Entering Gaussian System, Link 0=g09 Initial command: /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe /work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73870.inp -scrdir=/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/ Entering Link 1 = /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe PID= 73871. 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 23-Oct-2014 ****************************************** %rwf=B3LYP_631g2_Opt_S0_NoSymm_input0708-190033.rwf,1024GB %Mem=8000MB %NprocShared=8 Will use up to 8 processors via shared memory. --------------------------------- #P B3LYP/6-31G* # Opt Freq NoSymm --------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Thu Oct 23 02:12:18 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) ------------------------------------------------------ input0708.dat, no previous checkpoint file, 21/10/2014 ------------------------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 6 -4.66734 0.71889 1.84419 6 -4.69032 -0.91507 0.099 6 -6.14407 -0.45788 -0.1909 6 -6.8712 -0.19529 1.16503 6 -5.9942 0.65984 2.03528 1 -6.65997 -1.26188 -0.76953 1 -7.84353 0.31981 0.98135 1 -6.48473 1.2627 2.80872 1 -4.63315 -1.97524 0.49145 8 -3.95181 -0.07655 0.97634 8 -3.81854 -0.70742 -0.98656 8 -6.10113 0.73675 -0.94868 1 -6.96054 0.83217 -1.33633 8 -7.28678 -1.38557 1.77908 1 -6.52188 -1.81876 2.13822 6 -3.73155 1.64298 2.56869 8 -3.79464 3.00856 2.46869 8 -2.78115 1.33649 3.2473 6 -4.95511 3.64581 1.98273 1 -4.57804 4.57325 1.53927 1 -5.52448 3.06583 1.24243 1 -5.61093 3.87952 2.82882 6 -2.65583 -1.35373 -2.97845 6 -0.90842 -1.08286 -1.38814 6 -1.27121 -2.29636 -0.47425 6 -2.62959 -2.89741 -0.97708 6 -3.48328 -1.85796 -1.75913 1 -2.73756 -2.08542 -3.81769 1 -1.34631 -1.95677 0.58568 1 -2.4331 -3.75667 -1.66796 1 -4.43107 -2.32757 -2.11785 1 -1.39471 -0.16005 -0.99239 8 -1.26026 -1.35091 -2.73555 8 0.47747 -0.94171 -1.52867 8 -0.29444 -3.29385 -0.38714 1 -0.01029 -3.51304 -1.26684 8 -3.42759 -3.35582 0.09575 1 -2.91209 -3.99665 0.5697 6 -3.09831 0.02141 -3.5053 8 -4.42183 0.08129 -3.82706 8 -2.39968 0.99608 -3.70882 6 1.29366 1.30533 -0.87623 6 3.16628 -0.13564 -0.49886 6 3.50186 0.11468 -2.00054 6 2.20958 0.0796 -2.87578 6 0.91952 0.32611 -2.02711 1 1.80438 2.19608 -1.32923 1 4.21437 -0.6824 -2.33265 1 2.26012 0.87526 -3.65994 1 0.1395 0.79907 -2.67696 1 2.84541 -1.19491 -0.32902 8 2.18717 0.72876 0.06074 8 4.22616 0.28129 0.32148 8 4.08148 1.38146 -2.22639 1 4.93312 1.37803 -1.80962 8 2.13786 -1.07182 -3.66597 1 2.13551 -1.83088 -3.09475 6 0.06307 1.86021 -0.16031 8 -0.20481 2.05183 1.14159 8 -0.9192 2.30009 -0.76908 6 0.63842 1.61997 2.18757 1 1.64734 2.05362 2.12684 1 0.11268 2.0006 3.06921 1 0.69782 0.52674 2.22231 6 6.0897 -1.18416 1.00088 6 7.15245 0.72346 1.98618 6 5.79405 1.27372 2.5277 6 4.76572 0.11574 2.6681 6 4.6658 -0.64859 1.31271 1 6.39806 -1.84835 1.84976 1 5.41542 2.05505 1.82675 1 5.07103 -0.59621 3.47214 1 3.95192 -1.50574 1.39607 1 7.79861 1.53839 1.58586 8 7.02847 -0.11981 0.85984 8 7.77083 -0.04033 2.98007 1 8.68933 -0.12477 2.76177 8 5.96189 2.00912 3.70636 1 6.23535 1.41051 4.3916 8 3.51537 0.53825 3.13147 1 3.18763 1.21994 2.54837 6 6.16845 -2.04059 -0.26523 8 7.43541 -2.32879 -0.65641 8 5.22894 -2.5079 -0.884 6 7.62884 -3.13962 -1.79891 1 7.21174 -4.14263 -1.65988 1 7.20478 -2.68188 -2.69886 1 8.71897 -3.18214 -1.8666 6 -4.94308 1.29129 -4.33974 1 -4.42588 1.61464 -5.24978 1 -5.9781 1.01921 -4.56285 1 -4.91507 2.09292 -3.59165 19 -3.1123 2.55464 -0.86027 NAtoms= 93 NQM= 93 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 1 16 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 NucSpn= 0 0 0 0 0 1 1 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 16 16 1 16 1 12 16 16 12 1 AtmWgt= 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 NucSpn= 0 0 1 0 1 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 12 12 12 12 12 1 1 1 AtmWgt= 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 0 0 0 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 16 16 16 1 16 1 12 16 AtmWgt= 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 NucSpn= 1 1 0 0 0 1 0 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 16 12 12 12 12 12 1 1 1 1 AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 16 16 16 1 16 1 12 16 16 AtmWgt= 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 NucSpn= 1 0 0 0 1 0 1 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 AtZNuc= 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 12 1 1 1 12 12 12 12 12 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 0 1 1 1 0 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 1 1 1 1 16 16 1 16 1 16 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 NucSpn= 1 1 1 1 0 0 1 0 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 8.0000000 Atom 81 82 83 84 85 86 87 88 89 90 IAtWgt= 1 12 16 16 12 1 1 1 12 1 AtmWgt= 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 0 0 0 0 1 1 1 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= 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 91 92 93 IAtWgt= 1 1 39 AtmWgt= 1.0078250 1.0078250 38.9637079 NucSpn= 1 1 3 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 5.8500000 NMagM= 2.7928460 2.7928460 0.3914660 AtZNuc= 1.0000000 1.0000000 19.0000000 Leave Link 101 at Thu Oct 23 02:12:19 2014, MaxMem= 1048576000 cpu: 2.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3418 estimate D2E/DX2 ! ! R2 R(1,10) 1.3776 estimate D2E/DX2 ! ! R3 R(1,16) 1.5015 estimate D2E/DX2 ! ! R4 R(2,3) 1.5513 estimate D2E/DX2 ! ! R5 R(2,9) 1.1319 estimate D2E/DX2 ! ! R6 R(2,10) 1.4206 estimate D2E/DX2 ! ! R7 R(2,11) 1.4077 estimate D2E/DX2 ! ! R8 R(3,4) 1.5608 estimate D2E/DX2 ! ! R9 R(3,6) 1.1169 estimate D2E/DX2 ! ! R10 R(3,12) 1.4153 estimate D2E/DX2 ! ! R11 R(4,5) 1.5026 estimate D2E/DX2 ! ! R12 R(4,7) 1.1156 estimate D2E/DX2 ! ! R13 R(4,14) 1.4023 estimate D2E/DX2 ! ! R14 R(5,8) 1.0965 estimate D2E/DX2 ! ! R15 R(11,27) 1.4258 estimate D2E/DX2 ! ! R16 R(12,13) 0.9476 estimate D2E/DX2 ! ! R17 R(14,15) 0.9496 estimate D2E/DX2 ! ! R18 R(16,17) 1.3707 estimate D2E/DX2 ! ! R19 R(16,18) 1.2074 estimate D2E/DX2 ! ! R20 R(17,19) 1.4103 estimate D2E/DX2 ! ! R21 R(19,20) 1.095 estimate D2E/DX2 ! ! R22 R(19,21) 1.0994 estimate D2E/DX2 ! ! R23 R(19,22) 1.0957 estimate D2E/DX2 ! ! R24 R(23,27) 1.5574 estimate D2E/DX2 ! ! R25 R(23,28) 1.1164 estimate D2E/DX2 ! ! R26 R(23,33) 1.4166 estimate D2E/DX2 ! ! R27 R(23,39) 1.5376 estimate D2E/DX2 ! ! R28 R(24,25) 1.5619 estimate D2E/DX2 ! ! R29 R(24,32) 1.1156 estimate D2E/DX2 ! ! R30 R(24,33) 1.4182 estimate D2E/DX2 ! ! R31 R(24,34) 1.4001 estimate D2E/DX2 ! ! R32 R(25,26) 1.5682 estimate D2E/DX2 ! ! R33 R(25,29) 1.1155 estimate D2E/DX2 ! ! R34 R(25,35) 1.3988 estimate D2E/DX2 ! ! R35 R(26,27) 1.5559 estimate D2E/DX2 ! ! R36 R(26,30) 1.1199 estimate D2E/DX2 ! ! R37 R(26,37) 1.4135 estimate D2E/DX2 ! ! R38 R(27,31) 1.1169 estimate D2E/DX2 ! ! R39 R(34,46) 1.4322 estimate D2E/DX2 ! ! R40 R(35,36) 0.9501 estimate D2E/DX2 ! ! R41 R(37,38) 0.9492 estimate D2E/DX2 ! ! R42 R(39,40) 1.3634 estimate D2E/DX2 ! ! R43 R(39,41) 1.2163 estimate D2E/DX2 ! ! R44 R(40,89) 1.4137 estimate D2E/DX2 ! ! R45 R(42,46) 1.5567 estimate D2E/DX2 ! ! R46 R(42,47) 1.1223 estimate D2E/DX2 ! ! R47 R(42,52) 1.4173 estimate D2E/DX2 ! ! R48 R(42,58) 1.528 estimate D2E/DX2 ! ! R49 R(43,44) 1.5589 estimate D2E/DX2 ! ! R50 R(43,51) 1.1198 estimate D2E/DX2 ! ! R51 R(43,52) 1.4209 estimate D2E/DX2 ! ! R52 R(43,53) 1.4036 estimate D2E/DX2 ! ! R53 R(44,45) 1.5612 estimate D2E/DX2 ! ! R54 R(44,48) 1.1195 estimate D2E/DX2 ! ! R55 R(44,54) 1.4113 estimate D2E/DX2 ! ! R56 R(45,46) 1.5637 estimate D2E/DX2 ! ! R57 R(45,49) 1.1183 estimate D2E/DX2 ! ! R58 R(45,56) 1.3983 estimate D2E/DX2 ! ! R59 R(46,50) 1.12 estimate D2E/DX2 ! ! R60 R(53,69) 1.4285 estimate D2E/DX2 ! ! R61 R(54,55) 0.9482 estimate D2E/DX2 ! ! R62 R(56,57) 0.95 estimate D2E/DX2 ! ! R63 R(58,59) 1.3429 estimate D2E/DX2 ! ! R64 R(58,60) 1.2365 estimate D2E/DX2 ! ! R65 R(58,93) 3.3249 estimate D2E/DX2 ! ! R66 R(59,61) 1.4112 estimate D2E/DX2 ! ! R67 R(60,93) 2.2097 estimate D2E/DX2 ! ! R68 R(61,62) 1.0998 estimate D2E/DX2 ! ! R69 R(61,63) 1.0948 estimate D2E/DX2 ! ! R70 R(61,64) 1.0954 estimate D2E/DX2 ! ! R71 R(65,69) 1.5529 estimate D2E/DX2 ! ! R72 R(65,70) 1.1211 estimate D2E/DX2 ! ! R73 R(65,75) 1.4262 estimate D2E/DX2 ! ! R74 R(65,82) 1.5306 estimate D2E/DX2 ! ! R75 R(66,67) 1.5625 estimate D2E/DX2 ! ! R76 R(66,74) 1.1144 estimate D2E/DX2 ! ! R77 R(66,75) 1.4125 estimate D2E/DX2 ! ! R78 R(66,76) 1.3977 estimate D2E/DX2 ! ! R79 R(67,68) 1.555 estimate D2E/DX2 ! ! R80 R(67,71) 1.1159 estimate D2E/DX2 ! ! R81 R(67,78) 1.3994 estimate D2E/DX2 ! ! R82 R(68,69) 1.5593 estimate D2E/DX2 ! ! R83 R(68,72) 1.1165 estimate D2E/DX2 ! ! R84 R(68,80) 1.3988 estimate D2E/DX2 ! ! R85 R(69,73) 1.1186 estimate D2E/DX2 ! ! R86 R(76,77) 0.9478 estimate D2E/DX2 ! ! R87 R(78,79) 0.9501 estimate D2E/DX2 ! ! R88 R(80,81) 0.955 estimate D2E/DX2 ! ! R89 R(82,83) 1.3569 estimate D2E/DX2 ! ! R90 R(82,84) 1.2182 estimate D2E/DX2 ! ! R91 R(83,85) 1.4143 estimate D2E/DX2 ! ! R92 R(85,86) 1.0951 estimate D2E/DX2 ! ! R93 R(85,87) 1.0951 estimate D2E/DX2 ! ! R94 R(85,88) 1.0931 estimate D2E/DX2 ! ! R95 R(89,90) 1.0955 estimate D2E/DX2 ! ! R96 R(89,91) 1.0932 estimate D2E/DX2 ! ! R97 R(89,92) 1.0968 estimate D2E/DX2 ! ! A1 A(5,1,10) 125.3028 estimate D2E/DX2 ! ! A2 A(5,1,16) 125.0738 estimate D2E/DX2 ! ! A3 A(10,1,16) 109.6099 estimate D2E/DX2 ! ! A4 A(3,2,9) 112.8405 estimate D2E/DX2 ! ! A5 A(3,2,10) 115.3799 estimate D2E/DX2 ! ! A6 A(3,2,11) 113.1275 estimate D2E/DX2 ! ! A7 A(9,2,10) 108.2071 estimate D2E/DX2 ! ! A8 A(9,2,11) 111.978 estimate D2E/DX2 ! ! A9 A(10,2,11) 93.8553 estimate D2E/DX2 ! ! A10 A(2,3,4) 108.8937 estimate D2E/DX2 ! ! A11 A(2,3,6) 108.5146 estimate D2E/DX2 ! ! A12 A(2,3,12) 108.6861 estimate D2E/DX2 ! ! A13 A(4,3,6) 110.8539 estimate D2E/DX2 ! ! A14 A(4,3,12) 109.7089 estimate D2E/DX2 ! ! A15 A(6,3,12) 110.1352 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.0853 estimate D2E/DX2 ! ! A17 A(3,4,7) 109.919 estimate D2E/DX2 ! ! A18 A(3,4,14) 112.0646 estimate D2E/DX2 ! ! A19 A(5,4,7) 109.9567 estimate D2E/DX2 ! ! A20 A(5,4,14) 113.7291 estimate D2E/DX2 ! ! A21 A(7,4,14) 101.8716 estimate D2E/DX2 ! ! A22 A(1,5,4) 121.3127 estimate D2E/DX2 ! ! A23 A(1,5,8) 121.2405 estimate D2E/DX2 ! ! A24 A(4,5,8) 117.4085 estimate D2E/DX2 ! ! A25 A(1,10,2) 117.3764 estimate D2E/DX2 ! ! A26 A(2,11,27) 116.3872 estimate D2E/DX2 ! ! A27 A(3,12,13) 106.0518 estimate D2E/DX2 ! ! A28 A(4,14,15) 108.3071 estimate D2E/DX2 ! ! A29 A(1,16,17) 123.3159 estimate D2E/DX2 ! ! A30 A(1,16,18) 127.2693 estimate D2E/DX2 ! ! A31 A(17,16,18) 109.2777 estimate D2E/DX2 ! ! A32 A(16,17,19) 120.8763 estimate D2E/DX2 ! ! A33 A(17,19,20) 103.8226 estimate D2E/DX2 ! ! A34 A(17,19,21) 114.8231 estimate D2E/DX2 ! ! A35 A(17,19,22) 108.8327 estimate D2E/DX2 ! ! A36 A(20,19,21) 110.6386 estimate D2E/DX2 ! ! A37 A(20,19,22) 109.7659 estimate D2E/DX2 ! ! A38 A(21,19,22) 108.815 estimate D2E/DX2 ! ! A39 A(27,23,28) 109.7218 estimate D2E/DX2 ! ! A40 A(27,23,33) 112.9429 estimate D2E/DX2 ! ! A41 A(27,23,39) 113.8848 estimate D2E/DX2 ! ! A42 A(28,23,33) 101.673 estimate D2E/DX2 ! ! A43 A(28,23,39) 107.9077 estimate D2E/DX2 ! ! A44 A(33,23,39) 109.9056 estimate D2E/DX2 ! ! A45 A(25,24,32) 109.5031 estimate D2E/DX2 ! ! A46 A(25,24,33) 110.5759 estimate D2E/DX2 ! ! A47 A(25,24,34) 111.5293 estimate D2E/DX2 ! ! A48 A(32,24,33) 112.6583 estimate D2E/DX2 ! ! A49 A(32,24,34) 112.561 estimate D2E/DX2 ! ! A50 A(33,24,34) 99.7451 estimate D2E/DX2 ! ! A51 A(24,25,26) 108.1422 estimate D2E/DX2 ! ! A52 A(24,25,29) 109.5766 estimate D2E/DX2 ! ! A53 A(24,25,35) 115.3597 estimate D2E/DX2 ! ! A54 A(26,25,29) 111.2857 estimate D2E/DX2 ! ! A55 A(26,25,35) 110.5798 estimate D2E/DX2 ! ! A56 A(29,25,35) 101.8249 estimate D2E/DX2 ! ! A57 A(25,26,27) 112.3567 estimate D2E/DX2 ! ! A58 A(25,26,30) 109.8703 estimate D2E/DX2 ! ! A59 A(25,26,37) 111.713 estimate D2E/DX2 ! ! A60 A(27,26,30) 107.3833 estimate D2E/DX2 ! ! A61 A(27,26,37) 106.762 estimate D2E/DX2 ! ! A62 A(30,26,37) 108.5694 estimate D2E/DX2 ! ! A63 A(11,27,23) 106.7309 estimate D2E/DX2 ! ! A64 A(11,27,26) 113.313 estimate D2E/DX2 ! ! A65 A(11,27,31) 108.286 estimate D2E/DX2 ! ! A66 A(23,27,26) 108.5598 estimate D2E/DX2 ! ! A67 A(23,27,31) 109.6035 estimate D2E/DX2 ! ! A68 A(26,27,31) 110.2509 estimate D2E/DX2 ! ! A69 A(23,33,24) 114.0613 estimate D2E/DX2 ! ! A70 A(24,34,46) 115.4477 estimate D2E/DX2 ! ! A71 A(25,35,36) 108.4029 estimate D2E/DX2 ! ! A72 A(26,37,38) 106.9369 estimate D2E/DX2 ! ! A73 A(23,39,40) 113.5465 estimate D2E/DX2 ! ! A74 A(23,39,41) 127.4935 estimate D2E/DX2 ! ! A75 A(40,39,41) 118.8744 estimate D2E/DX2 ! ! A76 A(39,40,89) 118.7574 estimate D2E/DX2 ! ! A77 A(46,42,47) 108.073 estimate D2E/DX2 ! ! A78 A(46,42,52) 112.6044 estimate D2E/DX2 ! ! A79 A(46,42,58) 112.4111 estimate D2E/DX2 ! ! A80 A(47,42,52) 107.6286 estimate D2E/DX2 ! ! A81 A(47,42,58) 105.5095 estimate D2E/DX2 ! ! A82 A(52,42,58) 110.2252 estimate D2E/DX2 ! ! A83 A(44,43,51) 111.0804 estimate D2E/DX2 ! ! A84 A(44,43,52) 115.4688 estimate D2E/DX2 ! ! A85 A(44,43,53) 110.6549 estimate D2E/DX2 ! ! A86 A(51,43,52) 108.5596 estimate D2E/DX2 ! ! A87 A(51,43,53) 114.1249 estimate D2E/DX2 ! ! A88 A(52,43,53) 96.2833 estimate D2E/DX2 ! ! A89 A(43,44,45) 110.9919 estimate D2E/DX2 ! ! A90 A(43,44,48) 107.9654 estimate D2E/DX2 ! ! A91 A(43,44,54) 112.7485 estimate D2E/DX2 ! ! A92 A(45,44,48) 110.1526 estimate D2E/DX2 ! ! A93 A(45,44,54) 105.6888 estimate D2E/DX2 ! ! A94 A(48,44,54) 109.2825 estimate D2E/DX2 ! ! A95 A(44,45,46) 112.0299 estimate D2E/DX2 ! ! A96 A(44,45,49) 109.86 estimate D2E/DX2 ! ! A97 A(44,45,56) 112.1951 estimate D2E/DX2 ! ! A98 A(46,45,49) 107.8002 estimate D2E/DX2 ! ! A99 A(46,45,56) 113.215 estimate D2E/DX2 ! ! A100 A(49,45,56) 101.0656 estimate D2E/DX2 ! ! A101 A(34,46,42) 111.9454 estimate D2E/DX2 ! ! A102 A(34,46,45) 107.6962 estimate D2E/DX2 ! ! A103 A(34,46,50) 111.1482 estimate D2E/DX2 ! ! A104 A(42,46,45) 107.5845 estimate D2E/DX2 ! ! A105 A(42,46,50) 109.3116 estimate D2E/DX2 ! ! A106 A(45,46,50) 109.0397 estimate D2E/DX2 ! ! A107 A(42,52,43) 114.9315 estimate D2E/DX2 ! ! A108 A(43,53,69) 116.3973 estimate D2E/DX2 ! ! A109 A(44,54,55) 107.1755 estimate D2E/DX2 ! ! A110 A(45,56,57) 108.559 estimate D2E/DX2 ! ! A111 A(42,58,59) 131.8121 estimate D2E/DX2 ! ! A112 A(42,58,60) 122.567 estimate D2E/DX2 ! ! A113 A(42,58,93) 138.2747 estimate D2E/DX2 ! ! A114 A(59,58,60) 105.5493 estimate D2E/DX2 ! ! A115 A(59,58,93) 89.0709 estimate D2E/DX2 ! ! A116 A(58,59,61) 123.7579 estimate D2E/DX2 ! ! A117 A(59,61,62) 112.7391 estimate D2E/DX2 ! ! A118 A(59,61,63) 101.7445 estimate D2E/DX2 ! ! A119 A(59,61,64) 111.181 estimate D2E/DX2 ! ! A120 A(62,61,63) 110.359 estimate D2E/DX2 ! ! A121 A(62,61,64) 110.2128 estimate D2E/DX2 ! ! A122 A(63,61,64) 110.3335 estimate D2E/DX2 ! ! A123 A(69,65,70) 107.7272 estimate D2E/DX2 ! ! A124 A(69,65,75) 111.4711 estimate D2E/DX2 ! ! A125 A(69,65,82) 113.9695 estimate D2E/DX2 ! ! A126 A(70,65,75) 109.6316 estimate D2E/DX2 ! ! A127 A(70,65,82) 106.302 estimate D2E/DX2 ! ! A128 A(75,65,82) 107.5719 estimate D2E/DX2 ! ! A129 A(67,66,74) 111.7814 estimate D2E/DX2 ! ! A130 A(67,66,75) 114.2247 estimate D2E/DX2 ! ! A131 A(67,66,76) 109.3083 estimate D2E/DX2 ! ! A132 A(74,66,75) 101.5962 estimate D2E/DX2 ! ! A133 A(74,66,76) 113.4853 estimate D2E/DX2 ! ! A134 A(75,66,76) 106.2375 estimate D2E/DX2 ! ! A135 A(66,67,68) 110.1186 estimate D2E/DX2 ! ! A136 A(66,67,71) 108.8979 estimate D2E/DX2 ! ! A137 A(66,67,78) 111.8835 estimate D2E/DX2 ! ! A138 A(68,67,71) 110.7166 estimate D2E/DX2 ! ! A139 A(68,67,78) 113.2417 estimate D2E/DX2 ! ! A140 A(71,67,78) 101.6433 estimate D2E/DX2 ! ! A141 A(67,68,69) 109.2036 estimate D2E/DX2 ! ! A142 A(67,68,72) 111.0409 estimate D2E/DX2 ! ! A143 A(67,68,80) 113.3344 estimate D2E/DX2 ! ! A144 A(69,68,72) 109.3258 estimate D2E/DX2 ! ! A145 A(69,68,80) 112.2555 estimate D2E/DX2 ! ! A146 A(72,68,80) 101.4485 estimate D2E/DX2 ! ! A147 A(53,69,65) 111.5536 estimate D2E/DX2 ! ! A148 A(53,69,68) 107.6865 estimate D2E/DX2 ! ! A149 A(53,69,73) 110.7389 estimate D2E/DX2 ! ! A150 A(65,69,68) 106.5494 estimate D2E/DX2 ! ! A151 A(65,69,73) 109.6251 estimate D2E/DX2 ! ! A152 A(68,69,73) 110.5934 estimate D2E/DX2 ! ! A153 A(65,75,66) 115.1158 estimate D2E/DX2 ! ! A154 A(66,76,77) 108.2789 estimate D2E/DX2 ! ! A155 A(67,78,79) 108.1133 estimate D2E/DX2 ! ! A156 A(68,80,81) 108.669 estimate D2E/DX2 ! ! A157 A(65,82,83) 113.9133 estimate D2E/DX2 ! ! A158 A(65,82,84) 126.5235 estimate D2E/DX2 ! ! A159 A(83,82,84) 119.4846 estimate D2E/DX2 ! ! A160 A(82,83,85) 118.8395 estimate D2E/DX2 ! ! A161 A(83,85,86) 111.7426 estimate D2E/DX2 ! ! A162 A(83,85,87) 111.7943 estimate D2E/DX2 ! ! A163 A(83,85,88) 102.0477 estimate D2E/DX2 ! ! A164 A(86,85,87) 109.8567 estimate D2E/DX2 ! ! A165 A(86,85,88) 110.6147 estimate D2E/DX2 ! ! A166 A(87,85,88) 110.583 estimate D2E/DX2 ! ! A167 A(40,89,90) 112.3204 estimate D2E/DX2 ! ! A168 A(40,89,91) 102.1269 estimate D2E/DX2 ! ! A169 A(40,89,92) 111.6402 estimate D2E/DX2 ! ! A170 A(90,89,91) 110.5428 estimate D2E/DX2 ! ! A171 A(90,89,92) 109.8028 estimate D2E/DX2 ! ! A172 A(91,89,92) 110.1991 estimate D2E/DX2 ! ! D1 D(10,1,5,4) -7.8868 estimate D2E/DX2 ! ! D2 D(10,1,5,8) 174.4205 estimate D2E/DX2 ! ! D3 D(16,1,5,4) 173.5883 estimate D2E/DX2 ! ! D4 D(16,1,5,8) -4.1044 estimate D2E/DX2 ! ! D5 D(5,1,10,2) 7.9193 estimate D2E/DX2 ! ! D6 D(16,1,10,2) -173.3622 estimate D2E/DX2 ! ! D7 D(5,1,16,17) -63.3369 estimate D2E/DX2 ! ! D8 D(5,1,16,18) 121.3859 estimate D2E/DX2 ! ! D9 D(10,1,16,17) 117.941 estimate D2E/DX2 ! ! D10 D(10,1,16,18) -57.3362 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 73.6276 estimate D2E/DX2 ! ! D12 D(9,2,3,6) -47.1301 estimate D2E/DX2 ! ! D13 D(9,2,3,12) -166.8979 estimate D2E/DX2 ! ! D14 D(10,2,3,4) -51.4768 estimate D2E/DX2 ! ! D15 D(10,2,3,6) -172.2346 estimate D2E/DX2 ! ! D16 D(10,2,3,12) 67.9976 estimate D2E/DX2 ! ! D17 D(11,2,3,4) -157.9486 estimate D2E/DX2 ! ! D18 D(11,2,3,6) 81.2936 estimate D2E/DX2 ! ! D19 D(11,2,3,12) -38.4741 estimate D2E/DX2 ! ! D20 D(3,2,10,1) 23.4071 estimate D2E/DX2 ! ! D21 D(9,2,10,1) -104.0608 estimate D2E/DX2 ! ! D22 D(11,2,10,1) 141.2917 estimate D2E/DX2 ! ! D23 D(3,2,11,27) -102.7879 estimate D2E/DX2 ! ! D24 D(9,2,11,27) 26.0807 estimate D2E/DX2 ! ! D25 D(10,2,11,27) 137.482 estimate D2E/DX2 ! ! D26 D(2,3,4,5) 48.4226 estimate D2E/DX2 ! ! D27 D(2,3,4,7) 169.0545 estimate D2E/DX2 ! ! D28 D(2,3,4,14) -78.4268 estimate D2E/DX2 ! ! D29 D(6,3,4,5) 167.7328 estimate D2E/DX2 ! ! D30 D(6,3,4,7) -71.6353 estimate D2E/DX2 ! ! D31 D(6,3,4,14) 40.8833 estimate D2E/DX2 ! ! D32 D(12,3,4,5) -70.4134 estimate D2E/DX2 ! ! D33 D(12,3,4,7) 50.2185 estimate D2E/DX2 ! ! D34 D(12,3,4,14) 162.7371 estimate D2E/DX2 ! ! D35 D(2,3,12,13) 162.3385 estimate D2E/DX2 ! ! D36 D(4,3,12,13) -78.6975 estimate D2E/DX2 ! ! D37 D(6,3,12,13) 43.5851 estimate D2E/DX2 ! ! D38 D(3,4,5,1) -22.3175 estimate D2E/DX2 ! ! D39 D(3,4,5,8) 155.4604 estimate D2E/DX2 ! ! D40 D(7,4,5,1) -142.9263 estimate D2E/DX2 ! ! D41 D(7,4,5,8) 34.8516 estimate D2E/DX2 ! ! D42 D(14,4,5,1) 103.5774 estimate D2E/DX2 ! ! D43 D(14,4,5,8) -78.6447 estimate D2E/DX2 ! ! D44 D(3,4,14,15) 74.0731 estimate D2E/DX2 ! ! D45 D(5,4,14,15) -50.2302 estimate D2E/DX2 ! ! D46 D(7,4,14,15) -168.4844 estimate D2E/DX2 ! ! D47 D(2,11,27,23) 173.625 estimate D2E/DX2 ! ! D48 D(2,11,27,26) -66.9389 estimate D2E/DX2 ! ! D49 D(2,11,27,31) 55.7006 estimate D2E/DX2 ! ! D50 D(1,16,17,19) 17.8048 estimate D2E/DX2 ! ! D51 D(18,16,17,19) -166.1756 estimate D2E/DX2 ! ! D52 D(16,17,19,20) -151.8628 estimate D2E/DX2 ! ! D53 D(16,17,19,21) -30.9493 estimate D2E/DX2 ! ! D54 D(16,17,19,22) 91.273 estimate D2E/DX2 ! ! D55 D(28,23,27,11) -155.7283 estimate D2E/DX2 ! ! D56 D(28,23,27,26) 81.8024 estimate D2E/DX2 ! ! D57 D(28,23,27,31) -38.673 estimate D2E/DX2 ! ! D58 D(33,23,27,11) 91.6192 estimate D2E/DX2 ! ! D59 D(33,23,27,26) -30.8501 estimate D2E/DX2 ! ! D60 D(33,23,27,31) -151.3255 estimate D2E/DX2 ! ! D61 D(39,23,27,11) -34.6652 estimate D2E/DX2 ! ! D62 D(39,23,27,26) -157.1345 estimate D2E/DX2 ! ! D63 D(39,23,27,31) 82.3901 estimate D2E/DX2 ! ! D64 D(27,23,33,24) -32.4262 estimate D2E/DX2 ! ! D65 D(28,23,33,24) -149.9187 estimate D2E/DX2 ! ! D66 D(39,23,33,24) 95.9556 estimate D2E/DX2 ! ! D67 D(27,23,39,40) -55.1896 estimate D2E/DX2 ! ! D68 D(27,23,39,41) 128.2485 estimate D2E/DX2 ! ! D69 D(28,23,39,40) 66.8796 estimate D2E/DX2 ! ! D70 D(28,23,39,41) -109.6823 estimate D2E/DX2 ! ! D71 D(33,23,39,40) 176.9484 estimate D2E/DX2 ! ! D72 D(33,23,39,41) 0.3865 estimate D2E/DX2 ! ! D73 D(32,24,25,26) 86.7518 estimate D2E/DX2 ! ! D74 D(32,24,25,29) -34.7128 estimate D2E/DX2 ! ! D75 D(32,24,25,35) -148.8701 estimate D2E/DX2 ! ! D76 D(33,24,25,26) -37.9628 estimate D2E/DX2 ! ! D77 D(33,24,25,29) -159.4274 estimate D2E/DX2 ! ! D78 D(33,24,25,35) 86.4153 estimate D2E/DX2 ! ! D79 D(34,24,25,26) -147.9892 estimate D2E/DX2 ! ! D80 D(34,24,25,29) 90.5461 estimate D2E/DX2 ! ! D81 D(34,24,25,35) -23.6111 estimate D2E/DX2 ! ! D82 D(25,24,33,23) 71.3517 estimate D2E/DX2 ! ! D83 D(32,24,33,23) -51.5461 estimate D2E/DX2 ! ! D84 D(34,24,33,23) -171.1195 estimate D2E/DX2 ! ! D85 D(25,24,34,46) -163.5104 estimate D2E/DX2 ! ! D86 D(32,24,34,46) -39.9689 estimate D2E/DX2 ! ! D87 D(33,24,34,46) 79.6758 estimate D2E/DX2 ! ! D88 D(24,25,26,27) -23.7935 estimate D2E/DX2 ! ! D89 D(24,25,26,30) 95.6877 estimate D2E/DX2 ! ! D90 D(24,25,26,37) -143.7557 estimate D2E/DX2 ! ! D91 D(29,25,26,27) 96.6088 estimate D2E/DX2 ! ! D92 D(29,25,26,30) -143.9101 estimate D2E/DX2 ! ! D93 D(29,25,26,37) -23.3535 estimate D2E/DX2 ! ! D94 D(35,25,26,27) -150.9833 estimate D2E/DX2 ! ! D95 D(35,25,26,30) -31.5022 estimate D2E/DX2 ! ! D96 D(35,25,26,37) 89.0544 estimate D2E/DX2 ! ! D97 D(24,25,35,36) -48.5832 estimate D2E/DX2 ! ! D98 D(26,25,35,36) 74.5121 estimate D2E/DX2 ! ! D99 D(29,25,35,36) -167.1427 estimate D2E/DX2 ! ! D100 D(25,26,27,11) -59.5941 estimate D2E/DX2 ! ! D101 D(25,26,27,23) 58.7884 estimate D2E/DX2 ! ! D102 D(25,26,27,31) 178.8618 estimate D2E/DX2 ! ! D103 D(30,26,27,11) 179.4844 estimate D2E/DX2 ! ! D104 D(30,26,27,23) -62.133 estimate D2E/DX2 ! ! D105 D(30,26,27,31) 57.9403 estimate D2E/DX2 ! ! D106 D(37,26,27,11) 63.2022 estimate D2E/DX2 ! ! D107 D(37,26,27,23) -178.4152 estimate D2E/DX2 ! ! D108 D(37,26,27,31) -58.3419 estimate D2E/DX2 ! ! D109 D(25,26,37,38) -57.347 estimate D2E/DX2 ! ! D110 D(27,26,37,38) 179.4554 estimate D2E/DX2 ! ! D111 D(30,26,37,38) 63.9664 estimate D2E/DX2 ! ! D112 D(24,34,46,42) 94.5554 estimate D2E/DX2 ! ! D113 D(24,34,46,45) -147.3811 estimate D2E/DX2 ! ! D114 D(24,34,46,50) -28.0023 estimate D2E/DX2 ! ! D115 D(23,39,40,89) -179.1857 estimate D2E/DX2 ! ! D116 D(41,39,40,89) -2.3005 estimate D2E/DX2 ! ! D117 D(39,40,89,90) 57.8122 estimate D2E/DX2 ! ! D118 D(39,40,89,91) 176.2497 estimate D2E/DX2 ! ! D119 D(39,40,89,92) -66.0277 estimate D2E/DX2 ! ! D120 D(47,42,46,34) 169.7141 estimate D2E/DX2 ! ! D121 D(47,42,46,45) 51.5842 estimate D2E/DX2 ! ! D122 D(47,42,46,50) -66.6889 estimate D2E/DX2 ! ! D123 D(52,42,46,34) 50.9675 estimate D2E/DX2 ! ! D124 D(52,42,46,45) -67.1624 estimate D2E/DX2 ! ! D125 D(52,42,46,50) 174.5645 estimate D2E/DX2 ! ! D126 D(58,42,46,34) -74.2565 estimate D2E/DX2 ! ! D127 D(58,42,46,45) 167.6136 estimate D2E/DX2 ! ! D128 D(58,42,46,50) 49.3405 estimate D2E/DX2 ! ! D129 D(46,42,52,43) 36.8111 estimate D2E/DX2 ! ! D130 D(47,42,52,43) -82.1951 estimate D2E/DX2 ! ! D131 D(58,42,52,43) 163.2172 estimate D2E/DX2 ! ! D132 D(46,42,58,59) 137.0516 estimate D2E/DX2 ! ! D133 D(46,42,58,60) -46.4962 estimate D2E/DX2 ! ! D134 D(46,42,58,93) -28.965 estimate D2E/DX2 ! ! D135 D(47,42,58,59) -105.3872 estimate D2E/DX2 ! ! D136 D(47,42,58,60) 71.065 estimate D2E/DX2 ! ! D137 D(47,42,58,93) 88.5962 estimate D2E/DX2 ! ! D138 D(52,42,58,59) 10.537 estimate D2E/DX2 ! ! D139 D(52,42,58,60) -173.0108 estimate D2E/DX2 ! ! D140 D(52,42,58,93) -155.4796 estimate D2E/DX2 ! ! D141 D(51,43,44,45) 69.6974 estimate D2E/DX2 ! ! D142 D(51,43,44,48) -51.1226 estimate D2E/DX2 ! ! D143 D(51,43,44,54) -171.9462 estimate D2E/DX2 ! ! D144 D(52,43,44,45) -54.4582 estimate D2E/DX2 ! ! D145 D(52,43,44,48) -175.2782 estimate D2E/DX2 ! ! D146 D(52,43,44,54) 63.8982 estimate D2E/DX2 ! ! D147 D(53,43,44,45) -162.4635 estimate D2E/DX2 ! ! D148 D(53,43,44,48) 76.7164 estimate D2E/DX2 ! ! D149 D(53,43,44,54) -44.1071 estimate D2E/DX2 ! ! D150 D(44,43,52,42) 24.0374 estimate D2E/DX2 ! ! D151 D(51,43,52,42) -101.4251 estimate D2E/DX2 ! ! D152 D(53,43,52,42) 140.4936 estimate D2E/DX2 ! ! D153 D(44,43,53,69) -130.9987 estimate D2E/DX2 ! ! D154 D(51,43,53,69) -4.8421 estimate D2E/DX2 ! ! D155 D(52,43,53,69) 108.7467 estimate D2E/DX2 ! ! D156 D(43,44,45,46) 20.7299 estimate D2E/DX2 ! ! D157 D(43,44,45,49) 140.5175 estimate D2E/DX2 ! ! D158 D(43,44,45,56) -107.9043 estimate D2E/DX2 ! ! D159 D(48,44,45,46) 140.25 estimate D2E/DX2 ! ! D160 D(48,44,45,49) -99.9624 estimate D2E/DX2 ! ! D161 D(48,44,45,56) 11.6158 estimate D2E/DX2 ! ! D162 D(54,44,45,46) -101.816 estimate D2E/DX2 ! ! D163 D(54,44,45,49) 17.9716 estimate D2E/DX2 ! ! D164 D(54,44,45,56) 129.5498 estimate D2E/DX2 ! ! D165 D(43,44,54,55) 66.9605 estimate D2E/DX2 ! ! D166 D(45,44,54,55) -171.6228 estimate D2E/DX2 ! ! D167 D(48,44,54,55) -53.1078 estimate D2E/DX2 ! ! D168 D(44,45,46,34) -87.8101 estimate D2E/DX2 ! ! D169 D(44,45,46,42) 33.0293 estimate D2E/DX2 ! ! D170 D(44,45,46,50) 151.4774 estimate D2E/DX2 ! ! D171 D(49,45,46,34) 151.2043 estimate D2E/DX2 ! ! D172 D(49,45,46,42) -87.9563 estimate D2E/DX2 ! ! D173 D(49,45,46,50) 30.4919 estimate D2E/DX2 ! ! D174 D(56,45,46,34) 40.285 estimate D2E/DX2 ! ! D175 D(56,45,46,42) 161.1244 estimate D2E/DX2 ! ! D176 D(56,45,46,50) -80.4274 estimate D2E/DX2 ! ! D177 D(44,45,56,57) 60.1162 estimate D2E/DX2 ! ! D178 D(46,45,56,57) -67.8931 estimate D2E/DX2 ! ! D179 D(49,45,56,57) 177.0945 estimate D2E/DX2 ! ! D180 D(43,53,69,65) 111.7894 estimate D2E/DX2 ! ! D181 D(43,53,69,68) -131.6332 estimate D2E/DX2 ! ! D182 D(43,53,69,73) -10.6018 estimate D2E/DX2 ! ! D183 D(42,58,59,61) -6.617 estimate D2E/DX2 ! ! D184 D(60,58,59,61) 176.4861 estimate D2E/DX2 ! ! D185 D(93,58,59,61) 164.1269 estimate D2E/DX2 ! ! D186 D(58,59,61,62) 58.989 estimate D2E/DX2 ! ! D187 D(58,59,61,63) 177.1805 estimate D2E/DX2 ! ! D188 D(58,59,61,64) -65.3557 estimate D2E/DX2 ! ! D189 D(70,65,69,53) 176.1295 estimate D2E/DX2 ! ! D190 D(70,65,69,68) 58.8624 estimate D2E/DX2 ! ! D191 D(70,65,69,73) -60.8418 estimate D2E/DX2 ! ! D192 D(75,65,69,53) 55.8144 estimate D2E/DX2 ! ! D193 D(75,65,69,68) -61.4527 estimate D2E/DX2 ! ! D194 D(75,65,69,73) 178.8431 estimate D2E/DX2 ! ! D195 D(82,65,69,53) -66.1846 estimate D2E/DX2 ! ! D196 D(82,65,69,68) 176.5483 estimate D2E/DX2 ! ! D197 D(82,65,69,73) 56.8441 estimate D2E/DX2 ! ! D198 D(69,65,75,66) 58.4495 estimate D2E/DX2 ! ! D199 D(70,65,75,66) -60.7392 estimate D2E/DX2 ! ! D200 D(82,65,75,66) -175.926 estimate D2E/DX2 ! ! D201 D(69,65,82,83) 169.9791 estimate D2E/DX2 ! ! D202 D(69,65,82,84) -13.2881 estimate D2E/DX2 ! ! D203 D(70,65,82,83) -71.5179 estimate D2E/DX2 ! ! D204 D(70,65,82,84) 105.2149 estimate D2E/DX2 ! ! D205 D(75,65,82,83) 45.8557 estimate D2E/DX2 ! ! D206 D(75,65,82,84) -137.4114 estimate D2E/DX2 ! ! D207 D(74,66,67,68) 162.7654 estimate D2E/DX2 ! ! D208 D(74,66,67,71) 41.1914 estimate D2E/DX2 ! ! D209 D(74,66,67,78) -70.363 estimate D2E/DX2 ! ! D210 D(75,66,67,68) 48.1099 estimate D2E/DX2 ! ! D211 D(75,66,67,71) -73.4642 estimate D2E/DX2 ! ! D212 D(75,66,67,78) 174.9814 estimate D2E/DX2 ! ! D213 D(76,66,67,68) -70.7411 estimate D2E/DX2 ! ! D214 D(76,66,67,71) 167.6848 estimate D2E/DX2 ! ! D215 D(76,66,67,78) 56.1304 estimate D2E/DX2 ! ! D216 D(67,66,75,65) -51.1572 estimate D2E/DX2 ! ! D217 D(74,66,75,65) -171.6682 estimate D2E/DX2 ! ! D218 D(76,66,75,65) 69.4187 estimate D2E/DX2 ! ! D219 D(67,66,76,77) -161.5281 estimate D2E/DX2 ! ! D220 D(74,66,76,77) -36.0123 estimate D2E/DX2 ! ! D221 D(75,66,76,77) 74.77 estimate D2E/DX2 ! ! D222 D(66,67,68,69) -53.1877 estimate D2E/DX2 ! ! D223 D(66,67,68,72) 67.4404 estimate D2E/DX2 ! ! D224 D(66,67,68,80) -179.1342 estimate D2E/DX2 ! ! D225 D(71,67,68,69) 67.2974 estimate D2E/DX2 ! ! D226 D(71,67,68,72) -172.0746 estimate D2E/DX2 ! ! D227 D(71,67,68,80) -58.6492 estimate D2E/DX2 ! ! D228 D(78,67,68,69) -179.2963 estimate D2E/DX2 ! ! D229 D(78,67,68,72) -58.6682 estimate D2E/DX2 ! ! D230 D(78,67,68,80) 54.7572 estimate D2E/DX2 ! ! D231 D(66,67,78,79) -67.4629 estimate D2E/DX2 ! ! D232 D(68,67,78,79) 57.7006 estimate D2E/DX2 ! ! D233 D(71,67,78,79) 176.4887 estimate D2E/DX2 ! ! D234 D(67,68,69,53) -60.4436 estimate D2E/DX2 ! ! D235 D(67,68,69,65) 59.3593 estimate D2E/DX2 ! ! D236 D(67,68,69,73) 178.434 estimate D2E/DX2 ! ! D237 D(72,68,69,53) 177.8853 estimate D2E/DX2 ! ! D238 D(72,68,69,65) -62.3118 estimate D2E/DX2 ! ! D239 D(72,68,69,73) 56.7628 estimate D2E/DX2 ! ! D240 D(80,68,69,53) 66.1212 estimate D2E/DX2 ! ! D241 D(80,68,69,65) -174.0759 estimate D2E/DX2 ! ! D242 D(80,68,69,73) -55.0012 estimate D2E/DX2 ! ! D243 D(67,68,80,81) 55.9945 estimate D2E/DX2 ! ! D244 D(69,68,80,81) -68.3099 estimate D2E/DX2 ! ! D245 D(72,68,80,81) 175.0931 estimate D2E/DX2 ! ! D246 D(65,82,83,85) 178.6322 estimate D2E/DX2 ! ! D247 D(84,82,83,85) 1.6481 estimate D2E/DX2 ! ! D248 D(82,83,85,86) -62.4473 estimate D2E/DX2 ! ! D249 D(82,83,85,87) 61.1465 estimate D2E/DX2 ! ! D250 D(82,83,85,88) 179.3429 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 529 maximum allowed number of steps= 558. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:12:19 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.667340 0.718887 1.844186 2 6 0 -4.690322 -0.915068 0.099003 3 6 0 -6.144065 -0.457882 -0.190897 4 6 0 -6.871203 -0.195290 1.165028 5 6 0 -5.994198 0.659841 2.035283 6 1 0 -6.659973 -1.261878 -0.769532 7 1 0 -7.843528 0.319807 0.981346 8 1 0 -6.484728 1.262705 2.808719 9 1 0 -4.633145 -1.975242 0.491452 10 8 0 -3.951808 -0.076549 0.976335 11 8 0 -3.818540 -0.707419 -0.986563 12 8 0 -6.101127 0.736748 -0.948675 13 1 0 -6.960536 0.832171 -1.336329 14 8 0 -7.286778 -1.385566 1.779078 15 1 0 -6.521883 -1.818755 2.138223 16 6 0 -3.731551 1.642979 2.568692 17 8 0 -3.794638 3.008556 2.468685 18 8 0 -2.781149 1.336486 3.247299 19 6 0 -4.955106 3.645809 1.982726 20 1 0 -4.578044 4.573246 1.539272 21 1 0 -5.524478 3.065829 1.242431 22 1 0 -5.610929 3.879517 2.828819 23 6 0 -2.655834 -1.353731 -2.978447 24 6 0 -0.908415 -1.082855 -1.388136 25 6 0 -1.271206 -2.296364 -0.474254 26 6 0 -2.629588 -2.897414 -0.977082 27 6 0 -3.483277 -1.857960 -1.759127 28 1 0 -2.737563 -2.085415 -3.817694 29 1 0 -1.346306 -1.956765 0.585678 30 1 0 -2.433103 -3.756672 -1.667964 31 1 0 -4.431071 -2.327570 -2.117850 32 1 0 -1.394705 -0.160052 -0.992386 33 8 0 -1.260259 -1.350911 -2.735553 34 8 0 0.477465 -0.941705 -1.528670 35 8 0 -0.294444 -3.293852 -0.387135 36 1 0 -0.010286 -3.513040 -1.266836 37 8 0 -3.427585 -3.355816 0.095748 38 1 0 -2.912089 -3.996648 0.569699 39 6 0 -3.098314 0.021405 -3.505298 40 8 0 -4.421831 0.081287 -3.827062 41 8 0 -2.399682 0.996080 -3.708817 42 6 0 1.293661 1.305332 -0.876230 43 6 0 3.166277 -0.135638 -0.498859 44 6 0 3.501862 0.114675 -2.000541 45 6 0 2.209576 0.079601 -2.875776 46 6 0 0.919518 0.326105 -2.027106 47 1 0 1.804376 2.196081 -1.329226 48 1 0 4.214370 -0.682397 -2.332648 49 1 0 2.260123 0.875260 -3.659936 50 1 0 0.139495 0.799068 -2.676960 51 1 0 2.845406 -1.194913 -0.329022 52 8 0 2.187175 0.728756 0.060740 53 8 0 4.226158 0.281292 0.321484 54 8 0 4.081476 1.381463 -2.226389 55 1 0 4.933115 1.378026 -1.809624 56 8 0 2.137859 -1.071820 -3.665966 57 1 0 2.135508 -1.830882 -3.094750 58 6 0 0.063069 1.860205 -0.160309 59 8 0 -0.204807 2.051828 1.141592 60 8 0 -0.919203 2.300092 -0.769075 61 6 0 0.638422 1.619973 2.187566 62 1 0 1.647342 2.053619 2.126838 63 1 0 0.112683 2.000603 3.069213 64 1 0 0.697822 0.526736 2.222308 65 6 0 6.089696 -1.184159 1.000883 66 6 0 7.152446 0.723460 1.986183 67 6 0 5.794051 1.273722 2.527701 68 6 0 4.765720 0.115740 2.668100 69 6 0 4.665798 -0.648593 1.312706 70 1 0 6.398059 -1.848348 1.849762 71 1 0 5.415423 2.055049 1.826754 72 1 0 5.071032 -0.596208 3.472142 73 1 0 3.951916 -1.505741 1.396066 74 1 0 7.798612 1.538391 1.585861 75 8 0 7.028472 -0.119809 0.859835 76 8 0 7.770832 -0.040332 2.980066 77 1 0 8.689325 -0.124774 2.761768 78 8 0 5.961892 2.009121 3.706361 79 1 0 6.235353 1.410510 4.391600 80 8 0 3.515372 0.538253 3.131469 81 1 0 3.187631 1.219944 2.548373 82 6 0 6.168446 -2.040588 -0.265225 83 8 0 7.435412 -2.328792 -0.656414 84 8 0 5.228936 -2.507904 -0.884002 85 6 0 7.628840 -3.139620 -1.798913 86 1 0 7.211741 -4.142632 -1.659878 87 1 0 7.204781 -2.681884 -2.698864 88 1 0 8.718969 -3.182135 -1.866598 89 6 0 -4.943085 1.291288 -4.339742 90 1 0 -4.425877 1.614641 -5.249778 91 1 0 -5.978102 1.019207 -4.562850 92 1 0 -4.915070 2.092918 -3.591646 93 19 0 -3.112303 2.554644 -0.860265 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0900409 0.0288163 0.0258664 Leave Link 202 at Thu Oct 23 02:12:19 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9009.3826141688 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 02:12:19 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 754 758 761 766 772 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 02:12:22 2014, MaxMem= 1048576000 cpu: 23.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:12:22 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.73919938628 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Thu Oct 23 02:12:39 2014, MaxMem= 1048576000 cpu: 133.2 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3494.84583298198 DIIS: error= 1.68D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3494.84583298198 IErMin= 1 ErrMin= 1.68D-02 ErrMax= 1.68D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D+00 BMatP= 1.45D+00 IDIUse=3 WtCom= 8.32D-01 WtEn= 1.68D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.151 Goal= None Shift= 0.000 GapD= 0.151 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.91D-03 MaxDP=2.61D-01 OVMax= 2.50D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 1.46D-03 CP: 9.95D-01 E= -3495.08196951062 Delta-E= -0.236136528645 Rises=F Damp=T DIIS: error= 8.59D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3495.08196951062 IErMin= 2 ErrMin= 8.59D-03 ErrMax= 8.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-01 BMatP= 1.45D+00 IDIUse=3 WtCom= 9.14D-01 WtEn= 8.59D-02 Coeff-Com: 0.237D+00 0.763D+00 Coeff-En: 0.389D+00 0.611D+00 Coeff: 0.250D+00 0.750D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=9.08D-04 MaxDP=8.29D-02 DE=-2.36D-01 OVMax= 2.19D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 7.84D-04 CP: 9.91D-01 6.87D-01 E= -3495.79993008971 Delta-E= -0.717960579084 Rises=F Damp=F DIIS: error= 8.96D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3495.79993008971 IErMin= 2 ErrMin= 8.59D-03 ErrMax= 8.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-01 BMatP= 2.51D-01 IDIUse=3 WtCom= 9.10D-01 WtEn= 8.96D-02 Coeff-Com: 0.764D-01 0.450D+00 0.474D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.696D-01 0.410D+00 0.521D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=5.62D-04 MaxDP=6.47D-02 DE=-7.18D-01 OVMax= 9.98D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.25D-04 CP: 9.94D-01 7.68D-01 4.37D-01 E= -3495.91238921003 Delta-E= -0.112459120326 Rises=F Damp=F DIIS: error= 4.43D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3495.91238921003 IErMin= 4 ErrMin= 4.43D-03 ErrMax= 4.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-02 BMatP= 1.70D-01 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.43D-02 Coeff-Com: 0.793D-02 0.126D+00 0.334D+00 0.532D+00 Coeff-En: 0.000D+00 0.000D+00 0.200D+00 0.800D+00 Coeff: 0.757D-02 0.121D+00 0.328D+00 0.543D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=2.12D-04 MaxDP=2.14D-02 DE=-1.12D-01 OVMax= 3.73D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.12D-04 CP: 9.94D-01 7.51D-01 5.58D-01 5.37D-01 E= -3495.93930225777 Delta-E= -0.026913047739 Rises=F Damp=F DIIS: error= 1.33D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3495.93930225777 IErMin= 5 ErrMin= 1.33D-03 ErrMax= 1.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-03 BMatP= 3.91D-02 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 Coeff-Com: -0.830D-03 0.274D-01 0.135D+00 0.318D+00 0.520D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.401D-01 0.960D+00 Coeff: -0.819D-03 0.270D-01 0.134D+00 0.314D+00 0.526D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=6.77D-05 MaxDP=5.60D-03 DE=-2.69D-02 OVMax= 9.74D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.22D-05 CP: 9.93D-01 7.53D-01 5.67D-01 6.10D-01 5.18D-01 E= -3495.94182426462 Delta-E= -0.002522006849 Rises=F Damp=F DIIS: error= 3.25D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3495.94182426462 IErMin= 6 ErrMin= 3.25D-04 ErrMax= 3.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-04 BMatP= 3.30D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.25D-03 Coeff-Com: -0.110D-02 0.242D-02 0.404D-01 0.118D+00 0.285D+00 0.555D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.110D-02 0.241D-02 0.403D-01 0.118D+00 0.284D+00 0.557D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.83D-05 MaxDP=2.54D-03 DE=-2.52D-03 OVMax= 2.74D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.23D-05 CP: 9.93D-01 7.53D-01 5.66D-01 6.15D-01 5.72D-01 CP: 6.26D-01 E= -3495.94196563038 Delta-E= -0.000141365757 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3495.94196563038 IErMin= 7 ErrMin= 1.44D-04 ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-05 BMatP= 2.25D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: -0.607D-03-0.643D-03 0.148D-01 0.486D-01 0.141D+00 0.366D+00 Coeff-Com: 0.431D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.126D+00 Coeff-En: 0.874D+00 Coeff: -0.606D-03-0.642D-03 0.148D-01 0.486D-01 0.141D+00 0.366D+00 Coeff: 0.431D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=7.10D-06 MaxDP=1.07D-03 DE=-1.41D-04 OVMax= 1.35D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 3.58D-06 CP: 9.93D-01 7.53D-01 5.66D-01 6.15D-01 5.78D-01 CP: 6.49D-01 5.08D-01 E= -3495.94199729422 Delta-E= -0.000031663840 Rises=F Damp=F DIIS: error= 5.94D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3495.94199729422 IErMin= 8 ErrMin= 5.94D-05 ErrMax= 5.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-06 BMatP= 4.27D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-03-0.707D-03 0.434D-02 0.150D-01 0.524D-01 0.152D+00 Coeff-Com: 0.243D+00 0.534D+00 Coeff: -0.187D-03-0.707D-03 0.434D-02 0.150D-01 0.524D-01 0.152D+00 Coeff: 0.243D+00 0.534D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=2.56D-04 DE=-3.17D-05 OVMax= 3.33D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.23D-06 CP: 9.93D-01 7.53D-01 5.66D-01 6.15D-01 5.80D-01 CP: 6.55D-01 5.43D-01 6.17D-01 E= -3495.94199905994 Delta-E= -0.000001765718 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3495.94199905994 IErMin= 9 ErrMin= 1.12D-05 ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-07 BMatP= 2.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-04-0.315D-03 0.618D-03 0.201D-02 0.118D-01 0.377D-01 Coeff-Com: 0.795D-01 0.307D+00 0.562D+00 Coeff: -0.116D-04-0.315D-03 0.618D-03 0.201D-02 0.118D-01 0.377D-01 Coeff: 0.795D-01 0.307D+00 0.562D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=6.58D-07 MaxDP=8.57D-05 DE=-1.77D-06 OVMax= 9.83D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.26D-07 CP: 9.93D-01 7.53D-01 5.66D-01 6.15D-01 5.80D-01 CP: 6.58D-01 5.45D-01 6.67D-01 6.49D-01 E= -3495.94199928479 Delta-E= -0.000000224851 Rises=F Damp=F DIIS: error= 7.44D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3495.94199928479 IErMin=10 ErrMin= 7.44D-06 ErrMax= 7.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-08 BMatP= 3.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-04-0.108D-03-0.470D-04-0.377D-03 0.161D-02 0.585D-02 Coeff-Com: 0.204D-01 0.122D+00 0.331D+00 0.519D+00 Coeff: 0.127D-04-0.108D-03-0.470D-04-0.377D-03 0.161D-02 0.585D-02 Coeff: 0.204D-01 0.122D+00 0.331D+00 0.519D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.38D-07 MaxDP=2.85D-05 DE=-2.25D-07 OVMax= 3.84D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.65D-07 CP: 9.93D-01 7.53D-01 5.66D-01 6.15D-01 5.80D-01 CP: 6.57D-01 5.46D-01 6.77D-01 6.91D-01 6.36D-01 E= -3495.94199931462 Delta-E= -0.000000029835 Rises=F Damp=F DIIS: error= 2.19D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3495.94199931462 IErMin=11 ErrMin= 2.19D-06 ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-09 BMatP= 4.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.795D-05-0.343D-04-0.826D-04-0.408D-03-0.935D-04-0.149D-03 Coeff-Com: 0.456D-02 0.415D-01 0.139D+00 0.315D+00 0.501D+00 Coeff: 0.795D-05-0.343D-04-0.826D-04-0.408D-03-0.935D-04-0.149D-03 Coeff: 0.456D-02 0.415D-01 0.139D+00 0.315D+00 0.501D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=9.04D-08 MaxDP=1.27D-05 DE=-2.98D-08 OVMax= 1.44D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.65D-08 CP: 9.93D-01 7.53D-01 5.66D-01 6.15D-01 5.80D-01 CP: 6.57D-01 5.47D-01 6.81D-01 7.04D-01 6.88D-01 CP: 6.27D-01 E= -3495.94199931830 Delta-E= -0.000000003678 Rises=F Damp=F DIIS: error= 6.59D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3495.94199931830 IErMin=12 ErrMin= 6.59D-07 ErrMax= 6.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-10 BMatP= 5.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-05-0.441D-05-0.542D-04-0.229D-03-0.380D-03-0.126D-02 Coeff-Com: -0.538D-03 0.651D-02 0.355D-01 0.118D+00 0.321D+00 0.521D+00 Coeff: 0.315D-05-0.441D-05-0.542D-04-0.229D-03-0.380D-03-0.126D-02 Coeff: -0.538D-03 0.651D-02 0.355D-01 0.118D+00 0.321D+00 0.521D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.93D-08 MaxDP=3.25D-06 DE=-3.68D-09 OVMax= 5.12D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.73D-08 CP: 9.93D-01 7.53D-01 5.66D-01 6.15D-01 5.80D-01 CP: 6.57D-01 5.47D-01 6.81D-01 7.08D-01 6.99D-01 CP: 6.86D-01 6.52D-01 E= -3495.94199931858 Delta-E= -0.000000000275 Rises=F Damp=F DIIS: error= 9.09D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3495.94199931858 IErMin=13 ErrMin= 9.09D-08 ErrMax= 9.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-11 BMatP= 7.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.451D-06 0.102D-05-0.154D-04-0.612D-04-0.145D-03-0.534D-03 Coeff-Com: -0.605D-03-0.958D-03 0.291D-02 0.243D-01 0.104D+00 0.240D+00 Coeff-Com: 0.631D+00 Coeff: 0.451D-06 0.102D-05-0.154D-04-0.612D-04-0.145D-03-0.534D-03 Coeff: -0.605D-03-0.958D-03 0.291D-02 0.243D-01 0.104D+00 0.240D+00 Coeff: 0.631D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=8.22D-09 MaxDP=7.77D-07 DE=-2.75D-10 OVMax= 1.06D-06 SCF Done: E(RB3LYP) = -3495.94199932 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0074 KE= 3.470399753685D+03 PE=-2.619061974451D+04 EE= 1.021489537734D+04 Leave Link 502 at Thu Oct 23 02:18:48 2014, MaxMem= 1048576000 cpu: 2944.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -129.87388 -19.30991 -19.30285 -19.29901 -19.29735 Alpha occ. eigenvalues -- -19.28583 -19.27880 -19.26811 -19.26577 -19.26533 Alpha occ. eigenvalues -- -19.25659 -19.25401 -19.25091 -19.25060 -19.24847 Alpha occ. eigenvalues -- -19.24579 -19.24270 -19.23912 -19.22759 -19.22497 Alpha occ. eigenvalues -- -19.22483 -19.22134 -19.21396 -19.21333 -19.20618 Alpha occ. eigenvalues -- -13.30985 -10.65171 -10.65163 -10.65091 -10.44067 Alpha occ. eigenvalues -- -10.43091 -10.42818 -10.41028 -10.39492 -10.39212 Alpha occ. eigenvalues -- -10.38257 -10.37440 -10.37248 -10.37228 -10.36534 Alpha occ. eigenvalues -- -10.36384 -10.35942 -10.35865 -10.35610 -10.34830 Alpha occ. eigenvalues -- -10.34763 -10.34470 -10.34464 -10.32973 -10.32536 Alpha occ. eigenvalues -- -10.32411 -10.32195 -10.32065 -10.31184 -10.30848 Alpha occ. eigenvalues -- -10.30838 -10.30048 -1.48070 -1.22700 -1.22303 Alpha occ. eigenvalues -- -1.21362 -1.20958 -1.19215 -1.17558 -1.17150 Alpha occ. eigenvalues -- -1.15903 -1.15834 -1.14872 -1.14521 -1.13667 Alpha occ. eigenvalues -- -1.13004 -1.12768 -1.12084 -1.11905 -1.11761 Alpha occ. eigenvalues -- -1.11079 -1.10754 -1.09918 -1.09795 -1.08471 Alpha occ. eigenvalues -- -1.08270 -1.07468 -0.92300 -0.90658 -0.89353 Alpha occ. eigenvalues -- -0.87586 -0.87091 -0.86189 -0.85447 -0.84759 Alpha occ. eigenvalues -- -0.84677 -0.84059 -0.83193 -0.83025 -0.82884 Alpha occ. eigenvalues -- -0.81763 -0.79020 -0.78746 -0.78455 -0.77702 Alpha occ. eigenvalues -- -0.76311 -0.74733 -0.73395 -0.72605 -0.71503 Alpha occ. eigenvalues -- -0.70853 -0.69603 -0.68378 -0.68260 -0.67362 Alpha occ. eigenvalues -- -0.66887 -0.66261 -0.65602 -0.64922 -0.64212 Alpha occ. eigenvalues -- -0.63945 -0.63884 -0.63320 -0.62893 -0.62537 Alpha occ. eigenvalues -- -0.62195 -0.61911 -0.61510 -0.60639 -0.60348 Alpha occ. eigenvalues -- -0.59901 -0.59465 -0.59039 -0.58916 -0.58853 Alpha occ. eigenvalues -- -0.58198 -0.58008 -0.57736 -0.57569 -0.57421 Alpha occ. eigenvalues -- -0.57026 -0.56809 -0.56310 -0.56102 -0.55764 Alpha occ. eigenvalues -- -0.55496 -0.55442 -0.54901 -0.54695 -0.54126 Alpha occ. eigenvalues -- -0.53781 -0.53533 -0.53225 -0.52633 -0.52587 Alpha occ. eigenvalues -- -0.51915 -0.51840 -0.51631 -0.51312 -0.50778 Alpha occ. eigenvalues -- -0.50655 -0.50568 -0.50013 -0.49760 -0.49572 Alpha occ. eigenvalues -- -0.49004 -0.48866 -0.48412 -0.48132 -0.47927 Alpha occ. eigenvalues -- -0.46852 -0.46478 -0.46314 -0.46229 -0.46091 Alpha occ. eigenvalues -- -0.46003 -0.45790 -0.45170 -0.44824 -0.44221 Alpha occ. eigenvalues -- -0.43849 -0.43299 -0.43067 -0.42692 -0.42387 Alpha occ. eigenvalues -- -0.42212 -0.41739 -0.41470 -0.41359 -0.40864 Alpha occ. eigenvalues -- -0.40841 -0.40510 -0.40055 -0.39841 -0.39746 Alpha occ. eigenvalues -- -0.39361 -0.39217 -0.38837 -0.38531 -0.37754 Alpha occ. eigenvalues -- -0.37709 -0.37695 -0.36941 -0.36717 -0.36464 Alpha occ. eigenvalues -- -0.36163 -0.35993 -0.35714 -0.35069 -0.34949 Alpha occ. eigenvalues -- -0.34289 -0.33737 -0.32186 -0.31774 Alpha virt. eigenvalues -- -0.14472 -0.12973 -0.12364 -0.11116 -0.09142 Alpha virt. eigenvalues -- -0.08359 -0.07404 -0.07273 -0.06949 -0.05036 Alpha virt. eigenvalues -- -0.03877 -0.03374 -0.03221 -0.02558 -0.02129 Alpha virt. eigenvalues -- -0.01036 -0.00811 -0.00365 0.00318 0.00414 Alpha virt. eigenvalues -- 0.00575 0.00777 0.01092 0.01450 0.01694 Alpha virt. eigenvalues -- 0.02035 0.02243 0.02704 0.02997 0.03101 Alpha virt. eigenvalues -- 0.03312 0.03696 0.03897 0.04416 0.04459 Alpha virt. eigenvalues -- 0.04746 0.05047 0.05163 0.05393 0.05609 Alpha virt. eigenvalues -- 0.05942 0.06298 0.06620 0.06683 0.06958 Alpha virt. eigenvalues -- 0.07104 0.07434 0.07656 0.07928 0.08203 Alpha virt. eigenvalues -- 0.08274 0.08504 0.08677 0.08981 0.09341 Alpha virt. eigenvalues -- 0.09425 0.09625 0.09815 0.09995 0.10137 Alpha virt. eigenvalues -- 0.10213 0.10600 0.10712 0.11020 0.11264 Alpha virt. eigenvalues -- 0.11557 0.12032 0.12362 0.12415 0.12715 Alpha virt. eigenvalues -- 0.13169 0.13538 0.13730 0.13973 0.14337 Alpha virt. eigenvalues -- 0.14702 0.15170 0.15220 0.15482 0.15703 Alpha virt. eigenvalues -- 0.16180 0.16673 0.16885 0.17742 0.18091 Alpha virt. eigenvalues -- 0.18201 0.19097 0.19359 0.19850 0.20445 Alpha virt. eigenvalues -- 0.20712 0.21088 0.21806 0.22507 0.22629 Alpha virt. eigenvalues -- 0.23165 0.23453 0.24026 0.24436 0.24969 Alpha virt. eigenvalues -- 0.25176 0.25718 0.26045 0.27187 0.28133 Alpha virt. eigenvalues -- 0.28572 0.29320 0.29693 0.30988 0.31491 Alpha virt. eigenvalues -- 0.32311 0.33005 0.33421 0.37499 0.38545 Alpha virt. eigenvalues -- 0.39469 0.40287 0.40624 0.41853 0.42023 Alpha virt. eigenvalues -- 0.42370 0.43110 0.43693 0.43995 0.44372 Alpha virt. eigenvalues -- 0.44745 0.44934 0.45308 0.45578 0.46749 Alpha virt. eigenvalues -- 0.46867 0.47071 0.47260 0.47492 0.47947 Alpha virt. eigenvalues -- 0.48098 0.48537 0.48554 0.48764 0.48995 Alpha virt. eigenvalues -- 0.49140 0.49439 0.49551 0.50603 0.50770 Alpha virt. eigenvalues -- 0.50906 0.51262 0.51778 0.51902 0.52115 Alpha virt. eigenvalues -- 0.52279 0.52460 0.52877 0.52996 0.53336 Alpha virt. eigenvalues -- 0.54235 0.54450 0.54813 0.55116 0.55542 Alpha virt. eigenvalues -- 0.55895 0.56099 0.56415 0.56756 0.57366 Alpha virt. eigenvalues -- 0.57508 0.57752 0.58167 0.59143 0.59788 Alpha virt. eigenvalues -- 0.59977 0.61324 0.61610 0.62221 0.62627 Alpha virt. eigenvalues -- 0.62770 0.63076 0.63624 0.64179 0.64653 Alpha virt. eigenvalues -- 0.64786 0.65620 0.65878 0.65931 0.66356 Alpha virt. eigenvalues -- 0.66775 0.67349 0.68738 0.69205 0.69659 Alpha virt. eigenvalues -- 0.70075 0.70344 0.70881 0.71455 0.71503 Alpha virt. eigenvalues -- 0.72148 0.72960 0.73047 0.73210 0.73386 Alpha virt. eigenvalues -- 0.73871 0.74066 0.74402 0.74737 0.75080 Alpha virt. eigenvalues -- 0.75251 0.75584 0.75813 0.76063 0.76249 Alpha virt. eigenvalues -- 0.76634 0.76856 0.76932 0.77353 0.77816 Alpha virt. eigenvalues -- 0.78015 0.78502 0.78987 0.79315 0.79528 Alpha virt. eigenvalues -- 0.79550 0.80017 0.80162 0.80628 0.80963 Alpha virt. eigenvalues -- 0.81336 0.81456 0.81956 0.82674 0.82835 Alpha virt. eigenvalues -- 0.83230 0.83695 0.83903 0.84157 0.84425 Alpha virt. eigenvalues -- 0.84933 0.85404 0.86354 0.86515 0.86894 Alpha virt. eigenvalues -- 0.87035 0.87544 0.87932 0.88110 0.88816 Alpha virt. eigenvalues -- 0.89110 0.89383 0.89722 0.89920 0.90773 Alpha virt. eigenvalues -- 0.90900 0.91084 0.91672 0.92072 0.92301 Alpha virt. eigenvalues -- 0.92657 0.93185 0.93291 0.93694 0.94260 Alpha virt. eigenvalues -- 0.94625 0.95346 0.95916 0.96356 0.96649 Alpha virt. eigenvalues -- 0.97112 0.97481 0.98122 0.98473 0.98681 Alpha virt. eigenvalues -- 0.99007 0.99273 0.99800 0.99998 1.00752 Alpha virt. eigenvalues -- 1.01311 1.01631 1.02587 1.02923 1.03498 Alpha virt. eigenvalues -- 1.03829 1.04273 1.04809 1.04967 1.05557 Alpha virt. eigenvalues -- 1.06061 1.06974 1.07202 1.07749 1.07945 Alpha virt. eigenvalues -- 1.08759 1.09426 1.09607 1.10015 1.10277 Alpha virt. eigenvalues -- 1.10983 1.11577 1.11731 1.12389 1.12988 Alpha virt. eigenvalues -- 1.14339 1.14602 1.15226 1.15914 1.16097 Alpha virt. eigenvalues -- 1.16335 1.16978 1.17066 1.18113 1.18471 Alpha virt. eigenvalues -- 1.18699 1.19748 1.20467 1.21139 1.21662 Alpha virt. eigenvalues -- 1.22160 1.23005 1.23427 1.24118 1.25008 Alpha virt. eigenvalues -- 1.26162 1.26469 1.26947 1.27509 1.28407 Alpha virt. eigenvalues -- 1.28999 1.29168 1.29838 1.30364 1.30988 Alpha virt. eigenvalues -- 1.31633 1.32435 1.32716 1.32812 1.33121 Alpha virt. eigenvalues -- 1.34309 1.35083 1.35725 1.36276 1.36905 Alpha virt. eigenvalues -- 1.37443 1.38403 1.38567 1.39078 1.40524 Alpha virt. eigenvalues -- 1.40811 1.41264 1.41556 1.42122 1.42768 Alpha virt. eigenvalues -- 1.44127 1.44532 1.45011 1.45821 1.46199 Alpha virt. eigenvalues -- 1.46579 1.47127 1.47753 1.47873 1.48525 Alpha virt. eigenvalues -- 1.48860 1.49598 1.50530 1.50995 1.51427 Alpha virt. eigenvalues -- 1.52707 1.53586 1.53998 1.54111 1.54557 Alpha virt. eigenvalues -- 1.54989 1.55438 1.55816 1.56243 1.56718 Alpha virt. eigenvalues -- 1.57123 1.57641 1.58617 1.58952 1.59438 Alpha virt. eigenvalues -- 1.60338 1.60840 1.61379 1.61691 1.62059 Alpha virt. eigenvalues -- 1.62364 1.62495 1.63063 1.64096 1.64231 Alpha virt. eigenvalues -- 1.64594 1.64728 1.65284 1.65562 1.66270 Alpha virt. eigenvalues -- 1.67135 1.68134 1.68211 1.68707 1.69119 Alpha virt. eigenvalues -- 1.69305 1.69629 1.70081 1.70205 1.70661 Alpha virt. eigenvalues -- 1.71232 1.71861 1.71971 1.72550 1.73157 Alpha virt. eigenvalues -- 1.73462 1.74153 1.74693 1.74848 1.75243 Alpha virt. eigenvalues -- 1.75864 1.76146 1.76843 1.77271 1.77437 Alpha virt. eigenvalues -- 1.77698 1.77972 1.78893 1.79179 1.79828 Alpha virt. eigenvalues -- 1.80313 1.80746 1.80952 1.81283 1.81770 Alpha virt. eigenvalues -- 1.82509 1.83214 1.83764 1.84424 1.85020 Alpha virt. eigenvalues -- 1.85311 1.86399 1.86569 1.86736 1.87186 Alpha virt. eigenvalues -- 1.87651 1.88961 1.89462 1.89658 1.90652 Alpha virt. eigenvalues -- 1.91179 1.91524 1.92157 1.92299 1.92958 Alpha virt. eigenvalues -- 1.93160 1.93844 1.94477 1.94889 1.95405 Alpha virt. eigenvalues -- 1.96148 1.96449 1.96714 1.96773 1.97280 Alpha virt. eigenvalues -- 1.97607 1.97638 1.98127 1.98796 1.98962 Alpha virt. eigenvalues -- 1.99291 2.00046 2.00434 2.00858 2.01269 Alpha virt. eigenvalues -- 2.01379 2.01756 2.02130 2.03273 2.03873 Alpha virt. eigenvalues -- 2.04168 2.04509 2.04786 2.05523 2.06075 Alpha virt. eigenvalues -- 2.06622 2.06876 2.07308 2.07541 2.07968 Alpha virt. eigenvalues -- 2.08447 2.08913 2.09176 2.09691 2.10619 Alpha virt. eigenvalues -- 2.11294 2.11643 2.12584 2.13113 2.13433 Alpha virt. eigenvalues -- 2.14098 2.15217 2.15545 2.16076 2.16880 Alpha virt. eigenvalues -- 2.16901 2.18012 2.18632 2.18987 2.20071 Alpha virt. eigenvalues -- 2.20557 2.20763 2.21199 2.21769 2.21894 Alpha virt. eigenvalues -- 2.22898 2.23476 2.23791 2.24158 2.24800 Alpha virt. eigenvalues -- 2.25657 2.26009 2.26609 2.27424 2.28262 Alpha virt. eigenvalues -- 2.29571 2.30296 2.30832 2.31830 2.31884 Alpha virt. eigenvalues -- 2.32242 2.33247 2.33666 2.34393 2.35656 Alpha virt. eigenvalues -- 2.35856 2.36445 2.37417 2.37728 2.38236 Alpha virt. eigenvalues -- 2.38529 2.39120 2.40265 2.41356 2.41813 Alpha virt. eigenvalues -- 2.42286 2.43829 2.44179 2.44552 2.44941 Alpha virt. eigenvalues -- 2.45399 2.45799 2.46808 2.47018 2.47287 Alpha virt. eigenvalues -- 2.47736 2.48157 2.48743 2.49930 2.50008 Alpha virt. eigenvalues -- 2.50868 2.52377 2.52908 2.53146 2.54245 Alpha virt. eigenvalues -- 2.54673 2.55273 2.55927 2.56963 2.57220 Alpha virt. eigenvalues -- 2.57882 2.59051 2.60158 2.61463 2.61781 Alpha virt. eigenvalues -- 2.62317 2.62675 2.63254 2.64743 2.65407 Alpha virt. eigenvalues -- 2.66489 2.67334 2.67630 2.68440 2.69367 Alpha virt. eigenvalues -- 2.70385 2.70557 2.70878 2.71763 2.74342 Alpha virt. eigenvalues -- 2.77529 2.78296 2.78943 2.79371 2.80872 Alpha virt. eigenvalues -- 2.81067 2.81659 2.82208 2.82536 2.84261 Alpha virt. eigenvalues -- 2.84495 2.86028 2.86635 2.87389 2.87671 Alpha virt. eigenvalues -- 2.87879 2.89298 2.89392 2.89897 2.90647 Alpha virt. eigenvalues -- 2.90980 2.92701 2.94928 2.95731 2.95892 Alpha virt. eigenvalues -- 2.97531 2.98855 3.01139 3.01831 3.02766 Alpha virt. eigenvalues -- 3.03935 3.05774 3.07488 3.07660 3.08708 Alpha virt. eigenvalues -- 3.11855 3.12172 3.62854 3.66147 3.72193 Alpha virt. eigenvalues -- 3.72572 3.77683 3.79489 3.80165 3.85218 Alpha virt. eigenvalues -- 3.87279 3.89683 3.91204 3.93237 3.94250 Alpha virt. eigenvalues -- 3.96198 3.96848 3.99563 4.00503 4.02463 Alpha virt. eigenvalues -- 4.03983 4.08152 4.09474 4.09851 4.13539 Alpha virt. eigenvalues -- 4.16188 4.17419 4.17839 4.18138 4.19964 Alpha virt. eigenvalues -- 4.20565 4.23094 4.24216 4.26451 4.27443 Alpha virt. eigenvalues -- 4.28401 4.30979 4.31452 4.39980 4.40465 Alpha virt. eigenvalues -- 4.42556 4.43734 4.45593 4.48333 4.52584 Alpha virt. eigenvalues -- 4.55738 4.56782 4.58477 4.59634 4.60329 Alpha virt. eigenvalues -- 4.63179 4.68268 4.78496 4.89354 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.283166 2 C 0.321067 3 C 0.035919 4 C 0.084962 5 C -0.201575 6 H 0.169085 7 H 0.160861 8 H 0.184901 9 H 0.230038 10 O -0.503479 11 O -0.515314 12 O -0.621428 13 H 0.424621 14 O -0.595877 15 H 0.403194 16 C 0.529323 17 O -0.409813 18 O -0.395736 19 C -0.275290 20 H 0.183472 21 H 0.167419 22 H 0.196351 23 C 0.010071 24 C 0.307804 25 C 0.080832 26 C 0.134623 27 C 0.068190 28 H 0.206528 29 H 0.178881 30 H 0.150065 31 H 0.172170 32 H 0.153509 33 O -0.467941 34 O -0.509783 35 O -0.610814 36 H 0.405868 37 O -0.638011 38 H 0.424961 39 C 0.639569 40 O -0.438872 41 O -0.465084 42 C 0.062382 43 C 0.367597 44 C 0.022019 45 C 0.119720 46 C 0.041173 47 H 0.216566 48 H 0.174573 49 H 0.185134 50 H 0.208123 51 H 0.163954 52 O -0.519561 53 O -0.505798 54 O -0.625656 55 H 0.415199 56 O -0.603293 57 H 0.399322 58 C 0.625426 59 O -0.412176 60 O -0.537736 61 C -0.229744 62 H 0.157349 63 H 0.206822 64 H 0.194007 65 C 0.047646 66 C 0.285995 67 C 0.097417 68 C 0.090633 69 C 0.088316 70 H 0.174305 71 H 0.151989 72 H 0.152547 73 H 0.158687 74 H 0.152484 75 O -0.482243 76 O -0.613636 77 H 0.418021 78 O -0.609183 79 H 0.404601 80 O -0.635417 81 H 0.409903 82 C 0.619345 83 O -0.434512 84 O -0.495784 85 C -0.217192 86 H 0.172555 87 H 0.169273 88 H 0.178326 89 C -0.221293 90 H 0.201073 91 H 0.183554 92 H 0.146710 93 K 0.622040 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.283166 2 C 0.551106 3 C 0.205004 4 C 0.245823 5 C -0.016675 10 O -0.503479 11 O -0.515314 12 O -0.196808 14 O -0.192683 16 C 0.529323 17 O -0.409813 18 O -0.395736 19 C 0.271953 23 C 0.216599 24 C 0.461314 25 C 0.259713 26 C 0.284688 27 C 0.240360 33 O -0.467941 34 O -0.509783 35 O -0.204946 37 O -0.213050 39 C 0.639569 40 O -0.438872 41 O -0.465084 42 C 0.278948 43 C 0.531551 44 C 0.196592 45 C 0.304854 46 C 0.249296 52 O -0.519561 53 O -0.505798 54 O -0.210457 56 O -0.203971 58 C 0.625426 59 O -0.412176 60 O -0.537736 61 C 0.328435 65 C 0.221951 66 C 0.438478 67 C 0.249406 68 C 0.243180 69 C 0.247003 75 O -0.482243 76 O -0.195616 78 O -0.204582 80 O -0.225514 82 C 0.619345 83 O -0.434512 84 O -0.495784 85 C 0.302962 89 C 0.310043 93 K 0.622040 Electronic spatial extent (au): = 41209.8837 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.7462 Y= 1.7169 Z= -4.1546 Tot= 12.5770 Quadrupole moment (field-independent basis, Debye-Ang): XX= -138.3521 YY= -260.6206 ZZ= -300.5785 XY= -41.2006 XZ= 24.7488 YZ= -0.3440 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 94.8317 YY= -27.4369 ZZ= -67.3948 XY= -41.2006 XZ= 24.7488 YZ= -0.3440 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.1324 YYY= -19.5448 ZZZ= 99.8555 XYY= -120.3613 XXY= 71.9474 XXZ= -18.2018 XZZ= -85.8291 YZZ= -33.1623 YYZ= -2.8554 XYZ= 2.8191 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27996.9084 YYYY= -5018.8532 ZZZZ= -8257.4595 XXXY= -906.7530 XXXZ= -106.8676 YYYX= 712.7446 YYYZ= -860.4683 ZZZX= -758.4866 ZZZY= -1016.5814 XXYY= -6105.3977 XXZZ= -6445.2904 YYZZ= -2209.5747 XXYZ= -123.0211 YYXZ= -568.4296 ZZXY= 123.6555 N-N= 9.009382614169D+03 E-N=-2.619061966686D+04 KE= 3.470399753685D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Oct 23 02:18:48 2014, MaxMem= 1048576000 cpu: 4.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 02:18:49 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 Thu Oct 23 02:18:49 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 02:20:08 2014, MaxMem= 1048576000 cpu: 628.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-4.62130947D+00 6.75465616D-01-1.63453809D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001031297 -0.001748626 0.006522777 2 6 0.007770592 -0.006558836 -0.000652522 3 6 0.002325494 -0.006115032 0.005718386 4 6 -0.010400267 0.000876448 -0.007777736 5 6 -0.004352554 0.006669052 0.001940330 6 1 0.005896411 0.006351154 0.009611596 7 1 0.014039029 0.000210735 -0.003527027 8 1 0.006367754 -0.002003851 -0.005574981 9 1 -0.006229809 0.025963229 -0.009635051 10 8 -0.017734188 0.025749774 0.032618242 11 8 -0.001474920 -0.020008327 -0.021437406 12 8 0.021562039 0.004632609 0.004699562 13 1 -0.019504899 0.006180730 -0.010510400 14 8 -0.016400731 -0.005034770 -0.002115804 15 1 0.015779134 -0.011339015 0.010949985 16 6 0.033937007 0.022430817 0.029234065 17 8 -0.019199837 -0.012758350 -0.019149143 18 8 -0.000785126 -0.037342858 -0.004272381 19 6 -0.008414567 0.017811437 -0.004487838 20 1 -0.007259293 0.002668397 0.000062654 21 1 0.003553050 0.000268302 0.001578976 22 1 -0.002104882 0.002509571 -0.002505671 23 6 0.002589833 -0.013547122 -0.013478389 24 6 0.017489938 0.001188145 -0.003193241 25 6 -0.003166393 0.009915808 0.006756168 26 6 -0.004007705 0.007391245 -0.007857793 27 6 -0.006758491 -0.008248188 -0.014320556 28 1 -0.008783566 0.009397743 0.008380637 29 1 -0.008340088 0.001520736 -0.014523620 30 1 0.003038230 0.011810729 0.004643409 31 1 0.012573799 0.002065948 0.002313472 32 1 0.004493737 -0.011006813 -0.007854187 33 8 -0.023201752 0.000273467 0.001620765 34 8 0.006469331 0.007816987 0.024786792 35 8 0.001394479 -0.001846795 0.013592203 36 1 0.008169828 -0.006034857 -0.020381876 37 8 -0.007341805 0.002056663 -0.007390399 38 1 0.011308909 -0.016922827 0.013462284 39 6 -0.022222724 0.023946190 -0.017281303 40 8 0.016468526 -0.031197301 0.014499310 41 8 0.010094911 -0.008133683 0.013957820 42 6 0.003393050 0.005943062 0.007246119 43 6 0.007193380 0.006031635 0.011480679 44 6 -0.002574246 -0.006080890 -0.002882443 45 6 0.002174591 0.007661615 -0.011994734 46 6 -0.005881391 0.010533918 -0.013376395 47 1 -0.009770264 -0.007851096 0.000363793 48 1 -0.013476533 0.005887829 0.005195068 49 1 0.004192219 -0.002721215 0.019245143 50 1 0.009323900 -0.009631786 0.009838551 51 1 0.009093420 0.013137609 -0.002790297 52 8 -0.034418217 0.003326018 -0.019085928 53 8 0.024372005 -0.026792684 -0.005051226 54 8 -0.018513490 0.005248013 -0.005029814 55 1 0.020674100 0.002404988 0.013426155 56 8 -0.003861523 0.004742519 -0.012615272 57 1 -0.002675471 -0.017195128 0.012339936 58 6 -0.045713207 0.025917528 0.014591098 59 8 0.029972627 -0.013695346 -0.010959923 60 8 0.048370868 -0.011262558 -0.038168853 61 6 0.007071829 -0.003563482 0.026466951 62 1 -0.009072844 0.000605217 -0.001831458 63 1 0.006038918 -0.004129773 0.002210241 64 1 0.001856769 0.003527152 0.000732468 65 6 0.003251933 -0.005447022 0.004346192 66 6 0.005943232 -0.000664571 -0.009964932 67 6 0.000751001 0.003219990 -0.008085930 68 6 0.003365964 -0.010024580 0.000609911 69 6 0.010238558 -0.009777951 0.009873566 70 1 -0.003145330 0.006441435 -0.008393618 71 1 0.002984227 -0.016645771 0.000066177 72 1 0.005844702 0.006395751 -0.012804403 73 1 0.008522759 0.011796496 0.000353396 74 1 -0.006754637 -0.004630721 0.011348529 75 8 -0.015238350 0.000517685 -0.019060711 76 8 -0.021271744 0.011646566 0.024725752 77 1 0.021193892 -0.003399983 -0.005379291 78 8 -0.003529230 0.013160374 -0.005942126 79 1 0.008626079 -0.013341365 0.015997388 80 8 -0.005451952 -0.003266506 0.009638150 81 1 -0.001561847 0.009035796 -0.011205221 82 6 0.012532478 -0.017496269 -0.022126113 83 8 -0.009534243 0.022108974 0.029498270 84 8 -0.010105250 0.007926109 0.009353427 85 6 0.006491415 -0.004878292 -0.006334981 86 1 -0.000859052 0.001332611 -0.000107181 87 1 -0.000746162 -0.000451924 0.001201329 88 1 -0.001835280 -0.003818739 -0.005452931 89 6 -0.008041029 0.003179284 -0.006164393 90 1 0.000580470 -0.000751550 0.002323193 91 1 0.000111696 0.006898946 -0.001764062 92 1 0.000562235 -0.000492681 -0.000762762 93 19 -0.039366757 -0.000473901 -0.004158595 ------------------------------------------------------------------- Cartesian Forces: Max 0.048370868 RMS 0.012764905 Leave Link 716 at Thu Oct 23 02:20:08 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.056037268 RMS 0.010064244 Search for a local minimum. Step number 1 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10064D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00268 0.00292 0.00310 0.00361 0.00396 Eigenvalues --- 0.00485 0.00501 0.00543 0.00577 0.00688 Eigenvalues --- 0.00696 0.00746 0.00775 0.00791 0.00898 Eigenvalues --- 0.00910 0.01014 0.01115 0.01245 0.01266 Eigenvalues --- 0.01315 0.01350 0.01391 0.01489 0.01503 Eigenvalues --- 0.01510 0.01512 0.01514 0.01543 0.01543 Eigenvalues --- 0.01556 0.01590 0.01644 0.01661 0.01690 Eigenvalues --- 0.01700 0.01708 0.01708 0.01714 0.01722 Eigenvalues --- 0.01821 0.02080 0.02176 0.02261 0.02333 Eigenvalues --- 0.02447 0.02718 0.02865 0.02992 0.03108 Eigenvalues --- 0.03138 0.03526 0.04080 0.04121 0.04278 Eigenvalues --- 0.04281 0.04371 0.04431 0.04468 0.04523 Eigenvalues --- 0.04663 0.04673 0.04689 0.04721 0.04764 Eigenvalues --- 0.04819 0.04941 0.04983 0.05033 0.05033 Eigenvalues --- 0.05112 0.05340 0.05351 0.05372 0.05412 Eigenvalues --- 0.05539 0.05771 0.05867 0.06295 0.06309 Eigenvalues --- 0.06321 0.06515 0.06612 0.06659 0.06686 Eigenvalues --- 0.06794 0.06867 0.06967 0.06978 0.06996 Eigenvalues --- 0.07306 0.07316 0.07360 0.07714 0.07738 Eigenvalues --- 0.08393 0.08405 0.09804 0.09813 0.09952 Eigenvalues --- 0.09982 0.09984 0.10030 0.10143 0.10363 Eigenvalues --- 0.10545 0.10915 0.10967 0.10994 0.11007 Eigenvalues --- 0.11049 0.11202 0.11228 0.12171 0.12459 Eigenvalues --- 0.13558 0.14963 0.15356 0.15405 0.15499 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16408 0.16700 0.16917 Eigenvalues --- 0.17365 0.17370 0.17895 0.18284 0.18797 Eigenvalues --- 0.18936 0.19079 0.19167 0.19174 0.19648 Eigenvalues --- 0.19806 0.20137 0.20167 0.20342 0.20383 Eigenvalues --- 0.20572 0.24024 0.24590 0.24777 0.24973 Eigenvalues --- 0.24976 0.24979 0.24980 0.24996 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25220 0.25483 0.25709 0.26142 0.26255 Eigenvalues --- 0.26326 0.26539 0.26681 0.26700 0.26740 Eigenvalues --- 0.26834 0.27069 0.28728 0.29369 0.29609 Eigenvalues --- 0.30385 0.31336 0.31348 0.31454 0.31562 Eigenvalues --- 0.31571 0.31588 0.31614 0.31706 0.31740 Eigenvalues --- 0.31877 0.31884 0.31922 0.31930 0.31987 Eigenvalues --- 0.32010 0.32018 0.32021 0.32138 0.32219 Eigenvalues --- 0.33699 0.33753 0.34035 0.34074 0.34160 Eigenvalues --- 0.34179 0.34196 0.34225 0.34229 0.34244 Eigenvalues --- 0.34264 0.34447 0.34462 0.39804 0.40011 Eigenvalues --- 0.40115 0.40675 0.41057 0.41212 0.41264 Eigenvalues --- 0.41447 0.41594 0.42059 0.43169 0.43335 Eigenvalues --- 0.43418 0.43459 0.43801 0.43808 0.43956 Eigenvalues --- 0.44370 0.45026 0.45237 0.45601 0.45726 Eigenvalues --- 0.45820 0.45823 0.45899 0.46003 0.47344 Eigenvalues --- 0.50845 0.52269 0.53570 0.54560 0.56552 Eigenvalues --- 0.56556 0.57661 0.57662 0.57685 0.57776 Eigenvalues --- 0.57857 0.58102 0.58172 0.58226 0.73814 Eigenvalues --- 0.96197 0.97021 1.01212 RFO step: Lambda=-1.46229373D-01 EMin= 2.67944430D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.546 Iteration 1 RMS(Cart)= 0.16642586 RMS(Int)= 0.00367508 Iteration 2 RMS(Cart)= 0.01525253 RMS(Int)= 0.00015137 Iteration 3 RMS(Cart)= 0.00008003 RMS(Int)= 0.00014870 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00014870 ITry= 1 IFail=0 DXMaxC= 1.11D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53573 -0.00766 0.00000 -0.00577 -0.00583 2.52989 R2 2.60335 -0.00685 0.00000 -0.00493 -0.00496 2.59839 R3 2.83746 -0.00265 0.00000 -0.00309 -0.00309 2.83436 R4 2.93147 -0.00842 0.00000 -0.01157 -0.01154 2.91993 R5 2.13903 -0.02797 0.00000 -0.03395 -0.03395 2.10508 R6 2.68463 0.02743 0.00000 0.02717 0.02720 2.71183 R7 2.66014 0.01947 0.00000 0.01803 0.01803 2.67816 R8 2.94956 -0.00216 0.00000 -0.00353 -0.00348 2.94608 R9 2.11057 -0.01228 0.00000 -0.01442 -0.01442 2.09615 R10 2.67462 0.01230 0.00000 0.01163 0.01163 2.68625 R11 2.83945 0.00085 0.00000 -0.00003 -0.00007 2.83939 R12 2.10811 -0.01156 0.00000 -0.01353 -0.01353 2.09458 R13 2.65001 0.01794 0.00000 0.01637 0.01637 2.66638 R14 2.07205 -0.00788 0.00000 -0.00884 -0.00884 2.06321 R15 2.69443 0.02220 0.00000 0.02156 0.02156 2.71600 R16 1.79072 0.02261 0.00000 0.01695 0.01695 1.80768 R17 1.79445 0.02202 0.00000 0.01661 0.01661 1.81106 R18 2.59022 0.01380 0.00000 0.01151 0.01151 2.60174 R19 2.28157 0.00646 0.00000 0.00305 0.00305 2.28462 R20 2.66507 0.02406 0.00000 0.02244 0.02244 2.68751 R21 2.06920 -0.00026 0.00000 -0.00029 -0.00029 2.06891 R22 2.07749 -0.00305 0.00000 -0.00344 -0.00344 2.07406 R23 2.07061 -0.00014 0.00000 -0.00016 -0.00016 2.07045 R24 2.94315 -0.01110 0.00000 -0.01462 -0.01465 2.92850 R25 2.10971 -0.01182 0.00000 -0.01386 -0.01386 2.09585 R26 2.67691 0.00146 0.00000 0.00217 0.00215 2.67905 R27 2.90573 -0.00681 0.00000 -0.00857 -0.00857 2.89716 R28 2.95148 -0.01316 0.00000 -0.01716 -0.01710 2.93438 R29 2.10826 -0.01385 0.00000 -0.01622 -0.01622 2.09204 R30 2.67994 0.00963 0.00000 0.00982 0.00981 2.68974 R31 2.64584 0.00222 0.00000 0.00202 0.00202 2.64786 R32 2.96350 -0.00483 0.00000 -0.00753 -0.00749 2.95601 R33 2.10806 -0.01277 0.00000 -0.01496 -0.01496 2.09310 R34 2.64335 0.01188 0.00000 0.01073 0.01073 2.65408 R35 2.94024 0.00284 0.00000 0.00277 0.00274 2.94298 R36 2.11637 -0.01139 0.00000 -0.01347 -0.01347 2.10289 R37 2.67107 0.00719 0.00000 0.00676 0.00676 2.67783 R38 2.11069 -0.01228 0.00000 -0.01442 -0.01442 2.09626 R39 2.70646 -0.00741 0.00000 -0.00732 -0.00732 2.69915 R40 1.79540 0.02271 0.00000 0.01716 0.01716 1.81256 R41 1.79378 0.02429 0.00000 0.01830 0.01830 1.81208 R42 2.57642 -0.01230 0.00000 -0.01004 -0.01004 2.56638 R43 2.29856 -0.00306 0.00000 -0.00149 -0.00149 2.29707 R44 2.67157 0.01237 0.00000 0.01164 0.01164 2.68321 R45 2.94178 -0.01533 0.00000 -0.02049 -0.02063 2.92115 R46 2.12077 -0.01082 0.00000 -0.01286 -0.01286 2.10790 R47 2.67830 0.00353 0.00000 0.00526 0.00525 2.68354 R48 2.88750 -0.00565 0.00000 -0.00698 -0.00698 2.88052 R49 2.94599 -0.01000 0.00000 -0.01326 -0.01323 2.93275 R50 2.11604 -0.01546 0.00000 -0.01827 -0.01827 2.09778 R51 2.68512 0.02975 0.00000 0.03061 0.03067 2.71579 R52 2.65245 0.01601 0.00000 0.01465 0.01465 2.66711 R53 2.95019 -0.00147 0.00000 -0.00418 -0.00411 2.94609 R54 2.11555 -0.01431 0.00000 -0.01690 -0.01690 2.09865 R55 2.66693 0.00641 0.00000 0.00599 0.00599 2.67292 R56 2.95502 -0.00962 0.00000 -0.01501 -0.01502 2.94000 R57 2.11323 -0.01524 0.00000 -0.01796 -0.01796 2.09527 R58 2.64245 0.01075 0.00000 0.00970 0.00970 2.65215 R59 2.11653 -0.01627 0.00000 -0.01924 -0.01924 2.09729 R60 2.69939 0.00469 0.00000 0.00459 0.00459 2.70398 R61 1.79175 0.02446 0.00000 0.01837 0.01837 1.81012 R62 1.79521 0.02117 0.00000 0.01599 0.01599 1.81120 R63 2.53774 0.00649 0.00000 0.00498 0.00498 2.54272 R64 2.33666 0.00745 0.00000 0.00290 0.00385 2.34051 R65 6.28321 0.00249 0.00000 0.01615 0.01499 6.29820 R66 2.66686 0.02505 0.00000 0.02341 0.02341 2.69027 R67 4.17574 0.03659 0.00000 0.07994 0.08112 4.25686 R68 2.07840 -0.00798 0.00000 -0.00902 -0.00902 2.06938 R69 2.06887 -0.00256 0.00000 -0.00286 -0.00286 2.06601 R70 2.07001 -0.00340 0.00000 -0.00380 -0.00380 2.06621 R71 2.93459 -0.01065 0.00000 -0.01345 -0.01344 2.92115 R72 2.11854 -0.01104 0.00000 -0.01308 -0.01308 2.10546 R73 2.69512 -0.00386 0.00000 -0.00447 -0.00447 2.69065 R74 2.89239 -0.00784 0.00000 -0.00973 -0.00973 2.88266 R75 2.95261 -0.01164 0.00000 -0.01563 -0.01564 2.93697 R76 2.10592 -0.01138 0.00000 -0.01329 -0.01329 2.09263 R77 2.66922 0.01435 0.00000 0.01359 0.01356 2.68278 R78 2.64128 0.00922 0.00000 0.00830 0.00830 2.64959 R79 2.93857 -0.00883 0.00000 -0.01057 -0.01057 2.92800 R80 2.10868 -0.01271 0.00000 -0.01489 -0.01489 2.09379 R81 2.64442 0.00899 0.00000 0.00813 0.00813 2.65255 R82 2.94657 -0.01119 0.00000 -0.01513 -0.01510 2.93147 R83 2.10988 -0.01170 0.00000 -0.01373 -0.01373 2.09615 R84 2.64332 0.00749 0.00000 0.00677 0.00677 2.65009 R85 2.11386 -0.01445 0.00000 -0.01704 -0.01704 2.09682 R86 1.79117 0.02208 0.00000 0.01656 0.01656 1.80774 R87 1.79541 0.02243 0.00000 0.01694 0.01694 1.81235 R88 1.80478 0.01383 0.00000 0.01061 0.01061 1.81539 R89 2.56425 -0.01451 0.00000 -0.01162 -0.01162 2.55263 R90 2.30202 0.00000 0.00000 0.00000 0.00000 2.30202 R91 2.67258 0.01354 0.00000 0.01276 0.01276 2.68534 R92 2.06952 -0.00090 0.00000 -0.00101 -0.00101 2.06851 R93 2.06945 -0.00089 0.00000 -0.00100 -0.00100 2.06846 R94 2.06558 -0.00135 0.00000 -0.00150 -0.00150 2.06408 R95 2.07029 -0.00188 0.00000 -0.00210 -0.00210 2.06819 R96 2.06583 -0.00146 0.00000 -0.00163 -0.00163 2.06420 R97 2.07271 -0.00087 0.00000 -0.00097 -0.00097 2.07174 A1 2.18695 -0.00218 0.00000 -0.00326 -0.00334 2.18360 A2 2.18295 0.00569 0.00000 0.00795 0.00799 2.19094 A3 1.91305 -0.00347 0.00000 -0.00464 -0.00460 1.90845 A4 1.96944 0.00354 0.00000 -0.00281 -0.00318 1.96626 A5 2.01376 -0.01830 0.00000 -0.02649 -0.02644 1.98732 A6 1.97445 -0.01376 0.00000 -0.01881 -0.01866 1.95579 A7 1.88857 0.00066 0.00000 0.00086 0.00060 1.88917 A8 1.95438 -0.00321 0.00000 -0.00938 -0.00983 1.94456 A9 1.63808 0.03529 0.00000 0.06627 0.06632 1.70440 A10 1.90055 0.00713 0.00000 0.01278 0.01284 1.91340 A11 1.89394 -0.00308 0.00000 -0.00560 -0.00555 1.88838 A12 1.89693 -0.00413 0.00000 -0.00772 -0.00784 1.88909 A13 1.93477 -0.00653 0.00000 -0.01483 -0.01486 1.91990 A14 1.91478 0.00277 0.00000 0.00744 0.00748 1.92226 A15 1.92222 0.00385 0.00000 0.00795 0.00797 1.93019 A16 1.90390 0.00502 0.00000 0.00557 0.00562 1.90952 A17 1.91845 -0.00398 0.00000 -0.01058 -0.01060 1.90785 A18 1.95590 -0.00241 0.00000 -0.00034 -0.00035 1.95554 A19 1.91911 -0.00326 0.00000 -0.00440 -0.00439 1.91471 A20 1.98495 -0.00066 0.00000 -0.00137 -0.00142 1.98352 A21 1.77800 0.00478 0.00000 0.01041 0.01043 1.78842 A22 2.11731 -0.00258 0.00000 -0.00619 -0.00627 2.11104 A23 2.11605 -0.00237 0.00000 -0.00332 -0.00328 2.11277 A24 2.04917 0.00491 0.00000 0.00951 0.00955 2.05872 A25 2.04860 0.01273 0.00000 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0.00797 0.00000 0.01716 0.01703 2.27810 D165 1.16868 -0.00821 0.00000 -0.01837 -0.01838 1.15030 D166 -2.99538 0.00259 0.00000 0.00142 0.00137 -2.99402 D167 -0.92691 -0.00062 0.00000 -0.00411 -0.00404 -0.93095 D168 -1.53258 0.00190 0.00000 0.00220 0.00215 -1.53042 D169 0.57647 0.00207 0.00000 0.00029 0.00015 0.57662 D170 2.64378 -0.00068 0.00000 -0.00191 -0.00199 2.64179 D171 2.63901 0.00637 0.00000 0.01632 0.01632 2.65533 D172 -1.53513 0.00654 0.00000 0.01442 0.01431 -1.52081 D173 0.53218 0.00380 0.00000 0.01222 0.01218 0.54436 D174 0.70311 0.00261 0.00000 0.00359 0.00359 0.70669 D175 2.81215 0.00278 0.00000 0.00169 0.00158 2.81374 D176 -1.40372 0.00003 0.00000 -0.00051 -0.00055 -1.40428 D177 1.04923 0.00229 0.00000 0.00484 0.00481 1.05403 D178 -1.18496 0.00081 0.00000 0.00705 0.00705 -1.17791 D179 3.09088 0.00131 0.00000 0.00287 0.00291 3.09379 D180 1.95109 -0.00517 0.00000 -0.01630 -0.01629 1.93480 D181 -2.29743 -0.00326 0.00000 -0.01258 -0.01258 -2.31001 D182 -0.18504 -0.00372 0.00000 -0.01274 -0.01275 -0.19779 D183 -0.11549 0.00569 0.00000 0.01947 0.01963 -0.09586 D184 3.08026 0.00561 0.00000 0.01670 0.01647 3.09673 D185 2.86455 -0.00010 0.00000 -0.00036 -0.00029 2.86427 D186 1.02955 0.00133 0.00000 0.00571 0.00577 1.03532 D187 3.09238 0.00080 0.00000 0.00478 0.00465 3.09704 D188 -1.14067 0.00520 0.00000 0.01428 0.01435 -1.12632 D189 3.07404 0.00190 0.00000 0.00530 0.00529 3.07933 D190 1.02734 0.00005 0.00000 0.00147 0.00146 1.02880 D191 -1.06189 -0.00008 0.00000 0.00048 0.00048 -1.06141 D192 0.97415 0.00164 0.00000 0.00451 0.00451 0.97865 D193 -1.07255 -0.00022 0.00000 0.00068 0.00067 -1.07188 D194 3.12140 -0.00035 0.00000 -0.00030 -0.00031 3.12110 D195 -1.15514 0.00127 0.00000 0.00446 0.00446 -1.15068 D196 3.08135 -0.00058 0.00000 0.00063 0.00062 3.08197 D197 0.99212 -0.00071 0.00000 -0.00035 -0.00036 0.99176 D198 1.02014 0.00168 0.00000 0.00504 0.00501 1.02514 D199 -1.06010 0.00019 0.00000 0.00238 0.00236 -1.05774 D200 -3.07049 -0.00244 0.00000 -0.00254 -0.00256 -3.07305 D201 2.96669 -0.00014 0.00000 -0.00123 -0.00123 2.96546 D202 -0.23192 0.00084 0.00000 0.00168 0.00167 -0.23025 D203 -1.24822 -0.00091 0.00000 -0.00203 -0.00204 -1.25026 D204 1.83635 0.00008 0.00000 0.00088 0.00087 1.83721 D205 0.80033 0.00001 0.00000 0.00046 0.00048 0.80081 D206 -2.39828 0.00099 0.00000 0.00337 0.00338 -2.39490 D207 2.84079 0.00084 0.00000 0.00474 0.00469 2.84548 D208 0.71892 0.00505 0.00000 0.01506 0.01501 0.73394 D209 -1.22807 0.00141 0.00000 0.00407 0.00401 -1.22405 D210 0.83968 0.00201 0.00000 0.00566 0.00567 0.84534 D211 -1.28219 0.00622 0.00000 0.01597 0.01600 -1.26619 D212 3.05400 0.00257 0.00000 0.00499 0.00500 3.05900 D213 -1.23467 -0.00853 0.00000 -0.01796 -0.01792 -1.25259 D214 2.92665 -0.00432 0.00000 -0.00764 -0.00759 2.91906 D215 0.97966 -0.00796 0.00000 -0.01863 -0.01860 0.96107 D216 -0.89286 -0.00160 0.00000 -0.00703 -0.00701 -0.89987 D217 -2.99617 -0.00007 0.00000 -0.00100 -0.00084 -2.99701 D218 1.21159 -0.00903 0.00000 -0.01555 -0.01571 1.19588 D219 -2.81920 0.00126 0.00000 0.00510 0.00491 -2.81429 D220 -0.62853 -0.00864 0.00000 -0.01986 -0.01986 -0.64839 D221 1.30498 0.00502 0.00000 0.00688 0.00707 1.31205 D222 -0.92830 -0.00170 0.00000 -0.00120 -0.00119 -0.92949 D223 1.17706 -0.00339 0.00000 -0.00765 -0.00764 1.16942 D224 -3.12648 0.00094 0.00000 0.00431 0.00431 -3.12217 D225 1.17456 -0.00327 0.00000 -0.00766 -0.00765 1.16691 D226 -3.00327 -0.00497 0.00000 -0.01411 -0.01411 -3.01737 D227 -1.02362 -0.00063 0.00000 -0.00216 -0.00216 -1.02578 D228 -3.12931 0.00157 0.00000 0.00492 0.00492 -3.12439 D229 -1.02395 -0.00013 0.00000 -0.00153 -0.00153 -1.02549 D230 0.95569 0.00421 0.00000 0.01042 0.01042 0.96611 D231 -1.17745 0.00060 0.00000 0.00408 0.00408 -1.17337 D232 1.00707 0.00257 0.00000 0.00537 0.00535 1.01241 D233 3.08031 0.00067 0.00000 0.00339 0.00342 3.08373 D234 -1.05494 -0.00150 0.00000 -0.00488 -0.00489 -1.05983 D235 1.03602 -0.00265 0.00000 -0.00596 -0.00597 1.03004 D236 3.11426 -0.00143 0.00000 -0.00408 -0.00409 3.11017 D237 3.10468 0.00235 0.00000 0.00543 0.00542 3.11010 D238 -1.08755 0.00119 0.00000 0.00435 0.00434 -1.08320 D239 0.99070 0.00241 0.00000 0.00623 0.00623 0.99692 D240 1.15403 -0.00310 0.00000 -0.00964 -0.00964 1.14440 D241 -3.03820 -0.00425 0.00000 -0.01072 -0.01072 -3.04891 D242 -0.95995 -0.00304 0.00000 -0.00883 -0.00883 -0.96878 D243 0.97729 0.00072 0.00000 0.00113 0.00114 0.97843 D244 -1.19223 0.00116 0.00000 0.00381 0.00379 -1.18844 D245 3.05595 -0.00064 0.00000 -0.00079 -0.00079 3.05516 D246 3.11772 -0.00037 0.00000 -0.00021 -0.00020 3.11752 D247 0.02876 -0.00008 0.00000 -0.00125 -0.00126 0.02751 D248 -1.08991 0.00304 0.00000 0.00679 0.00677 -1.08314 D249 1.06721 -0.00288 0.00000 -0.00631 -0.00629 1.06092 D250 3.13012 0.00000 0.00000 0.00006 0.00006 3.13019 Item Value Threshold Converged? Maximum Force 0.056037 0.000450 NO RMS Force 0.010064 0.000300 NO Maximum Displacement 1.112967 0.001800 NO RMS Displacement 0.178872 0.001200 NO Predicted change in Energy=-6.824292D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:20:09 2014, MaxMem= 1048576000 cpu: 4.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.561102 0.840579 1.847158 2 6 0 -4.646848 -0.841778 0.116348 3 6 0 -6.052156 -0.285120 -0.204213 4 6 0 -6.793922 0.060201 1.122819 5 6 0 -5.890401 0.878209 2.001531 6 1 0 -6.613788 -1.062477 -0.761610 7 1 0 -7.711543 0.636865 0.890473 8 1 0 -6.352858 1.531379 2.744185 9 1 0 -4.679229 -1.873448 0.535296 10 8 0 -3.885987 -0.017278 1.011125 11 8 0 -3.776130 -0.763347 -0.999099 12 8 0 -5.897112 0.884631 -0.996874 13 1 0 -6.741131 1.048657 -1.416127 14 8 0 -7.309412 -1.090423 1.756243 15 1 0 -6.585769 -1.572546 2.159198 16 6 0 -3.574201 1.703649 2.575703 17 8 0 -3.572555 3.071298 2.417412 18 8 0 -2.671015 1.293405 3.266758 19 6 0 -4.684460 3.780410 1.885068 20 1 0 -4.254276 4.672437 1.418314 21 1 0 -5.271286 3.211088 1.152874 22 1 0 -5.345853 4.086041 2.703335 23 6 0 -2.682218 -1.434313 -2.998247 24 6 0 -0.893996 -1.205812 -1.430923 25 6 0 -1.258840 -2.431353 -0.549926 26 6 0 -2.630785 -3.006725 -1.033246 27 6 0 -3.488228 -1.938715 -1.774530 28 1 0 -2.794926 -2.142451 -3.844349 29 1 0 -1.331021 -2.116903 0.509668 30 1 0 -2.459330 -3.844871 -1.744897 31 1 0 -4.441937 -2.386213 -2.121979 32 1 0 -1.372276 -0.296440 -1.018764 33 8 0 -1.281595 -1.446127 -2.779234 34 8 0 0.495564 -1.056612 -1.531857 35 8 0 -0.277277 -3.434968 -0.506990 36 1 0 -0.001429 -3.634042 -1.403803 37 8 0 -3.392876 -3.497593 0.055925 38 1 0 -2.861749 -4.160176 0.501344 39 6 0 -3.138979 -0.052291 -3.479716 40 8 0 -4.466803 -0.026320 -3.763545 41 8 0 -2.437348 0.923461 -3.661914 42 6 0 1.153611 1.201779 -0.821820 43 6 0 3.125780 -0.121568 -0.388087 44 6 0 3.471509 0.183649 -1.869927 45 6 0 2.220323 0.087789 -2.795038 46 6 0 0.892011 0.233865 -1.998350 47 1 0 1.609860 2.131740 -1.235637 48 1 0 4.227154 -0.561858 -2.196365 49 1 0 2.257886 0.904098 -3.544439 50 1 0 0.112283 0.669262 -2.657281 51 1 0 2.870627 -1.193744 -0.255240 52 8 0 2.050793 0.671029 0.142529 53 8 0 4.201097 0.296649 0.424784 54 8 0 3.984015 1.492354 -2.028983 55 1 0 4.825843 1.527986 -1.573375 56 8 0 2.237436 -1.054992 -3.609564 57 1 0 2.250791 -1.831740 -3.048227 58 6 0 -0.172698 1.620011 -0.197726 59 8 0 -0.531781 1.745525 1.092938 60 8 0 -1.107611 1.964054 -0.933640 61 6 0 0.277429 1.390219 2.209027 62 1 0 1.220762 1.946268 2.219505 63 1 0 -0.339661 1.681835 3.063097 64 1 0 0.472353 0.314695 2.236473 65 6 0 6.131585 -1.121985 0.978660 66 6 0 7.178936 0.780790 1.990125 67 6 0 5.831566 1.262357 2.596882 68 6 0 4.846860 0.074411 2.737864 69 6 0 4.713940 -0.646526 1.370748 70 1 0 6.499306 -1.799523 1.783075 71 1 0 5.400774 2.039262 1.934711 72 1 0 5.212695 -0.646925 3.496967 73 1 0 4.037249 -1.521718 1.456297 74 1 0 7.776042 1.629143 1.602779 75 8 0 7.027947 -0.025552 0.831476 76 8 0 7.849604 0.028247 2.964686 77 1 0 8.774140 -0.021187 2.724066 78 8 0 6.031610 1.963498 3.796326 79 1 0 6.359393 1.346380 4.453220 80 8 0 3.599867 0.449570 3.258341 81 1 0 3.241078 1.140615 2.695669 82 6 0 6.164993 -1.929739 -0.314930 83 8 0 7.419543 -2.153972 -0.762660 84 8 0 5.194282 -2.393647 -0.886296 85 6 0 7.572523 -2.923891 -1.947194 86 1 0 7.183438 -3.938799 -1.817803 87 1 0 7.080581 -2.447641 -2.801176 88 1 0 8.654548 -2.945959 -2.094750 89 6 0 -5.022816 1.188481 -4.244390 90 1 0 -4.523771 1.533854 -5.155140 91 1 0 -6.061639 0.925356 -4.456032 92 1 0 -4.983817 1.975909 -3.482583 93 19 0 -3.350741 1.965687 -1.140353 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0924602 0.0291902 0.0259417 Leave Link 202 at Thu Oct 23 02:20:09 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9088.1636560798 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 02:20:09 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= 883 RedAO= T EigKep= 1.03D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 770 781 782 786 790 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 02:20:12 2014, MaxMem= 1048576000 cpu: 23.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:20:12 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= -0.014591 -0.056525 -0.016046 Rot= 0.999990 0.003723 0.000318 -0.002313 Ang= 0.50 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.79346956885 Leave Link 401 at Thu Oct 23 02:20:31 2014, MaxMem= 1048576000 cpu: 150.9 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.90252935808 DIIS: error= 2.68D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.90252935808 IErMin= 1 ErrMin= 2.68D-03 ErrMax= 2.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-02 BMatP= 5.42D-02 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.68D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.863 Goal= None Shift= 0.000 GapD= 0.863 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.00D-04 MaxDP=2.44D-02 OVMax= 3.30D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.00D-04 CP: 1.00D+00 E= -3495.99182317339 Delta-E= -0.089293815314 Rises=F Damp=F DIIS: error= 8.33D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3495.99182317339 IErMin= 2 ErrMin= 8.33D-04 ErrMax= 8.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-03 BMatP= 5.42D-02 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.33D-03 Coeff-Com: 0.181D-01 0.982D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.179D-01 0.982D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.62D-04 MaxDP=1.25D-02 DE=-8.93D-02 OVMax= 2.32D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.62D-04 CP: 9.99D-01 9.80D-01 E= -3495.98917595892 Delta-E= 0.002647214473 Rises=F Damp=F DIIS: error= 1.59D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3495.99182317339 IErMin= 2 ErrMin= 8.33D-04 ErrMax= 1.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-03 BMatP= 2.90D-03 IDIUse=3 WtCom= 2.00D-01 WtEn= 8.00D-01 Coeff-Com: -0.375D-01 0.638D+00 0.400D+00 Coeff-En: 0.000D+00 0.651D+00 0.349D+00 Coeff: -0.752D-02 0.649D+00 0.359D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=8.99D-05 MaxDP=9.03D-03 DE= 2.65D-03 OVMax= 1.72D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.08D-05 CP: 9.99D-01 1.03D+00 4.99D-01 E= -3495.99457273380 Delta-E= -0.005396774883 Rises=F Damp=F DIIS: error= 3.06D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3495.99457273380 IErMin= 4 ErrMin= 3.06D-04 ErrMax= 3.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-04 BMatP= 2.90D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.06D-03 Coeff-Com: -0.224D-01 0.298D+00 0.189D+00 0.535D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.224D-01 0.297D+00 0.188D+00 0.537D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=2.15D-05 MaxDP=2.86D-03 DE=-5.40D-03 OVMax= 3.94D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.53D-05 CP: 9.99D-01 1.04D+00 4.58D-01 5.98D-01 E= -3495.99467212445 Delta-E= -0.000099390651 Rises=F Damp=F DIIS: error= 1.82D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3495.99467212445 IErMin= 5 ErrMin= 1.82D-04 ErrMax= 1.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-05 BMatP= 1.67D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.82D-03 Coeff-Com: -0.807D-02 0.874D-01 0.551D-01 0.358D+00 0.508D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.249D+00 0.751D+00 Coeff: -0.806D-02 0.872D-01 0.550D-01 0.357D+00 0.508D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=7.94D-06 MaxDP=1.31D-03 DE=-9.94D-05 OVMax= 1.71D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.46D-06 CP: 9.99D-01 1.04D+00 4.68D-01 7.18D-01 6.61D-01 E= -3495.99471139837 Delta-E= -0.000039273918 Rises=F Damp=F DIIS: error= 3.56D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3495.99471139837 IErMin= 6 ErrMin= 3.56D-05 ErrMax= 3.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-06 BMatP= 5.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-02 0.120D-01 0.794D-02 0.126D+00 0.262D+00 0.594D+00 Coeff: -0.171D-02 0.120D-01 0.794D-02 0.126D+00 0.262D+00 0.594D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=2.08D-04 DE=-3.93D-05 OVMax= 2.47D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.46D-06 CP: 9.99D-01 1.04D+00 4.70D-01 7.31D-01 7.06D-01 CP: 7.42D-01 E= -3495.99471346703 Delta-E= -0.000002068662 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3495.99471346703 IErMin= 7 ErrMin= 1.08D-05 ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-07 BMatP= 2.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.378D-05-0.380D-02-0.210D-02 0.271D-01 0.854D-01 0.327D+00 Coeff-Com: 0.566D+00 Coeff: 0.378D-05-0.380D-02-0.210D-02 0.271D-01 0.854D-01 0.327D+00 Coeff: 0.566D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=8.18D-07 MaxDP=7.97D-05 DE=-2.07D-06 OVMax= 1.15D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.07D-07 CP: 9.99D-01 1.04D+00 4.71D-01 7.35D-01 7.15D-01 CP: 7.76D-01 6.64D-01 E= -3495.99471374037 Delta-E= -0.000000273343 Rises=F Damp=F DIIS: error= 4.13D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3495.99471374037 IErMin= 8 ErrMin= 4.13D-06 ErrMax= 4.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-08 BMatP= 3.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-03-0.381D-02-0.223D-02 0.226D-02 0.230D-01 0.135D+00 Coeff-Com: 0.356D+00 0.489D+00 Coeff: 0.192D-03-0.381D-02-0.223D-02 0.226D-02 0.230D-01 0.135D+00 Coeff: 0.356D+00 0.489D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=3.28D-07 MaxDP=3.41D-05 DE=-2.73D-07 OVMax= 6.18D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.32D-07 CP: 9.99D-01 1.04D+00 4.71D-01 7.35D-01 7.19D-01 CP: 7.91D-01 7.29D-01 6.95D-01 E= -3495.99471379496 Delta-E= -0.000000054586 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3495.99471379496 IErMin= 9 ErrMin= 1.31D-06 ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-09 BMatP= 7.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-03-0.165D-02-0.977D-03-0.289D-02 0.362D-03 0.296D-01 Coeff-Com: 0.123D+00 0.280D+00 0.572D+00 Coeff: 0.111D-03-0.165D-02-0.977D-03-0.289D-02 0.362D-03 0.296D-01 Coeff: 0.123D+00 0.280D+00 0.572D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=1.58D-05 DE=-5.46D-08 OVMax= 1.95D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.45D-08 CP: 9.99D-01 1.04D+00 4.71D-01 7.35D-01 7.20D-01 CP: 7.96D-01 7.47D-01 7.48D-01 7.69D-01 E= -3495.99471380131 Delta-E= -0.000000006350 Rises=F Damp=F DIIS: error= 5.42D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3495.99471380131 IErMin=10 ErrMin= 5.42D-07 ErrMax= 5.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-10 BMatP= 7.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-04-0.293D-03-0.174D-03-0.185D-02-0.326D-02-0.447D-02 Coeff-Com: 0.113D-01 0.751D-01 0.311D+00 0.612D+00 Coeff: 0.300D-04-0.293D-03-0.174D-03-0.185D-02-0.326D-02-0.447D-02 Coeff: 0.113D-01 0.751D-01 0.311D+00 0.612D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=4.22D-08 MaxDP=4.56D-06 DE=-6.35D-09 OVMax= 6.16D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.98D-08 CP: 9.99D-01 1.04D+00 4.71D-01 7.35D-01 7.20D-01 CP: 7.97D-01 7.54D-01 7.71D-01 8.28D-01 7.92D-01 E= -3495.99471380176 Delta-E= -0.000000000446 Rises=F Damp=F DIIS: error= 2.27D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3495.99471380176 IErMin=11 ErrMin= 2.27D-07 ErrMax= 2.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-10 BMatP= 9.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-05 0.747D-04 0.408D-04-0.607D-03-0.183D-02-0.652D-02 Coeff-Com: -0.110D-01 0.213D-02 0.917D-01 0.336D+00 0.590D+00 Coeff: 0.106D-05 0.747D-04 0.408D-04-0.607D-03-0.183D-02-0.652D-02 Coeff: -0.110D-01 0.213D-02 0.917D-01 0.336D+00 0.590D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=1.13D-06 DE=-4.46D-10 OVMax= 2.22D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.05D-08 CP: 9.99D-01 1.04D+00 4.71D-01 7.35D-01 7.20D-01 CP: 7.98D-01 7.55D-01 7.76D-01 8.53D-01 8.44D-01 CP: 7.09D-01 E= -3495.99471380177 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 6.69D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3495.99471380177 IErMin=12 ErrMin= 6.69D-08 ErrMax= 6.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 1.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-05 0.685D-04 0.375D-04-0.178D-03-0.736D-03-0.331D-02 Coeff-Com: -0.742D-02-0.585D-02 0.236D-01 0.136D+00 0.341D+00 0.517D+00 Coeff: -0.196D-05 0.685D-04 0.375D-04-0.178D-03-0.736D-03-0.331D-02 Coeff: -0.742D-02-0.585D-02 0.236D-01 0.136D+00 0.341D+00 0.517D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=5.63D-09 MaxDP=5.40D-07 DE=-1.82D-11 OVMax= 8.46D-07 SCF Done: E(RB3LYP) = -3495.99471380 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0074 KE= 3.470217541696D+03 PE=-2.634779787607D+04 EE= 1.029342196449D+04 Leave Link 502 at Thu Oct 23 02:26:07 2014, MaxMem= 1048576000 cpu: 2678.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 02:26:08 2014, MaxMem= 1048576000 cpu: 5.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 02:26:08 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 02:27:29 2014, MaxMem= 1048576000 cpu: 648.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.09793957D+00 1.98080251D-01-1.92511098D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000780976 -0.001740414 0.005889889 2 6 0.010287808 -0.005136369 -0.001926564 3 6 -0.000335558 -0.007708658 0.007522616 4 6 -0.007099271 -0.001443879 -0.003147209 5 6 -0.004373941 0.003835146 -0.000724814 6 1 0.004131173 0.004786700 0.005378248 7 1 0.009490510 -0.000447355 -0.002703688 8 1 0.004327055 -0.001489528 -0.003501316 9 1 -0.002071523 0.013040245 -0.006269842 10 8 -0.010541806 0.012395499 0.008164669 11 8 -0.003355287 -0.013335244 -0.003247302 12 8 0.010007611 0.002581823 0.002420481 13 1 -0.010722081 0.004806395 -0.006152243 14 8 -0.009203231 -0.003318547 -0.003590410 15 1 0.008263995 -0.006204347 0.007730227 16 6 0.026466227 0.022405787 0.019952670 17 8 -0.012578221 -0.018115240 -0.007766755 18 8 -0.009330322 -0.017947812 -0.005857663 19 6 -0.003273182 0.011401718 -0.002934100 20 1 -0.003446772 0.000345669 0.000423657 21 1 0.002968935 0.000237475 0.001106541 22 1 -0.000675629 0.000822705 -0.001147754 23 6 0.007731984 -0.010746161 -0.009350732 24 6 0.014204842 -0.002810198 0.001315212 25 6 0.000135620 0.005975050 0.003253717 26 6 -0.004502792 0.007189121 -0.000301021 27 6 -0.005491587 -0.009547583 -0.006342861 28 1 -0.007563672 0.006105325 0.006024576 29 1 -0.006027596 0.001929130 -0.009496606 30 1 0.003282168 0.009454519 0.001281713 31 1 0.007825982 0.001984409 0.003335836 32 1 0.002623267 -0.010689724 -0.007400399 33 8 -0.015143255 0.001290618 -0.000187072 34 8 -0.003364573 0.002765991 0.015565422 35 8 -0.000109099 -0.003228871 0.007197572 36 1 0.004446620 -0.002420687 -0.011773146 37 8 -0.009127039 0.005740887 -0.004133740 38 1 0.006634515 -0.009073935 0.006647554 39 6 -0.013078922 0.012877888 -0.016497088 40 8 0.012642564 -0.019444423 0.009061512 41 8 0.002181316 -0.006949695 0.009364825 42 6 0.006478265 0.003664236 0.008418870 43 6 0.004415136 0.007678366 0.007149582 44 6 -0.002031320 -0.003915625 -0.002858063 45 6 0.001463645 0.002481365 -0.007922676 46 6 0.001319787 0.010622827 -0.013106028 47 1 -0.007825143 -0.005323447 -0.000325944 48 1 -0.009411715 0.003459428 0.002796236 49 1 0.003161700 -0.000660289 0.013903994 50 1 0.007385812 -0.006846512 0.006037266 51 1 0.005624221 0.009229899 -0.000271259 52 8 -0.014136576 -0.003075612 -0.011677174 53 8 0.005366256 -0.016098519 -0.005339924 54 8 -0.010916222 0.003779119 -0.004236470 55 1 0.010356537 0.001409192 0.009561008 56 8 -0.001436135 0.000772743 -0.007660154 57 1 -0.002091394 -0.009673295 0.007343750 58 6 -0.036180574 0.021929326 0.011579189 59 8 0.019334617 -0.008226818 -0.018189957 60 8 0.046177955 -0.001952544 -0.008459173 61 6 0.007453471 -0.001210323 0.019753032 62 1 -0.002877631 -0.001089544 -0.001995035 63 1 0.003425761 -0.002258242 -0.000720558 64 1 0.000791390 0.002183215 -0.000895994 65 6 0.002037707 -0.003456397 0.002867279 66 6 0.003234015 -0.002380902 -0.007878810 67 6 0.000877654 0.003864480 -0.003558465 68 6 0.000206978 -0.006243224 0.000329575 69 6 0.008378115 -0.007049922 0.007226334 70 1 -0.002684133 0.004104292 -0.005062282 71 1 0.002016989 -0.011620691 -0.001407129 72 1 0.004306748 0.004263310 -0.009125863 73 1 0.004859403 0.008004164 0.000517675 74 1 -0.003462871 -0.003464475 0.008912006 75 8 -0.010113371 0.002877650 -0.010389353 76 8 -0.012333115 0.007235816 0.014444921 77 1 0.012286605 -0.002129661 -0.003585122 78 8 -0.002874110 0.007749289 -0.001796146 79 1 0.006409835 -0.007896625 0.007672674 80 8 -0.005403701 -0.000907083 0.005994422 81 1 -0.002963563 0.006856016 -0.007727107 82 6 0.009360350 -0.011792451 -0.015892569 83 8 -0.008310309 0.013757655 0.020228341 84 8 -0.004274121 0.004261246 0.006564292 85 6 0.005009590 -0.004050907 -0.006187120 86 1 -0.000774322 0.001067556 0.000186227 87 1 -0.000579648 -0.000245276 0.001087866 88 1 -0.001620625 -0.002206593 -0.003250578 89 6 -0.006555410 0.003519665 -0.006364442 90 1 0.000570428 -0.000618997 0.001719800 91 1 0.000295081 0.004413617 -0.001062887 92 1 -0.000180646 -0.000235566 -0.001606636 93 19 -0.029023255 0.005271640 -0.002926037 ------------------------------------------------------------------- Cartesian Forces: Max 0.046177955 RMS 0.008618456 Leave Link 716 at Thu Oct 23 02:27:29 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088785301 RMS 0.008114413 Search for a local minimum. Step number 2 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .81144D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.27D-02 DEPred=-6.82D-02 R= 7.72D-01 TightC=F SS= 1.41D+00 RLast= 3.74D-01 DXNew= 5.0454D-01 1.1206D+00 Trust test= 7.72D-01 RLast= 3.74D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00267 0.00292 0.00309 0.00361 0.00397 Eigenvalues --- 0.00486 0.00513 0.00540 0.00573 0.00682 Eigenvalues --- 0.00709 0.00746 0.00811 0.00813 0.00901 Eigenvalues --- 0.00961 0.01024 0.01154 0.01235 0.01252 Eigenvalues --- 0.01319 0.01359 0.01420 0.01489 0.01503 Eigenvalues --- 0.01506 0.01510 0.01514 0.01543 0.01546 Eigenvalues --- 0.01556 0.01592 0.01649 0.01661 0.01691 Eigenvalues --- 0.01701 0.01708 0.01708 0.01715 0.01722 Eigenvalues --- 0.01817 0.02079 0.02171 0.02261 0.02321 Eigenvalues --- 0.02450 0.02729 0.02882 0.03021 0.03135 Eigenvalues --- 0.03159 0.03485 0.04121 0.04244 0.04275 Eigenvalues --- 0.04292 0.04394 0.04442 0.04474 0.04553 Eigenvalues --- 0.04689 0.04706 0.04730 0.04798 0.04839 Eigenvalues --- 0.04922 0.04959 0.04977 0.05069 0.05118 Eigenvalues --- 0.05135 0.05301 0.05385 0.05401 0.05500 Eigenvalues --- 0.05532 0.05883 0.06048 0.06208 0.06318 Eigenvalues --- 0.06362 0.06505 0.06555 0.06598 0.06694 Eigenvalues --- 0.06816 0.06917 0.06979 0.06985 0.07199 Eigenvalues --- 0.07287 0.07305 0.07385 0.07580 0.07792 Eigenvalues --- 0.08279 0.08351 0.09476 0.09624 0.09825 Eigenvalues --- 0.09981 0.10039 0.10051 0.10090 0.10152 Eigenvalues --- 0.10529 0.10799 0.10861 0.10899 0.10912 Eigenvalues --- 0.10945 0.10969 0.11342 0.12051 0.12316 Eigenvalues --- 0.12949 0.13740 0.14953 0.15323 0.15711 Eigenvalues --- 0.15807 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16018 0.16319 0.16422 0.16927 Eigenvalues --- 0.17294 0.17369 0.17517 0.17969 0.18005 Eigenvalues --- 0.18671 0.19038 0.19228 0.19287 0.19635 Eigenvalues --- 0.19804 0.20088 0.20125 0.20341 0.20376 Eigenvalues --- 0.21160 0.22136 0.24043 0.24610 0.24760 Eigenvalues --- 0.24958 0.24972 0.24979 0.24983 0.24996 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25232 Eigenvalues --- 0.25480 0.25708 0.26144 0.26244 0.26281 Eigenvalues --- 0.26498 0.26657 0.26717 0.26734 0.26820 Eigenvalues --- 0.27041 0.28718 0.29350 0.29594 0.30098 Eigenvalues --- 0.31068 0.31349 0.31364 0.31470 0.31567 Eigenvalues --- 0.31579 0.31605 0.31673 0.31725 0.31824 Eigenvalues --- 0.31881 0.31906 0.31926 0.31965 0.31995 Eigenvalues --- 0.32013 0.32019 0.32129 0.32215 0.33684 Eigenvalues --- 0.33751 0.34034 0.34059 0.34160 0.34178 Eigenvalues --- 0.34193 0.34225 0.34229 0.34244 0.34261 Eigenvalues --- 0.34446 0.34461 0.39297 0.39713 0.40001 Eigenvalues --- 0.40491 0.40706 0.41207 0.41266 0.41373 Eigenvalues --- 0.41518 0.41980 0.42916 0.43230 0.43377 Eigenvalues --- 0.43449 0.43581 0.43801 0.43877 0.44292 Eigenvalues --- 0.44884 0.45166 0.45564 0.45690 0.45774 Eigenvalues --- 0.45815 0.45883 0.45990 0.47300 0.50595 Eigenvalues --- 0.52185 0.53434 0.54553 0.55855 0.56307 Eigenvalues --- 0.56729 0.57661 0.57677 0.57742 0.57822 Eigenvalues --- 0.58015 0.58143 0.58207 0.75625 0.96161 Eigenvalues --- 0.96804 0.99634 1.08288 RFO step: Lambda=-1.23553146D-01 EMin= 2.67484801D-03 Quartic linear search produced a step of 0.22749. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.823 Iteration 1 RMS(Cart)= 0.40497653 RMS(Int)= 0.01371108 Iteration 2 RMS(Cart)= 0.17655075 RMS(Int)= 0.00216557 Iteration 3 RMS(Cart)= 0.00855553 RMS(Int)= 0.00056062 Iteration 4 RMS(Cart)= 0.00000945 RMS(Int)= 0.00056062 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00056062 ITry= 1 IFail=0 DXMaxC= 2.77D+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 2.52989 -0.00318 -0.00133 -0.00983 -0.01138 2.51851 R2 2.59839 0.00142 -0.00113 -0.00343 -0.00465 2.59374 R3 2.83436 0.00144 -0.00070 -0.00059 -0.00129 2.83307 R4 2.91993 -0.00363 -0.00263 -0.01788 -0.02039 2.89954 R5 2.10508 -0.01438 -0.00772 -0.05787 -0.06560 2.03949 R6 2.71183 0.01074 0.00619 0.04352 0.04982 2.76165 R7 2.67816 0.00845 0.00410 0.03044 0.03454 2.71270 R8 2.94608 -0.00466 -0.00079 -0.01252 -0.01313 2.93295 R9 2.09615 -0.00815 -0.00328 -0.02791 -0.03119 2.06497 R10 2.68625 0.00809 0.00265 0.02328 0.02593 2.71218 R11 2.83939 -0.00144 -0.00002 -0.00254 -0.00269 2.83670 R12 2.09458 -0.00752 -0.00308 -0.02595 -0.02903 2.06554 R13 2.66638 0.00996 0.00372 0.03056 0.03429 2.70067 R14 2.06321 -0.00510 -0.00201 -0.01706 -0.01907 2.04414 R15 2.71600 0.00542 0.00491 0.03020 0.03511 2.75111 R16 1.80768 0.01298 0.00386 0.03302 0.03688 1.84455 R17 1.81106 0.01261 0.00378 0.03230 0.03608 1.84713 R18 2.60174 -0.00409 0.00262 0.00781 0.01043 2.61216 R19 2.28462 -0.00423 0.00069 0.00095 0.00164 2.28626 R20 2.68751 0.01081 0.00510 0.03833 0.04343 2.73094 R21 2.06891 -0.00125 -0.00007 -0.00231 -0.00237 2.06654 R22 2.07406 -0.00245 -0.00078 -0.00741 -0.00819 2.06587 R23 2.07045 -0.00022 -0.00004 -0.00052 -0.00055 2.06989 R24 2.92850 0.00502 -0.00333 -0.00755 -0.01134 2.91716 R25 2.09585 -0.00773 -0.00315 -0.02664 -0.02979 2.06606 R26 2.67905 0.00715 0.00049 0.01210 0.01202 2.69108 R27 2.89716 -0.00289 -0.00195 -0.01337 -0.01532 2.88184 R28 2.93438 -0.00639 -0.00389 -0.02282 -0.02650 2.90789 R29 2.09204 -0.01267 -0.00369 -0.03731 -0.04100 2.05104 R30 2.68974 0.00960 0.00223 0.02455 0.02681 2.71655 R31 2.64786 0.00751 0.00046 0.01192 0.01238 2.66024 R32 2.95601 -0.00152 -0.00170 -0.00860 -0.00987 2.94614 R33 2.09310 -0.00814 -0.00340 -0.02840 -0.03180 2.06131 R34 2.65408 0.00693 0.00244 0.02050 0.02294 2.67701 R35 2.94298 -0.01023 0.00062 -0.02116 -0.02023 2.92274 R36 2.10289 -0.00744 -0.00306 -0.02582 -0.02889 2.07401 R37 2.67783 0.00443 0.00154 0.01316 0.01470 2.69253 R38 2.09626 -0.00857 -0.00328 -0.02864 -0.03192 2.06435 R39 2.69915 0.01432 -0.00166 0.01268 0.01102 2.71016 R40 1.81256 0.01279 0.00390 0.03311 0.03702 1.84957 R41 1.81208 0.01303 0.00416 0.03465 0.03881 1.85089 R42 2.56638 -0.00722 -0.00229 -0.01953 -0.02182 2.54456 R43 2.29707 -0.00572 -0.00034 -0.00577 -0.00611 2.29096 R44 2.68321 0.01083 0.00265 0.02696 0.02961 2.71283 R45 2.92115 0.01490 -0.00469 0.00850 0.00337 2.92452 R46 2.10790 -0.00752 -0.00293 -0.02541 -0.02834 2.07956 R47 2.68354 -0.00169 0.00119 0.00302 0.00416 2.68770 R48 2.88052 -0.00467 -0.00159 -0.01501 -0.01660 2.86392 R49 2.93275 -0.00983 -0.00301 -0.03315 -0.03613 2.89663 R50 2.09778 -0.01024 -0.00416 -0.03527 -0.03943 2.05835 R51 2.71579 0.00276 0.00698 0.03508 0.04224 2.75804 R52 2.66711 -0.00076 0.00333 0.01470 0.01803 2.68514 R53 2.94609 -0.00729 -0.00093 -0.01602 -0.01669 2.92940 R54 2.09865 -0.00955 -0.00384 -0.03276 -0.03660 2.06205 R55 2.67292 0.00399 0.00136 0.01172 0.01309 2.68601 R56 2.94000 -0.00426 -0.00342 -0.01909 -0.02248 2.91752 R57 2.09527 -0.00978 -0.00408 -0.03415 -0.03824 2.05703 R58 2.65215 0.00739 0.00221 0.01998 0.02219 2.67434 R59 2.09729 -0.01146 -0.00438 -0.03832 -0.04269 2.05459 R60 2.70398 0.00103 0.00104 0.00625 0.00730 2.71128 R61 1.81012 0.01370 0.00418 0.03541 0.03959 1.84971 R62 1.81120 0.01212 0.00364 0.03107 0.03471 1.84591 R63 2.54272 -0.01047 0.00113 -0.00583 -0.00470 2.53803 R64 2.34051 -0.00643 0.00088 -0.00257 0.00153 2.34205 R65 6.29820 0.00009 0.00341 0.02168 0.02077 6.31898 R66 2.69027 0.01824 0.00533 0.04934 0.05467 2.74494 R67 4.25686 0.02969 0.01845 0.13353 0.15644 4.41330 R68 2.06938 -0.00305 -0.00205 -0.01392 -0.01597 2.05341 R69 2.06601 -0.00310 -0.00065 -0.00785 -0.00850 2.05752 R70 2.06621 -0.00203 -0.00086 -0.00706 -0.00793 2.05828 R71 2.92115 -0.00603 -0.00306 -0.02378 -0.02679 2.89436 R72 2.10546 -0.00704 -0.00298 -0.02477 -0.02775 2.07772 R73 2.69065 -0.00146 -0.00102 -0.00689 -0.00791 2.68274 R74 2.88266 -0.00276 -0.00221 -0.01422 -0.01643 2.86623 R75 2.93697 -0.00671 -0.00356 -0.02730 -0.03092 2.90605 R76 2.09263 -0.00764 -0.00302 -0.02590 -0.02892 2.06371 R77 2.68278 0.00798 0.00308 0.02535 0.02832 2.71110 R78 2.64959 0.00479 0.00189 0.01511 0.01700 2.66658 R79 2.92800 -0.00567 -0.00240 -0.02034 -0.02274 2.90526 R80 2.09379 -0.00809 -0.00339 -0.02825 -0.03164 2.06215 R81 2.65255 0.00545 0.00185 0.01580 0.01765 2.67020 R82 2.93147 -0.00866 -0.00344 -0.03090 -0.03421 2.89726 R83 2.09615 -0.00760 -0.00312 -0.02629 -0.02941 2.06673 R84 2.65009 0.00839 0.00154 0.01813 0.01967 2.66976 R85 2.09682 -0.00924 -0.00388 -0.03234 -0.03621 2.06061 R86 1.80774 0.01289 0.00377 0.03249 0.03626 1.84399 R87 1.81235 0.01253 0.00385 0.03260 0.03645 1.84880 R88 1.81539 0.01057 0.00241 0.02348 0.02589 1.84128 R89 2.55263 -0.01121 -0.00264 -0.02574 -0.02838 2.52425 R90 2.30202 -0.00129 0.00000 -0.00090 -0.00090 2.30112 R91 2.68534 0.00997 0.00290 0.02700 0.02991 2.71525 R92 2.06851 -0.00069 -0.00023 -0.00212 -0.00234 2.06616 R93 2.06846 -0.00070 -0.00023 -0.00212 -0.00235 2.06611 R94 2.06408 -0.00112 -0.00034 -0.00330 -0.00364 2.06044 R95 2.06819 -0.00137 -0.00048 -0.00430 -0.00478 2.06341 R96 2.06420 -0.00114 -0.00037 -0.00345 -0.00382 2.06038 R97 2.07174 -0.00129 -0.00022 -0.00307 -0.00329 2.06845 A1 2.18360 -0.00216 -0.00076 -0.00709 -0.00816 2.17544 A2 2.19094 0.00112 0.00182 0.00921 0.01117 2.20211 A3 1.90845 0.00102 -0.00105 -0.00226 -0.00316 1.90529 A4 1.96626 -0.00020 -0.00072 -0.00589 -0.00809 1.95817 A5 1.98732 -0.00877 -0.00601 -0.03980 -0.04583 1.94149 A6 1.95579 -0.00372 -0.00424 -0.02196 -0.02601 1.92978 A7 1.88917 -0.00043 0.00014 -0.00151 -0.00205 1.88711 A8 1.94456 -0.00723 -0.00224 -0.03108 -0.03480 1.90975 A9 1.70440 0.02272 0.01509 0.11309 0.12847 1.83287 A10 1.91340 0.00494 0.00292 0.02220 0.02543 1.93883 A11 1.88838 -0.00155 -0.00126 -0.00716 -0.00823 1.88016 A12 1.88909 -0.00147 -0.00178 -0.00863 -0.01091 1.87817 A13 1.91990 -0.00505 -0.00338 -0.02572 -0.02917 1.89073 A14 1.92226 0.00124 0.00170 0.00958 0.01130 1.93356 A15 1.93019 0.00197 0.00181 0.01003 0.01192 1.94211 A16 1.90952 0.00339 0.00128 0.01173 0.01318 1.92270 A17 1.90785 -0.00328 -0.00241 -0.01656 -0.01904 1.88881 A18 1.95554 -0.00200 -0.00008 -0.00531 -0.00537 1.95017 A19 1.91471 -0.00094 -0.00100 -0.00361 -0.00452 1.91020 A20 1.98352 -0.00081 -0.00032 -0.00353 -0.00401 1.97952 A21 1.78842 0.00334 0.00237 0.01615 0.01852 1.80694 A22 2.11104 -0.00130 -0.00143 -0.00823 -0.00999 2.10105 A23 2.11277 -0.00198 -0.00075 -0.00754 -0.00812 2.10465 A24 2.05872 0.00332 0.00217 0.01597 0.01830 2.07702 A25 2.06831 0.00610 0.00448 0.03010 0.03463 2.10294 A26 2.09723 -0.03148 0.01499 -0.00436 0.01063 2.10786 A27 1.86425 0.00465 0.00303 0.02216 0.02518 1.88944 A28 1.89983 0.00274 0.00216 0.01430 0.01646 1.91630 A29 2.11361 -0.00913 -0.00879 -0.05283 -0.06163 2.05199 A30 2.18212 -0.01897 -0.00891 -0.07313 -0.08202 2.10010 A31 1.98440 0.02809 0.01755 0.12596 0.14349 2.12789 A32 2.13816 0.01491 0.00648 0.05555 0.06202 2.20018 A33 1.83240 0.00488 0.00463 0.02786 0.03243 1.86483 A34 1.99226 -0.00403 -0.00268 -0.01945 -0.02206 1.97020 A35 1.90869 0.00235 0.00209 0.01315 0.01515 1.92384 A36 1.92657 -0.00103 -0.00101 -0.00630 -0.00721 1.91936 A37 1.90531 -0.00230 -0.00238 -0.01371 -0.01634 1.88898 A38 1.89671 0.00022 -0.00056 -0.00109 -0.00163 1.89508 A39 1.91956 -0.00190 0.00104 -0.00698 -0.00598 1.91358 A40 1.97050 -0.00520 -0.00017 -0.00503 -0.00579 1.96471 A41 1.96756 0.00388 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0.00037 -0.00221 -0.00184 1.01103 D106 1.13392 -0.00710 0.00701 -0.02147 -0.01442 1.11950 D107 -3.10576 0.00568 0.00186 0.01009 0.01178 -3.09398 D108 -1.01958 0.00101 -0.00030 -0.00602 -0.00617 -1.02576 D109 -0.99689 0.00652 0.00091 0.02027 0.02109 -0.97580 D110 3.13196 -0.00538 -0.00003 -0.01374 -0.01355 3.11841 D111 1.11086 -0.00100 -0.00126 -0.00588 -0.00728 1.10358 D112 1.61271 0.02868 -0.00855 0.14153 0.13347 1.74618 D113 -2.60326 0.01897 -0.00705 0.10410 0.09682 -2.50644 D114 -0.50593 0.01173 -0.00391 0.08028 0.07611 -0.42981 D115 -3.12242 0.00646 0.00113 0.03480 0.03629 -3.08613 D116 -0.03131 0.00392 0.00201 0.02053 0.02217 -0.00913 D117 1.00166 -0.00204 -0.00167 -0.01138 -0.01294 0.98871 D118 3.07541 -0.00061 -0.00016 -0.00285 -0.00314 3.07227 D119 -1.14694 0.00143 0.00124 0.00745 0.00870 -1.13824 D120 2.98864 -0.01349 0.00604 -0.05157 -0.04592 2.94273 D121 0.91176 0.00388 0.00260 -0.00152 0.00135 0.91311 D122 -1.15852 0.00404 0.00123 0.00767 0.00910 -1.14941 D123 0.91057 -0.01330 0.00478 -0.04641 -0.04178 0.86879 D124 -1.16631 0.00408 0.00134 0.00364 0.00549 -1.16082 D125 3.04660 0.00423 -0.00003 0.01283 0.01324 3.05984 D126 -1.28209 -0.01571 0.00317 -0.07297 -0.07017 -1.35226 D127 2.92422 0.00166 -0.00027 -0.02293 -0.02290 2.90132 D128 0.85394 0.00182 -0.00164 -0.01374 -0.01515 0.83879 D129 0.64207 -0.00441 -0.00009 -0.00143 -0.00153 0.64055 D130 -1.43829 0.00316 -0.00085 0.01274 0.01193 -1.42636 D131 2.81262 0.02237 -0.00820 0.05169 0.04344 2.85607 D132 2.39417 -0.00048 0.00049 0.00378 0.00424 2.39842 D133 -0.80238 -0.00152 0.00208 -0.00598 -0.00262 -0.80499 D134 -0.47470 -0.00492 0.00701 -0.02106 -0.01476 -0.48946 D135 -1.85675 0.00186 -0.00396 -0.00306 -0.00736 -1.86411 D136 1.22989 0.00083 -0.00237 -0.01282 -0.01422 1.21567 D137 1.55756 -0.00257 0.00256 -0.02791 -0.02637 1.53120 D138 0.19193 -0.00434 0.00182 -0.01775 -0.01619 0.17574 D139 -3.00462 -0.00537 0.00341 -0.02751 -0.02305 -3.02767 D140 -2.67695 -0.00877 0.00834 -0.04260 -0.03519 -2.71214 D141 1.20928 -0.00291 -0.00163 -0.01419 -0.01611 1.19317 D142 -0.88665 0.00142 0.00128 0.00765 0.00892 -0.87774 D143 -2.99351 0.00134 0.00171 0.00670 0.00801 -2.98550 D144 -0.93520 -0.00093 0.00348 0.00643 0.00952 -0.92568 D145 -3.03113 0.00340 0.00638 0.02827 0.03454 -2.99659 D146 1.14520 0.00332 0.00682 0.02732 0.03364 1.17884 D147 -2.89331 -0.01035 -0.01315 -0.06366 -0.07716 -2.97047 D148 1.29394 -0.00601 -0.01024 -0.04183 -0.05213 1.24181 D149 -0.81292 -0.00610 -0.00981 -0.04278 -0.05303 -0.86595 D150 0.40635 0.00223 -0.00300 -0.00209 -0.00488 0.40146 D151 -1.76037 0.00196 0.00224 0.01053 0.01311 -1.74726 D152 2.44268 -0.00005 -0.00214 -0.01112 -0.01556 2.42712 D153 -2.25750 -0.00364 0.00657 -0.00692 -0.00189 -2.25939 D154 -0.10051 -0.00515 -0.00364 -0.03529 -0.03812 -0.13863 D155 1.92044 0.00284 0.00511 0.01243 0.01827 1.93871 D156 0.36669 -0.00060 0.00111 0.00297 0.00374 0.37043 D157 2.45012 0.00019 -0.00054 0.00199 0.00144 2.45156 D158 -1.87007 0.00390 0.00301 0.02248 0.02545 -1.84462 D159 2.44400 -0.00298 -0.00087 -0.01144 -0.01267 2.43134 D160 -1.75575 -0.00219 -0.00252 -0.01242 -0.01497 -1.77072 D161 0.20724 0.00152 0.00102 0.00807 0.00904 0.21628 D162 -1.76832 0.00145 0.00198 0.01117 0.01250 -1.75582 D163 0.31511 0.00224 0.00033 0.01019 0.01020 0.32531 D164 2.27810 0.00595 0.00387 0.03068 0.03421 2.31231 D165 1.15030 -0.00419 -0.00418 -0.02503 -0.02914 1.12116 D166 -2.99402 -0.00064 0.00031 -0.00227 -0.00231 -2.99632 D167 -0.93095 -0.00137 -0.00092 -0.00739 -0.00803 -0.93898 D168 -1.53042 0.00129 0.00049 0.01663 0.01703 -1.51339 D169 0.57662 0.00634 0.00003 0.01815 0.01844 0.59506 D170 2.64179 0.00662 -0.00045 0.02492 0.02456 2.66636 D171 2.65533 0.00146 0.00371 0.02533 0.02878 2.68411 D172 -1.52081 0.00652 0.00326 0.02684 0.03019 -1.49062 D173 0.54436 0.00679 0.00277 0.03362 0.03631 0.58067 D174 0.70669 -0.00168 0.00082 0.00888 0.00941 0.71610 D175 2.81374 0.00337 0.00036 0.01040 0.01082 2.82456 D176 -1.40428 0.00364 -0.00013 0.01718 0.01694 -1.38733 D177 1.05403 0.00201 0.00109 0.00891 0.00999 1.06402 D178 -1.17791 0.00074 0.00160 0.00732 0.00885 -1.16907 D179 3.09379 0.00113 0.00066 0.00553 0.00629 3.10008 D180 1.93480 -0.00054 -0.00371 -0.00217 -0.00588 1.92892 D181 -2.31001 0.00195 -0.00286 0.00597 0.00311 -2.30690 D182 -0.19779 -0.00170 -0.00290 -0.00669 -0.00960 -0.20739 D183 -0.09586 -0.00031 0.00447 0.00155 0.00615 -0.08970 D184 3.09673 0.00156 0.00375 0.01541 0.01956 3.11629 D185 2.86427 0.00603 -0.00007 0.02490 0.02430 2.88856 D186 1.03532 -0.00080 0.00131 -0.00163 -0.00009 1.03523 D187 3.09704 0.00066 0.00106 0.00235 0.00310 3.10014 D188 -1.12632 0.00297 0.00326 0.01587 0.01922 -1.10710 D189 3.07933 -0.00119 0.00120 -0.00150 -0.00032 3.07901 D190 1.02880 0.00098 0.00033 0.00336 0.00364 1.03244 D191 -1.06141 0.00014 0.00011 0.00045 0.00051 -1.06090 D192 0.97865 -0.00076 0.00103 -0.00014 0.00088 0.97954 D193 -1.07188 0.00141 0.00015 0.00472 0.00484 -1.06704 D194 3.12110 0.00057 -0.00007 0.00181 0.00171 3.12281 D195 -1.15068 -0.00172 0.00101 -0.00418 -0.00317 -1.15385 D196 3.08197 0.00045 0.00014 0.00069 0.00079 3.08276 D197 0.99176 -0.00039 -0.00008 -0.00223 -0.00234 0.98942 D198 1.02514 -0.00030 0.00114 0.00346 0.00445 1.02959 D199 -1.05774 0.00005 0.00054 0.00257 0.00302 -1.05472 D200 -3.07305 -0.00069 -0.00058 -0.00285 -0.00353 -3.07658 D201 2.96546 -0.00036 -0.00028 -0.00149 -0.00180 2.96366 D202 -0.23025 0.00005 0.00038 0.00057 0.00092 -0.22933 D203 -1.25026 -0.00068 -0.00046 -0.00345 -0.00394 -1.25420 D204 1.83721 -0.00028 0.00020 -0.00139 -0.00121 1.83600 D205 0.80081 0.00008 0.00011 -0.00033 -0.00017 0.80064 D206 -2.39490 0.00049 0.00077 0.00173 0.00256 -2.39234 D207 2.84548 0.00116 0.00107 0.00773 0.00861 2.85409 D208 0.73394 0.00425 0.00342 0.02401 0.02729 0.76123 D209 -1.22405 0.00136 0.00091 0.00770 0.00842 -1.21564 D210 0.84534 0.00173 0.00129 0.00938 0.01073 0.85607 D211 -1.26619 0.00483 0.00364 0.02567 0.02941 -1.23678 D212 3.05900 0.00193 0.00114 0.00936 0.01054 3.06953 D213 -1.25259 -0.00497 -0.00408 -0.02548 -0.02949 -1.28207 D214 2.91906 -0.00188 -0.00173 -0.00919 -0.01080 2.90825 D215 0.96107 -0.00477 -0.00423 -0.02550 -0.02968 0.93139 D216 -0.89987 -0.00199 -0.00160 -0.01109 -0.01259 -0.91247 D217 -2.99701 -0.00062 -0.00019 -0.00291 -0.00256 -2.99957 D218 1.19588 -0.00572 -0.00357 -0.02767 -0.03187 1.16401 D219 -2.81429 0.00060 0.00112 0.00519 0.00560 -2.80869 D220 -0.64839 -0.00576 -0.00452 -0.03058 -0.03508 -0.68347 D221 1.31205 0.00270 0.00161 0.01170 0.01400 1.32605 D222 -0.92949 -0.00029 -0.00027 -0.00038 -0.00064 -0.93012 D223 1.16942 -0.00221 -0.00174 -0.01118 -0.01288 1.15654 D224 -3.12217 0.00181 0.00098 0.00975 0.01073 -3.11145 D225 1.16691 -0.00197 -0.00174 -0.01010 -0.01184 1.15507 D226 -3.01737 -0.00388 -0.00321 -0.02090 -0.02408 -3.04145 D227 -1.02578 0.00014 -0.00049 0.00003 -0.00047 -1.02625 D228 -3.12439 0.00164 0.00112 0.00910 0.01019 -3.11420 D229 -1.02549 -0.00028 -0.00035 -0.00171 -0.00205 -1.02754 D230 0.96611 0.00374 0.00237 0.01922 0.02155 0.98766 D231 -1.17337 0.00097 0.00093 0.00627 0.00719 -1.16618 D232 1.01241 0.00192 0.00122 0.00970 0.01081 1.02322 D233 3.08373 0.00104 0.00078 0.00596 0.00686 3.09059 D234 -1.05983 -0.00335 -0.00111 -0.01399 -0.01512 -1.07495 D235 1.03004 -0.00203 -0.00136 -0.01138 -0.01280 1.01725 D236 3.11017 -0.00051 -0.00093 -0.00338 -0.00437 3.10580 D237 3.11010 0.00010 0.00123 0.00359 0.00484 3.11495 D238 -1.08320 0.00142 0.00099 0.00620 0.00717 -1.07604 D239 0.99692 0.00293 0.00142 0.01421 0.01559 1.01252 D240 1.14440 -0.00423 -0.00219 -0.02055 -0.02272 1.12168 D241 -3.04891 -0.00291 -0.00244 -0.01794 -0.02040 -3.06931 D242 -0.96878 -0.00139 -0.00201 -0.00994 -0.01197 -0.98075 D243 0.97843 0.00060 0.00026 0.00239 0.00268 0.98111 D244 -1.18844 0.00110 0.00086 0.00687 0.00768 -1.18076 D245 3.05516 -0.00007 -0.00018 -0.00018 -0.00033 3.05483 D246 3.11752 -0.00033 -0.00004 -0.00151 -0.00157 3.11595 D247 0.02751 -0.00005 -0.00029 -0.00060 -0.00087 0.02663 D248 -1.08314 0.00211 0.00154 0.01088 0.01232 -1.07083 D249 1.06092 -0.00196 -0.00143 -0.01007 -0.01139 1.04953 D250 3.13019 0.00001 0.00001 0.00008 0.00009 3.13027 Item Value Threshold Converged? Maximum Force 0.088785 0.000450 NO RMS Force 0.008114 0.000300 NO Maximum Displacement 2.774003 0.001800 NO RMS Displacement 0.568407 0.001200 NO Predicted change in Energy=-9.253299D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:27:29 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.220068 0.749562 1.889649 2 6 0 -4.755994 -0.884641 0.109460 3 6 0 -6.202304 -0.607523 -0.321455 4 6 0 -7.131984 -0.450768 0.911419 5 6 0 -6.531746 0.513588 1.892788 6 1 0 -6.546037 -1.465620 -0.904192 7 1 0 -8.095316 -0.066483 0.566383 8 1 0 -7.183296 1.035676 2.580542 9 1 0 -4.635421 -1.875860 0.519006 10 8 0 -4.308554 0.079250 1.112662 11 8 0 -3.858294 -0.713118 -0.997508 12 8 0 -6.197987 0.590552 -1.111685 13 1 0 -7.024860 0.618212 -1.629641 14 8 0 -7.463752 -1.715491 1.488330 15 1 0 -6.700248 -2.060054 1.992086 16 6 0 -4.498391 1.746864 2.745315 17 8 0 -4.809252 3.082516 2.571701 18 8 0 -3.615757 1.387146 3.490475 19 6 0 -5.990620 3.603580 1.922608 20 1 0 -5.722215 4.581620 1.513611 21 1 0 -6.358950 2.953468 1.124612 22 1 0 -6.792908 3.746665 2.654475 23 6 0 -2.595894 -1.326025 -2.961396 24 6 0 -0.821690 -0.711011 -1.391869 25 6 0 -1.059552 -1.921767 -0.472436 26 6 0 -2.324535 -2.716622 -0.918080 27 6 0 -3.337053 -1.865043 -1.719169 28 1 0 -2.580841 -2.091968 -3.741421 29 1 0 -1.197413 -1.578115 0.553592 30 1 0 -2.006859 -3.531513 -1.581086 31 1 0 -4.175065 -2.485609 -2.044721 32 1 0 -1.391173 0.148175 -1.052005 33 8 0 -1.210068 -1.106142 -2.718349 34 8 0 0.566992 -0.482167 -1.422127 35 8 0 0.060685 -2.785916 -0.400947 36 1 0 0.373579 -2.980569 -1.307680 37 8 0 -2.996791 -3.281740 0.203901 38 1 0 -2.355022 -3.836232 0.693790 39 6 0 -3.289419 -0.108350 -3.562996 40 8 0 -4.561669 -0.435992 -3.858217 41 8 0 -2.762186 0.956485 -3.803570 42 6 0 1.502130 1.722696 -0.744243 43 6 0 3.286197 0.108130 -0.240992 44 6 0 3.641447 0.342958 -1.713479 45 6 0 2.404236 0.418725 -2.644389 46 6 0 1.101645 0.763382 -1.890696 47 1 0 2.081691 2.545135 -1.190013 48 1 0 4.246231 -0.507833 -2.031422 49 1 0 2.579386 1.202041 -3.379678 50 1 0 0.415789 1.262638 -2.570729 51 1 0 2.876939 -0.888886 -0.083222 52 8 0 2.315606 1.088648 0.235091 53 8 0 4.490414 0.295544 0.489577 54 8 0 4.357549 1.563290 -1.848736 55 1 0 5.204428 1.464732 -1.367925 56 8 0 2.243234 -0.745621 -3.432530 57 1 0 2.117720 -1.510909 -2.838609 58 6 0 0.292315 2.401448 -0.133954 59 8 0 0.070822 2.597487 1.176135 60 8 0 -0.512646 2.858322 -0.958158 61 6 0 0.884681 2.113256 2.277533 62 1 0 1.896872 2.499364 2.193113 63 1 0 0.411005 2.508451 3.174704 64 1 0 0.900582 1.024952 2.318561 65 6 0 6.151587 -1.449765 0.938074 66 6 0 7.623601 0.236230 1.800147 67 6 0 6.448297 0.968366 2.469109 68 6 0 5.276477 0.007938 2.729907 69 6 0 4.903382 -0.708984 1.427061 70 1 0 6.456008 -2.157325 1.722640 71 1 0 6.115687 1.766748 1.803701 72 1 0 5.570393 -0.736753 3.474996 73 1 0 4.096666 -1.420686 1.605162 74 1 0 8.325927 0.944020 1.354748 75 8 0 7.217792 -0.551107 0.671584 76 8 0 8.204748 -0.556806 2.812348 77 1 0 9.109653 -0.797692 2.537930 78 8 0 6.885729 1.650587 3.626614 79 1 0 7.156935 0.984392 4.289781 80 8 0 4.157009 0.645929 3.309298 81 1 0 3.910127 1.374394 2.711159 82 6 0 5.895584 -2.272820 -0.309944 83 8 0 7.040935 -2.722890 -0.829464 84 8 0 4.783771 -2.528607 -0.735665 85 6 0 6.911926 -3.545082 -2.000738 86 1 0 6.338059 -4.449103 -1.779664 87 1 0 6.422290 -2.995915 -2.809479 88 1 0 7.929941 -3.807814 -2.289622 89 6 0 -5.357742 0.569819 -4.502778 90 1 0 -4.888431 0.907497 -5.429056 91 1 0 -6.315359 0.095971 -4.720039 92 1 0 -5.518091 1.430635 -3.845978 93 19 0 -2.790806 3.371221 -0.991449 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0862325 0.0264460 0.0242008 Leave Link 202 at Thu Oct 23 02:27:29 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8779.2147774494 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 02:27:29 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= 883 RedAO= T EigKep= 1.06D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 748 767 767 767 767 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 02:27:32 2014, MaxMem= 1048576000 cpu: 22.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:27:32 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= 0.044143 0.158881 0.032769 Rot= 0.999928 -0.009971 0.001343 0.006547 Ang= -1.38 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.82052480660 Leave Link 401 at Thu Oct 23 02:27:51 2014, MaxMem= 1048576000 cpu: 144.7 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.35958809772 DIIS: error= 7.95D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.35958809772 IErMin= 1 ErrMin= 7.95D-03 ErrMax= 7.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-01 BMatP= 3.75D-01 IDIUse=3 WtCom= 9.20D-01 WtEn= 7.95D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.032 Goal= None Shift= 0.000 GapD= 1.032 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.17D-03 MaxDP=5.00D-02 OVMax= 7.14D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.16D-03 CP: 9.92D-01 E= -3495.98627464947 Delta-E= -0.626686551746 Rises=F Damp=F DIIS: error= 2.12D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3495.98627464947 IErMin= 2 ErrMin= 2.12D-03 ErrMax= 2.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-02 BMatP= 3.75D-01 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.12D-02 Coeff-Com: 0.151D-02 0.998D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.148D-02 0.999D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=3.62D-04 MaxDP=2.92D-02 DE=-6.27D-01 OVMax= 3.87D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 3.61D-04 CP: 9.91D-01 1.01D+00 E= -3495.97292532531 Delta-E= 0.013349324161 Rises=F Damp=F DIIS: error= 3.07D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3495.98627464947 IErMin= 2 ErrMin= 2.12D-03 ErrMax= 3.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-02 BMatP= 1.70D-02 IDIUse=3 WtCom= 1.53D-01 WtEn= 8.47D-01 Coeff-Com: -0.436D-01 0.636D+00 0.408D+00 Coeff-En: 0.000D+00 0.642D+00 0.358D+00 Coeff: -0.667D-02 0.641D+00 0.366D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=2.03D-04 MaxDP=1.92D-02 DE= 1.33D-02 OVMax= 3.52D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 6.06D-05 CP: 9.91D-01 1.05D+00 4.80D-01 E= -3496.00250267925 Delta-E= -0.029577353936 Rises=F Damp=F DIIS: error= 2.73D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.00250267925 IErMin= 4 ErrMin= 2.73D-04 ErrMax= 2.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-04 BMatP= 1.70D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: -0.192D-01 0.230D+00 0.139D+00 0.650D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.192D-01 0.229D+00 0.139D+00 0.651D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=3.48D-05 MaxDP=3.88D-03 DE=-2.96D-02 OVMax= 1.05D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 2.93D-05 CP: 9.91D-01 1.06D+00 4.66D-01 7.45D-01 E= -3496.00266573350 Delta-E= -0.000163054257 Rises=F Damp=F DIIS: error= 2.34D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.00266573350 IErMin= 5 ErrMin= 2.34D-04 ErrMax= 2.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-04 BMatP= 3.30D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.34D-03 Coeff-Com: -0.570D-02 0.532D-01 0.282D-01 0.424D+00 0.500D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.340D+00 0.660D+00 Coeff: -0.568D-02 0.530D-01 0.282D-01 0.424D+00 0.500D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=1.62D-05 MaxDP=2.05D-03 DE=-1.63D-04 OVMax= 6.35D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 9.54D-06 CP: 9.91D-01 1.06D+00 4.64D-01 8.67D-01 6.35D-01 E= -3496.00281519413 Delta-E= -0.000149460631 Rises=F Damp=F DIIS: error= 5.59D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.00281519413 IErMin= 6 ErrMin= 5.59D-05 ErrMax= 5.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 1.79D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.838D-03 0.888D-03-0.150D-02 0.160D+00 0.281D+00 0.561D+00 Coeff: -0.838D-03 0.888D-03-0.150D-02 0.160D+00 0.281D+00 0.561D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=4.93D-06 MaxDP=3.35D-04 DE=-1.49D-04 OVMax= 9.45D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.92D-06 CP: 9.91D-01 1.06D+00 4.68D-01 8.79D-01 6.82D-01 CP: 6.45D-01 E= -3496.00282640857 Delta-E= -0.000011214441 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.00282640857 IErMin= 7 ErrMin= 1.84D-05 ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 1.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-03-0.502D-02-0.367D-02 0.412D-01 0.970D-01 0.294D+00 Coeff-Com: 0.577D+00 Coeff: 0.122D-03-0.502D-02-0.367D-02 0.412D-01 0.970D-01 0.294D+00 Coeff: 0.577D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=1.42D-04 DE=-1.12D-05 OVMax= 2.37D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.16D-06 CP: 9.91D-01 1.06D+00 4.68D-01 8.81D-01 6.91D-01 CP: 6.87D-01 7.27D-01 E= -3496.00282719418 Delta-E= -0.000000785603 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.00282719418 IErMin= 8 ErrMin= 1.20D-05 ErrMax= 1.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-07 BMatP= 1.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-03-0.340D-02-0.222D-02 0.676D-02 0.276D-01 0.120D+00 Coeff-Com: 0.373D+00 0.478D+00 Coeff: 0.181D-03-0.340D-02-0.222D-02 0.676D-02 0.276D-01 0.120D+00 Coeff: 0.373D+00 0.478D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=6.49D-07 MaxDP=8.40D-05 DE=-7.86D-07 OVMax= 1.24D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.41D-07 CP: 9.91D-01 1.06D+00 4.68D-01 8.82D-01 6.93D-01 CP: 7.04D-01 7.73D-01 6.56D-01 E= -3496.00282740757 Delta-E= -0.000000213395 Rises=F Damp=F DIIS: error= 3.92D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.00282740757 IErMin= 9 ErrMin= 3.92D-06 ErrMax= 3.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-08 BMatP= 2.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.909D-04-0.129D-02-0.783D-03-0.244D-02 0.161D-02 0.271D-01 Coeff-Com: 0.135D+00 0.286D+00 0.555D+00 Coeff: 0.909D-04-0.129D-02-0.783D-03-0.244D-02 0.161D-02 0.271D-01 Coeff: 0.135D+00 0.286D+00 0.555D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=2.29D-07 MaxDP=3.42D-05 DE=-2.13D-07 OVMax= 4.08D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.74D-07 CP: 9.91D-01 1.06D+00 4.68D-01 8.83D-01 6.94D-01 CP: 7.06D-01 7.98D-01 7.13D-01 7.64D-01 E= -3496.00282743131 Delta-E= -0.000000023738 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.00282743131 IErMin=10 ErrMin= 1.43D-06 ErrMax= 1.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-09 BMatP= 3.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-04-0.120D-03-0.477D-04-0.254D-02-0.379D-02-0.570D-02 Coeff-Com: 0.113D-01 0.799D-01 0.318D+00 0.603D+00 Coeff: 0.194D-04-0.120D-03-0.477D-04-0.254D-02-0.379D-02-0.570D-02 Coeff: 0.113D-01 0.799D-01 0.318D+00 0.603D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=9.12D-08 MaxDP=1.43D-05 DE=-2.37D-08 OVMax= 1.56D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.32D-08 CP: 9.91D-01 1.06D+00 4.68D-01 8.83D-01 6.94D-01 CP: 7.07D-01 8.06D-01 7.35D-01 8.36D-01 7.58D-01 E= -3496.00282743451 Delta-E= -0.000000003201 Rises=F Damp=F DIIS: error= 4.61D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.00282743451 IErMin=11 ErrMin= 4.61D-07 ErrMax= 4.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-10 BMatP= 4.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.460D-06 0.984D-04 0.729D-04-0.112D-02-0.231D-02-0.657D-02 Coeff-Com: -0.110D-01 0.901D-02 0.108D+00 0.346D+00 0.557D+00 Coeff: -0.460D-06 0.984D-04 0.729D-04-0.112D-02-0.231D-02-0.657D-02 Coeff: -0.110D-01 0.901D-02 0.108D+00 0.346D+00 0.557D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=3.41D-08 MaxDP=3.50D-06 DE=-3.20D-09 OVMax= 4.50D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.11D-08 CP: 9.91D-01 1.06D+00 4.68D-01 8.83D-01 6.94D-01 CP: 7.07D-01 8.06D-01 7.42D-01 8.60D-01 8.15D-01 CP: 6.77D-01 E= -3496.00282743471 Delta-E= -0.000000000202 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.00282743471 IErMin=12 ErrMin= 2.07D-07 ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-11 BMatP= 6.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-05 0.760D-04 0.512D-04-0.404D-03-0.100D-02-0.345D-02 Coeff-Com: -0.817D-02-0.327D-02 0.311D-01 0.148D+00 0.340D+00 0.497D+00 Coeff: -0.253D-05 0.760D-04 0.512D-04-0.404D-03-0.100D-02-0.345D-02 Coeff: -0.817D-02-0.327D-02 0.311D-01 0.148D+00 0.340D+00 0.497D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=1.32D-06 DE=-2.02D-10 OVMax= 1.90D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 8.40D-09 CP: 9.91D-01 1.06D+00 4.68D-01 8.83D-01 6.94D-01 CP: 7.07D-01 8.07D-01 7.43D-01 8.64D-01 8.26D-01 CP: 7.24D-01 6.47D-01 E= -3496.00282743470 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 9.68D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -3496.00282743471 IErMin=13 ErrMin= 9.68D-08 ErrMax= 9.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 9.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-05 0.328D-04 0.209D-04-0.811D-04-0.273D-03-0.115D-02 Coeff-Com: -0.351D-02-0.357D-02 0.176D-02 0.380D-01 0.128D+00 0.325D+00 Coeff-Com: 0.516D+00 Coeff: -0.152D-05 0.328D-04 0.209D-04-0.811D-04-0.273D-03-0.115D-02 Coeff: -0.351D-02-0.357D-02 0.176D-02 0.380D-01 0.128D+00 0.325D+00 Coeff: 0.516D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=4.64D-09 MaxDP=4.24D-07 DE= 1.09D-11 OVMax= 6.86D-07 SCF Done: E(RB3LYP) = -3496.00282743 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0076 KE= 3.469684238127D+03 PE=-2.573185787034D+04 EE= 9.986956027325D+03 Leave Link 502 at Thu Oct 23 02:33:20 2014, MaxMem= 1048576000 cpu: 2629.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 02:33:21 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 Thu Oct 23 02:33:21 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 02:34:32 2014, MaxMem= 1048576000 cpu: 569.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.88155187D+00 1.76859729D+00-2.03307687D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001813563 -0.006024872 -0.007033250 2 6 0.004075682 0.015820742 -0.009474326 3 6 -0.000580210 0.006038962 0.000252767 4 6 0.002440477 -0.008073283 0.003965175 5 6 -0.005760523 -0.001361384 -0.004029284 6 1 -0.000777164 -0.001872610 -0.002267031 7 1 -0.000505023 0.001476004 -0.002332994 8 1 -0.000754417 0.001403516 0.001238005 9 1 -0.000936989 -0.006244742 0.005364255 10 8 0.004851748 -0.002233458 -0.014606872 11 8 0.004621146 -0.000255934 0.010678047 12 8 -0.004313352 0.000193407 -0.000110182 13 1 0.004630971 -0.001728665 0.005134295 14 8 0.003875928 -0.004355282 0.000035029 15 1 -0.004476118 0.005092851 -0.002194140 16 6 -0.000233861 0.001127561 0.002566846 17 8 0.007014453 -0.007829184 0.005234253 18 8 -0.006129271 0.014730892 -0.007062661 19 6 -0.000957462 -0.004130209 0.000017762 20 1 0.002397171 -0.000542018 0.001790263 21 1 0.002415482 -0.001014542 -0.000340313 22 1 0.001985392 -0.000780295 0.001212180 23 6 0.011065539 -0.001357994 0.006847119 24 6 0.012540458 -0.012367441 -0.009264108 25 6 0.000943116 -0.003323677 0.000679250 26 6 -0.006677298 0.005306952 0.006893471 27 6 -0.002204048 -0.000662988 0.011287431 28 1 -0.005668466 -0.002899445 0.000174812 29 1 -0.003508799 0.001548727 0.001600769 30 1 0.003279256 0.001567074 -0.003568463 31 1 -0.000907950 -0.001790896 0.000608062 32 1 -0.002592435 0.007208983 -0.000871448 33 8 0.001366874 0.010013043 -0.003062188 34 8 -0.008630317 0.006991507 0.009226132 35 8 0.001745548 -0.005688980 -0.003628194 36 1 -0.004029234 0.002709887 0.005798546 37 8 0.003164456 -0.003806084 0.001996999 38 1 -0.003882203 0.004339808 -0.004482821 39 6 -0.003083856 0.001899083 -0.003086173 40 8 0.003960083 0.002274413 -0.001137598 41 8 -0.003893109 0.002359259 0.006114339 42 6 0.010123983 -0.008952878 0.010221516 43 6 0.004329138 0.011454125 -0.000123778 44 6 -0.001915995 0.002389878 -0.001464339 45 6 -0.000016264 -0.010028014 -0.005866893 46 6 0.002906454 -0.002014730 -0.003943727 47 1 -0.001477575 0.000877915 -0.004542815 48 1 0.001049785 -0.001626665 -0.002244576 49 1 0.004008406 0.005182240 0.001576589 50 1 -0.004522975 -0.001033953 -0.000819589 51 1 -0.000762899 -0.001638292 0.002511924 52 8 0.005100757 -0.009178373 -0.000042306 53 8 -0.012386191 -0.001834013 -0.003166720 54 8 0.003953780 0.001638040 -0.000681434 55 1 -0.007959732 -0.000234195 -0.000359715 56 8 0.002178602 -0.005097399 0.002100767 57 1 -0.001401140 0.007310134 -0.002236647 58 6 -0.003335745 0.004520713 0.003951167 59 8 -0.004344764 -0.002242376 -0.022395560 60 8 0.016208066 -0.003550599 0.019895404 61 6 0.003658596 -0.001367817 0.004263107 62 1 0.000749002 0.000442976 -0.000784182 63 1 -0.002921666 0.001796430 -0.001272021 64 1 -0.000337270 0.000523231 -0.002711121 65 6 -0.000322934 0.001738588 0.000269032 66 6 -0.003034841 -0.009133186 -0.003224822 67 6 0.003385263 0.004968381 0.006222861 68 6 -0.005361763 0.001518665 0.002428407 69 6 0.003518348 -0.000635448 0.003228839 70 1 -0.000259509 -0.001230386 0.001706733 71 1 -0.002105203 -0.000930279 -0.004170861 72 1 0.002904957 -0.002424361 -0.000774954 73 1 -0.002756313 -0.000937033 0.000817035 74 1 0.002943692 0.001158817 0.003574474 75 8 0.001393357 0.007313103 0.002464887 76 8 0.005782333 0.000101574 -0.004546729 77 1 -0.005494231 -0.000097151 0.001174354 78 8 -0.000806734 -0.002960057 0.005317999 79 1 0.000107278 0.003236196 -0.006677040 80 8 -0.003101326 0.006279781 -0.002556871 81 1 0.000979756 -0.002408976 0.000721189 82 6 0.001491905 -0.002046738 -0.000543561 83 8 -0.004036521 0.000199450 -0.001074178 84 8 0.002578696 -0.001603558 -0.001692042 85 6 0.001703698 -0.003409976 -0.004390630 86 1 -0.000437243 0.000712086 0.000671967 87 1 -0.000329551 0.000423652 0.000838159 88 1 -0.000085358 0.000509986 0.000679468 89 6 -0.002919720 0.002705205 -0.001444171 90 1 0.001157797 -0.000483219 -0.000154803 91 1 0.000575441 -0.001134842 -0.000305139 92 1 0.001929147 -0.001390342 0.001388160 93 19 -0.019970011 -0.001134994 -0.001976577 ------------------------------------------------------------------- Cartesian Forces: Max 0.022395560 RMS 0.004981587 Leave Link 716 at Thu Oct 23 02:34:33 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 0.061087499 RMS 0.005474972 Search for a local minimum. Step number 3 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .54750D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -8.11D-03 DEPred=-9.25D-02 R= 8.77D-02 Trust test= 8.77D-02 RLast= 6.82D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Linear search step of 0.290 exceeds DXMaxT= 0.252 but not scaled. Quartic linear search produced a step of -0.52168. Iteration 1 RMS(Cart)= 0.25782956 RMS(Int)= 0.00470688 Iteration 2 RMS(Cart)= 0.03970754 RMS(Int)= 0.00014937 Iteration 3 RMS(Cart)= 0.00027258 RMS(Int)= 0.00012946 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012946 ITry= 1 IFail=0 DXMaxC= 1.42D+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 2.51851 0.00809 0.00594 0.00000 0.00599 2.52450 R2 2.59374 -0.00508 0.00243 0.00000 0.00245 2.59619 R3 2.83307 0.00612 0.00067 0.00000 0.00067 2.83375 R4 2.89954 -0.00198 0.01064 0.00000 0.01061 2.91015 R5 2.03949 0.00767 0.03422 0.00000 0.03422 2.07371 R6 2.76165 -0.01621 -0.02599 0.00000 -0.02602 2.73563 R7 2.71270 -0.02372 -0.01802 0.00000 -0.01802 2.69469 R8 2.93295 -0.00471 0.00685 0.00000 0.00681 2.93976 R9 2.06497 0.00292 0.01627 0.00000 0.01627 2.08124 R10 2.71218 -0.00405 -0.01353 0.00000 -0.01353 2.69865 R11 2.83670 -0.00036 0.00140 0.00000 0.00143 2.83813 R12 2.06554 0.00170 0.01514 0.00000 0.01514 2.08069 R13 2.70067 -0.00139 -0.01789 0.00000 -0.01789 2.68278 R14 2.04414 0.00192 0.00995 0.00000 0.00995 2.05409 R15 2.75111 -0.01163 -0.01831 0.00000 -0.01831 2.73279 R16 1.84455 -0.00670 -0.01924 0.00000 -0.01924 1.82531 R17 1.84713 -0.00642 -0.01882 0.00000 -0.01882 1.82831 R18 2.61216 -0.01769 -0.00544 0.00000 -0.00544 2.60672 R19 2.28626 -0.01320 -0.00086 0.00000 -0.00086 2.28540 R20 2.73094 -0.00831 -0.02266 0.00000 -0.02266 2.70828 R21 2.06654 -0.00056 0.00124 0.00000 0.00124 2.06777 R22 2.06587 0.00004 0.00427 0.00000 0.00427 2.07014 R23 2.06989 -0.00075 0.00029 0.00000 0.00029 2.07018 R24 2.91716 -0.00486 0.00592 0.00000 0.00603 2.92319 R25 2.06606 0.00183 0.01554 0.00000 0.01554 2.08160 R26 2.69108 -0.00818 -0.00627 0.00000 -0.00613 2.68494 R27 2.88184 0.00545 0.00799 0.00000 0.00799 2.88983 R28 2.90789 0.00603 0.01382 0.00000 0.01378 2.92166 R29 2.05104 0.00679 0.02139 0.00000 0.02139 2.07243 R30 2.71655 -0.00746 -0.01399 0.00000 -0.01400 2.70255 R31 2.66024 -0.01786 -0.00646 0.00000 -0.00646 2.65378 R32 2.94614 -0.00601 0.00515 0.00000 0.00504 2.95118 R33 2.06131 0.00244 0.01659 0.00000 0.01659 2.07789 R34 2.67701 0.00012 -0.01197 0.00000 -0.01197 2.66505 R35 2.92274 -0.00859 0.01055 0.00000 0.01048 2.93322 R36 2.07401 0.00194 0.01507 0.00000 0.01507 2.08908 R37 2.69253 -0.00183 -0.00767 0.00000 -0.00767 2.68486 R38 2.06435 0.00153 0.01665 0.00000 0.01665 2.08100 R39 2.71016 -0.01165 -0.00575 0.00000 -0.00575 2.70441 R40 1.84957 -0.00720 -0.01931 0.00000 -0.01931 1.83026 R41 1.85089 -0.00724 -0.02025 0.00000 -0.02025 1.83064 R42 2.54456 -0.00456 0.01138 0.00000 0.01138 2.55594 R43 2.29096 -0.00084 0.00319 0.00000 0.00319 2.29414 R44 2.71283 -0.00040 -0.01545 0.00000 -0.01545 2.69738 R45 2.92452 -0.00947 -0.00176 0.00000 -0.00165 2.92286 R46 2.07956 0.00172 0.01478 0.00000 0.01478 2.09435 R47 2.68770 -0.00642 -0.00217 0.00000 -0.00216 2.68554 R48 2.86392 0.00735 0.00866 0.00000 0.00866 2.87258 R49 2.89663 0.00410 0.01885 0.00000 0.01884 2.91547 R50 2.05835 0.00215 0.02057 0.00000 0.02057 2.07892 R51 2.75804 -0.01085 -0.02204 0.00000 -0.02208 2.73596 R52 2.68514 -0.01322 -0.00941 0.00000 -0.00941 2.67573 R53 2.92940 -0.00279 0.00871 0.00000 0.00865 2.93804 R54 2.06205 0.00250 0.01909 0.00000 0.01909 2.08115 R55 2.68601 -0.00071 -0.00683 0.00000 -0.00683 2.67918 R56 2.91752 0.00314 0.01173 0.00000 0.01172 2.92925 R57 2.05703 0.00331 0.01995 0.00000 0.01995 2.07698 R58 2.67434 -0.00183 -0.01157 0.00000 -0.01157 2.66276 R59 2.05459 0.00289 0.02227 0.00000 0.02227 2.07687 R60 2.71128 -0.00034 -0.00381 0.00000 -0.00381 2.70747 R61 1.84971 -0.00704 -0.02065 0.00000 -0.02065 1.82906 R62 1.84591 -0.00691 -0.01811 0.00000 -0.01811 1.82780 R63 2.53803 -0.02194 0.00245 0.00000 0.00245 2.54048 R64 2.34205 -0.01900 -0.00080 0.00000 -0.00159 2.34046 R65 6.31898 0.01049 -0.01084 0.00000 -0.00984 6.30913 R66 2.74494 -0.00021 -0.02852 0.00000 -0.02852 2.71642 R67 4.41330 0.00838 -0.08161 0.00000 -0.08264 4.33067 R68 2.05341 0.00092 0.00833 0.00000 0.00833 2.06174 R69 2.05752 0.00087 0.00443 0.00000 0.00443 2.06195 R70 2.05828 -0.00063 0.00414 0.00000 0.00414 2.06241 R71 2.89436 0.00220 0.01398 0.00000 0.01396 2.90832 R72 2.07772 0.00194 0.01447 0.00000 0.01447 2.09219 R73 2.68274 0.00264 0.00412 0.00000 0.00412 2.68687 R74 2.86623 0.00721 0.00857 0.00000 0.00857 2.87480 R75 2.90605 0.00334 0.01613 0.00000 0.01615 2.92219 R76 2.06371 0.00119 0.01509 0.00000 0.01509 2.07880 R77 2.71110 -0.00343 -0.01478 0.00000 -0.01475 2.69636 R78 2.66658 -0.00231 -0.00887 0.00000 -0.00887 2.65772 R79 2.90526 0.00129 0.01186 0.00000 0.01186 2.91713 R80 2.06215 0.00251 0.01651 0.00000 0.01651 2.07866 R81 2.67020 -0.00120 -0.00921 0.00000 -0.00921 2.66099 R82 2.89726 -0.00019 0.01785 0.00000 0.01782 2.91507 R83 2.06673 0.00190 0.01534 0.00000 0.01534 2.08208 R84 2.66976 0.00268 -0.01026 0.00000 -0.01026 2.65950 R85 2.06061 0.00278 0.01889 0.00000 0.01889 2.07950 R86 1.84399 -0.00540 -0.01891 0.00000 -0.01891 1.82508 R87 1.84880 -0.00670 -0.01902 0.00000 -0.01902 1.82979 R88 1.84128 -0.00249 -0.01351 0.00000 -0.01351 1.82777 R89 2.52425 -0.00093 0.01481 0.00000 0.01481 2.53905 R90 2.30112 -0.00143 0.00047 0.00000 0.00047 2.30159 R91 2.71525 0.00273 -0.01560 0.00000 -0.01560 2.69964 R92 2.06616 -0.00022 0.00122 0.00000 0.00122 2.06739 R93 2.06611 -0.00026 0.00122 0.00000 0.00122 2.06734 R94 2.06044 -0.00038 0.00190 0.00000 0.00190 2.06234 R95 2.06341 0.00048 0.00249 0.00000 0.00249 2.06590 R96 2.06038 0.00005 0.00199 0.00000 0.00199 2.06237 R97 2.06845 -0.00054 0.00172 0.00000 0.00172 2.07017 A1 2.17544 0.00160 0.00426 0.00000 0.00433 2.17977 A2 2.20211 0.00320 -0.00583 0.00000 -0.00586 2.19625 A3 1.90529 -0.00481 0.00165 0.00000 0.00162 1.90691 A4 1.95817 -0.00363 0.00422 0.00000 0.00457 1.96274 A5 1.94149 0.00680 0.02391 0.00000 0.02392 1.96541 A6 1.92978 0.00796 0.01357 0.00000 0.01354 1.94331 A7 1.88711 0.00081 0.00107 0.00000 0.00122 1.88833 A8 1.90975 0.00044 0.01816 0.00000 0.01850 1.92825 A9 1.83287 -0.01311 -0.06702 0.00000 -0.06709 1.76578 A10 1.93883 -0.00099 -0.01327 0.00000 -0.01334 1.92548 A11 1.88016 0.00049 0.00429 0.00000 0.00425 1.88440 A12 1.87817 0.00109 0.00569 0.00000 0.00581 1.88398 A13 1.89073 -0.00017 0.01522 0.00000 0.01524 1.90597 A14 1.93356 -0.00083 -0.00589 0.00000 -0.00590 1.92767 A15 1.94211 0.00044 -0.00622 0.00000 -0.00624 1.93587 A16 1.92270 -0.00399 -0.00688 0.00000 -0.00691 1.91578 A17 1.88881 -0.00118 0.00993 0.00000 0.00995 1.89876 A18 1.95017 0.00185 0.00280 0.00000 0.00280 1.95297 A19 1.91020 0.00160 0.00236 0.00000 0.00233 1.91253 A20 1.97952 0.00182 0.00209 0.00000 0.00212 1.98164 A21 1.80694 0.00009 -0.00966 0.00000 -0.00966 1.79728 A22 2.10105 -0.00136 0.00521 0.00000 0.00529 2.10634 A23 2.10465 0.00013 0.00424 0.00000 0.00420 2.10885 A24 2.07702 0.00125 -0.00955 0.00000 -0.00959 2.06743 A25 2.10294 -0.00427 -0.01807 0.00000 -0.01808 2.08486 A26 2.10786 0.00170 -0.00554 0.00000 -0.00554 2.10232 A27 1.88944 -0.00419 -0.01314 0.00000 -0.01314 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-0.00310 -0.01267 0.00000 -0.01255 2.87601 D186 1.03523 0.00057 0.00005 0.00000 0.00000 1.03523 D187 3.10014 0.00096 -0.00162 0.00000 -0.00155 3.09859 D188 -1.10710 0.00075 -0.01003 0.00000 -0.01004 -1.11715 D189 3.07901 -0.00078 0.00017 0.00000 0.00017 3.07918 D190 1.03244 0.00098 -0.00190 0.00000 -0.00189 1.03055 D191 -1.06090 -0.00017 -0.00027 0.00000 -0.00026 -1.06116 D192 0.97954 0.00020 -0.00046 0.00000 -0.00046 0.97908 D193 -1.06704 0.00195 -0.00252 0.00000 -0.00252 -1.06955 D194 3.12281 0.00080 -0.00089 0.00000 -0.00089 3.12192 D195 -1.15385 -0.00090 0.00165 0.00000 0.00166 -1.15220 D196 3.08276 0.00085 -0.00041 0.00000 -0.00040 3.08236 D197 0.98942 -0.00029 0.00122 0.00000 0.00123 0.99065 D198 1.02959 -0.00011 -0.00232 0.00000 -0.00228 1.02731 D199 -1.05472 0.00137 -0.00157 0.00000 -0.00155 -1.05627 D200 -3.07658 0.00212 0.00184 0.00000 0.00187 -3.07472 D201 2.96366 -0.00036 0.00094 0.00000 0.00095 2.96461 D202 -0.22933 -0.00037 -0.00048 0.00000 -0.00048 -0.22980 D203 -1.25420 -0.00018 0.00205 0.00000 0.00206 -1.25214 D204 1.83600 -0.00019 0.00063 0.00000 0.00064 1.83664 D205 0.80064 -0.00005 0.00009 0.00000 0.00008 0.80072 D206 -2.39234 -0.00007 -0.00133 0.00000 -0.00135 -2.39369 D207 2.85409 0.00159 -0.00449 0.00000 -0.00445 2.84964 D208 0.76123 0.00269 -0.01424 0.00000 -0.01421 0.74702 D209 -1.21564 0.00128 -0.00439 0.00000 -0.00434 -1.21998 D210 0.85607 0.00094 -0.00560 0.00000 -0.00561 0.85046 D211 -1.23678 0.00204 -0.01534 0.00000 -0.01537 -1.25215 D212 3.06953 0.00063 -0.00550 0.00000 -0.00551 3.06403 D213 -1.28207 0.00083 0.01538 0.00000 0.01537 -1.26670 D214 2.90825 0.00194 0.00564 0.00000 0.00561 2.91387 D215 0.93139 0.00053 0.01548 0.00000 0.01547 0.94686 D216 -0.91247 -0.00247 0.00657 0.00000 0.00655 -0.90592 D217 -2.99957 -0.00156 0.00133 0.00000 0.00121 -2.99836 D218 1.16401 0.00067 0.01662 0.00000 0.01678 1.18079 D219 -2.80869 -0.00016 -0.00292 0.00000 -0.00275 -2.81144 D220 -0.68347 -0.00077 0.01830 0.00000 0.01830 -0.66517 D221 1.32605 -0.00169 -0.00730 0.00000 -0.00747 1.31858 D222 -0.93012 0.00165 0.00033 0.00000 0.00033 -0.92980 D223 1.15654 -0.00002 0.00672 0.00000 0.00671 1.16325 D224 -3.11145 0.00203 -0.00560 0.00000 -0.00560 -3.11704 D225 1.15507 0.00020 0.00618 0.00000 0.00618 1.16125 D226 -3.04145 -0.00146 0.01256 0.00000 0.01255 -3.02890 D227 -1.02625 0.00058 0.00025 0.00000 0.00025 -1.02600 D228 -3.11420 0.00123 -0.00532 0.00000 -0.00531 -3.11951 D229 -1.02754 -0.00043 0.00107 0.00000 0.00107 -1.02647 D230 0.98766 0.00161 -0.01124 0.00000 -0.01124 0.97643 D231 -1.16618 0.00177 -0.00375 0.00000 -0.00375 -1.16993 D232 1.02322 0.00122 -0.00564 0.00000 -0.00561 1.01761 D233 3.09059 0.00154 -0.00358 0.00000 -0.00361 3.08698 D234 -1.07495 -0.00195 0.00789 0.00000 0.00789 -1.06706 D235 1.01725 -0.00117 0.00668 0.00000 0.00669 1.02394 D236 3.10580 0.00024 0.00228 0.00000 0.00230 3.10810 D237 3.11495 -0.00035 -0.00253 0.00000 -0.00253 3.11242 D238 -1.07604 0.00043 -0.00374 0.00000 -0.00373 -1.07977 D239 1.01252 0.00184 -0.00813 0.00000 -0.00813 1.00439 D240 1.12168 -0.00280 0.01185 0.00000 0.01185 1.13352 D241 -3.06931 -0.00202 0.01064 0.00000 0.01065 -3.05866 D242 -0.98075 -0.00061 0.00624 0.00000 0.00625 -0.97450 D243 0.98111 0.00016 -0.00140 0.00000 -0.00140 0.97970 D244 -1.18076 0.00053 -0.00400 0.00000 -0.00399 -1.18476 D245 3.05483 0.00024 0.00017 0.00000 0.00017 3.05499 D246 3.11595 0.00001 0.00082 0.00000 0.00082 3.11678 D247 0.02663 -0.00024 0.00046 0.00000 0.00045 0.02708 D248 -1.07083 0.00050 -0.00643 0.00000 -0.00640 -1.07723 D249 1.04953 -0.00034 0.00594 0.00000 0.00592 1.05544 D250 3.13027 0.00004 -0.00005 0.00000 -0.00004 3.13023 Item Value Threshold Converged? Maximum Force 0.061087 0.000450 NO RMS Force 0.005475 0.000300 NO Maximum Displacement 1.418715 0.001800 NO RMS Displacement 0.292498 0.001200 NO Predicted change in Energy=-3.197758D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:34:33 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.893944 0.802023 1.870997 2 6 0 -4.711924 -0.869704 0.107141 3 6 0 -6.143657 -0.445272 -0.269085 4 6 0 -6.985345 -0.187312 1.013519 5 6 0 -6.224244 0.707816 1.948987 6 1 0 -6.601318 -1.265774 -0.843783 7 1 0 -7.930702 0.298234 0.725657 8 1 0 -6.783589 1.301822 2.667182 9 1 0 -4.670472 -1.886249 0.518374 10 8 0 -4.097504 0.029204 1.061134 11 8 0 -3.824831 -0.743688 -1.002168 12 8 0 -6.057716 0.742835 -1.056731 13 1 0 -6.896459 0.841989 -1.525421 14 8 0 -7.418980 -1.398130 1.614634 15 1 0 -6.672581 -1.816043 2.066628 16 6 0 -4.031667 1.734984 2.667693 17 8 0 -4.180185 3.097100 2.508394 18 8 0 -3.141091 1.348433 3.388845 19 6 0 -5.328942 3.718815 1.918666 20 1 0 -4.971464 4.657273 1.484131 21 1 0 -5.811774 3.105940 1.149697 22 1 0 -6.065635 3.949372 2.695990 23 6 0 -2.646488 -1.383857 -2.985295 24 6 0 -0.859367 -0.974772 -1.410458 25 6 0 -1.162814 -2.198550 -0.515672 26 6 0 -2.486424 -2.880761 -0.986360 27 6 0 -3.422876 -1.910824 -1.755507 28 1 0 -2.697541 -2.120292 -3.802876 29 1 0 -1.267411 -1.872280 0.529158 30 1 0 -2.242491 -3.708516 -1.677323 31 1 0 -4.324001 -2.443843 -2.096890 32 1 0 -1.383355 -0.089475 -1.030458 33 8 0 -1.248612 -1.284391 -2.751312 34 8 0 0.530841 -0.787225 -1.475766 35 8 0 -0.111921 -3.137431 -0.460696 36 1 0 0.182898 -3.331473 -1.362631 37 8 0 -3.208160 -3.414123 0.115096 38 1 0 -2.622092 -4.029016 0.580797 39 6 0 -3.221432 -0.072350 -3.521896 40 8 0 -4.533218 -0.217568 -3.817717 41 8 0 -2.602011 0.951392 -3.727049 42 6 0 1.321920 1.450016 -0.780574 43 6 0 3.210196 -0.015908 -0.315388 44 6 0 3.560998 0.255702 -1.793018 45 6 0 2.312939 0.242621 -2.720062 46 6 0 0.993599 0.483874 -1.942939 47 1 0 1.839346 2.330941 -1.210141 48 1 0 4.246367 -0.543514 -2.116087 49 1 0 2.416759 1.046239 -3.462640 50 1 0 0.257856 0.952096 -2.611757 51 1 0 2.879574 -1.055085 -0.170287 52 8 0 2.181247 0.868205 0.190332 53 8 0 4.354352 0.296899 0.457873 54 8 0 4.172122 1.526411 -1.940925 55 1 0 5.019481 1.498252 -1.474009 56 8 0 2.245485 -0.913794 -3.522336 57 1 0 2.192749 -1.688435 -2.945548 58 6 0 0.045380 1.995751 -0.161430 59 8 0 -0.248771 2.160342 1.139989 60 8 0 -0.829402 2.399272 -0.939797 61 6 0 0.566403 1.745489 2.248906 62 1 0 1.547126 2.222157 2.212724 63 1 0 0.015722 2.091283 3.125122 64 1 0 0.676200 0.660178 2.282984 65 6 0 6.165308 -1.283052 0.959263 66 6 0 7.422419 0.528494 1.899794 67 6 0 6.151175 1.134637 2.538350 68 6 0 5.070218 0.050766 2.737578 69 6 0 4.821391 -0.676242 1.399994 70 1 0 6.503908 -1.974977 1.754466 71 1 0 5.767352 1.923172 1.874391 72 1 0 5.402390 -0.681994 3.490347 73 1 0 4.077346 -1.476398 1.530682 74 1 0 8.073542 1.311535 1.483862 75 8 0 7.148786 -0.276909 0.754215 76 8 0 8.049752 -0.245304 2.892598 77 1 0 8.969744 -0.386527 2.634877 78 8 0 6.465562 1.834551 3.719080 79 1 0 6.767817 1.193879 4.379195 80 8 0 3.877109 0.554831 3.288061 81 1 0 3.571326 1.266563 2.708888 82 6 0 6.059832 -2.107867 -0.314645 83 8 0 7.267666 -2.443136 -0.798394 84 8 0 5.013724 -2.478127 -0.816603 85 6 0 7.287280 -3.247328 -1.978971 86 1 0 6.805776 -4.214307 -1.805842 87 1 0 6.793520 -2.738434 -2.812059 88 1 0 8.347767 -3.385858 -2.196236 89 6 0 -5.211070 0.908004 -4.375435 90 1 0 -4.726790 1.253340 -5.292694 91 1 0 -6.215860 0.542283 -4.593870 92 1 0 -5.266476 1.735265 -3.659432 93 19 0 -3.105225 2.641203 -1.057905 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0897750 0.0277291 0.0249782 Leave Link 202 at Thu Oct 23 02:34:33 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8922.9091124733 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 02:34:33 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.04D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 748 753 762 775 780 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 02:34:36 2014, MaxMem= 1048576000 cpu: 22.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:34:36 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= 0.019991 0.076105 0.017258 Rot= 0.999983 -0.004786 0.000584 0.003139 Ang= -0.66 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.023128 -0.083538 -0.013876 Rot= 0.999982 0.004937 -0.000738 -0.003402 Ang= 0.69 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.78D-01 Max alpha theta= 7.320 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 02:34:40 2014, MaxMem= 1048576000 cpu: 33.5 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.01310830749 DIIS: error= 6.68D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.01310830749 IErMin= 1 ErrMin= 6.68D-04 ErrMax= 6.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-03 BMatP= 2.79D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.68D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 121.504 Goal= None Shift= 0.000 RMSDP=1.32D-04 MaxDP=7.91D-03 OVMax= 1.02D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.32D-04 CP: 1.00D+00 E= -3496.01460321601 Delta-E= -0.001494908516 Rises=F Damp=F DIIS: error= 4.82D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.01460321601 IErMin= 2 ErrMin= 4.82D-04 ErrMax= 4.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-04 BMatP= 2.79D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.82D-03 Coeff-Com: 0.313D+00 0.687D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.311D+00 0.689D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=5.30D-05 MaxDP=5.70D-03 DE=-1.49D-03 OVMax= 6.54D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.96D-05 CP: 1.00D+00 8.61D-01 E= -3496.01467116130 Delta-E= -0.000067945299 Rises=F Damp=F DIIS: error= 5.05D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.01467116130 IErMin= 2 ErrMin= 4.82D-04 ErrMax= 5.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-04 BMatP= 9.82D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.05D-03 Coeff-Com: 0.630D-02 0.487D+00 0.507D+00 Coeff-En: 0.000D+00 0.481D+00 0.519D+00 Coeff: 0.627D-02 0.487D+00 0.507D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=2.82D-05 MaxDP=3.68D-03 DE=-6.79D-05 OVMax= 4.97D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.02D-05 CP: 1.00D+00 9.41D-01 5.15D-01 E= -3496.01530017244 Delta-E= -0.000629011140 Rises=F Damp=F DIIS: error= 1.76D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.01530017244 IErMin= 4 ErrMin= 1.76D-04 ErrMax= 1.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-05 BMatP= 8.96D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 Coeff-Com: -0.463D-02 0.299D+00 0.330D+00 0.375D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.463D-02 0.299D+00 0.330D+00 0.376D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=6.65D-06 MaxDP=1.02D-03 DE=-6.29D-04 OVMax= 1.93D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.41D-06 CP: 1.00D+00 9.41D-01 5.41D-01 4.54D-01 E= -3496.01533140488 Delta-E= -0.000031232441 Rises=F Damp=F DIIS: error= 3.62D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.01533140488 IErMin= 5 ErrMin= 3.62D-05 ErrMax= 3.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-06 BMatP= 4.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-02 0.108D+00 0.121D+00 0.209D+00 0.565D+00 Coeff: -0.279D-02 0.108D+00 0.121D+00 0.209D+00 0.565D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=1.88D-04 DE=-3.12D-05 OVMax= 4.57D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.94D-07 CP: 1.00D+00 9.43D-01 5.40D-01 4.80D-01 6.33D-01 E= -3496.01533267025 Delta-E= -0.000001265362 Rises=F Damp=F DIIS: error= 8.32D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.01533267025 IErMin= 6 ErrMin= 8.32D-06 ErrMax= 8.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-07 BMatP= 1.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-02 0.334D-01 0.374D-01 0.810D-01 0.309D+00 0.541D+00 Coeff: -0.114D-02 0.334D-01 0.374D-01 0.810D-01 0.309D+00 0.541D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=5.07D-07 MaxDP=5.18D-05 DE=-1.27D-06 OVMax= 9.79D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.50D-07 CP: 1.00D+00 9.43D-01 5.39D-01 4.88D-01 6.80D-01 CP: 6.81D-01 E= -3496.01533278417 Delta-E= -0.000000113925 Rises=F Damp=F DIIS: error= 2.86D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.01533278417 IErMin= 7 ErrMin= 2.86D-06 ErrMax= 2.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-08 BMatP= 1.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.342D-03 0.635D-02 0.699D-02 0.216D-01 0.116D+00 0.327D+00 Coeff-Com: 0.523D+00 Coeff: -0.342D-03 0.635D-02 0.699D-02 0.216D-01 0.116D+00 0.327D+00 Coeff: 0.523D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=1.98D-07 MaxDP=1.97D-05 DE=-1.14D-07 OVMax= 3.61D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 1.00D+00 9.43D-01 5.39D-01 4.89D-01 6.89D-01 CP: 7.32D-01 6.22D-01 E= -3496.01533280210 Delta-E= -0.000000017933 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.01533280210 IErMin= 8 ErrMin= 1.11D-06 ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-09 BMatP= 2.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-04-0.123D-02-0.146D-02 0.919D-03 0.270D-01 0.125D+00 Coeff-Com: 0.337D+00 0.514D+00 Coeff: -0.381D-04-0.123D-02-0.146D-02 0.919D-03 0.270D-01 0.125D+00 Coeff: 0.337D+00 0.514D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=7.37D-08 MaxDP=7.19D-06 DE=-1.79D-08 OVMax= 8.52D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.91D-08 CP: 1.00D+00 9.43D-01 5.39D-01 4.89D-01 6.91D-01 CP: 7.44D-01 6.83D-01 5.79D-01 E= -3496.01533280495 Delta-E= -0.000000002843 Rises=F Damp=F DIIS: error= 2.67D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.01533280495 IErMin= 9 ErrMin= 2.67D-07 ErrMax= 2.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-10 BMatP= 4.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.730D-05-0.120D-02-0.138D-02-0.138D-02 0.547D-02 0.410D-01 Coeff-Com: 0.144D+00 0.280D+00 0.533D+00 Coeff: 0.730D-05-0.120D-02-0.138D-02-0.138D-02 0.547D-02 0.410D-01 Coeff: 0.144D+00 0.280D+00 0.533D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=1.96D-06 DE=-2.84D-09 OVMax= 2.47D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.36D-08 CP: 1.00D+00 9.43D-01 5.39D-01 4.89D-01 6.91D-01 CP: 7.45D-01 6.90D-01 6.08D-01 7.04D-01 E= -3496.01533280505 Delta-E= -0.000000000098 Rises=F Damp=F DIIS: error= 9.26D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.01533280505 IErMin=10 ErrMin= 9.26D-08 ErrMax= 9.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-11 BMatP= 2.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.959D-05-0.578D-03-0.650D-03-0.979D-03-0.173D-03 0.762D-02 Coeff-Com: 0.407D-01 0.959D-01 0.305D+00 0.554D+00 Coeff: 0.959D-05-0.578D-03-0.650D-03-0.979D-03-0.173D-03 0.762D-02 Coeff: 0.407D-01 0.959D-01 0.305D+00 0.554D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=7.32D-09 MaxDP=6.13D-07 DE=-9.82D-11 OVMax= 1.11D-06 SCF Done: E(RB3LYP) = -3496.01533281 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0075 KE= 3.469828551791D+03 PE=-2.601796297018D+04 EE= 1.012920997311D+04 Leave Link 502 at Thu Oct 23 02:39:03 2014, MaxMem= 1048576000 cpu: 2093.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 02:39:04 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 Thu Oct 23 02:39:04 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 02:40:19 2014, MaxMem= 1048576000 cpu: 602.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-4.52167960D+00 8.74444704D-01-1.97295693D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000373185 -0.003881288 -0.000848108 2 6 0.009101947 0.005699778 -0.006289542 3 6 0.000452781 -0.000291755 0.003649913 4 6 -0.002764336 -0.005259387 -0.000255794 5 6 -0.005311505 0.001529086 -0.002107210 6 1 0.001277426 0.001921867 0.001968498 7 1 0.004869583 0.000907450 -0.002117533 8 1 0.002212525 0.000102444 -0.001086865 9 1 -0.002202847 0.004338026 -0.000875755 10 8 -0.003880399 0.004826797 -0.004954418 11 8 0.001745082 -0.005321269 0.005038467 12 8 0.004516651 0.003214646 0.001675862 13 1 -0.002938131 0.000964934 -0.000957457 14 8 -0.002586222 -0.004399542 -0.002059554 15 1 0.002252653 -0.000076970 0.003199673 16 6 0.012977937 0.011025541 0.013782967 17 8 -0.001539551 -0.013285562 -0.002748304 18 8 -0.006373368 -0.000700827 -0.008642703 19 6 -0.002808672 0.003408597 -0.001317230 20 1 -0.000640592 -0.000066138 0.001154462 21 1 0.002425810 -0.000695509 0.000483729 22 1 0.000608442 0.000075575 -0.000270249 23 6 0.009652636 -0.006416244 -0.001653440 24 6 0.013293030 -0.006567839 -0.004522423 25 6 0.000229853 0.001724146 0.002037157 26 6 -0.005489304 0.005981892 0.003064742 27 6 -0.003892664 -0.004995180 0.002596633 28 1 -0.006993351 0.001884644 0.003140390 29 1 -0.004784249 0.001499445 -0.004398603 30 1 0.002954295 0.005779991 -0.001026563 31 1 0.003592759 0.000641615 0.001976836 32 1 0.000524880 -0.001115650 -0.003632845 33 8 -0.006523395 0.005507634 -0.000851293 34 8 -0.006503493 0.004695399 0.012248062 35 8 0.000887058 -0.004001948 0.001545444 36 1 0.000533214 0.000297662 -0.003071244 37 8 -0.003374135 0.000394663 -0.001240229 38 1 0.001911517 -0.001848382 0.001292046 39 6 -0.011574474 0.006075970 -0.008817486 40 8 0.010933604 -0.007868479 0.004424332 41 8 0.000059276 0.000216623 0.009553967 42 6 0.008610770 -0.001919519 0.009216306 43 6 0.004280494 0.009635059 0.003980102 44 6 -0.002112352 -0.001001019 -0.002189367 45 6 0.001239970 -0.003582593 -0.007073500 46 6 0.001990616 0.004478266 -0.008803729 47 1 -0.005080396 -0.002122996 -0.002232654 48 1 -0.004339800 0.001604505 0.000434793 49 1 0.003276983 0.002024261 0.008141526 50 1 0.001274438 -0.004597342 0.003040811 51 1 0.003167978 0.003903147 0.001004470 52 8 -0.003795389 -0.005526315 -0.005746882 53 8 -0.004943472 -0.009661139 -0.004695834 54 8 -0.003418704 0.003161090 -0.002319975 55 1 0.001312471 -0.000052854 0.004748348 56 8 0.000484658 -0.002124780 -0.002732858 57 1 -0.002512008 -0.001285866 0.002737351 58 6 -0.019907957 0.014462948 0.007556550 59 8 0.006915002 -0.006183585 -0.021184180 60 8 0.031100151 -0.005449314 0.006080118 61 6 0.005027813 -0.001551064 0.011095352 62 1 -0.001303282 -0.000204464 -0.001087560 63 1 -0.000112593 -0.000578374 -0.000635303 64 1 0.000316278 0.001384483 -0.001739288 65 6 0.000715011 -0.001189051 0.001635302 66 6 0.000520418 -0.005747194 -0.005729553 67 6 0.001649294 0.004201562 0.001041805 68 6 -0.002512614 -0.002693474 0.001353565 69 6 0.005578119 -0.004240933 0.005407958 70 1 -0.001404311 0.001772647 -0.001857593 71 1 -0.000314256 -0.006786175 -0.002562561 72 1 0.003628642 0.000965443 -0.005317158 73 1 0.001749138 0.003411906 0.000294687 74 1 -0.000581430 -0.001005140 0.006563463 75 8 -0.004936442 0.005363579 -0.003807811 76 8 -0.002993438 0.005001565 0.005070709 77 1 0.003339445 -0.001983761 -0.001359332 78 8 -0.001375028 0.002394713 0.001705276 79 1 0.003069478 -0.002555041 0.000557813 80 8 -0.004667584 0.002870662 0.001924842 81 1 -0.000599719 0.002332536 -0.003756711 82 6 0.004897534 -0.007703818 -0.008711244 83 8 -0.005401638 0.007619302 0.009959374 84 8 -0.000270461 0.001928512 0.002830976 85 6 0.003341185 -0.003838215 -0.005304655 86 1 -0.000597108 0.000906559 0.000421179 87 1 -0.000482019 0.000087114 0.000990441 88 1 -0.001176271 -0.000821011 -0.001243232 89 6 -0.004514250 0.002555460 -0.003567379 90 1 0.000812402 -0.000601893 0.000720331 91 1 0.000211066 0.001664101 -0.000855423 92 1 0.001001354 -0.001149477 0.000339166 93 19 -0.026617274 -0.003495465 -0.003427160 ------------------------------------------------------------------- Cartesian Forces: Max 0.031100151 RMS 0.005366203 Leave Link 716 at Thu Oct 23 02:40:19 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 0.048332099 RMS 0.004353777 Search for a local minimum. Step number 4 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .43538D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00269 0.00293 0.00307 0.00361 0.00402 Eigenvalues --- 0.00487 0.00517 0.00537 0.00568 0.00700 Eigenvalues --- 0.00733 0.00746 0.00802 0.00833 0.00912 Eigenvalues --- 0.00998 0.01037 0.01189 0.01254 0.01309 Eigenvalues --- 0.01337 0.01358 0.01489 0.01498 0.01503 Eigenvalues --- 0.01510 0.01514 0.01539 0.01542 0.01555 Eigenvalues --- 0.01576 0.01586 0.01661 0.01663 0.01700 Eigenvalues --- 0.01708 0.01708 0.01713 0.01722 0.01746 Eigenvalues --- 0.01812 0.02078 0.02185 0.02261 0.02339 Eigenvalues --- 0.02448 0.02737 0.02870 0.03055 0.03155 Eigenvalues --- 0.03174 0.03483 0.04184 0.04206 0.04274 Eigenvalues --- 0.04297 0.04391 0.04485 0.04506 0.04563 Eigenvalues --- 0.04693 0.04712 0.04741 0.04829 0.04890 Eigenvalues --- 0.04950 0.04958 0.04986 0.05135 0.05164 Eigenvalues --- 0.05186 0.05400 0.05443 0.05449 0.05544 Eigenvalues --- 0.05693 0.06017 0.06208 0.06345 0.06376 Eigenvalues --- 0.06525 0.06549 0.06568 0.06588 0.06737 Eigenvalues --- 0.06850 0.06877 0.07022 0.07045 0.07277 Eigenvalues --- 0.07293 0.07357 0.07444 0.07742 0.07846 Eigenvalues --- 0.08231 0.08323 0.09429 0.09582 0.09637 Eigenvalues --- 0.09939 0.10010 0.10100 0.10118 0.10159 Eigenvalues --- 0.10532 0.10719 0.10805 0.10825 0.10895 Eigenvalues --- 0.10939 0.11083 0.11484 0.12329 0.12412 Eigenvalues --- 0.13679 0.14914 0.15260 0.15486 0.15661 Eigenvalues --- 0.15775 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16008 0.16170 0.16421 0.16725 0.17031 Eigenvalues --- 0.17293 0.17363 0.17662 0.17874 0.18237 Eigenvalues --- 0.18904 0.19281 0.19294 0.19564 0.19801 Eigenvalues --- 0.19942 0.20141 0.20351 0.20373 0.20833 Eigenvalues --- 0.21288 0.23459 0.24150 0.24628 0.24768 Eigenvalues --- 0.24950 0.24972 0.24976 0.24982 0.24995 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25205 0.25472 Eigenvalues --- 0.25685 0.26010 0.26239 0.26271 0.26352 Eigenvalues --- 0.26490 0.26656 0.26739 0.26798 0.27024 Eigenvalues --- 0.27612 0.28794 0.29444 0.29771 0.30484 Eigenvalues --- 0.31259 0.31352 0.31415 0.31487 0.31567 Eigenvalues --- 0.31578 0.31609 0.31685 0.31732 0.31835 Eigenvalues --- 0.31885 0.31906 0.31926 0.31974 0.32005 Eigenvalues --- 0.32019 0.32109 0.32136 0.32447 0.33683 Eigenvalues --- 0.33750 0.34034 0.34069 0.34161 0.34178 Eigenvalues --- 0.34197 0.34225 0.34229 0.34244 0.34264 Eigenvalues --- 0.34446 0.34461 0.39048 0.39855 0.40002 Eigenvalues --- 0.40497 0.40968 0.41224 0.41315 0.41390 Eigenvalues --- 0.41645 0.41939 0.42731 0.43270 0.43388 Eigenvalues --- 0.43457 0.43559 0.43802 0.43918 0.44407 Eigenvalues --- 0.44876 0.45144 0.45660 0.45752 0.45814 Eigenvalues --- 0.45847 0.45954 0.45991 0.47351 0.50759 Eigenvalues --- 0.52096 0.53345 0.54669 0.55505 0.56344 Eigenvalues --- 0.56663 0.57662 0.57678 0.57741 0.57823 Eigenvalues --- 0.58009 0.58142 0.58207 0.77167 0.95997 Eigenvalues --- 0.96441 0.97437 1.03732 RFO step: Lambda=-3.74832051D-02 EMin= 2.68813897D-03 Quartic linear search produced a step of -0.02230. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.857 Iteration 1 RMS(Cart)= 0.29742307 RMS(Int)= 0.00687528 Iteration 2 RMS(Cart)= 0.05517876 RMS(Int)= 0.00035860 Iteration 3 RMS(Cart)= 0.00065217 RMS(Int)= 0.00028690 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00028690 ITry= 1 IFail=0 DXMaxC= 1.74D+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 2.52450 0.00245 -0.00013 0.00729 0.00714 2.53165 R2 2.59619 -0.00409 -0.00005 -0.00247 -0.00253 2.59366 R3 2.83375 0.00383 -0.00001 0.01189 0.01187 2.84562 R4 2.91015 -0.00483 -0.00024 -0.01135 -0.01158 2.89856 R5 2.07371 -0.00443 -0.00076 0.00127 0.00050 2.07421 R6 2.73563 -0.00445 0.00058 -0.02082 -0.02023 2.71541 R7 2.69469 -0.01332 0.00040 -0.03075 -0.03035 2.66433 R8 2.93976 -0.00411 -0.00015 -0.01348 -0.01362 2.92614 R9 2.08124 -0.00299 -0.00036 -0.00301 -0.00337 2.07786 R10 2.69865 0.00318 0.00030 0.00243 0.00273 2.70138 R11 2.83813 0.00038 -0.00003 0.00187 0.00183 2.83996 R12 2.08069 -0.00323 -0.00034 -0.00373 -0.00407 2.07662 R13 2.68278 0.00440 0.00040 0.00226 0.00266 2.68544 R14 2.05409 -0.00180 -0.00022 -0.00145 -0.00168 2.05241 R15 2.73279 -0.00164 0.00041 -0.01344 -0.01303 2.71976 R16 1.82531 0.00312 0.00043 -0.00114 -0.00071 1.82461 R17 1.82831 0.00326 0.00042 -0.00080 -0.00038 1.82793 R18 2.60672 -0.00990 0.00012 -0.02371 -0.02358 2.58314 R19 2.28540 -0.00962 0.00002 -0.01030 -0.01028 2.27512 R20 2.70828 0.00149 0.00051 -0.00589 -0.00539 2.70289 R21 2.06777 -0.00072 -0.00003 -0.00213 -0.00215 2.06562 R22 2.07014 -0.00102 -0.00010 -0.00158 -0.00168 2.06846 R23 2.07018 -0.00059 -0.00001 -0.00135 -0.00136 2.06882 R24 2.92319 -0.00616 -0.00013 -0.00332 -0.00346 2.91972 R25 2.08160 -0.00327 -0.00035 -0.00377 -0.00412 2.07749 R26 2.68494 -0.00422 0.00014 -0.00527 -0.00504 2.67990 R27 2.88983 0.00131 -0.00018 0.00701 0.00684 2.89667 R28 2.92166 -0.00255 -0.00031 -0.00060 -0.00092 2.92074 R29 2.07243 -0.00241 -0.00048 -0.00302 -0.00350 2.06893 R30 2.70255 -0.00032 0.00031 -0.00293 -0.00250 2.70005 R31 2.65378 -0.01118 0.00014 -0.01759 -0.01745 2.63633 R32 2.95118 -0.00600 -0.00011 -0.01374 -0.01397 2.93721 R33 2.07789 -0.00328 -0.00037 -0.00333 -0.00370 2.07419 R34 2.66505 0.00346 0.00027 0.00257 0.00284 2.66789 R35 2.93322 -0.00868 -0.00023 -0.03353 -0.03381 2.89941 R36 2.08908 -0.00303 -0.00034 -0.00339 -0.00372 2.08535 R37 2.68486 0.00133 0.00017 0.00033 0.00050 2.68537 R38 2.08100 -0.00386 -0.00037 -0.00536 -0.00573 2.07527 R39 2.70441 -0.00696 0.00013 -0.00265 -0.00252 2.70189 R40 1.83026 0.00296 0.00043 -0.00146 -0.00103 1.82923 R41 1.83064 0.00295 0.00045 -0.00207 -0.00162 1.82903 R42 2.55594 -0.00785 -0.00025 -0.00885 -0.00910 2.54684 R43 2.29414 -0.00140 -0.00007 -0.00150 -0.00157 2.29258 R44 2.69738 0.00445 0.00034 0.00590 0.00625 2.70363 R45 2.92286 -0.00817 0.00004 0.00060 0.00066 2.92353 R46 2.09435 -0.00319 -0.00033 -0.00427 -0.00460 2.08975 R47 2.68554 -0.00564 0.00005 -0.01203 -0.01198 2.67357 R48 2.87258 0.00190 -0.00019 0.00642 0.00623 2.87881 R49 2.91547 -0.00120 -0.00042 -0.00532 -0.00575 2.90971 R50 2.07892 -0.00451 -0.00046 -0.00563 -0.00608 2.07283 R51 2.73596 -0.00253 0.00049 -0.02116 -0.02069 2.71527 R52 2.67573 -0.00763 0.00021 -0.02227 -0.02206 2.65367 R53 2.93804 -0.00227 -0.00019 -0.01035 -0.01055 2.92749 R54 2.08115 -0.00399 -0.00043 -0.00480 -0.00523 2.07592 R55 2.67918 0.00162 0.00015 0.00111 0.00127 2.68045 R56 2.92925 -0.00195 -0.00026 0.00267 0.00242 2.93166 R57 2.07698 -0.00371 -0.00044 -0.00356 -0.00400 2.07298 R58 2.66276 0.00289 0.00026 0.00234 0.00260 2.66536 R59 2.07687 -0.00466 -0.00050 -0.00612 -0.00662 2.07025 R60 2.70747 0.00032 0.00008 -0.00162 -0.00154 2.70593 R61 1.82906 0.00344 0.00046 -0.00124 -0.00078 1.82828 R62 1.82780 0.00280 0.00040 -0.00125 -0.00085 1.82695 R63 2.54048 -0.01636 -0.00005 -0.02959 -0.02964 2.51084 R64 2.34046 -0.01310 0.00004 -0.01544 -0.01342 2.32704 R65 6.30913 0.00708 0.00022 0.08189 0.07954 6.38868 R66 2.71642 0.00839 0.00064 0.00918 0.00981 2.72623 R67 4.33067 0.01882 0.00184 0.11877 0.12326 4.45393 R68 2.06174 -0.00122 -0.00019 0.00101 0.00082 2.06256 R69 2.06195 -0.00064 -0.00010 -0.00136 -0.00146 2.06049 R70 2.06241 -0.00140 -0.00009 -0.00196 -0.00205 2.06037 R71 2.90832 -0.00207 -0.00031 -0.00017 -0.00047 2.90785 R72 2.09219 -0.00287 -0.00032 -0.00303 -0.00335 2.08884 R73 2.68687 0.00052 -0.00009 0.00122 0.00112 2.68799 R74 2.87480 0.00186 -0.00019 0.00922 0.00902 2.88382 R75 2.92219 -0.00221 -0.00036 -0.00205 -0.00241 2.91978 R76 2.07880 -0.00354 -0.00034 -0.00467 -0.00501 2.07379 R77 2.69636 0.00237 0.00033 -0.00190 -0.00157 2.69479 R78 2.65772 0.00112 0.00020 -0.00096 -0.00077 2.65695 R79 2.91713 -0.00263 -0.00026 -0.00181 -0.00207 2.91506 R80 2.07866 -0.00321 -0.00037 -0.00319 -0.00356 2.07510 R81 2.66099 0.00220 0.00021 0.00129 0.00149 2.66248 R82 2.91507 -0.00481 -0.00040 -0.00750 -0.00790 2.90717 R83 2.08208 -0.00318 -0.00034 -0.00356 -0.00391 2.07817 R84 2.65950 0.00561 0.00023 0.00917 0.00940 2.66890 R85 2.07950 -0.00363 -0.00042 -0.00362 -0.00404 2.07546 R86 1.82508 0.00383 0.00042 0.00006 0.00048 1.82556 R87 1.82979 0.00303 0.00042 -0.00133 -0.00090 1.82889 R88 1.82777 0.00415 0.00030 0.00335 0.00365 1.83143 R89 2.53905 -0.00660 -0.00033 -0.00714 -0.00747 2.53158 R90 2.30159 -0.00152 -0.00001 -0.00156 -0.00157 2.30002 R91 2.69964 0.00633 0.00035 0.00834 0.00869 2.70833 R92 2.06739 -0.00047 -0.00003 -0.00082 -0.00085 2.06654 R93 2.06734 -0.00050 -0.00003 -0.00090 -0.00092 2.06641 R94 2.06234 -0.00079 -0.00004 -0.00147 -0.00151 2.06082 R95 2.06590 -0.00043 -0.00006 -0.00043 -0.00049 2.06541 R96 2.06237 -0.00058 -0.00004 -0.00093 -0.00097 2.06140 R97 2.07017 -0.00069 -0.00004 -0.00169 -0.00173 2.06844 A1 2.17977 -0.00070 -0.00010 -0.00071 -0.00091 2.17887 A2 2.19625 0.00514 0.00013 0.01047 0.01058 2.20683 A3 1.90691 -0.00445 -0.00004 -0.01013 -0.01018 1.89673 A4 1.96274 -0.00062 -0.00010 -0.00581 -0.00581 1.95693 A5 1.96541 -0.00117 -0.00053 0.00369 0.00297 1.96839 A6 1.94331 0.00305 -0.00030 0.02743 0.02716 1.97047 A7 1.88833 0.00048 -0.00003 -0.00135 -0.00133 1.88700 A8 1.92825 -0.00232 -0.00041 -0.01858 -0.01899 1.90927 A9 1.76578 0.00059 0.00150 -0.00638 -0.00508 1.76070 A10 1.92548 0.00177 0.00030 -0.00417 -0.00394 1.92154 A11 1.88440 -0.00041 -0.00009 0.00118 0.00110 1.88550 A12 1.88398 -0.00130 -0.00013 0.00251 0.00234 1.88632 A13 1.90597 -0.00218 -0.00034 -0.00793 -0.00831 1.89766 A14 1.92767 0.00043 0.00013 -0.00007 0.00014 1.92781 A15 1.93587 0.00172 0.00014 0.00862 0.00874 1.94462 A16 1.91578 -0.00100 0.00015 -0.00892 -0.00874 1.90704 A17 1.89876 -0.00191 -0.00022 -0.01445 -0.01472 1.88404 A18 1.95297 0.00002 -0.00006 0.00173 0.00167 1.95464 A19 1.91253 -0.00008 -0.00005 0.00068 0.00048 1.91301 A20 1.98164 0.00131 -0.00005 0.00868 0.00855 1.99020 A21 1.79728 0.00166 0.00022 0.01243 0.01264 1.80992 A22 2.10634 -0.00178 -0.00012 -0.00040 -0.00058 2.10576 A23 2.10885 -0.00076 -0.00009 -0.00511 -0.00518 2.10366 A24 2.06743 0.00254 0.00021 0.00569 0.00594 2.07337 A25 2.08486 0.00192 0.00040 -0.00843 -0.00809 2.07677 A26 2.10232 0.00803 0.00012 -0.04125 -0.04112 2.06119 A27 1.87630 0.00042 0.00029 -0.00266 -0.00237 1.87393 A28 1.90771 -0.00068 0.00019 -0.00680 -0.00661 1.90110 A29 2.08414 -0.00325 -0.00072 0.00813 0.00738 2.09152 A30 2.14288 -0.00308 -0.00095 0.00188 0.00090 2.14378 A31 2.05303 0.00619 0.00167 -0.01112 -0.00948 2.04355 A32 2.16782 0.00271 0.00072 0.00052 0.00124 2.16907 A33 1.84793 0.00079 0.00038 -0.00586 -0.00550 1.84243 A34 1.98170 -0.00327 -0.00026 -0.01033 -0.01061 1.97109 A35 1.91596 0.00038 0.00018 -0.00217 -0.00201 1.91395 A36 1.92310 0.00102 -0.00008 0.00612 0.00600 1.92910 A37 1.89756 -0.00046 -0.00019 0.00334 0.00314 1.90069 A38 1.89592 0.00158 -0.00002 0.00903 0.00900 1.90492 A39 1.91671 0.00221 -0.00007 0.00486 0.00449 1.92120 A40 1.96788 0.00039 -0.00007 -0.00278 -0.00267 1.96521 A41 1.96322 -0.00783 -0.00011 -0.02173 -0.02187 1.94135 A42 1.78711 0.00234 0.00004 0.02388 0.02395 1.81107 A43 1.87078 0.00111 -0.00026 -0.00778 -0.00813 1.86265 A44 1.94728 0.00290 0.00046 0.00763 0.00774 1.95502 A45 1.92267 -0.00237 0.00024 -0.00975 -0.00930 1.91337 A46 1.89424 0.00607 -0.00057 0.02263 0.02184 1.91608 A47 1.90384 0.00775 -0.00079 0.02819 0.02659 1.93043 A48 1.94937 -0.00543 -0.00012 -0.03002 -0.03013 1.91923 A49 1.96200 -0.00907 0.00035 -0.02880 -0.02819 1.93381 A50 1.82839 0.00409 0.00085 0.02193 0.02173 1.85012 A51 1.91526 -0.00058 0.00043 -0.00805 -0.00750 1.90776 A52 1.91106 -0.00017 0.00000 -0.00530 -0.00574 1.90532 A53 1.98588 0.00021 -0.00037 0.01209 0.01166 1.99754 A54 1.91281 -0.00559 -0.00020 -0.02194 -0.02229 1.89052 A55 1.93102 0.00350 -0.00018 0.00379 0.00354 1.93457 A56 1.80430 0.00242 0.00030 0.01917 0.01956 1.82386 A57 1.96894 -0.00465 0.00026 -0.00934 -0.00883 1.96011 A58 1.90546 0.00195 -0.00028 -0.00409 -0.00457 1.90090 A59 1.94001 0.00006 -0.00002 0.00922 0.00900 1.94900 A60 1.86638 0.00098 -0.00014 -0.00005 -0.00029 1.86609 A61 1.88837 0.00160 0.00012 -0.01399 -0.01390 1.87447 A62 1.89184 0.00024 0.00005 0.01914 0.01923 1.91107 A63 1.85325 -0.00872 0.00037 -0.00799 -0.00764 1.84561 A64 1.99751 -0.00299 -0.00001 -0.04465 -0.04447 1.95304 A65 1.90148 0.00708 -0.00005 0.02875 0.02859 1.93007 A66 1.87970 0.00721 -0.00022 0.01852 0.01803 1.89774 A67 1.90619 -0.00078 -0.00005 0.00962 0.00950 1.91569 A68 1.92287 -0.00201 -0.00003 -0.00271 -0.00293 1.91994 A69 2.02344 -0.00715 0.00064 -0.01914 -0.01827 2.00517 A70 2.04194 -0.04833 0.00158 -0.05514 -0.05355 1.98838 A71 1.90065 -0.00171 0.00008 -0.01046 -0.01038 1.89027 A72 1.87931 -0.00033 0.00013 -0.00516 -0.00503 1.87428 A73 1.92763 -0.00499 -0.00065 -0.00598 -0.00663 1.92099 A74 2.20270 -0.00091 -0.00024 0.00296 0.00271 2.20541 A75 2.15128 0.00597 0.00088 0.00333 0.00421 2.15549 A76 2.05034 -0.00401 -0.00024 -0.00614 -0.00637 2.04396 A77 1.88002 -0.00038 -0.00011 -0.00812 -0.00822 1.87180 A78 1.96714 0.00423 -0.00010 -0.00617 -0.00650 1.96064 A79 1.93060 -0.01545 0.00041 -0.00290 -0.00282 1.92778 A80 1.88379 0.00002 0.00007 0.02904 0.02925 1.91304 A81 1.83856 0.00778 -0.00036 0.01708 0.01688 1.85543 A82 1.95682 0.00433 0.00006 -0.02557 -0.02566 1.93116 A83 1.94009 -0.00002 0.00013 0.01119 0.01134 1.95143 A84 1.96995 0.00030 -0.00058 0.00797 0.00750 1.97745 A85 1.87593 0.00208 -0.00054 0.02783 0.02731 1.90323 A86 1.89354 -0.00162 0.00002 -0.00726 -0.00751 1.88604 A87 1.96005 -0.00358 -0.00036 -0.01719 -0.01791 1.94214 A88 1.82205 0.00294 0.00136 -0.02483 -0.02367 1.79838 A89 1.96825 0.00348 0.00030 0.00162 0.00185 1.97010 A90 1.86995 -0.00115 -0.00014 0.00049 0.00038 1.87033 A91 1.93448 -0.00329 -0.00038 -0.01191 -0.01226 1.92222 A92 1.89499 -0.00185 -0.00031 -0.00197 -0.00228 1.89271 A93 1.86644 0.00028 0.00027 -0.00215 -0.00188 1.86456 A94 1.93005 0.00263 0.00026 0.01462 0.01488 1.94493 A95 1.96384 -0.00446 0.00020 -0.01299 -0.01288 1.95096 A96 1.89745 -0.00266 -0.00020 -0.02487 -0.02519 1.87227 A97 1.96581 0.00369 0.00000 0.01063 0.01066 1.97648 A98 1.88107 0.00147 -0.00001 0.00218 0.00176 1.88283 A99 1.95242 0.00013 -0.00031 0.00102 0.00073 1.95316 A100 1.79251 0.00227 0.00033 0.02602 0.02643 1.81894 A101 1.95856 -0.01024 0.00035 -0.03115 -0.03104 1.92752 A102 1.87616 0.01112 -0.00048 0.02210 0.02183 1.89799 A103 1.93969 -0.00326 0.00018 -0.01628 -0.01645 1.92324 A104 1.86848 0.00278 -0.00027 0.01571 0.01561 1.88409 A105 1.91062 -0.00078 0.00020 0.00191 0.00160 1.91222 A106 1.90817 0.00105 -0.00004 0.01026 0.01017 1.91834 A107 2.02763 -0.00268 0.00035 0.00197 0.00240 2.03003 A108 2.06288 0.00255 0.00038 0.00308 0.00346 2.06634 A109 1.87650 -0.00195 0.00004 -0.01180 -0.01176 1.86475 A110 1.89691 -0.00247 0.00001 -0.01281 -0.01280 1.88411 A111 2.24208 -0.00452 -0.00090 -0.02318 -0.02530 2.21678 A112 2.04220 -0.00240 -0.00095 0.02678 0.02805 2.07025 A113 2.42266 -0.00610 0.00035 -0.00871 -0.01101 2.41166 A114 1.99759 0.00696 0.00185 -0.00339 -0.00253 1.99506 A115 1.60059 0.00907 0.00058 0.01529 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-1.16358 D196 3.08236 0.00067 0.00001 0.00497 0.00499 3.08735 D197 0.99065 -0.00033 -0.00003 -0.00234 -0.00238 0.98827 D198 1.02731 -0.00030 0.00005 0.00335 0.00335 1.03066 D199 -1.05627 0.00064 0.00003 0.01233 0.01235 -1.04392 D200 -3.07472 0.00060 -0.00004 0.01484 0.01477 -3.05995 D201 2.96461 -0.00040 -0.00002 -0.00367 -0.00368 2.96093 D202 -0.22980 -0.00017 0.00001 -0.00296 -0.00294 -0.23275 D203 -1.25214 -0.00045 -0.00005 -0.00597 -0.00602 -1.25816 D204 1.83664 -0.00023 -0.00001 -0.00527 -0.00528 1.83136 D205 0.80072 0.00001 0.00000 -0.00664 -0.00665 0.79407 D206 -2.39369 0.00024 0.00003 -0.00593 -0.00591 -2.39960 D207 2.84964 0.00138 0.00010 0.02547 0.02554 2.87518 D208 0.74702 0.00353 0.00032 0.04278 0.04308 0.79010 D209 -1.21998 0.00134 0.00010 0.02410 0.02417 -1.19581 D210 0.85046 0.00131 0.00013 0.01880 0.01892 0.86938 D211 -1.25215 0.00345 0.00034 0.03611 0.03646 -1.21569 D212 3.06403 0.00127 0.00012 0.01742 0.01755 3.08158 D213 -1.26670 -0.00216 -0.00034 0.00456 0.00423 -1.26247 D214 2.91387 -0.00002 -0.00013 0.02187 0.02177 2.93564 D215 0.94686 -0.00221 -0.00035 0.00318 0.00286 0.94972 D216 -0.90592 -0.00212 -0.00015 -0.02778 -0.02793 -0.93385 D217 -2.99836 -0.00101 -0.00003 -0.02270 -0.02265 -3.02102 D218 1.18079 -0.00270 -0.00037 -0.02110 -0.02151 1.15928 D219 -2.81144 0.00018 0.00006 -0.00472 -0.00473 -2.81617 D220 -0.66517 -0.00336 -0.00041 -0.02450 -0.02484 -0.69002 D221 1.31858 0.00070 0.00017 -0.00992 -0.00975 1.30883 D222 -0.92980 0.00061 -0.00001 0.01180 0.01182 -0.91798 D223 1.16325 -0.00116 -0.00015 -0.00391 -0.00403 1.15922 D224 -3.11704 0.00199 0.00012 0.02400 0.02414 -3.09291 D225 1.16125 -0.00097 -0.00014 -0.00407 -0.00418 1.15707 D226 -3.02890 -0.00274 -0.00028 -0.01978 -0.02003 -3.04892 D227 -1.02600 0.00041 -0.00001 0.00813 0.00814 -1.01787 D228 -3.11951 0.00145 0.00012 0.01478 0.01491 -3.10460 D229 -1.02647 -0.00032 -0.00002 -0.00093 -0.00094 -1.02740 D230 0.97643 0.00283 0.00025 0.02698 0.02722 1.00365 D231 -1.16993 0.00132 0.00008 0.02316 0.02327 -1.14666 D232 1.01761 0.00158 0.00013 0.02105 0.02113 1.03874 D233 3.08698 0.00130 0.00008 0.02183 0.02193 3.10892 D234 -1.06706 -0.00271 -0.00018 -0.03099 -0.03102 -1.09808 D235 1.02394 -0.00160 -0.00015 -0.02128 -0.02148 1.00246 D236 3.10810 -0.00012 -0.00005 -0.00398 -0.00415 3.10394 D237 3.11242 -0.00020 0.00006 -0.01261 -0.01240 3.10002 D238 -1.07977 0.00091 0.00008 -0.00289 -0.00285 -1.08262 D239 1.00439 0.00240 0.00018 0.01440 0.01447 1.01886 D240 1.13352 -0.00360 -0.00026 -0.04130 -0.04140 1.09212 D241 -3.05866 -0.00249 -0.00024 -0.03159 -0.03186 -3.09052 D242 -0.97450 -0.00100 -0.00014 -0.01429 -0.01453 -0.98904 D243 0.97970 0.00039 0.00003 0.00382 0.00381 0.98352 D244 -1.18476 0.00083 0.00009 0.01252 0.01262 -1.17214 D245 3.05499 0.00015 0.00000 0.00675 0.00677 3.06176 D246 3.11678 -0.00016 -0.00002 -0.00160 -0.00162 3.11516 D247 0.02708 -0.00013 -0.00001 -0.00217 -0.00218 0.02490 D248 -1.07723 0.00131 0.00014 0.00661 0.00671 -1.07052 D249 1.05544 -0.00117 -0.00013 -0.00471 -0.00481 1.05064 D250 3.13023 0.00001 0.00000 0.00066 0.00066 3.13089 Item Value Threshold Converged? Maximum Force 0.048332 0.000450 NO RMS Force 0.004354 0.000300 NO Maximum Displacement 1.736882 0.001800 NO RMS Displacement 0.347476 0.001200 NO Predicted change in Energy=-2.357222D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:40:20 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.391994 0.719392 1.959763 2 6 0 -4.520359 -0.775086 0.059689 3 6 0 -5.926630 -0.198216 -0.146044 4 6 0 -6.632142 -0.016146 1.220258 5 6 0 -5.717192 0.722306 2.156257 6 1 0 -6.503555 -0.914542 -0.748591 7 1 0 -7.544308 0.573795 1.054399 8 1 0 -6.151702 1.282169 2.979265 9 1 0 -4.547142 -1.819669 0.395708 10 8 0 -3.742632 -0.021656 1.004282 11 8 0 -3.712164 -0.674083 -1.091158 12 8 0 -5.796965 1.059568 -0.812876 13 1 0 -6.660861 1.279590 -1.183742 14 8 0 -7.117216 -1.247849 1.737040 15 1 0 -6.373341 -1.753396 2.093045 16 6 0 -3.366221 1.468977 2.768131 17 8 0 -3.380554 2.835726 2.785785 18 8 0 -2.452789 0.922999 3.331186 19 6 0 -4.495885 3.634928 2.381928 20 1 0 -4.070396 4.584727 2.047769 21 1 0 -5.082908 3.174377 1.581049 22 1 0 -5.146516 3.821015 3.242498 23 6 0 -2.712478 -1.404969 -3.123863 24 6 0 -0.896012 -1.124958 -1.581102 25 6 0 -1.269817 -2.314067 -0.667243 26 6 0 -2.641420 -2.893511 -1.113125 27 6 0 -3.490272 -1.863747 -1.870171 28 1 0 -2.854884 -2.126222 -3.941239 29 1 0 -1.365414 -1.957903 0.366568 30 1 0 -2.466263 -3.735746 -1.804298 31 1 0 -4.446506 -2.312778 -2.170161 32 1 0 -1.383015 -0.214344 -1.217413 33 8 0 -1.308848 -1.396865 -2.921671 34 8 0 0.488425 -0.960267 -1.630900 35 8 0 -0.292366 -3.330657 -0.601908 36 1 0 -0.021285 -3.550241 -1.504847 37 8 0 -3.407284 -3.342105 -0.003370 38 1 0 -2.875128 -3.998157 0.469067 39 6 0 -3.227439 -0.053984 -3.633061 40 8 0 -4.526510 -0.154393 -3.977602 41 8 0 -2.573784 0.958367 -3.773370 42 6 0 1.140368 1.294764 -0.943635 43 6 0 3.098486 -0.046634 -0.459098 44 6 0 3.462018 0.248052 -1.926015 45 6 0 2.245068 0.149607 -2.879556 46 6 0 0.903127 0.317832 -2.119528 47 1 0 1.576549 2.218305 -1.367567 48 1 0 4.205160 -0.500664 -2.232495 49 1 0 2.329011 0.971903 -3.600759 50 1 0 0.142841 0.730602 -2.791666 51 1 0 2.832629 -1.100169 -0.308885 52 8 0 2.015477 0.760388 0.031177 53 8 0 4.172186 0.330273 0.363735 54 8 0 3.973200 1.565613 -2.047164 55 1 0 4.791261 1.597403 -1.531616 56 8 0 2.255759 -1.013413 -3.677449 57 1 0 2.213633 -1.779085 -3.088689 58 6 0 -0.185468 1.698882 -0.311501 59 8 0 -0.465757 1.765567 0.985563 60 8 0 -1.104694 2.058250 -1.047888 61 6 0 0.433571 1.403076 2.053775 62 1 0 1.343909 2.004190 2.018668 63 1 0 -0.136407 1.622823 2.956950 64 1 0 0.682513 0.342507 2.009363 65 6 0 6.005315 -1.148506 1.090595 66 6 0 7.085333 0.754393 2.057567 67 6 0 5.737750 1.347588 2.525990 68 6 0 4.677832 0.237422 2.679820 69 6 0 4.604273 -0.581645 1.379658 70 1 0 6.296328 -1.780518 1.949494 71 1 0 5.398313 2.065995 1.768042 72 1 0 4.965846 -0.432355 3.503125 73 1 0 3.879696 -1.399393 1.491487 74 1 0 7.752044 1.544702 1.689875 75 8 0 6.957411 -0.104541 0.926461 76 8 0 7.626396 0.058453 3.152897 77 1 0 8.571937 -0.069243 3.001620 78 8 0 5.909611 2.123313 3.689512 79 1 0 6.182090 1.526524 4.401020 80 8 0 3.408576 0.736626 3.046469 81 1 0 3.156153 1.388932 2.375628 82 6 0 6.058936 -2.049624 -0.139832 83 8 0 7.317219 -2.344783 -0.492362 84 8 0 5.081798 -2.500744 -0.708227 85 6 0 7.478326 -3.215453 -1.619308 86 1 0 7.021186 -4.189711 -1.425061 87 1 0 7.030401 -2.777290 -2.515475 88 1 0 8.556704 -3.318337 -1.744990 89 6 0 -5.139325 1.002556 -4.554508 90 1 0 -4.594175 1.334489 -5.441759 91 1 0 -6.147167 0.685579 -4.826035 92 1 0 -5.188332 1.821004 -3.829370 93 19 0 -3.448701 1.851480 -1.181810 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0901396 0.0300072 0.0264144 Leave Link 202 at Thu Oct 23 02:40:20 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9119.6635024231 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 02:40:20 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.03D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 762 762 769 785 792 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 02:40:23 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:40:23 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= -0.027283 -0.079330 -0.032400 Rot= 0.999985 0.003007 -0.000387 -0.004539 Ang= 0.63 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.82003001860 Leave Link 401 at Thu Oct 23 02:40:42 2014, MaxMem= 1048576000 cpu: 151.6 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.79415191210 DIIS: error= 5.43D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.79415191210 IErMin= 1 ErrMin= 5.43D-03 ErrMax= 5.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-01 BMatP= 1.33D-01 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.43D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.855 Goal= None Shift= 0.000 GapD= 0.855 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.24D-04 MaxDP=4.01D-02 OVMax= 5.60D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.23D-04 CP: 9.98D-01 E= -3496.01767370380 Delta-E= -0.223521791697 Rises=F Damp=F DIIS: error= 1.45D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.01767370380 IErMin= 2 ErrMin= 1.45D-03 ErrMax= 1.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-03 BMatP= 1.33D-01 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.45D-02 Coeff-Com: -0.278D-02 0.100D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.274D-02 0.100D+01 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.23D-04 MaxDP=2.32D-02 DE=-2.24D-01 OVMax= 2.68D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.23D-04 CP: 9.98D-01 9.97D-01 E= -3496.01221718353 Delta-E= 0.005456520272 Rises=F Damp=F DIIS: error= 2.48D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.01767370380 IErMin= 2 ErrMin= 1.45D-03 ErrMax= 2.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-02 BMatP= 5.85D-03 IDIUse=3 WtCom= 1.67D-01 WtEn= 8.33D-01 Coeff-Com: -0.423D-01 0.649D+00 0.393D+00 Coeff-En: 0.000D+00 0.656D+00 0.344D+00 Coeff: -0.707D-02 0.654D+00 0.353D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=1.58D-02 DE= 5.46D-03 OVMax= 1.88D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 4.05D-05 CP: 9.98D-01 1.04D+00 4.94D-01 E= -3496.02340202675 Delta-E= -0.011184843226 Rises=F Damp=F DIIS: error= 2.44D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.02340202675 IErMin= 4 ErrMin= 2.44D-04 ErrMax= 2.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-04 BMatP= 5.85D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.44D-03 Coeff-Com: -0.218D-01 0.271D+00 0.162D+00 0.589D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.217D-01 0.270D+00 0.162D+00 0.590D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=2.58D-05 MaxDP=3.29D-03 DE=-1.12D-02 OVMax= 4.20D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.03D-05 CP: 9.98D-01 1.05D+00 4.62D-01 6.98D-01 E= -3496.02350733284 Delta-E= -0.000105306084 Rises=F Damp=F DIIS: error= 2.31D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.02350733284 IErMin= 5 ErrMin= 2.31D-04 ErrMax= 2.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 2.16D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.31D-03 Coeff-Com: -0.784D-02 0.815D-01 0.470D-01 0.404D+00 0.475D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.320D+00 0.680D+00 Coeff: -0.783D-02 0.813D-01 0.469D-01 0.404D+00 0.476D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=1.71D-03 DE=-1.05D-04 OVMax= 2.17D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 6.15D-06 CP: 9.98D-01 1.05D+00 4.66D-01 8.07D-01 6.36D-01 E= -3496.02358348814 Delta-E= -0.000076155296 Rises=F Damp=F DIIS: error= 4.75D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.02358348814 IErMin= 6 ErrMin= 4.75D-05 ErrMax= 4.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-06 BMatP= 1.04D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-02 0.895D-02 0.483D-02 0.142D+00 0.252D+00 0.593D+00 Coeff: -0.146D-02 0.895D-02 0.483D-02 0.142D+00 0.252D+00 0.593D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=2.91D-06 MaxDP=3.77D-04 DE=-7.62D-05 OVMax= 3.93D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.96D-06 CP: 9.98D-01 1.05D+00 4.70D-01 8.21D-01 6.73D-01 CP: 7.20D-01 E= -3496.02358762748 Delta-E= -0.000004139347 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.02358762748 IErMin= 7 ErrMin= 1.35D-05 ErrMax= 1.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-07 BMatP= 5.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.786D-04-0.419D-02-0.247D-02 0.298D-01 0.789D-01 0.305D+00 Coeff-Com: 0.593D+00 Coeff: 0.786D-04-0.419D-02-0.247D-02 0.298D-01 0.789D-01 0.305D+00 Coeff: 0.593D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=9.84D-07 MaxDP=8.34D-05 DE=-4.14D-06 OVMax= 1.34D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.55D-07 CP: 9.98D-01 1.05D+00 4.70D-01 8.25D-01 6.81D-01 CP: 7.58D-01 6.66D-01 E= -3496.02358802144 Delta-E= -0.000000393957 Rises=F Damp=F DIIS: error= 7.25D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.02358802144 IErMin= 8 ErrMin= 7.25D-06 ErrMax= 7.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 5.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-03-0.350D-02-0.199D-02 0.644D-02 0.283D-01 0.141D+00 Coeff-Com: 0.376D+00 0.454D+00 Coeff: 0.173D-03-0.350D-02-0.199D-02 0.644D-02 0.283D-01 0.141D+00 Coeff: 0.376D+00 0.454D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=3.88D-07 MaxDP=4.31D-05 DE=-3.94D-07 OVMax= 6.84D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.65D-07 CP: 9.98D-01 1.05D+00 4.70D-01 8.25D-01 6.83D-01 CP: 7.67D-01 7.15D-01 6.14D-01 E= -3496.02358810011 Delta-E= -0.000000078675 Rises=F Damp=F DIIS: error= 2.43D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.02358810011 IErMin= 9 ErrMin= 2.43D-06 ErrMax= 2.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 1.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.941D-04-0.146D-02-0.795D-03-0.130D-02 0.386D-02 0.344D-01 Coeff-Com: 0.131D+00 0.282D+00 0.552D+00 Coeff: 0.941D-04-0.146D-02-0.795D-03-0.130D-02 0.386D-02 0.344D-01 Coeff: 0.131D+00 0.282D+00 0.552D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=1.41D-05 DE=-7.87D-08 OVMax= 2.07D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 9.68D-08 CP: 9.98D-01 1.05D+00 4.70D-01 8.25D-01 6.84D-01 CP: 7.70D-01 7.27D-01 6.77D-01 7.16D-01 E= -3496.02358811045 Delta-E= -0.000000010335 Rises=F Damp=F DIIS: error= 4.95D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.02358811045 IErMin=10 ErrMin= 4.95D-07 ErrMax= 4.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-10 BMatP= 1.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-04-0.260D-03-0.128D-03-0.141D-02-0.167D-02-0.103D-02 Coeff-Com: 0.154D-01 0.776D-01 0.268D+00 0.643D+00 Coeff: 0.238D-04-0.260D-03-0.128D-03-0.141D-02-0.167D-02-0.103D-02 Coeff: 0.154D-01 0.776D-01 0.268D+00 0.643D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=4.33D-08 MaxDP=3.60D-06 DE=-1.03D-08 OVMax= 5.17D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.02D-08 CP: 9.98D-01 1.05D+00 4.70D-01 8.25D-01 6.84D-01 CP: 7.71D-01 7.32D-01 6.96D-01 7.78D-01 7.93D-01 E= -3496.02358811118 Delta-E= -0.000000000731 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.02358811118 IErMin=11 ErrMin= 1.92D-07 ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-10 BMatP= 9.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-05 0.336D-04 0.238D-04-0.597D-03-0.135D-02-0.448D-02 Coeff-Com: -0.677D-02 0.982D-02 0.827D-01 0.352D+00 0.568D+00 Coeff: 0.177D-05 0.336D-04 0.238D-04-0.597D-03-0.135D-02-0.448D-02 Coeff: -0.677D-02 0.982D-02 0.827D-01 0.352D+00 0.568D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=1.87D-06 DE=-7.31D-10 OVMax= 3.38D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 9.98D-01 1.05D+00 4.70D-01 8.25D-01 6.84D-01 CP: 7.71D-01 7.32D-01 7.01D-01 7.94D-01 8.40D-01 CP: 6.99D-01 E= -3496.02358811139 Delta-E= -0.000000000213 Rises=F Damp=F DIIS: error= 7.78D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.02358811139 IErMin=12 ErrMin= 7.78D-08 ErrMax= 7.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-11 BMatP= 1.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-05 0.524D-04 0.294D-04-0.197D-03-0.628D-03-0.262D-02 Coeff-Com: -0.609D-02-0.330D-02 0.186D-01 0.139D+00 0.345D+00 0.510D+00 Coeff: -0.176D-05 0.524D-04 0.294D-04-0.197D-03-0.628D-03-0.262D-02 Coeff: -0.609D-02-0.330D-02 0.186D-01 0.139D+00 0.345D+00 0.510D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=6.22D-09 MaxDP=1.14D-06 DE=-2.13D-10 OVMax= 1.15D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 4.37D-09 CP: 9.98D-01 1.05D+00 4.70D-01 8.25D-01 6.84D-01 CP: 7.71D-01 7.32D-01 7.02D-01 7.97D-01 8.54D-01 CP: 7.61D-01 6.80D-01 E= -3496.02358811128 Delta-E= 0.000000000113 Rises=F Damp=F DIIS: error= 3.17D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -3496.02358811139 IErMin=13 ErrMin= 3.17D-08 ErrMax= 3.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-12 BMatP= 2.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-05 0.265D-04 0.139D-04-0.383D-04-0.198D-03-0.972D-03 Coeff-Com: -0.280D-02-0.334D-02-0.215D-03 0.365D-01 0.135D+00 0.317D+00 Coeff-Com: 0.519D+00 Coeff: -0.123D-05 0.265D-04 0.139D-04-0.383D-04-0.198D-03-0.972D-03 Coeff: -0.280D-02-0.334D-02-0.215D-03 0.365D-01 0.135D+00 0.317D+00 Coeff: 0.519D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=2.28D-09 MaxDP=3.33D-07 DE= 1.13D-10 OVMax= 5.50D-07 SCF Done: E(RB3LYP) = -3496.02358811 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0073 KE= 3.470537702566D+03 PE=-2.641122106098D+04 EE= 1.032499626788D+04 Leave Link 502 at Thu Oct 23 02:46:46 2014, MaxMem= 1048576000 cpu: 2904.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 02:46:47 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 Thu Oct 23 02:46:47 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 02:48:09 2014, MaxMem= 1048576000 cpu: 658.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.13617059D+00-4.93596169D-03-1.85384832D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001766174 -0.001949428 0.006110854 2 6 0.001149545 -0.002564694 0.005907449 3 6 0.000569703 -0.006146227 0.004205046 4 6 -0.002975166 -0.002653853 0.002015672 5 6 -0.000860142 0.000880688 -0.001645037 6 1 0.001488035 0.002173595 -0.000259996 7 1 0.002548723 0.000511846 -0.000950600 8 1 0.001565897 0.000185324 -0.001093686 9 1 -0.004743234 0.007106870 0.000418190 10 8 -0.003866728 0.007665144 -0.001081225 11 8 -0.007568877 -0.009730673 -0.004695695 12 8 -0.007442044 -0.001576930 -0.001066283 13 1 -0.003817482 0.002654755 -0.000880098 14 8 -0.001788187 -0.000796321 -0.004019427 15 1 0.002369314 -0.001047445 0.003468427 16 6 0.009841808 0.016425743 0.006593568 17 8 -0.006200678 -0.010978177 -0.001769919 18 8 -0.001516595 -0.009923588 -0.001463972 19 6 -0.000854589 0.004388843 -0.000632387 20 1 -0.001172000 -0.000514478 0.000019880 21 1 0.001338955 0.000541848 -0.000075000 22 1 -0.000393575 -0.000111502 -0.000156075 23 6 0.007860070 -0.005530582 -0.002309988 24 6 0.008204348 -0.001228302 0.002000717 25 6 0.002008334 0.001417796 0.000817947 26 6 -0.002000362 0.002544115 -0.001084960 27 6 0.001959061 -0.005984578 -0.003058438 28 1 -0.005038616 0.000941737 0.003043254 29 1 -0.001230704 0.001715303 -0.002809844 30 1 0.002055577 0.002535782 0.000144057 31 1 0.000667941 0.002529195 0.001649151 32 1 0.000721458 -0.004929544 -0.002649309 33 8 -0.007357683 0.000663156 -0.003409507 34 8 -0.004291524 -0.002745438 0.006873019 35 8 -0.001081088 -0.001070888 0.001742668 36 1 0.001750590 -0.000560916 -0.003381684 37 8 0.000888492 -0.006106831 -0.001891397 38 1 0.001917520 -0.003270305 0.002686543 39 6 -0.002686220 0.002411088 -0.011773524 40 8 0.004398486 -0.007676030 0.004401252 41 8 -0.000917859 -0.002226167 0.006744620 42 6 0.002447300 -0.001186193 0.004212808 43 6 0.000957838 0.005142596 0.007905291 44 6 -0.001061173 -0.000947546 0.001519363 45 6 -0.001948151 -0.002628211 -0.002850166 46 6 0.003317518 0.008637113 -0.005162091 47 1 -0.003071009 -0.001058720 -0.000100517 48 1 -0.000926083 0.000518861 -0.000330428 49 1 0.001213295 0.000767329 0.004782689 50 1 0.001621443 -0.002156674 0.000840362 51 1 0.002237741 0.000991419 -0.001621833 52 8 -0.004474894 -0.002313034 -0.010893405 53 8 0.007413462 -0.009571627 -0.008444606 54 8 -0.002041016 0.000801689 -0.003230228 55 1 0.002019676 0.001209299 0.004659183 56 8 0.000975381 0.000844979 -0.001272186 57 1 -0.002537627 -0.002768415 0.002337263 58 6 -0.014609614 0.014706526 0.005085915 59 8 0.009477854 -0.004719238 -0.006153478 60 8 0.020888414 0.001658151 -0.005059288 61 6 0.001933793 -0.001355322 0.012116093 62 1 -0.004436035 0.000386521 -0.001072271 63 1 0.000756161 -0.000584940 -0.000913820 64 1 0.000141720 0.002428043 0.000439354 65 6 0.000302794 -0.000130153 0.000796899 66 6 0.001016407 -0.003916102 -0.004323009 67 6 0.001184228 0.002912038 0.000516210 68 6 -0.000629497 -0.002210880 0.002580575 69 6 0.002264596 -0.001224991 0.004915246 70 1 -0.001052868 0.000972373 -0.001160432 71 1 0.000308886 -0.004208910 -0.001000618 72 1 0.001028990 0.001144444 -0.002000171 73 1 0.001281736 0.001718126 -0.000177624 74 1 -0.000456125 -0.000168609 0.004141724 75 8 -0.003315337 0.003673924 -0.002953310 76 8 -0.003639887 0.002754495 0.004172141 77 1 0.003302208 -0.001701589 -0.001033206 78 8 -0.002342444 0.002295464 -0.000641755 79 1 0.003259652 -0.002162098 0.001846894 80 8 -0.000267559 0.000865798 0.001352175 81 1 0.001693666 -0.000436168 -0.002676536 82 6 0.002977346 -0.004217063 -0.005754217 83 8 -0.002558690 0.005760183 0.006668909 84 8 -0.002299753 0.002569632 0.002019847 85 6 0.001661764 -0.002644777 -0.003183127 86 1 -0.000355185 0.000513157 0.000086957 87 1 -0.000317564 0.000015110 0.000536300 88 1 -0.000578442 -0.000296983 -0.000395048 89 6 -0.004177651 0.003251028 -0.004335265 90 1 0.000568561 -0.000082672 0.001014294 91 1 0.000466411 0.000822188 -0.000146868 92 1 0.000205491 0.000341883 -0.000353314 93 19 -0.003562057 0.017018612 -0.003991937 ------------------------------------------------------------------- Cartesian Forces: Max 0.020888414 RMS 0.004228229 Leave Link 716 at Thu Oct 23 02:48:09 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.228424980 RMS 0.014000037 Search for a local minimum. Step number 5 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14000D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.26D-03 DEPred=-2.36D-02 R= 3.50D-01 Trust test= 3.50D-01 RLast= 5.28D-01 DXMaxT set to 2.52D-01 ITU= 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00268 0.00294 0.00310 0.00361 0.00403 Eigenvalues --- 0.00487 0.00528 0.00551 0.00557 0.00677 Eigenvalues --- 0.00730 0.00746 0.00835 0.00911 0.00976 Eigenvalues --- 0.01029 0.01077 0.01196 0.01257 0.01318 Eigenvalues --- 0.01335 0.01357 0.01485 0.01492 0.01503 Eigenvalues --- 0.01505 0.01512 0.01514 0.01543 0.01553 Eigenvalues --- 0.01574 0.01611 0.01661 0.01691 0.01707 Eigenvalues --- 0.01708 0.01709 0.01720 0.01726 0.01786 Eigenvalues --- 0.01818 0.02072 0.02203 0.02261 0.02349 Eigenvalues --- 0.02437 0.02741 0.02984 0.03054 0.03178 Eigenvalues --- 0.03199 0.03442 0.04089 0.04264 0.04289 Eigenvalues --- 0.04307 0.04379 0.04463 0.04493 0.04515 Eigenvalues --- 0.04658 0.04756 0.04772 0.04811 0.04905 Eigenvalues --- 0.04944 0.04980 0.05045 0.05162 0.05222 Eigenvalues --- 0.05367 0.05395 0.05443 0.05471 0.05507 Eigenvalues --- 0.05562 0.06008 0.06228 0.06307 0.06407 Eigenvalues --- 0.06483 0.06546 0.06568 0.06608 0.06765 Eigenvalues --- 0.06790 0.06940 0.07003 0.07070 0.07201 Eigenvalues --- 0.07242 0.07263 0.07369 0.07582 0.08045 Eigenvalues --- 0.08318 0.08368 0.09340 0.09676 0.09787 Eigenvalues --- 0.10018 0.10084 0.10168 0.10205 0.10224 Eigenvalues --- 0.10454 0.10768 0.10773 0.10787 0.10935 Eigenvalues --- 0.11012 0.11055 0.11495 0.12259 0.12675 Eigenvalues --- 0.13718 0.14644 0.15185 0.15254 0.15763 Eigenvalues --- 0.15811 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16050 0.16201 0.16416 0.16952 0.17275 Eigenvalues --- 0.17506 0.17562 0.17774 0.17991 0.18256 Eigenvalues --- 0.18915 0.19200 0.19396 0.19669 0.19812 Eigenvalues --- 0.19983 0.20091 0.20351 0.20435 0.21136 Eigenvalues --- 0.21312 0.22756 0.24096 0.24446 0.24617 Eigenvalues --- 0.24909 0.24956 0.24964 0.24981 0.24983 Eigenvalues --- 0.24995 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25162 0.25475 0.25669 Eigenvalues --- 0.25912 0.26165 0.26262 0.26266 0.26478 Eigenvalues --- 0.26629 0.26703 0.26763 0.27025 0.27261 Eigenvalues --- 0.28749 0.29376 0.29679 0.30139 0.31028 Eigenvalues --- 0.31349 0.31364 0.31470 0.31567 0.31578 Eigenvalues --- 0.31607 0.31672 0.31726 0.31819 0.31879 Eigenvalues --- 0.31905 0.31926 0.31970 0.32002 0.32018 Eigenvalues --- 0.32042 0.32103 0.32131 0.33653 0.33746 Eigenvalues --- 0.34018 0.34053 0.34151 0.34178 0.34191 Eigenvalues --- 0.34218 0.34227 0.34233 0.34263 0.34444 Eigenvalues --- 0.34455 0.34768 0.39872 0.40003 0.40436 Eigenvalues --- 0.40616 0.41124 0.41227 0.41334 0.41408 Eigenvalues --- 0.41820 0.42248 0.42727 0.43265 0.43384 Eigenvalues --- 0.43462 0.43580 0.43802 0.43965 0.44781 Eigenvalues --- 0.45073 0.45440 0.45652 0.45751 0.45821 Eigenvalues --- 0.45887 0.45987 0.47341 0.49044 0.51951 Eigenvalues --- 0.52897 0.53343 0.54714 0.55553 0.56652 Eigenvalues --- 0.57661 0.57677 0.57741 0.57823 0.58007 Eigenvalues --- 0.58141 0.58206 0.66078 0.79511 0.96197 Eigenvalues --- 0.96986 1.01609 2.27408 RFO step: Lambda=-7.21616603D-02 EMin= 2.68174493D-03 Quartic linear search produced a step of -0.31361. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.613 Iteration 1 RMS(Cart)= 0.22796645 RMS(Int)= 0.00502376 Iteration 2 RMS(Cart)= 0.03895797 RMS(Int)= 0.00014134 Iteration 3 RMS(Cart)= 0.00041120 RMS(Int)= 0.00009197 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009197 ITry= 1 IFail=0 DXMaxC= 1.05D+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 2.53165 -0.00108 -0.00224 0.00519 0.00293 2.53457 R2 2.59366 0.00376 0.00079 -0.00540 -0.00462 2.58904 R3 2.84562 0.00197 -0.00372 0.01193 0.00821 2.85383 R4 2.89856 0.00582 0.00363 -0.00938 -0.00570 2.89287 R5 2.07421 -0.00652 -0.00016 -0.01182 -0.01198 2.06223 R6 2.71541 0.00483 0.00634 -0.00767 -0.00131 2.71410 R7 2.66433 0.02031 0.00952 -0.01345 -0.00393 2.66040 R8 2.92614 -0.00074 0.00427 -0.01431 -0.01005 2.91609 R9 2.07786 -0.00205 0.00106 -0.00702 -0.00596 2.07190 R10 2.70138 0.00084 -0.00086 0.00464 0.00378 2.70517 R11 2.83996 -0.00032 -0.00057 0.00135 0.00076 2.84072 R12 2.07662 -0.00170 0.00128 -0.00791 -0.00664 2.06998 R13 2.68544 0.00120 -0.00083 0.00924 0.00840 2.69384 R14 2.05241 -0.00136 0.00053 -0.00417 -0.00364 2.04877 R15 2.71976 0.00401 0.00409 -0.00342 0.00067 2.72043 R16 1.82461 0.00436 0.00022 0.00656 0.00678 1.83139 R17 1.82793 0.00365 0.00012 0.00638 0.00651 1.83444 R18 2.58314 -0.00664 0.00740 -0.02109 -0.01369 2.56945 R19 2.27512 0.00267 0.00322 -0.00763 -0.00441 2.27071 R20 2.70289 0.00348 0.00169 0.00399 0.00568 2.70857 R21 2.06562 -0.00091 0.00068 -0.00240 -0.00172 2.06389 R22 2.06846 -0.00089 0.00053 -0.00307 -0.00254 2.06592 R23 2.06882 0.00009 0.00043 -0.00139 -0.00097 2.06786 R24 2.91972 0.01796 0.00109 0.00048 0.00155 2.92127 R25 2.07749 -0.00223 0.00129 -0.00830 -0.00701 2.07047 R26 2.67990 0.01435 0.00158 0.00142 0.00292 2.68282 R27 2.89667 -0.00056 -0.00214 0.00503 0.00289 2.89955 R28 2.92074 0.00211 0.00029 0.00224 0.00254 2.92328 R29 2.06893 -0.00530 0.00110 -0.00663 -0.00554 2.06340 R30 2.70005 0.00535 0.00078 0.00144 0.00217 2.70222 R31 2.63633 0.01759 0.00547 -0.01124 -0.00577 2.63056 R32 2.93721 0.00661 0.00438 -0.01293 -0.00846 2.92875 R33 2.07419 -0.00199 0.00116 -0.00785 -0.00669 2.06750 R34 2.66789 0.00156 -0.00089 0.00775 0.00686 2.67475 R35 2.89941 0.00118 0.01060 -0.02861 -0.01795 2.88146 R36 2.08535 -0.00170 0.00117 -0.00745 -0.00628 2.07907 R37 2.68537 0.00206 -0.00016 0.00335 0.00319 2.68856 R38 2.07527 -0.00207 0.00180 -0.00962 -0.00782 2.06744 R39 2.70189 0.03128 0.00079 0.00428 0.00507 2.70696 R40 1.82923 0.00378 0.00032 0.00593 0.00625 1.83548 R41 1.82903 0.00458 0.00051 0.00650 0.00701 1.83604 R42 2.54684 -0.00131 0.00285 -0.01313 -0.01028 2.53657 R43 2.29258 -0.00313 0.00049 -0.00300 -0.00251 2.29007 R44 2.70363 0.00632 -0.00196 0.01220 0.01024 2.71386 R45 2.92353 0.02624 -0.00021 0.00241 0.00221 2.92574 R46 2.08975 -0.00206 0.00144 -0.00808 -0.00663 2.08312 R47 2.67357 0.00743 0.00376 -0.00526 -0.00151 2.67206 R48 2.87881 -0.00119 -0.00195 0.00657 0.00462 2.88342 R49 2.90971 -0.00952 0.00180 -0.01179 -0.00998 2.89973 R50 2.07283 -0.00172 0.00191 -0.01074 -0.00883 2.06401 R51 2.71527 0.00431 0.00649 -0.00303 0.00345 2.71872 R52 2.65367 0.00308 0.00692 -0.01245 -0.00553 2.64814 R53 2.92749 -0.00798 0.00331 -0.01632 -0.01300 2.91449 R54 2.07592 -0.00089 0.00164 -0.00878 -0.00715 2.06877 R55 2.68045 0.00174 -0.00040 0.00402 0.00362 2.68407 R56 2.93166 -0.00119 -0.00076 -0.00184 -0.00260 2.92906 R57 2.07298 -0.00247 0.00126 -0.00887 -0.00761 2.06537 R58 2.66536 0.00097 -0.00081 0.00552 0.00471 2.67007 R59 2.07025 -0.00245 0.00208 -0.01128 -0.00920 2.06105 R60 2.70593 0.00266 0.00048 0.00247 0.00296 2.70889 R61 1.82828 0.00423 0.00024 0.00700 0.00724 1.83552 R62 1.82695 0.00372 0.00027 0.00556 0.00583 1.83278 R63 2.51084 0.00247 0.00930 -0.02517 -0.01587 2.49497 R64 2.32704 -0.00585 0.00421 -0.01225 -0.00855 2.31849 R65 6.38868 -0.00283 -0.02495 0.08007 0.05580 6.44448 R66 2.72623 0.00661 -0.00308 0.02023 0.01716 2.74339 R67 4.45393 0.00831 -0.03866 0.13461 0.09526 4.54918 R68 2.06256 -0.00345 -0.00026 -0.00498 -0.00524 2.05732 R69 2.06049 -0.00127 0.00046 -0.00225 -0.00179 2.05870 R70 2.06037 -0.00235 0.00064 -0.00484 -0.00419 2.05617 R71 2.90785 -0.00419 0.00015 -0.00675 -0.00660 2.90126 R72 2.08884 -0.00173 0.00105 -0.00708 -0.00602 2.08282 R73 2.68799 -0.00030 -0.00035 0.00010 -0.00025 2.68774 R74 2.88382 -0.00104 -0.00283 0.00709 0.00426 2.88808 R75 2.91978 -0.00170 0.00076 -0.00601 -0.00526 2.91452 R76 2.07379 -0.00179 0.00157 -0.00886 -0.00729 2.06650 R77 2.69479 0.00061 0.00049 0.00278 0.00326 2.69805 R78 2.65695 0.00180 0.00024 0.00305 0.00329 2.66024 R79 2.91506 -0.00061 0.00065 -0.00453 -0.00388 2.91118 R80 2.07510 -0.00216 0.00112 -0.00779 -0.00668 2.06842 R81 2.66248 0.00118 -0.00047 0.00463 0.00417 2.66665 R82 2.90717 -0.00075 0.00248 -0.01011 -0.00762 2.89955 R83 2.07817 -0.00192 0.00123 -0.00787 -0.00664 2.07153 R84 2.66890 -0.00147 -0.00295 0.00973 0.00679 2.67568 R85 2.07546 -0.00214 0.00127 -0.00875 -0.00748 2.06797 R86 1.82556 0.00362 -0.00015 0.00741 0.00726 1.83282 R87 1.82889 0.00361 0.00028 0.00610 0.00638 1.83527 R88 1.83143 0.00111 -0.00115 0.00666 0.00551 1.83694 R89 2.53158 -0.00373 0.00234 -0.01216 -0.00982 2.52176 R90 2.30002 -0.00005 0.00049 -0.00137 -0.00088 2.29915 R91 2.70833 0.00384 -0.00272 0.01492 0.01219 2.72053 R92 2.06654 -0.00030 0.00027 -0.00130 -0.00104 2.06550 R93 2.06641 -0.00030 0.00029 -0.00138 -0.00109 2.06532 R94 2.06082 -0.00050 0.00047 -0.00216 -0.00168 2.05914 R95 2.06541 -0.00056 0.00015 -0.00118 -0.00102 2.06439 R96 2.06140 -0.00064 0.00031 -0.00163 -0.00132 2.06008 R97 2.06844 0.00002 0.00054 -0.00192 -0.00138 2.06706 A1 2.17887 -0.00186 0.00028 -0.00155 -0.00127 2.17760 A2 2.20683 0.00007 -0.00332 0.01231 0.00898 2.21581 A3 1.89673 0.00167 0.00319 -0.01136 -0.00818 1.88855 A4 1.95693 -0.00990 0.00182 -0.02059 -0.01879 1.93814 A5 1.96839 -0.00133 -0.00093 -0.00256 -0.00359 1.96480 A6 1.97047 0.01079 -0.00852 0.03106 0.02247 1.99294 A7 1.88700 0.00258 0.00042 0.00132 0.00162 1.88862 A8 1.90927 -0.00541 0.00595 -0.01866 -0.01258 1.89669 A9 1.76070 0.00444 0.00159 0.01137 0.01287 1.77357 A10 1.92154 -0.00163 0.00124 -0.00356 -0.00230 1.91924 A11 1.88550 -0.00118 -0.00034 -0.00167 -0.00210 1.88340 A12 1.88632 0.00867 -0.00073 0.01300 0.01230 1.89862 A13 1.89766 0.00024 0.00261 -0.01155 -0.00894 1.88871 A14 1.92781 -0.00330 -0.00004 -0.00145 -0.00155 1.92626 A15 1.94462 -0.00277 -0.00274 0.00528 0.00253 1.94714 A16 1.90704 0.00315 0.00274 -0.00503 -0.00233 1.90471 A17 1.88404 -0.00311 0.00461 -0.01834 -0.01369 1.87035 A18 1.95464 -0.00019 -0.00053 0.00117 0.00063 1.95527 A19 1.91301 0.00091 -0.00015 0.00076 0.00056 1.91356 A20 1.99020 -0.00258 -0.00268 0.00608 0.00346 1.99365 A21 1.80992 0.00161 -0.00396 0.01471 0.01074 1.82066 A22 2.10576 0.00030 0.00018 -0.00249 -0.00231 2.10345 A23 2.10366 -0.00132 0.00163 -0.00631 -0.00469 2.09898 A24 2.07337 0.00110 -0.00186 0.00901 0.00714 2.08051 A25 2.07677 0.00211 0.00254 -0.00321 -0.00060 2.07617 A26 2.06119 -0.03540 0.01290 -0.02374 -0.01084 2.05035 A27 1.87393 0.00210 0.00074 -0.00093 -0.00019 1.87374 A28 1.90110 0.00035 0.00207 -0.00664 -0.00456 1.89654 A29 2.09152 -0.00158 -0.00232 -0.00798 -0.01030 2.08122 A30 2.14378 -0.01022 -0.00028 -0.01303 -0.01332 2.13046 A31 2.04355 0.01194 0.00297 0.01962 0.02258 2.06613 A32 2.16907 0.00548 -0.00039 0.00783 0.00744 2.17651 A33 1.84243 0.00130 0.00173 -0.00033 0.00140 1.84383 A34 1.97109 -0.00108 0.00333 -0.01449 -0.01116 1.95993 A35 1.91395 0.00062 0.00063 -0.00022 0.00041 1.91436 A36 1.92910 -0.00083 -0.00188 0.00425 0.00237 1.93147 A37 1.90069 -0.00024 -0.00098 0.00073 -0.00025 1.90045 A38 1.90492 0.00028 -0.00282 0.01002 0.00720 1.91212 A39 1.92120 -0.00650 -0.00141 -0.00360 -0.00493 1.91627 A40 1.96521 -0.00075 0.00084 0.00557 0.00632 1.97153 A41 1.94135 0.00452 0.00686 -0.02642 -0.01959 1.92176 A42 1.81107 -0.00530 -0.00751 0.01504 0.00750 1.81856 A43 1.86265 -0.00127 0.00255 0.00037 0.00279 1.86543 A44 1.95502 0.00817 -0.00243 0.01152 0.00927 1.96428 A45 1.91337 0.01755 0.00292 0.01156 0.01444 1.92781 A46 1.91608 -0.02498 -0.00685 0.00147 -0.00530 1.91078 A47 1.93043 -0.05020 -0.00834 -0.02111 -0.02905 1.90139 A48 1.91923 0.00196 0.00945 -0.03177 -0.02232 1.89692 A49 1.93381 0.03230 0.00884 0.00152 0.01036 1.94417 A50 1.85012 0.02271 -0.00682 0.03842 0.03191 1.88203 A51 1.90776 0.01224 0.00235 0.00935 0.01161 1.91937 A52 1.90532 0.00103 0.00180 -0.00031 0.00169 1.90700 A53 1.99754 -0.00776 -0.00366 -0.00240 -0.00605 1.99149 A54 1.89052 0.00789 0.00699 -0.01327 -0.00625 1.88427 A55 1.93457 -0.01573 -0.00111 -0.01487 -0.01590 1.91867 A56 1.82386 0.00291 -0.00613 0.02104 0.01485 1.83871 A57 1.96011 0.01608 0.00277 0.00199 0.00461 1.96472 A58 1.90090 -0.01383 0.00143 -0.01812 -0.01663 1.88427 A59 1.94900 0.00334 -0.00282 0.00801 0.00522 1.95422 A60 1.86609 -0.00241 0.00009 -0.00350 -0.00335 1.86274 A61 1.87447 -0.00464 0.00436 0.00152 0.00580 1.88028 A62 1.91107 0.00125 -0.00603 0.01025 0.00423 1.91530 A63 1.84561 0.02550 0.00240 -0.00613 -0.00377 1.84184 A64 1.95304 0.00394 0.01395 -0.01393 -0.00010 1.95294 A65 1.93007 -0.01841 -0.00897 0.00677 -0.00214 1.92793 A66 1.89774 -0.01955 -0.00566 0.00281 -0.00271 1.89503 A67 1.91569 0.00308 -0.00298 0.00989 0.00693 1.92262 A68 1.91994 0.00591 0.00092 0.00078 0.00176 1.92170 A69 2.00517 0.02404 0.00573 0.00078 0.00638 2.01154 A70 1.98838 0.22842 0.01679 0.07181 0.08860 2.07699 A71 1.89027 0.00053 0.00325 -0.01007 -0.00682 1.88345 A72 1.87428 0.00139 0.00158 -0.00217 -0.00059 1.87369 A73 1.92099 -0.00339 0.00208 -0.01418 -0.01215 1.90884 A74 2.20541 -0.00127 -0.00085 -0.00369 -0.00460 2.20081 A75 2.15549 0.00470 -0.00132 0.01890 0.01753 2.17302 A76 2.04396 -0.00078 0.00200 -0.01269 -0.01069 2.03327 A77 1.87180 0.00113 0.00258 -0.00645 -0.00398 1.86782 A78 1.96064 -0.02024 0.00204 -0.01442 -0.01227 1.94838 A79 1.92778 0.03977 0.00088 -0.00451 -0.00356 1.92422 A80 1.91304 0.00565 -0.00917 0.02537 0.01622 1.92926 A81 1.85543 -0.03352 -0.00529 -0.01440 -0.01986 1.83557 A82 1.93116 0.00605 0.00805 0.01417 0.02229 1.95345 A83 1.95143 0.00419 -0.00356 0.01038 0.00675 1.95817 A84 1.97745 -0.00942 -0.00235 -0.00704 -0.00943 1.96802 A85 1.90323 -0.01116 -0.00856 0.00248 -0.00611 1.89712 A86 1.88604 0.00295 0.00235 -0.00472 -0.00220 1.88384 A87 1.94214 -0.00189 0.00562 -0.02492 -0.01919 1.92295 A88 1.79838 0.01609 0.00742 0.02354 0.03108 1.82945 A89 1.97010 -0.00234 -0.00058 0.00550 0.00495 1.97505 A90 1.87033 0.00082 -0.00012 -0.00083 -0.00094 1.86938 A91 1.92222 -0.00124 0.00385 -0.01526 -0.01141 1.91080 A92 1.89271 -0.00255 0.00072 -0.00998 -0.00927 1.88344 A93 1.86456 0.00490 0.00059 0.00455 0.00515 1.86971 A94 1.94493 0.00032 -0.00467 0.01662 0.01197 1.95690 A95 1.95096 0.01113 0.00404 -0.00724 -0.00319 1.94777 A96 1.87227 -0.00051 0.00790 -0.02368 -0.01576 1.85651 A97 1.97648 -0.00684 -0.00334 0.00605 0.00268 1.97916 A98 1.88283 -0.00184 -0.00055 0.00277 0.00226 1.88509 A99 1.95316 -0.00581 -0.00023 -0.00474 -0.00498 1.94818 A100 1.81894 0.00368 -0.00829 0.02822 0.01993 1.83887 A101 1.92752 0.03519 0.00973 -0.01005 -0.00031 1.92721 A102 1.89799 -0.04695 -0.00684 -0.01272 -0.01965 1.87834 A103 1.92324 0.01651 0.00516 0.00489 0.01014 1.93338 A104 1.88409 -0.00698 -0.00490 0.00662 0.00164 1.88573 A105 1.91222 0.00200 -0.00050 0.00615 0.00577 1.91799 A106 1.91834 -0.00062 -0.00319 0.00505 0.00188 1.92022 A107 2.03003 0.01838 -0.00075 0.00906 0.00828 2.03830 A108 2.06634 -0.00058 -0.00109 0.00421 0.00313 2.06947 A109 1.86475 0.00044 0.00369 -0.01079 -0.00711 1.85764 A110 1.88411 -0.00040 0.00401 -0.01425 -0.01023 1.87387 A111 2.21678 0.00454 0.00793 -0.01520 -0.00696 2.20982 A112 2.07025 -0.01591 -0.00880 -0.00794 -0.01732 2.05293 A113 2.41166 0.00448 0.00345 -0.01385 -0.00972 2.40194 A114 1.99506 0.01125 0.00079 0.02328 0.02435 2.01941 A115 1.61623 -0.00409 -0.00491 0.01490 0.01002 1.62625 A116 2.18795 0.02115 0.00335 0.02357 0.02692 2.21486 A117 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3.10892 0.00174 -0.00381 0.01612 0.01231 3.12123 D180 1.95879 -0.00373 -0.00841 0.00199 -0.00642 1.95237 D181 -2.26931 -0.00366 -0.01230 0.01528 0.00301 -2.26631 D182 -0.19197 -0.00137 -0.00326 -0.00319 -0.00648 -0.19845 D183 -0.05214 -0.00351 -0.01279 0.03878 0.02597 -0.02618 D184 3.14072 -0.00023 -0.01090 0.03559 0.02480 -3.11767 D185 2.83780 0.01257 0.01198 -0.00732 0.00458 2.84239 D186 1.03815 0.00200 -0.00092 0.01196 0.01105 1.04920 D187 3.11071 0.00039 -0.00380 0.01482 0.01103 3.12174 D188 -1.10367 0.00179 -0.00423 0.02052 0.01627 -1.08739 D189 3.07046 0.00329 0.00273 0.00294 0.00566 3.07613 D190 1.03820 -0.00014 -0.00240 0.00855 0.00615 1.04436 D191 -1.06087 -0.00029 -0.00009 -0.00010 -0.00021 -1.06108 D192 0.97779 0.00311 0.00040 0.00917 0.00957 0.98736 D193 -1.05447 -0.00032 -0.00473 0.01478 0.01006 -1.04441 D194 3.12964 -0.00047 -0.00242 0.00613 0.00370 3.13334 D195 -1.16358 0.00329 0.00357 0.00086 0.00443 -1.15915 D196 3.08735 -0.00014 -0.00156 0.00647 0.00492 3.09226 D197 0.98827 -0.00029 0.00075 -0.00218 -0.00144 0.98683 D198 1.03066 0.00224 -0.00105 0.00790 0.00683 1.03749 D199 -1.04392 0.00116 -0.00387 0.01469 0.01081 -1.03311 D200 -3.05995 -0.00095 -0.00463 0.01295 0.00831 -3.05164 D201 2.96093 0.00011 0.00116 -0.00367 -0.00253 2.95839 D202 -0.23275 0.00071 0.00092 -0.00050 0.00040 -0.23235 D203 -1.25816 -0.00048 0.00189 -0.00665 -0.00476 -1.26292 D204 1.83136 0.00012 0.00166 -0.00348 -0.00183 1.82952 D205 0.79407 -0.00010 0.00209 -0.00575 -0.00363 0.79044 D206 -2.39960 0.00050 0.00185 -0.00258 -0.00070 -2.40030 D207 2.87518 0.00106 -0.00801 0.02675 0.01873 2.89391 D208 0.79010 0.00221 -0.01351 0.04624 0.03273 0.82283 D209 -1.19581 0.00115 -0.00758 0.02608 0.01849 -1.17732 D210 0.86938 0.00099 -0.00593 0.02093 0.01498 0.88437 D211 -1.21569 0.00213 -0.01143 0.04042 0.02898 -1.18671 D212 3.08158 0.00108 -0.00550 0.02026 0.01474 3.09632 D213 -1.26247 -0.00089 -0.00133 0.00223 0.00091 -1.26156 D214 2.93564 0.00026 -0.00683 0.02172 0.01491 2.95054 D215 0.94972 -0.00080 -0.00090 0.00155 0.00066 0.95039 D216 -0.93385 -0.00121 0.00876 -0.03086 -0.02207 -0.95592 D217 -3.02102 -0.00069 0.00710 -0.02449 -0.01731 -3.03833 D218 1.15928 -0.00213 0.00674 -0.02762 -0.02092 1.13836 D219 -2.81617 -0.00042 0.00148 -0.00646 -0.00503 -2.82120 D220 -0.69002 -0.00232 0.00779 -0.02956 -0.02174 -0.71176 D221 1.30883 0.00045 0.00306 -0.00828 -0.00520 1.30363 D222 -0.91798 0.00025 -0.00371 0.01121 0.00750 -0.91047 D223 1.15922 -0.00004 0.00126 -0.00395 -0.00270 1.15652 D224 -3.09291 0.00101 -0.00757 0.02368 0.01611 -3.07680 D225 1.15707 -0.00063 0.00131 -0.00532 -0.00401 1.15306 D226 -3.04892 -0.00092 0.00628 -0.02049 -0.01421 -3.06313 D227 -1.01787 0.00013 -0.00255 0.00715 0.00460 -1.01327 D228 -3.10460 0.00073 -0.00468 0.01522 0.01054 -3.09406 D229 -1.02740 0.00044 0.00029 0.00005 0.00034 -1.02707 D230 1.00365 0.00149 -0.00854 0.02769 0.01914 1.02280 D231 -1.14666 0.00122 -0.00730 0.02626 0.01898 -1.12768 D232 1.03874 0.00149 -0.00663 0.02497 0.01831 1.05704 D233 3.10892 0.00139 -0.00688 0.02477 0.01791 3.12683 D234 -1.09808 0.00044 0.00973 -0.02826 -0.01858 -1.11666 D235 1.00246 -0.00169 0.00673 -0.02436 -0.01764 0.98482 D236 3.10394 -0.00099 0.00130 -0.00822 -0.00691 3.09703 D237 3.10002 0.00141 0.00389 -0.00856 -0.00470 3.09532 D238 -1.08262 -0.00072 0.00089 -0.00466 -0.00377 -1.08639 D239 1.01886 -0.00001 -0.00454 0.01148 0.00696 1.02582 D240 1.09212 -0.00020 0.01298 -0.03949 -0.02654 1.06558 D241 -3.09052 -0.00234 0.00999 -0.03560 -0.02561 -3.11613 D242 -0.98904 -0.00163 0.00456 -0.01946 -0.01488 -1.00392 D243 0.98352 0.00074 -0.00120 0.00528 0.00410 0.98762 D244 -1.17214 0.00083 -0.00396 0.01308 0.00913 -1.16301 D245 3.06176 0.00020 -0.00212 0.00582 0.00369 3.06545 D246 3.11516 0.00009 0.00051 -0.00077 -0.00025 3.11491 D247 0.02490 -0.00019 0.00068 -0.00311 -0.00244 0.02246 D248 -1.07052 0.00063 -0.00210 0.00802 0.00590 -1.06462 D249 1.05064 -0.00053 0.00151 -0.00584 -0.00432 1.04632 D250 3.13089 0.00001 -0.00021 0.00072 0.00051 3.13140 Item Value Threshold Converged? Maximum Force 0.228425 0.000450 NO RMS Force 0.014000 0.000300 NO Maximum Displacement 1.045454 0.001800 NO RMS Displacement 0.260989 0.001200 NO Predicted change in Energy=-3.341997D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:48:10 2014, MaxMem= 1048576000 cpu: 3.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.366709 0.627916 2.015035 2 6 0 -4.422660 -0.823997 0.082694 3 6 0 -5.892397 -0.411771 -0.033101 4 6 0 -6.537164 -0.360415 1.367928 5 6 0 -5.671654 0.464962 2.278637 6 1 0 -6.411911 -1.177184 -0.621614 7 1 0 -7.515800 0.118775 1.256015 8 1 0 -6.119204 0.946470 3.140760 9 1 0 -4.331120 -1.861951 0.406998 10 8 0 -3.689768 0.000011 1.002835 11 8 0 -3.681092 -0.654854 -1.101970 12 8 0 -5.962756 0.872616 -0.661294 13 1 0 -6.873242 0.993802 -0.970393 14 8 0 -6.836871 -1.661800 1.866609 15 1 0 -6.014912 -2.070282 2.182621 16 6 0 -3.378576 1.457520 2.799890 17 8 0 -3.551940 2.804138 2.872915 18 8 0 -2.378740 0.984095 3.268997 19 6 0 -4.769687 3.488732 2.552275 20 1 0 -4.471312 4.495681 2.252523 21 1 0 -5.323762 2.995416 1.749276 22 1 0 -5.400085 3.556811 3.444111 23 6 0 -2.691961 -1.320521 -3.159225 24 6 0 -0.836150 -0.912507 -1.682103 25 6 0 -1.124192 -2.115489 -0.753196 26 6 0 -2.461825 -2.786774 -1.155788 27 6 0 -3.400619 -1.830766 -1.883621 28 1 0 -2.819897 -2.046087 -3.970169 29 1 0 -1.221451 -1.760720 0.277180 30 1 0 -2.234143 -3.602707 -1.857817 31 1 0 -4.329512 -2.344608 -2.148301 32 1 0 -1.361951 -0.023130 -1.328842 33 8 0 -1.284579 -1.214213 -3.005980 34 8 0 0.538817 -0.701841 -1.735404 35 8 0 -0.090121 -3.081434 -0.720854 36 1 0 0.161635 -3.280391 -1.637616 37 8 0 -3.158558 -3.303553 -0.028113 38 1 0 -2.560261 -3.921216 0.424124 39 6 0 -3.333253 -0.008475 -3.629961 40 8 0 -4.610507 -0.235782 -3.974495 41 8 0 -2.778961 1.065508 -3.718875 42 6 0 1.290167 1.544159 -1.112850 43 6 0 3.125010 0.072763 -0.503681 44 6 0 3.559956 0.293352 -1.958593 45 6 0 2.385281 0.245448 -2.956828 46 6 0 1.031879 0.536680 -2.259714 47 1 0 1.796276 2.416582 -1.557688 48 1 0 4.252057 -0.515503 -2.213979 49 1 0 2.567726 1.039313 -3.685540 50 1 0 0.327092 0.961730 -2.975358 51 1 0 2.773516 -0.946345 -0.328110 52 8 0 2.085468 0.977354 -0.090304 53 8 0 4.207618 0.362342 0.337653 54 8 0 4.163316 1.573071 -2.083774 55 1 0 4.948461 1.563832 -1.512007 56 8 0 2.336824 -0.949437 -3.709357 57 1 0 2.193986 -1.678549 -3.085953 58 6 0 -0.032402 2.081554 -0.574138 59 8 0 -0.369538 2.214976 0.695380 60 8 0 -0.858415 2.480591 -1.388837 61 6 0 0.429392 1.852870 1.852158 62 1 0 1.364777 2.409904 1.855210 63 1 0 -0.195281 2.139631 2.697367 64 1 0 0.626839 0.782922 1.864154 65 6 0 5.834827 -1.279515 1.184218 66 6 0 7.099574 0.514221 2.125620 67 6 0 5.821975 1.287806 2.510316 68 6 0 4.628248 0.326448 2.665354 69 6 0 4.505940 -0.543820 1.407583 70 1 0 6.026006 -1.901113 2.074087 71 1 0 5.599815 1.991913 1.702266 72 1 0 4.810180 -0.328934 3.525031 73 1 0 3.687798 -1.260227 1.529843 74 1 0 7.872046 1.203794 1.774030 75 8 0 6.905512 -0.359085 1.012904 76 8 0 7.502640 -0.189504 3.276286 77 1 0 8.432325 -0.447041 3.176085 78 8 0 6.050646 2.089667 3.648743 79 1 0 6.237861 1.488796 4.388406 80 8 0 3.414551 1.003407 2.936404 81 1 0 3.288864 1.635440 2.208634 82 6 0 5.811818 -2.235218 -0.008184 83 8 0 7.032649 -2.682683 -0.308391 84 8 0 4.797175 -2.587938 -0.579446 85 6 0 7.111989 -3.618686 -1.399339 86 1 0 6.533195 -4.517865 -1.173156 87 1 0 6.731041 -3.166475 -2.318504 88 1 0 8.169444 -3.860140 -1.503408 89 6 0 -5.333142 0.876239 -4.525526 90 1 0 -4.811151 1.280886 -5.395689 91 1 0 -6.307300 0.482730 -4.816360 92 1 0 -5.453914 1.662326 -3.774545 93 19 0 -3.249329 2.404711 -1.658985 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0856975 0.0299180 0.0267784 Leave Link 202 at Thu Oct 23 02:48:10 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9043.0827378665 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 02:48:10 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= 883 RedAO= T EigKep= 1.05D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 755 760 765 771 784 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 02:48:13 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:48:13 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= 0.031041 0.070095 -0.053220 Rot= 0.999994 -0.000307 0.001813 0.002979 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.83707818323 Leave Link 401 at Thu Oct 23 02:48:32 2014, MaxMem= 1048576000 cpu: 151.4 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.83241434868 DIIS: error= 5.58D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.83241434868 IErMin= 1 ErrMin= 5.58D-03 ErrMax= 5.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-01 BMatP= 1.16D-01 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.58D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.909 Goal= None Shift= 0.000 GapD= 0.909 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.59D-04 MaxDP=3.56D-02 OVMax= 4.59D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.58D-04 CP: 9.97D-01 E= -3496.02999494804 Delta-E= -0.197580599353 Rises=F Damp=F DIIS: error= 1.64D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.02999494804 IErMin= 2 ErrMin= 1.64D-03 ErrMax= 1.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-03 BMatP= 1.16D-01 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.64D-02 Coeff-Com: -0.707D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.695D-02 0.101D+01 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=2.17D-04 MaxDP=1.91D-02 DE=-1.98D-01 OVMax= 2.41D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.17D-04 CP: 9.97D-01 9.89D-01 E= -3496.02443043308 Delta-E= 0.005564514951 Rises=F Damp=F DIIS: error= 2.92D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.02999494804 IErMin= 2 ErrMin= 1.64D-03 ErrMax= 2.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-02 BMatP= 5.05D-03 IDIUse=3 WtCom= 1.56D-01 WtEn= 8.44D-01 Coeff-Com: -0.432D-01 0.661D+00 0.382D+00 Coeff-En: 0.000D+00 0.671D+00 0.329D+00 Coeff: -0.674D-02 0.669D+00 0.337D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=1.21D-04 MaxDP=1.51D-02 DE= 5.56D-03 OVMax= 1.98D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.78D-05 CP: 9.97D-01 1.04D+00 4.89D-01 E= -3496.03505261068 Delta-E= -0.010622177593 Rises=F Damp=F DIIS: error= 3.28D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.03505261068 IErMin= 4 ErrMin= 3.28D-04 ErrMax= 3.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-04 BMatP= 5.05D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.28D-03 Coeff-Com: -0.223D-01 0.272D+00 0.150D+00 0.600D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.223D-01 0.271D+00 0.149D+00 0.602D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=2.50D-05 MaxDP=2.75D-03 DE=-1.06D-02 OVMax= 3.55D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.90D-05 CP: 9.97D-01 1.05D+00 4.53D-01 6.75D-01 E= -3496.03517077493 Delta-E= -0.000118164255 Rises=F Damp=F DIIS: error= 1.96D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.03517077493 IErMin= 5 ErrMin= 1.96D-04 ErrMax= 1.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.19D-05 BMatP= 2.10D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03 Coeff-Com: -0.687D-02 0.669D-01 0.320D-01 0.387D+00 0.521D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.271D+00 0.729D+00 Coeff: -0.686D-02 0.668D-01 0.319D-01 0.387D+00 0.521D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=9.51D-06 MaxDP=1.35D-03 DE=-1.18D-04 OVMax= 1.87D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.42D-06 CP: 9.97D-01 1.05D+00 4.59D-01 7.90D-01 6.66D-01 E= -3496.03523194266 Delta-E= -0.000061167731 Rises=F Damp=F DIIS: error= 3.61D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.03523194266 IErMin= 6 ErrMin= 3.61D-05 ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-06 BMatP= 8.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-02 0.913D-02 0.275D-02 0.142D+00 0.262D+00 0.585D+00 Coeff: -0.151D-02 0.913D-02 0.275D-02 0.142D+00 0.262D+00 0.585D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=2.79D-06 MaxDP=2.00D-04 DE=-6.12D-05 OVMax= 5.17D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.89D-06 CP: 9.97D-01 1.05D+00 4.61D-01 8.08D-01 6.95D-01 CP: 6.71D-01 E= -3496.03523460883 Delta-E= -0.000002666167 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.03523460883 IErMin= 7 ErrMin= 1.35D-05 ErrMax= 1.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-07 BMatP= 4.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-03-0.472D-02-0.317D-02 0.298D-01 0.832D-01 0.347D+00 Coeff-Com: 0.548D+00 Coeff: 0.102D-03-0.472D-02-0.317D-02 0.298D-01 0.832D-01 0.347D+00 Coeff: 0.548D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=1.23D-04 DE=-2.67D-06 OVMax= 3.50D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.45D-07 CP: 9.97D-01 1.05D+00 4.62D-01 8.09D-01 7.06D-01 CP: 7.44D-01 6.01D-01 E= -3496.03523517565 Delta-E= -0.000000566823 Rises=F Damp=F DIIS: error= 6.19D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.03523517565 IErMin= 8 ErrMin= 6.19D-06 ErrMax= 6.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 7.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-03-0.400D-02-0.229D-02 0.362D-02 0.249D-01 0.157D+00 Coeff-Com: 0.347D+00 0.474D+00 Coeff: 0.221D-03-0.400D-02-0.229D-02 0.362D-02 0.249D-01 0.157D+00 Coeff: 0.347D+00 0.474D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=4.23D-07 MaxDP=4.36D-05 DE=-5.67D-07 OVMax= 1.39D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.67D-07 CP: 9.97D-01 1.05D+00 4.62D-01 8.10D-01 7.09D-01 CP: 7.50D-01 6.69D-01 6.24D-01 E= -3496.03523527338 Delta-E= -0.000000097722 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.03523527338 IErMin= 9 ErrMin= 1.51D-06 ErrMax= 1.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-09 BMatP= 1.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.935D-04-0.131D-02-0.660D-03-0.235D-02 0.754D-03 0.284D-01 Coeff-Com: 0.940D-01 0.234D+00 0.647D+00 Coeff: 0.935D-04-0.131D-02-0.660D-03-0.235D-02 0.754D-03 0.284D-01 Coeff: 0.940D-01 0.234D+00 0.647D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=9.05D-06 DE=-9.77D-08 OVMax= 2.05D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 9.25D-08 CP: 9.97D-01 1.05D+00 4.62D-01 8.10D-01 7.10D-01 CP: 7.55D-01 6.83D-01 6.81D-01 7.73D-01 E= -3496.03523527900 Delta-E= -0.000000005626 Rises=F Damp=F DIIS: error= 6.91D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.03523527900 IErMin=10 ErrMin= 6.91D-07 ErrMax= 6.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 6.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-04-0.207D-03-0.644D-04-0.160D-02-0.237D-02-0.299D-02 Coeff-Com: 0.897D-02 0.669D-01 0.346D+00 0.586D+00 Coeff: 0.222D-04-0.207D-03-0.644D-04-0.160D-02-0.237D-02-0.299D-02 Coeff: 0.897D-02 0.669D-01 0.346D+00 0.586D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=4.77D-08 MaxDP=4.35D-06 DE=-5.63D-09 OVMax= 6.11D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.32D-08 CP: 9.97D-01 1.05D+00 4.62D-01 8.10D-01 7.10D-01 CP: 7.55D-01 6.86D-01 6.97D-01 8.37D-01 7.50D-01 E= -3496.03523528010 Delta-E= -0.000000001100 Rises=F Damp=F DIIS: error= 3.93D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.03523528010 IErMin=11 ErrMin= 3.93D-07 ErrMax= 3.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-10 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-05 0.464D-04 0.470D-04-0.671D-03-0.153D-02-0.554D-02 Coeff-Com: -0.685D-02 0.102D-01 0.128D+00 0.359D+00 0.517D+00 Coeff: 0.162D-05 0.464D-04 0.470D-04-0.671D-03-0.153D-02-0.554D-02 Coeff: -0.685D-02 0.102D-01 0.128D+00 0.359D+00 0.517D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=3.31D-06 DE=-1.10D-09 OVMax= 3.14D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 9.97D-01 1.05D+00 4.62D-01 8.10D-01 7.10D-01 CP: 7.55D-01 6.87D-01 7.00D-01 8.60D-01 8.00D-01 CP: 6.37D-01 E= -3496.03523528021 Delta-E= -0.000000000109 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.03523528021 IErMin=12 ErrMin= 1.72D-07 ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-11 BMatP= 2.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-05 0.573D-04 0.378D-04-0.222D-03-0.669D-03-0.314D-02 Coeff-Com: -0.562D-02-0.238D-02 0.356D-01 0.151D+00 0.326D+00 0.499D+00 Coeff: -0.183D-05 0.573D-04 0.378D-04-0.222D-03-0.669D-03-0.314D-02 Coeff: -0.562D-02-0.238D-02 0.356D-01 0.151D+00 0.326D+00 0.499D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=6.80D-09 MaxDP=1.05D-06 DE=-1.09D-10 OVMax= 1.19D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 4.92D-09 CP: 9.97D-01 1.05D+00 4.62D-01 8.10D-01 7.10D-01 CP: 7.55D-01 6.87D-01 7.01D-01 8.64D-01 8.13D-01 CP: 6.87D-01 6.57D-01 E= -3496.03523528012 Delta-E= 0.000000000096 Rises=F Damp=F DIIS: error= 4.51D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -3496.03523528021 IErMin=13 ErrMin= 4.51D-08 ErrMax= 4.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-12 BMatP= 3.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-05 0.263D-04 0.141D-04-0.240D-04-0.152D-03-0.980D-03 Coeff-Com: -0.227D-02-0.313D-02-0.359D-03 0.303D-01 0.109D+00 0.303D+00 Coeff-Com: 0.565D+00 Coeff: -0.132D-05 0.263D-04 0.141D-04-0.240D-04-0.152D-03-0.980D-03 Coeff: -0.227D-02-0.313D-02-0.359D-03 0.303D-01 0.109D+00 0.303D+00 Coeff: 0.565D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=2.58D-09 MaxDP=3.45D-07 DE= 9.64D-11 OVMax= 3.74D-07 SCF Done: E(RB3LYP) = -3496.03523528 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0074 KE= 3.470388565681D+03 PE=-2.625876070218D+04 EE= 1.024925416335D+04 Leave Link 502 at Thu Oct 23 02:54:27 2014, MaxMem= 1048576000 cpu: 2832.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 02:54:28 2014, MaxMem= 1048576000 cpu: 5.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 02:54:28 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 02:55:48 2014, MaxMem= 1048576000 cpu: 637.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-4.93934594D+00 3.61864602D-01-2.30484623D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000961961 -0.003469984 0.003921375 2 6 0.000782036 0.003948881 0.006492944 3 6 0.003005623 -0.000336604 -0.001307424 4 6 -0.000110400 -0.002588869 0.002934978 5 6 0.001182435 0.000136431 -0.001099996 6 1 0.000115353 0.000534989 -0.002041553 7 1 -0.000312097 0.000630483 0.000288290 8 1 0.000376153 0.000644219 -0.000091591 9 1 -0.005320582 0.003741288 0.003291276 10 8 -0.003362954 0.006776135 -0.002635357 11 8 -0.005569138 0.001477524 -0.006395948 12 8 0.002925628 0.001182020 -0.003348132 13 1 -0.000441862 0.001150690 0.000664591 14 8 0.000650629 -0.000205818 -0.002889024 15 1 -0.000257769 0.000863210 0.002032742 16 6 -0.001944807 0.011710804 -0.001369503 17 8 -0.002039747 -0.005361293 0.001317795 18 8 0.005320621 -0.007379940 0.001318754 19 6 -0.000373587 0.001064609 -0.000802170 20 1 -0.000426485 -0.000195255 0.000033300 21 1 0.000408036 0.000689835 -0.000368664 22 1 -0.000445788 -0.000255148 -0.000013611 23 6 0.007336745 -0.003012366 -0.000376435 24 6 0.007004190 0.002662570 0.001592244 25 6 0.000654377 0.000080303 0.000629882 26 6 -0.000812294 -0.000060366 -0.000566566 27 6 0.002206460 0.001277087 -0.000121105 28 1 -0.003744206 -0.000434311 0.001261367 29 1 0.000310945 0.001926774 -0.000553447 30 1 0.001235407 -0.000093730 -0.000629073 31 1 -0.001360263 0.000958921 -0.000244066 32 1 -0.000091994 -0.000698714 0.001594296 33 8 -0.004243183 0.000600055 -0.005481480 34 8 -0.001186314 -0.005334404 0.003961136 35 8 -0.000376251 0.000474868 0.000295157 36 1 0.000703786 -0.000134557 -0.000214632 37 8 0.005490021 -0.008895821 -0.001769376 38 1 0.000320470 -0.001059815 0.000721727 39 6 -0.004731495 -0.011746024 -0.006088315 40 8 0.004899953 -0.000806657 -0.000083536 41 8 0.001436405 0.001187128 -0.002369499 42 6 0.000741940 -0.004031163 0.002243789 43 6 -0.000524502 0.002145467 0.006281143 44 6 -0.000374554 -0.000256827 0.003339477 45 6 -0.003769664 -0.003218527 -0.001690800 46 6 0.000211795 0.004694060 -0.003207246 47 1 -0.000049255 -0.000116801 -0.000342767 48 1 0.002064289 -0.000107508 -0.000976211 49 1 0.000236274 0.001097005 0.000780923 50 1 -0.001602511 -0.001447815 -0.000468845 51 1 0.000010383 -0.001577314 -0.002458144 52 8 -0.003431648 0.001241978 -0.005018274 53 8 0.005791222 -0.005388254 -0.007147060 54 8 0.001333760 -0.000719046 -0.002457854 55 1 -0.000731254 0.001461099 0.002295629 56 8 0.001593109 0.001265749 0.000831896 57 1 -0.002276200 -0.000139402 0.000383588 58 6 -0.002162432 0.007487542 0.004035080 59 8 0.003555139 -0.003513154 0.002040566 60 8 0.006771075 0.001285244 -0.007255285 61 6 0.000236169 -0.000392723 0.005371160 62 1 -0.001381001 0.000785613 -0.000601541 63 1 0.000448644 -0.001100639 -0.000407456 64 1 0.000408276 0.001139813 0.000537809 65 6 0.000015100 0.000055264 -0.000329791 66 6 -0.000253886 -0.003427312 -0.002871938 67 6 0.001721132 0.001662494 0.001624510 68 6 -0.000803656 0.000262774 0.002638782 69 6 0.000092638 0.000831137 0.002730208 70 1 -0.000558281 -0.000122154 0.000306136 71 1 0.000000278 -0.001064928 -0.001060496 72 1 -0.000943136 0.000326198 0.000736708 73 1 -0.000087254 -0.000552553 0.000082126 74 1 0.001040349 0.000799323 0.001993015 75 8 -0.000634386 0.003627342 -0.000223386 76 8 -0.000356668 0.000321698 0.001386248 77 1 -0.000346183 -0.000986249 -0.000601409 78 8 -0.002252241 0.000079726 -0.000545064 79 1 0.002252102 -0.000201673 -0.000188975 80 8 0.001839060 0.000548779 -0.000118126 81 1 0.000458313 -0.002001812 -0.000782360 82 6 0.000322198 0.000055622 -0.001367972 83 8 0.000839606 0.001591212 0.001545359 84 8 -0.001364881 0.001056233 0.000339056 85 6 -0.000190334 -0.001335543 -0.001448288 86 1 -0.000108449 0.000201107 0.000035397 87 1 -0.000143113 0.000110882 0.000202101 88 1 0.000001341 0.000466561 0.000573015 89 6 -0.002610241 0.002147418 -0.002572140 90 1 0.000270657 -0.000127067 0.000178892 91 1 0.000551565 -0.000003928 0.000552663 92 1 -0.001273265 0.000084263 0.000073593 93 19 -0.012829523 0.003351639 0.009511209 ------------------------------------------------------------------- Cartesian Forces: Max 0.012829523 RMS 0.002797623 Leave Link 716 at Thu Oct 23 02:55:48 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.044149496 RMS 0.006842050 Search for a local minimum. Step number 6 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .68420D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.16D-02 DEPred=-3.34D-02 R= 3.49D-01 Trust test= 3.49D-01 RLast= 3.59D-01 DXMaxT set to 2.52D-01 ITU= 0 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00283 0.00295 0.00313 0.00361 0.00405 Eigenvalues --- 0.00488 0.00524 0.00541 0.00555 0.00720 Eigenvalues --- 0.00737 0.00746 0.00844 0.00904 0.01009 Eigenvalues --- 0.01038 0.01078 0.01173 0.01221 0.01304 Eigenvalues --- 0.01334 0.01378 0.01479 0.01486 0.01497 Eigenvalues --- 0.01503 0.01511 0.01514 0.01544 0.01553 Eigenvalues --- 0.01589 0.01606 0.01663 0.01694 0.01707 Eigenvalues --- 0.01708 0.01710 0.01721 0.01767 0.01805 Eigenvalues --- 0.01896 0.02091 0.02201 0.02261 0.02353 Eigenvalues --- 0.02455 0.02748 0.02978 0.03060 0.03200 Eigenvalues --- 0.03220 0.03542 0.04218 0.04264 0.04286 Eigenvalues --- 0.04353 0.04376 0.04477 0.04488 0.04621 Eigenvalues --- 0.04705 0.04807 0.04839 0.04882 0.04941 Eigenvalues --- 0.04985 0.05042 0.05086 0.05245 0.05265 Eigenvalues --- 0.05398 0.05424 0.05442 0.05489 0.05556 Eigenvalues --- 0.05589 0.06066 0.06274 0.06318 0.06417 Eigenvalues --- 0.06511 0.06535 0.06598 0.06613 0.06744 Eigenvalues --- 0.06829 0.06949 0.07030 0.07085 0.07160 Eigenvalues --- 0.07196 0.07254 0.07389 0.07524 0.07917 Eigenvalues --- 0.08331 0.08426 0.09250 0.09689 0.09768 Eigenvalues --- 0.09973 0.10144 0.10253 0.10282 0.10293 Eigenvalues --- 0.10424 0.10733 0.10743 0.10776 0.10878 Eigenvalues --- 0.10960 0.11094 0.11472 0.12227 0.12720 Eigenvalues --- 0.13633 0.14762 0.15134 0.15288 0.15695 Eigenvalues --- 0.15989 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16109 0.16366 0.16450 0.16903 0.17031 Eigenvalues --- 0.17370 0.17613 0.17682 0.18114 0.18199 Eigenvalues --- 0.18898 0.19356 0.19387 0.19701 0.19814 Eigenvalues --- 0.19983 0.20104 0.20402 0.20465 0.21148 Eigenvalues --- 0.21460 0.23076 0.24075 0.24538 0.24641 Eigenvalues --- 0.24868 0.24938 0.24956 0.24982 0.24985 Eigenvalues --- 0.24993 0.24996 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25183 0.25476 0.25620 Eigenvalues --- 0.25891 0.26214 0.26271 0.26277 0.26471 Eigenvalues --- 0.26636 0.26710 0.26779 0.27027 0.27218 Eigenvalues --- 0.28771 0.29424 0.29654 0.30183 0.31041 Eigenvalues --- 0.31350 0.31365 0.31471 0.31567 0.31578 Eigenvalues --- 0.31607 0.31674 0.31726 0.31820 0.31882 Eigenvalues --- 0.31905 0.31926 0.31971 0.32003 0.32019 Eigenvalues --- 0.32051 0.32131 0.32231 0.33677 0.33748 Eigenvalues --- 0.34032 0.34059 0.34160 0.34178 0.34194 Eigenvalues --- 0.34224 0.34228 0.34239 0.34262 0.34445 Eigenvalues --- 0.34460 0.36751 0.39866 0.39999 0.40449 Eigenvalues --- 0.40717 0.41068 0.41228 0.41341 0.41537 Eigenvalues --- 0.41865 0.42411 0.42869 0.43268 0.43383 Eigenvalues --- 0.43466 0.43592 0.43802 0.43981 0.44783 Eigenvalues --- 0.45098 0.45427 0.45645 0.45752 0.45819 Eigenvalues --- 0.45886 0.45987 0.47344 0.49474 0.51951 Eigenvalues --- 0.53205 0.53882 0.54720 0.55625 0.56652 Eigenvalues --- 0.57661 0.57677 0.57741 0.57823 0.58007 Eigenvalues --- 0.58142 0.58206 0.70720 0.79919 0.96196 Eigenvalues --- 0.96976 1.01433 2.68026 RFO step: Lambda=-9.09611708D-02 EMin= 2.82838719D-03 Quartic linear search produced a step of -0.31896. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.632 Iteration 1 RMS(Cart)= 0.30741915 RMS(Int)= 0.01225812 Iteration 2 RMS(Cart)= 0.30903868 RMS(Int)= 0.00572455 Iteration 3 RMS(Cart)= 0.01903364 RMS(Int)= 0.00025356 Iteration 4 RMS(Cart)= 0.00005087 RMS(Int)= 0.00025294 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00025294 ITry= 1 IFail=0 DXMaxC= 3.18D+00 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.30693459 RMS(Int)= 0.01046886 Iteration 2 RMS(Cart)= 0.25293717 RMS(Int)= 0.00380757 Iteration 3 RMS(Cart)= 0.01246672 RMS(Int)= 0.00020651 Iteration 4 RMS(Cart)= 0.00002066 RMS(Int)= 0.00020637 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00020637 ITry= 2 IFail=0 DXMaxC= 2.88D+00 DCOld= 3.18D+00 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 2.53457 -0.00221 -0.00093 -0.00283 -0.00348 2.53109 R2 2.58904 0.00010 0.00147 -0.00386 -0.00199 2.58704 R3 2.85383 0.00053 -0.00262 0.00280 -0.00010 2.85373 R4 2.89287 -0.00426 0.00182 -0.00394 -0.00175 2.89112 R5 2.06223 -0.00303 0.00382 -0.01746 -0.01189 2.05034 R6 2.71410 0.00150 0.00042 0.01190 0.01114 2.72523 R7 2.66040 0.00440 0.00125 0.01738 0.01690 2.67730 R8 2.91609 0.00230 0.00320 0.00057 0.00373 2.91982 R9 2.07190 0.00067 0.00190 -0.00418 -0.00186 2.07004 R10 2.70517 0.00315 -0.00121 0.00576 0.00398 2.70915 R11 2.84072 -0.00006 -0.00024 -0.00058 -0.00077 2.83995 R12 2.06998 0.00052 0.00212 -0.00454 -0.00197 2.06802 R13 2.69384 -0.00098 -0.00268 0.00716 0.00377 2.69761 R14 2.04877 0.00006 0.00116 -0.00317 -0.00169 2.04708 R15 2.72043 0.01332 -0.00021 0.02057 0.01830 2.73872 R16 1.83139 0.00035 -0.00216 0.00887 0.00582 1.83721 R17 1.83444 0.00008 -0.00208 0.00816 0.00527 1.83970 R18 2.56945 -0.00366 0.00437 -0.00515 -0.00027 2.56918 R19 2.27071 0.00785 0.00141 0.00395 0.00497 2.27568 R20 2.70857 0.00159 -0.00181 0.01111 0.00819 2.71676 R21 2.06389 -0.00031 0.00055 -0.00101 -0.00036 2.06353 R22 2.06592 -0.00025 0.00081 -0.00207 -0.00105 2.06487 R23 2.06786 0.00023 0.00031 -0.00004 0.00027 2.06812 R24 2.92127 -0.00084 -0.00049 0.00130 0.00073 2.92200 R25 2.07047 -0.00021 0.00224 -0.00576 -0.00295 2.06753 R26 2.68282 -0.00492 -0.00093 0.00042 -0.00045 2.68237 R27 2.89955 -0.00413 -0.00092 -0.00584 -0.00618 2.89337 R28 2.92328 -0.00683 -0.00081 -0.00929 -0.00895 2.91433 R29 2.06340 -0.00001 0.00177 -0.00476 -0.00251 2.06088 R30 2.70222 0.01217 -0.00069 0.01569 0.01328 2.71550 R31 2.63056 -0.00671 0.00184 -0.00132 0.00066 2.63122 R32 2.92875 0.00358 0.00270 0.00428 0.00662 2.93537 R33 2.06750 0.00007 0.00213 -0.00538 -0.00271 2.06479 R34 2.67475 0.00001 -0.00219 0.00616 0.00336 2.67810 R35 2.88146 0.01597 0.00573 0.02503 0.02796 2.90942 R36 2.07907 0.00073 0.00200 -0.00412 -0.00170 2.07737 R37 2.68856 -0.00006 -0.00102 0.00345 0.00208 2.69064 R38 2.06744 0.00076 0.00249 -0.00467 -0.00171 2.06573 R39 2.70696 -0.00014 -0.00162 0.00856 0.00609 2.71305 R40 1.83548 0.00041 -0.00199 0.00847 0.00563 1.84111 R41 1.83604 0.00121 -0.00224 0.01026 0.00700 1.84304 R42 2.53657 -0.00150 0.00328 -0.00811 -0.00402 2.53255 R43 2.29007 0.00189 0.00080 -0.00130 -0.00037 2.28970 R44 2.71386 0.00385 -0.00326 0.01154 0.00712 2.72098 R45 2.92574 0.01827 -0.00070 0.02538 0.02209 2.94782 R46 2.08312 0.00002 0.00212 -0.00482 -0.00223 2.08089 R47 2.67206 0.00200 0.00048 0.00960 0.00915 2.68121 R48 2.88342 0.01215 -0.00147 0.01485 0.01189 2.89532 R49 2.89973 -0.00372 0.00318 -0.01838 -0.01343 2.88630 R50 2.06401 0.00107 0.00282 -0.00519 -0.00185 2.06215 R51 2.71872 0.00195 -0.00110 0.01712 0.01432 2.73304 R52 2.64814 0.00275 0.00176 0.00877 0.00965 2.65779 R53 2.91449 -0.00194 0.00415 -0.01068 -0.00543 2.90905 R54 2.06877 0.00161 0.00228 -0.00324 -0.00064 2.06813 R55 2.68407 0.00094 -0.00116 0.00427 0.00269 2.68676 R56 2.92906 -0.00102 0.00083 -0.00209 -0.00099 2.92807 R57 2.06537 0.00032 0.00243 -0.00602 -0.00299 2.06237 R58 2.67007 -0.00158 -0.00150 0.00265 0.00088 2.67095 R59 2.06105 0.00078 0.00293 -0.00572 -0.00222 2.05883 R60 2.70889 0.00213 -0.00094 0.00623 0.00467 2.71356 R61 1.83552 0.00075 -0.00231 0.00972 0.00644 1.84196 R62 1.83278 0.00068 -0.00186 0.00806 0.00539 1.83817 R63 2.49497 0.00554 0.00506 0.00284 0.00762 2.50259 R64 2.31849 0.01195 0.00273 0.00078 0.00472 2.32321 R65 6.44448 -0.00552 -0.01780 -0.02740 -0.04424 6.40024 R66 2.74339 0.00364 -0.00547 0.01702 0.00985 2.75323 R67 4.54918 0.01538 -0.03038 0.03916 0.00671 4.55589 R68 2.05732 -0.00079 0.00167 -0.00722 -0.00483 2.05250 R69 2.05870 -0.00086 0.00057 -0.00201 -0.00124 2.05746 R70 2.05617 -0.00104 0.00134 -0.00465 -0.00285 2.05333 R71 2.90126 -0.00249 0.00210 -0.01051 -0.00736 2.89390 R72 2.08282 0.00022 0.00192 -0.00461 -0.00223 2.08059 R73 2.68774 0.00022 0.00008 -0.00036 -0.00024 2.68750 R74 2.88808 -0.00123 -0.00136 -0.00249 -0.00360 2.88448 R75 2.91452 -0.00006 0.00168 -0.00419 -0.00209 2.91243 R76 2.06650 0.00060 0.00232 -0.00463 -0.00184 2.06466 R77 2.69805 -0.00166 -0.00104 0.00387 0.00246 2.70051 R78 2.66024 0.00077 -0.00105 0.00488 0.00335 2.66358 R79 2.91118 0.00125 0.00124 -0.00225 -0.00079 2.91039 R80 2.06842 0.00010 0.00213 -0.00544 -0.00277 2.06566 R81 2.66665 -0.00066 -0.00133 0.00340 0.00174 2.66838 R82 2.89955 0.00145 0.00243 -0.00302 -0.00030 2.89925 R83 2.07153 0.00023 0.00212 -0.00498 -0.00237 2.06916 R84 2.67568 -0.00284 -0.00216 -0.00021 -0.00236 2.67333 R85 2.06797 0.00044 0.00239 -0.00564 -0.00269 2.06528 R86 1.83282 -0.00001 -0.00232 0.00846 0.00529 1.83811 R87 1.83527 0.00042 -0.00204 0.00852 0.00563 1.84090 R88 1.83694 -0.00078 -0.00176 0.00382 0.00168 1.83862 R89 2.52176 -0.00018 0.00313 -0.00753 -0.00365 2.51811 R90 2.29915 0.00067 0.00028 0.00013 0.00039 2.29954 R91 2.72053 0.00083 -0.00389 0.00964 0.00479 2.72531 R92 2.06550 -0.00010 0.00033 -0.00077 -0.00037 2.06514 R93 2.06532 -0.00007 0.00035 -0.00075 -0.00033 2.06500 R94 2.05914 -0.00016 0.00054 -0.00117 -0.00052 2.05862 R95 2.06439 -0.00006 0.00033 -0.00096 -0.00054 2.06385 R96 2.06008 -0.00064 0.00042 -0.00161 -0.00103 2.05905 R97 2.06706 0.00025 0.00044 -0.00016 0.00030 2.06736 A1 2.17760 -0.00067 0.00040 -0.00218 -0.00156 2.17604 A2 2.21581 -0.00027 -0.00286 0.00403 0.00077 2.21658 A3 1.88855 0.00093 0.00261 -0.00185 0.00095 1.88950 A4 1.93814 0.00118 0.00599 -0.00659 0.00009 1.93823 A5 1.96480 -0.00080 0.00114 -0.00835 -0.00633 1.95847 A6 1.99294 -0.01121 -0.00717 -0.01427 -0.01997 1.97297 A7 1.88862 -0.00093 -0.00052 0.00484 0.00383 1.89245 A8 1.89669 0.00611 0.00401 0.01124 0.01403 1.91073 A9 1.77357 0.00652 -0.00410 0.01617 0.01036 1.78393 A10 1.91924 -0.00075 0.00073 0.00214 0.00266 1.92190 A11 1.88340 0.00099 0.00067 -0.00068 0.00009 1.88349 A12 1.89862 -0.00280 -0.00392 -0.00045 -0.00435 1.89427 A13 1.88871 -0.00050 0.00285 -0.00094 0.00199 1.89070 A14 1.92626 0.00339 0.00049 0.00255 0.00283 1.92909 A15 1.94714 -0.00038 -0.00081 -0.00263 -0.00317 1.94397 A16 1.90471 0.00112 0.00074 0.00633 0.00647 1.91118 A17 1.87035 0.00037 0.00437 -0.00247 0.00212 1.87248 A18 1.95527 -0.00129 -0.00020 -0.00223 -0.00219 1.95308 A19 1.91356 -0.00049 -0.00018 0.00007 -0.00009 1.91347 A20 1.99365 -0.00005 -0.00110 -0.00354 -0.00432 1.98933 A21 1.82066 0.00032 -0.00342 0.00154 -0.00203 1.81863 A22 2.10345 -0.00014 0.00074 -0.00275 -0.00176 2.10169 A23 2.09898 -0.00054 0.00149 -0.00222 -0.00049 2.09849 A24 2.08051 0.00067 -0.00228 0.00497 0.00220 2.08271 A25 2.07617 0.00091 0.00019 0.00880 0.00811 2.08428 A26 2.05035 0.04314 0.00346 0.06920 0.06574 2.11609 A27 1.87374 0.00126 0.00006 0.00454 0.00415 1.87789 A28 1.89654 -0.00009 0.00146 0.00010 0.00155 1.89809 A29 2.08122 0.00003 0.00329 -0.01416 -0.00947 2.07174 A30 2.13046 -0.00530 0.00425 -0.02156 -0.01518 2.11528 A31 2.06613 0.00545 -0.00720 0.03678 0.02589 2.09202 A32 2.17651 0.00110 -0.00237 0.00931 0.00600 2.18251 A33 1.84383 0.00037 -0.00045 0.00546 0.00446 1.84829 A34 1.95993 0.00003 0.00356 -0.00439 -0.00039 1.95954 A35 1.91436 0.00036 -0.00013 0.00252 0.00213 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1.03542 0.00046 0.00124 0.00046 0.00154 1.03696 D102 -3.14158 -0.00333 -0.00127 -0.01941 -0.01887 3.12274 D103 -3.05460 0.01025 -0.00711 0.02128 0.01242 -3.04218 D104 -1.02877 0.00114 -0.00509 0.00792 0.00205 -1.02672 D105 1.07742 -0.00265 -0.00760 -0.01195 -0.01836 1.05906 D106 1.17265 0.01135 -0.00515 0.02899 0.02137 1.19402 D107 -3.08470 0.00225 -0.00313 0.01563 0.01099 -3.07371 D108 -0.97852 -0.00154 -0.00564 -0.00424 -0.00941 -0.98793 D109 -0.98602 0.00503 -0.00288 0.01778 0.01284 -0.97318 D110 3.12775 -0.00527 0.00135 -0.01409 -0.01118 3.11658 D111 1.10608 -0.00024 0.00180 -0.00574 -0.00323 1.10285 D112 1.65107 0.04076 -0.00400 0.17373 0.15244 1.80351 D113 -2.57762 0.03582 -0.00084 0.16201 0.14488 -2.43275 D114 -0.47781 0.03078 0.00041 0.13022 0.11762 -0.36019 D115 -3.07071 0.00173 -0.00120 0.00821 0.00630 -3.06441 D116 0.03820 -0.00110 -0.00722 -0.01226 -0.01836 0.01984 D117 0.97510 -0.00023 0.00300 -0.00196 0.00123 0.97633 D118 3.06160 -0.00039 0.00161 -0.00072 0.00097 3.06257 D119 -1.14248 -0.00120 -0.00039 -0.00096 -0.00123 -1.14372 D120 3.00603 -0.00058 0.00481 -0.00668 -0.00140 3.00463 D121 0.95610 0.00244 -0.00251 0.01383 0.00978 0.96588 D122 -1.13922 0.00274 -0.00040 0.02536 0.02243 -1.11679 D123 0.89294 0.00368 0.00801 0.01166 0.01844 0.91138 D124 -1.15700 0.00670 0.00070 0.03217 0.02963 -1.12737 D125 3.03087 0.00700 0.00281 0.04370 0.04227 3.07314 D126 -1.28979 0.01080 0.01357 0.00019 0.01359 -1.27620 D127 2.94346 0.01382 0.00625 0.02070 0.02478 2.96823 D128 0.84814 0.01412 0.00836 0.03223 0.03742 0.88556 D129 0.63593 -0.00672 0.00010 -0.02017 -0.01812 0.61781 D130 -1.44102 0.00751 -0.00056 0.00316 0.00216 -1.43886 D131 2.80232 0.02569 -0.00084 0.04165 0.03647 2.83879 D132 2.34967 -0.00035 0.00326 0.01030 0.01240 2.36207 D133 -0.84287 0.00018 0.00253 0.00979 0.01169 -0.83118 D134 -0.38102 0.00009 -0.00588 -0.00783 -0.01354 -0.39457 D135 -1.92570 0.00603 0.00876 0.02229 0.02869 -1.89701 D136 1.16495 0.00656 0.00803 0.02178 0.02798 1.19293 D137 1.62680 0.00648 -0.00037 0.00416 0.00274 1.62954 D138 0.16983 -0.00423 0.00251 -0.00373 -0.00057 0.16926 D139 -3.02271 -0.00370 0.00178 -0.00424 -0.00128 -3.02399 D140 -2.56086 -0.00379 -0.00662 -0.02186 -0.02652 -2.58738 D141 1.18715 -0.00142 0.00345 0.00056 0.00396 1.19111 D142 -0.88625 0.00018 0.00053 0.00737 0.00712 -0.87913 D143 -3.01190 0.00040 0.00285 0.00983 0.01166 -3.00023 D144 -0.94442 -0.00230 0.00191 0.00824 0.00945 -0.93497 D145 -3.01781 -0.00071 -0.00101 0.01505 0.01260 -3.00521 D146 1.13972 -0.00049 0.00131 0.01751 0.01715 1.15687 D147 -2.96504 -0.00453 0.01115 -0.02216 -0.00879 -2.97383 D148 1.24475 -0.00294 0.00822 -0.01535 -0.00563 1.23912 D149 -0.88090 -0.00272 0.01054 -0.01289 -0.00109 -0.88199 D150 0.40000 0.00526 0.00030 0.00578 0.00558 0.40558 D151 -1.77289 0.00413 0.00049 0.01304 0.01235 -1.76054 D152 2.46076 -0.00115 -0.00191 -0.01169 -0.01263 2.44812 D153 -2.35286 -0.00133 0.00782 0.01385 0.02011 -2.33275 D154 -0.20060 -0.00314 0.01049 -0.00524 0.00561 -0.19499 D155 1.82201 0.00361 0.00876 0.02506 0.03166 1.85368 D156 0.38672 -0.00069 -0.00209 0.00103 -0.00126 0.38546 D157 2.43871 0.00192 0.00066 0.00725 0.00714 2.44586 D158 -1.83150 0.00184 -0.00441 0.00449 -0.00044 -1.83194 D159 2.45197 -0.00177 -0.00071 -0.00377 -0.00415 2.44782 D160 -1.77922 0.00084 0.00204 0.00245 0.00426 -1.77496 D161 0.23375 0.00076 -0.00303 -0.00031 -0.00332 0.23043 D162 -1.72089 -0.00167 -0.00454 -0.00222 -0.00658 -1.72746 D163 0.33111 0.00094 -0.00179 0.00401 0.00183 0.33294 D164 2.34408 0.00086 -0.00687 0.00125 -0.00575 2.33833 D165 1.08183 -0.00136 0.00823 -0.00263 0.00587 1.08770 D166 -3.05347 -0.00169 0.00745 0.00305 0.01021 -3.04326 D167 -0.99034 -0.00161 0.00788 0.00138 0.00911 -0.98123 D168 -1.50381 0.00436 -0.00505 -0.00300 -0.00781 -1.51162 D169 0.57736 0.00303 -0.00172 0.00236 0.00022 0.57758 D170 2.67127 0.00958 -0.00462 0.01557 0.00926 2.68053 D171 2.74468 0.00022 -0.01130 -0.01143 -0.02156 2.72312 D172 -1.45734 -0.00111 -0.00797 -0.00607 -0.01353 -1.47086 D173 0.63658 0.00544 -0.01087 0.00714 -0.00449 0.63209 D174 0.73110 0.00070 -0.00408 -0.00549 -0.00902 0.72208 D175 2.81227 -0.00062 -0.00075 -0.00013 -0.00099 2.81128 D176 -1.37700 0.00593 -0.00364 0.01308 0.00805 -1.36895 D177 1.09781 0.00235 -0.00565 0.00706 0.00075 1.09856 D178 -1.12019 -0.00037 -0.00768 -0.00794 -0.01485 -1.13504 D179 3.12123 0.00187 -0.00393 0.00188 -0.00226 3.11898 D180 1.95237 -0.00146 0.00205 -0.00877 -0.00580 1.94657 D181 -2.26631 -0.00181 -0.00096 -0.00979 -0.00981 -2.27612 D182 -0.19845 0.00017 0.00207 0.00018 0.00223 -0.19621 D183 -0.02618 -0.00241 -0.00828 -0.00489 -0.01228 -0.03845 D184 -3.11767 -0.00287 -0.00791 -0.00263 -0.01033 -3.12800 D185 2.84239 0.01110 -0.00146 0.02365 0.01947 2.86186 D186 1.04920 0.00145 -0.00353 0.00427 0.00031 1.04951 D187 3.12174 0.00094 -0.00352 -0.00041 -0.00391 3.11784 D188 -1.08739 0.00133 -0.00519 0.00362 -0.00190 -1.08930 D189 3.07613 0.00265 -0.00181 0.00944 0.00670 3.08283 D190 1.04436 0.00000 -0.00196 -0.00150 -0.00332 1.04103 D191 -1.06108 -0.00002 0.00007 -0.00152 -0.00129 -1.06236 D192 0.98736 0.00245 -0.00305 0.00793 0.00409 0.99146 D193 -1.04441 -0.00020 -0.00321 -0.00301 -0.00593 -1.05034 D194 3.13334 -0.00022 -0.00118 -0.00303 -0.00390 3.12945 D195 -1.15915 0.00296 -0.00141 0.01077 0.00829 -1.15086 D196 3.09226 0.00031 -0.00157 -0.00017 -0.00174 3.09053 D197 0.98683 0.00029 0.00046 -0.00019 0.00030 0.98713 D198 1.03749 0.00180 -0.00218 0.00459 0.00196 1.03945 D199 -1.03311 0.00099 -0.00345 0.00108 -0.00248 -1.03558 D200 -3.05164 -0.00046 -0.00265 -0.00500 -0.00715 -3.05879 D201 2.95839 0.00006 0.00081 0.00038 0.00116 2.95955 D202 -0.23235 0.00045 -0.00013 0.00156 0.00130 -0.23105 D203 -1.26292 -0.00027 0.00152 -0.00003 0.00149 -1.26143 D204 1.82952 0.00012 0.00058 0.00116 0.00162 1.83115 D205 0.79044 -0.00022 0.00116 0.00180 0.00276 0.79320 D206 -2.40030 0.00017 0.00022 0.00298 0.00290 -2.39741 D207 2.89391 0.00102 -0.00597 -0.00253 -0.00825 2.88566 D208 0.82283 0.00116 -0.01044 -0.00207 -0.01230 0.81053 D209 -1.17732 0.00097 -0.00590 -0.00217 -0.00784 -1.18517 D210 0.88437 0.00089 -0.00478 -0.00133 -0.00597 0.87840 D211 -1.18671 0.00103 -0.00924 -0.00087 -0.01002 -1.19673 D212 3.09632 0.00084 -0.00470 -0.00097 -0.00556 3.09076 D213 -1.26156 0.00073 -0.00029 -0.00594 -0.00565 -1.26721 D214 2.95054 0.00087 -0.00475 -0.00548 -0.00970 2.94084 D215 0.95039 0.00068 -0.00021 -0.00558 -0.00524 0.94515 D216 -0.95592 -0.00087 0.00704 0.00168 0.00854 -0.94738 D217 -3.03833 -0.00075 0.00552 0.00323 0.00839 -3.02994 D218 1.13836 -0.00104 0.00667 -0.00213 0.00477 1.14313 D219 -2.82120 -0.00075 0.00160 0.00020 0.00180 -2.81939 D220 -0.71176 -0.00101 0.00693 -0.00347 0.00379 -0.70797 D221 1.30363 -0.00033 0.00166 0.00369 0.00498 1.30861 D222 -0.91047 0.00025 -0.00239 -0.00130 -0.00356 -0.91403 D223 1.15652 0.00072 0.00086 0.00071 0.00150 1.15802 D224 -3.07680 0.00087 -0.00514 -0.00034 -0.00543 -3.08223 D225 1.15306 -0.00026 0.00128 -0.00157 -0.00013 1.15293 D226 -3.06313 0.00021 0.00453 0.00044 0.00492 -3.05821 D227 -1.01327 0.00036 -0.00147 -0.00061 -0.00201 -1.01528 D228 -3.09406 0.00013 -0.00336 -0.00019 -0.00352 -3.09759 D229 -1.02707 0.00059 -0.00011 0.00182 0.00153 -1.02553 D230 1.02280 0.00075 -0.00611 0.00078 -0.00540 1.01739 D231 -1.12768 0.00116 -0.00605 -0.00067 -0.00666 -1.13434 D232 1.05704 0.00125 -0.00584 0.00065 -0.00524 1.05180 D233 3.12683 0.00150 -0.00571 0.00055 -0.00523 3.12160 D234 -1.11666 0.00049 0.00593 0.00733 0.01256 -1.10410 D235 0.98482 -0.00121 0.00563 -0.00026 0.00540 0.99022 D236 3.09703 -0.00075 0.00221 -0.00028 0.00195 3.09898 D237 3.09532 0.00059 0.00150 0.00772 0.00847 3.10379 D238 -1.08639 -0.00112 0.00120 0.00012 0.00131 -1.08508 D239 1.02582 -0.00066 -0.00222 0.00011 -0.00214 1.02368 D240 1.06558 0.00060 0.00847 0.00771 0.01543 1.08101 D241 -3.11613 -0.00111 0.00817 0.00011 0.00827 -3.10786 D242 -1.00392 -0.00065 0.00475 0.00010 0.00482 -0.99910 D243 0.98762 0.00087 -0.00131 0.00345 0.00179 0.98941 D244 -1.16301 0.00111 -0.00291 0.00238 -0.00077 -1.16378 D245 3.06545 0.00078 -0.00118 0.00122 -0.00008 3.06537 D246 3.11491 0.00016 0.00008 0.00060 0.00062 3.11552 D247 0.02246 -0.00011 0.00078 0.00024 0.00100 0.02346 D248 -1.06462 0.00000 -0.00188 0.00109 -0.00089 -1.06551 D249 1.04632 0.00006 0.00138 -0.00127 0.00022 1.04655 D250 3.13140 0.00000 -0.00016 -0.00023 -0.00037 3.13103 Item Value Threshold Converged? Maximum Force 0.044149 0.000450 NO RMS Force 0.006842 0.000300 NO Maximum Displacement 2.881629 0.001800 NO RMS Displacement 0.554895 0.001200 NO Predicted change in Energy=-4.426957D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:55:49 2014, MaxMem= 1048576000 cpu: 4.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.962451 0.937206 1.694979 2 6 0 -4.699067 -0.812378 0.032724 3 6 0 -6.145572 -0.494020 -0.350557 4 6 0 -6.988198 -0.239901 0.919384 5 6 0 -6.286071 0.758772 1.795846 6 1 0 -6.557105 -1.367441 -0.867968 7 1 0 -7.950434 0.168036 0.594906 8 1 0 -6.864700 1.351276 2.494127 9 1 0 -4.629654 -1.776346 0.525830 10 8 0 -4.133416 0.187469 0.904556 11 8 0 -3.813072 -0.782213 -1.072410 12 8 0 -6.148712 0.663784 -1.195982 13 1 0 -7.007726 0.693619 -1.650294 14 8 0 -7.329725 -1.456191 1.584061 15 1 0 -6.551327 -1.773823 2.074941 16 6 0 -4.118152 1.928568 2.459734 17 8 0 -4.345743 3.256652 2.278702 18 8 0 -3.193125 1.565997 3.140215 19 6 0 -5.526732 3.817988 1.681208 20 1 0 -5.220248 4.775654 1.255354 21 1 0 -5.946399 3.171413 0.906756 22 1 0 -6.281439 4.000793 2.452390 23 6 0 -2.561106 -1.530353 -2.935459 24 6 0 -0.872704 -0.787904 -1.343628 25 6 0 -1.085569 -1.974766 -0.382157 26 6 0 -2.325701 -2.803361 -0.816128 27 6 0 -3.322423 -2.005003 -1.676092 28 1 0 -2.521152 -2.339315 -3.670994 29 1 0 -1.271206 -1.585493 0.621770 30 1 0 -1.974497 -3.632279 -1.447002 31 1 0 -4.160889 -2.643903 -1.965463 32 1 0 -1.508533 0.047014 -1.047011 33 8 0 -1.198921 -1.231509 -2.670924 34 8 0 0.479125 -0.454327 -1.346108 35 8 0 0.041568 -2.823796 -0.251230 36 1 0 0.365669 -3.037174 -1.144897 37 8 0 -3.012489 -3.335726 0.311788 38 1 0 -2.369757 -3.855462 0.829442 39 6 0 -3.304128 -0.376175 -3.613752 40 8 0 -4.511162 -0.805544 -4.007145 41 8 0 -2.857444 0.730344 -3.823980 42 6 0 1.336703 1.723529 -0.542022 43 6 0 3.215952 0.158028 -0.274455 44 6 0 3.503698 0.520100 -1.730119 45 6 0 2.234267 0.597435 -2.597490 46 6 0 0.949432 0.835872 -1.764902 47 1 0 1.815794 2.627996 -0.948182 48 1 0 4.139679 -0.271857 -2.137626 49 1 0 2.363249 1.453469 -3.262049 50 1 0 0.207444 1.333688 -2.388291 51 1 0 2.859643 -0.867837 -0.167401 52 8 0 2.234685 1.039999 0.317925 53 8 0 4.412035 0.339335 0.442898 54 8 0 4.137057 1.791694 -1.787891 55 1 0 4.983083 1.704814 -1.311678 56 8 0 2.085805 -0.516193 -3.455107 57 1 0 1.988740 -1.304935 -2.894174 58 6 0 0.134012 2.248255 0.248949 59 8 0 0.017580 2.260174 1.568079 60 8 0 -0.779207 2.748361 -0.404749 61 6 0 0.947623 1.755863 2.569774 62 1 0 1.899419 2.271746 2.482391 63 1 0 0.466665 1.992820 3.517364 64 1 0 1.086595 0.682840 2.470012 65 6 0 6.088325 -1.400969 0.856124 66 6 0 7.529080 0.247197 1.814088 67 6 0 6.340608 0.971397 2.476166 68 6 0 5.157237 0.007302 2.681340 69 6 0 4.827389 -0.689244 1.354748 70 1 0 6.387621 -2.131000 1.624027 71 1 0 6.024102 1.777365 1.809006 72 1 0 5.441791 -0.753858 3.415225 73 1 0 4.016658 -1.407205 1.501986 74 1 0 8.256145 0.969932 1.436274 75 8 0 7.150560 -0.479599 0.643333 76 8 0 8.078550 -0.596048 2.800867 77 1 0 8.980883 -0.843349 2.534861 78 8 0 6.752386 1.618084 3.661962 79 1 0 7.025115 0.923858 4.288592 80 8 0 4.015683 0.648613 3.216921 81 1 0 3.805455 1.370539 2.599451 82 6 0 5.859871 -2.192309 -0.428981 83 8 0 7.009420 -2.611732 -0.956477 84 8 0 4.758417 -2.449584 -0.877720 85 6 0 6.898349 -3.400086 -2.158985 86 1 0 6.329539 -4.312953 -1.965614 87 1 0 6.403946 -2.826550 -2.946844 88 1 0 7.920921 -3.640459 -2.447618 89 6 0 -5.315792 0.124686 -4.755814 90 1 0 -4.776517 0.475683 -5.638288 91 1 0 -6.208521 -0.426028 -5.050742 92 1 0 -5.593155 0.979829 -4.132409 93 19 0 -3.171196 2.880478 -0.134093 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0891686 0.0277908 0.0248093 Leave Link 202 at Thu Oct 23 02:55:49 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8912.2546262765 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 02:55:49 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= 883 RedAO= T EigKep= 1.07D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 742 742 746 755 770 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 02:55:52 2014, MaxMem= 1048576000 cpu: 23.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:55:52 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= -0.009242 0.056813 0.159909 Rot= 0.999914 -0.012484 -0.003219 0.002558 Ang= -1.51 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.81853229747 Leave Link 401 at Thu Oct 23 02:56:10 2014, MaxMem= 1048576000 cpu: 147.0 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.44694780487 DIIS: error= 8.00D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.44694780487 IErMin= 1 ErrMin= 8.00D-03 ErrMax= 8.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-01 BMatP= 3.17D-01 IDIUse=3 WtCom= 9.20D-01 WtEn= 8.00D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.891 Goal= None Shift= 0.000 GapD= 0.891 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.10D-03 MaxDP=5.19D-02 OVMax= 9.19D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.10D-03 CP: 9.94D-01 E= -3495.99319987794 Delta-E= -0.546252073063 Rises=F Damp=F DIIS: error= 3.07D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3495.99319987794 IErMin= 2 ErrMin= 3.07D-03 ErrMax= 3.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-02 BMatP= 3.17D-01 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.07D-02 Coeff-Com: 0.624D-01 0.938D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.605D-01 0.940D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=4.35D-04 MaxDP=5.35D-02 DE=-5.46D-01 OVMax= 6.30D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 4.31D-04 CP: 9.92D-01 9.53D-01 E= -3495.95710539602 Delta-E= 0.036094481913 Rises=F Damp=F DIIS: error= 6.64D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3495.99319987794 IErMin= 2 ErrMin= 3.07D-03 ErrMax= 6.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.06D-02 BMatP= 2.85D-02 IDIUse=3 WtCom= 1.09D-01 WtEn= 8.91D-01 Coeff-Com: -0.416D-01 0.655D+00 0.386D+00 Coeff-En: 0.000D+00 0.683D+00 0.317D+00 Coeff: -0.455D-02 0.680D+00 0.325D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=2.32D-04 MaxDP=3.59D-02 DE= 3.61D-02 OVMax= 3.76D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 7.76D-05 CP: 9.93D-01 1.01D+00 5.17D-01 E= -3496.01750076328 Delta-E= -0.060395367256 Rises=F Damp=F DIIS: error= 5.78D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.01750076328 IErMin= 4 ErrMin= 5.78D-04 ErrMax= 5.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-03 BMatP= 2.85D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.78D-03 Coeff-Com: -0.257D-01 0.309D+00 0.131D+00 0.586D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.256D-01 0.307D+00 0.130D+00 0.588D+00 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=5.30D-05 MaxDP=4.89D-03 DE=-6.04D-02 OVMax= 4.56D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.55D-05 CP: 9.93D-01 1.03D+00 4.55D-01 7.15D-01 E= -3496.01851884514 Delta-E= -0.001018081861 Rises=F Damp=F DIIS: error= 3.24D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.01851884514 IErMin= 5 ErrMin= 3.24D-04 ErrMax= 3.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-04 BMatP= 1.52D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.24D-03 Coeff-Com: -0.912D-02 0.942D-01 0.231D-01 0.356D+00 0.536D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.498D-01 0.950D+00 Coeff: -0.909D-02 0.939D-01 0.230D-01 0.355D+00 0.537D+00 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=1.79D-03 DE=-1.02D-03 OVMax= 4.22D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.22D-05 CP: 9.93D-01 1.03D+00 4.55D-01 7.83D-01 6.62D-01 E= -3496.01869642473 Delta-E= -0.000177579584 Rises=F Damp=F DIIS: error= 6.64D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.01869642473 IErMin= 6 ErrMin= 6.64D-05 ErrMax= 6.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-05 BMatP= 2.47D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-02 0.130D-01-0.206D-02 0.104D+00 0.258D+00 0.629D+00 Coeff: -0.170D-02 0.130D-01-0.206D-02 0.104D+00 0.258D+00 0.629D+00 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=5.29D-06 MaxDP=4.85D-04 DE=-1.78D-04 OVMax= 8.68D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.59D-06 CP: 9.93D-01 1.03D+00 4.56D-01 8.02D-01 7.20D-01 CP: 7.62D-01 E= -3496.01870601273 Delta-E= -0.000009588004 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.01870601273 IErMin= 7 ErrMin= 3.11D-05 ErrMax= 3.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-06 BMatP= 1.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-03-0.197D-02-0.355D-02 0.263D-01 0.104D+00 0.382D+00 Coeff-Com: 0.494D+00 Coeff: -0.100D-03-0.197D-02-0.355D-02 0.263D-01 0.104D+00 0.382D+00 Coeff: 0.494D+00 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=2.18D-06 MaxDP=1.92D-04 DE=-9.59D-06 OVMax= 3.91D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.41D-06 CP: 9.93D-01 1.03D+00 4.56D-01 8.04D-01 7.28D-01 CP: 7.95D-01 5.65D-01 E= -3496.01870816228 Delta-E= -0.000002149554 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.01870816228 IErMin= 8 ErrMin= 1.43D-05 ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-07 BMatP= 3.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-03-0.340D-02-0.193D-02 0.691D-03 0.285D-01 0.153D+00 Coeff-Com: 0.318D+00 0.506D+00 Coeff: 0.195D-03-0.340D-02-0.193D-02 0.691D-03 0.285D-01 0.153D+00 Coeff: 0.318D+00 0.506D+00 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=8.04D-07 MaxDP=8.62D-05 DE=-2.15D-06 OVMax= 1.22D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.99D-07 CP: 9.93D-01 1.03D+00 4.57D-01 8.03D-01 7.31D-01 CP: 8.07D-01 6.34D-01 6.13D-01 E= -3496.01870851918 Delta-E= -0.000000356898 Rises=F Damp=F DIIS: error= 4.70D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.01870851918 IErMin= 9 ErrMin= 4.70D-06 ErrMax= 4.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-08 BMatP= 4.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-03-0.166D-02-0.633D-03-0.280D-02 0.369D-02 0.398D-01 Coeff-Com: 0.119D+00 0.279D+00 0.563D+00 Coeff: 0.118D-03-0.166D-02-0.633D-03-0.280D-02 0.369D-02 0.398D-01 Coeff: 0.119D+00 0.279D+00 0.563D+00 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=2.37D-07 MaxDP=3.48D-05 DE=-3.57D-07 OVMax= 2.61D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.74D-07 CP: 9.93D-01 1.03D+00 4.57D-01 8.03D-01 7.32D-01 CP: 8.11D-01 6.45D-01 6.71D-01 7.65D-01 E= -3496.01870854493 Delta-E= -0.000000025750 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.01870854493 IErMin=10 ErrMin= 1.93D-06 ErrMax= 1.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-09 BMatP= 3.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.356D-04-0.412D-03-0.702D-04-0.159D-02-0.182D-02 0.102D-02 Coeff-Com: 0.209D-01 0.806D-01 0.303D+00 0.598D+00 Coeff: 0.356D-04-0.412D-03-0.702D-04-0.159D-02-0.182D-02 0.102D-02 Coeff: 0.209D-01 0.806D-01 0.303D+00 0.598D+00 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=9.16D-08 MaxDP=9.70D-06 DE=-2.57D-08 OVMax= 1.11D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 7.03D-08 CP: 9.93D-01 1.03D+00 4.57D-01 8.04D-01 7.32D-01 CP: 8.11D-01 6.50D-01 6.87D-01 8.14D-01 7.74D-01 E= -3496.01870854827 Delta-E= -0.000000003336 Rises=F Damp=F DIIS: error= 9.43D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.01870854827 IErMin=11 ErrMin= 9.43D-07 ErrMax= 9.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-10 BMatP= 4.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.492D-05-0.114D-04 0.419D-04-0.533D-03-0.157D-02-0.478D-02 Coeff-Com: -0.406D-02 0.928D-02 0.993D-01 0.359D+00 0.543D+00 Coeff: 0.492D-05-0.114D-04 0.419D-04-0.533D-03-0.157D-02-0.478D-02 Coeff: -0.406D-02 0.928D-02 0.993D-01 0.359D+00 0.543D+00 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=3.90D-08 MaxDP=4.72D-06 DE=-3.34D-09 OVMax= 8.23D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.51D-08 CP: 9.93D-01 1.03D+00 4.57D-01 8.04D-01 7.32D-01 CP: 8.12D-01 6.51D-01 6.88D-01 8.37D-01 8.40D-01 CP: 6.62D-01 E= -3496.01870854885 Delta-E= -0.000000000577 Rises=F Damp=F DIIS: error= 2.32D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.01870854885 IErMin=12 ErrMin= 2.32D-07 ErrMax= 2.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 8.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-05 0.519D-04 0.351D-04-0.112D-03-0.732D-03-0.308D-02 Coeff-Com: -0.544D-02-0.539D-02 0.189D-01 0.141D+00 0.338D+00 0.517D+00 Coeff: -0.192D-05 0.519D-04 0.351D-04-0.112D-03-0.732D-03-0.308D-02 Coeff: -0.544D-02-0.539D-02 0.189D-01 0.141D+00 0.338D+00 0.517D+00 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=1.56D-08 MaxDP=1.46D-06 DE=-5.77D-10 OVMax= 3.18D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 9.54D-09 CP: 9.93D-01 1.03D+00 4.57D-01 8.04D-01 7.32D-01 CP: 8.12D-01 6.50D-01 6.90D-01 8.42D-01 8.56D-01 CP: 7.30D-01 6.14D-01 E= -3496.01870854875 Delta-E= 0.000000000091 Rises=F Damp=F DIIS: error= 6.84D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -3496.01870854885 IErMin=13 ErrMin= 6.84D-08 ErrMax= 6.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-11 BMatP= 1.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-05 0.277D-04 0.125D-04 0.235D-05-0.204D-03-0.104D-02 Coeff-Com: -0.238D-02-0.404D-02-0.237D-02 0.305D-01 0.111D+00 0.279D+00 Coeff-Com: 0.589D+00 Coeff: -0.149D-05 0.277D-04 0.125D-04 0.235D-05-0.204D-03-0.104D-02 Coeff: -0.238D-02-0.404D-02-0.237D-02 0.305D-01 0.111D+00 0.279D+00 Coeff: 0.589D+00 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=4.93D-09 MaxDP=3.59D-07 DE= 9.09D-11 OVMax= 7.65D-07 SCF Done: E(RB3LYP) = -3496.01870855 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0075 KE= 3.470077047496D+03 PE=-2.599703508719D+04 EE= 1.011868470486D+04 Leave Link 502 at Thu Oct 23 03:01:54 2014, MaxMem= 1048576000 cpu: 2739.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 03:01:55 2014, MaxMem= 1048576000 cpu: 5.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 03:01:55 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 Thu Oct 23 03:03:10 2014, MaxMem= 1048576000 cpu: 597.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-4.67491826D+00 8.96300836D-01-6.71358472D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003261289 -0.004681167 0.002871531 2 6 0.009933946 0.000027051 -0.013335948 3 6 0.000409072 0.004279842 -0.002715790 4 6 -0.001028108 -0.006429056 0.001803732 5 6 -0.000365538 0.001369392 -0.000875825 6 1 0.000543161 -0.000553948 -0.001177832 7 1 -0.000570085 0.001203573 0.000099806 8 1 -0.000426357 0.000854877 0.000576734 9 1 -0.001605768 -0.003755539 0.005432513 10 8 0.001538014 0.006902049 -0.003653914 11 8 -0.004003295 -0.001864347 0.006893205 12 8 0.000287403 -0.001240417 0.002814222 13 1 0.002376737 0.000235433 0.001326426 14 8 0.003270151 0.000453341 -0.000382688 15 1 -0.002547298 0.001429223 0.000140770 16 6 -0.005008239 -0.011990605 0.010462482 17 8 0.002446575 0.005016225 0.002677910 18 8 0.001276597 0.004034268 -0.003115544 19 6 -0.004859712 0.001707255 0.000221386 20 1 -0.000175544 0.001170452 0.001068264 21 1 -0.000791848 -0.000664759 -0.000097940 22 1 0.000682332 -0.000449625 -0.000621169 23 6 0.004307535 -0.002059662 0.002955641 24 6 0.005876293 -0.003259835 -0.007185479 25 6 -0.000538243 -0.000763542 0.000730927 26 6 -0.005778360 0.004204031 0.004569420 27 6 0.003240893 0.000843166 0.002650051 28 1 -0.002899407 -0.002834929 0.001081543 29 1 -0.000474527 0.000708501 0.001273854 30 1 0.001680648 0.001091315 -0.002296205 31 1 -0.001401643 0.000247592 0.000413427 32 1 -0.000970845 0.003847904 -0.002137174 33 8 0.000241726 0.005921939 -0.002604162 34 8 0.002875164 -0.000618814 0.009696730 35 8 0.000258927 -0.000461967 -0.001283798 36 1 -0.001069679 0.001092988 0.002213606 37 8 0.000298971 -0.001392797 0.000725994 38 1 -0.001891946 0.001758114 -0.002027005 39 6 0.004876940 0.008555141 -0.003391886 40 8 -0.003435130 -0.002259508 -0.002287485 41 8 -0.001696472 -0.002499513 0.004827754 42 6 0.005465143 -0.009245969 0.002886285 43 6 -0.000677375 0.005192246 0.003108221 44 6 -0.000152155 0.000429526 0.000746927 45 6 -0.002830215 -0.003314143 -0.005508253 46 6 -0.004708694 0.001665471 0.001263495 47 1 0.000353129 0.000441945 -0.001707673 48 1 0.001566480 0.000234908 -0.001725176 49 1 0.001081081 0.002031807 0.000261316 50 1 -0.003469844 0.000299274 0.000307465 51 1 -0.000954144 -0.000956623 -0.000799783 52 8 0.002027315 -0.001673534 0.000138697 53 8 -0.001778315 -0.002916309 -0.001955173 54 8 0.002370341 -0.000238662 -0.001502643 55 1 -0.003665024 0.000681989 0.000921114 56 8 0.002230904 -0.000402491 0.001713057 57 1 -0.002844666 0.002605635 -0.001266091 58 6 0.003954980 -0.002031935 -0.002720183 59 8 -0.001513248 -0.001644542 -0.002457865 60 8 0.004478857 -0.000570712 -0.000783861 61 6 -0.000968686 -0.000287768 -0.000687341 62 1 0.000116691 0.001106874 0.000298169 63 1 -0.000750053 0.001029478 -0.000063298 64 1 0.000556656 -0.000137366 -0.001117485 65 6 0.000401976 -0.000465859 -0.000706004 66 6 -0.001366490 -0.004856845 -0.002915826 67 6 0.002517441 0.002054623 0.003117969 68 6 -0.001261594 0.000160916 0.001625402 69 6 0.001143837 0.001242416 0.002301611 70 1 -0.000290043 -0.000888243 0.000611025 71 1 -0.000769874 -0.000333001 -0.002069144 72 1 -0.000019520 -0.000822780 0.000703808 73 1 -0.000674528 -0.000995434 0.000344074 74 1 0.001894532 0.000833913 0.002039868 75 8 -0.000242833 0.004334331 0.001213253 76 8 0.001990646 0.000005894 -0.000705409 77 1 -0.002871563 -0.000284795 0.000062695 78 8 -0.001949552 -0.001804462 0.001472306 79 1 0.001540072 0.001702528 -0.002551884 80 8 0.000105811 0.003129329 -0.001435752 81 1 0.000045747 -0.001927651 -0.000061756 82 6 0.000375241 0.000775460 0.000882111 83 8 0.000167713 -0.000444240 -0.001305364 84 8 -0.000166812 -0.000647382 -0.000746704 85 6 0.000135712 -0.000796840 -0.001152305 86 1 -0.000170299 0.000232038 0.000282086 87 1 -0.000121286 0.000188772 0.000282536 88 1 0.000232270 0.000352780 0.000575769 89 6 -0.000860865 0.001830036 0.000519718 90 1 0.000481891 0.000088006 0.000344340 91 1 0.000331038 -0.001218952 -0.000162687 92 1 0.001477164 -0.000440137 0.000527622 93 19 -0.003586740 -0.002477163 -0.010781362 ------------------------------------------------------------------- Cartesian Forces: Max 0.013335948 RMS 0.002867627 Leave Link 716 at Thu Oct 23 03:03:10 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.099661410 RMS 0.008549266 Search for a local minimum. Step number 7 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .85493D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 DE= 1.65D-02 DEPred=-4.43D-02 R=-3.73D-01 Trust test=-3.73D-01 RLast= 4.48D-01 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.71470. Iteration 1 RMS(Cart)= 0.27422151 RMS(Int)= 0.00623661 Iteration 2 RMS(Cart)= 0.12601766 RMS(Int)= 0.00091751 Iteration 3 RMS(Cart)= 0.00307461 RMS(Int)= 0.00004208 Iteration 4 RMS(Cart)= 0.00000176 RMS(Int)= 0.00004207 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004207 ITry= 1 IFail=0 DXMaxC= 2.09D+00 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53109 -0.00455 0.00249 0.00000 0.00249 2.53358 R2 2.58704 0.01384 0.00143 0.00000 0.00143 2.58847 R3 2.85373 0.00099 0.00007 0.00000 0.00007 2.85380 R4 2.89112 0.00029 0.00125 0.00000 0.00125 2.89237 R5 2.05034 0.00570 0.00850 0.00000 0.00850 2.05884 R6 2.72523 0.01174 -0.00796 0.00000 -0.00796 2.71727 R7 2.67730 0.00142 -0.01208 0.00000 -0.01208 2.66522 R8 2.91982 0.00091 -0.00267 0.00000 -0.00267 2.91715 R9 2.07004 0.00079 0.00133 0.00000 0.00133 2.07137 R10 2.70915 -0.00326 -0.00285 0.00000 -0.00285 2.70630 R11 2.83995 -0.00736 0.00055 0.00000 0.00056 2.84050 R12 2.06802 0.00092 0.00141 0.00000 0.00141 2.06942 R13 2.69761 -0.00189 -0.00269 0.00000 -0.00269 2.69492 R14 2.04708 0.00107 0.00121 0.00000 0.00121 2.04829 R15 2.73872 0.00248 -0.01308 0.00000 -0.01308 2.72565 R16 1.83721 -0.00271 -0.00416 0.00000 -0.00416 1.83305 R17 1.83970 -0.00243 -0.00376 0.00000 -0.00376 1.83594 R18 2.56918 0.00665 0.00019 0.00000 0.00019 2.56937 R19 2.27568 -0.00200 -0.00355 0.00000 -0.00355 2.27213 R20 2.71676 0.00468 -0.00586 0.00000 -0.00586 2.71091 R21 2.06353 0.00056 0.00026 0.00000 0.00026 2.06379 R22 2.06487 0.00077 0.00075 0.00000 0.00075 2.06562 R23 2.06812 -0.00098 -0.00019 0.00000 -0.00019 2.06793 R24 2.92200 0.00682 -0.00052 0.00000 -0.00053 2.92147 R25 2.06753 0.00126 0.00211 0.00000 0.00211 2.06963 R26 2.68237 -0.00212 0.00032 0.00000 0.00030 2.68267 R27 2.89337 0.00231 0.00442 0.00000 0.00442 2.89779 R28 2.91433 0.00761 0.00639 0.00000 0.00635 2.92068 R29 2.06088 0.00293 0.00180 0.00000 0.00180 2.06268 R30 2.71550 -0.01258 -0.00949 0.00000 -0.00946 2.70604 R31 2.63122 -0.00256 -0.00047 0.00000 -0.00047 2.63075 R32 2.93537 0.00098 -0.00473 0.00000 -0.00475 2.93062 R33 2.06479 0.00150 0.00193 0.00000 0.00193 2.06673 R34 2.67810 -0.00094 -0.00240 0.00000 -0.00240 2.67570 R35 2.90942 -0.00969 -0.01998 0.00000 -0.01993 2.88949 R36 2.07737 0.00103 0.00122 0.00000 0.00122 2.07858 R37 2.69064 -0.00040 -0.00149 0.00000 -0.00149 2.68916 R38 2.06573 0.00082 0.00122 0.00000 0.00122 2.06696 R39 2.71305 -0.00376 -0.00435 0.00000 -0.00435 2.70870 R40 1.84111 -0.00263 -0.00402 0.00000 -0.00402 1.83709 R41 1.84304 -0.00326 -0.00500 0.00000 -0.00500 1.83803 R42 2.53255 0.00276 0.00287 0.00000 0.00287 2.53542 R43 2.28970 -0.00375 0.00027 0.00000 0.00027 2.28996 R44 2.72098 -0.00127 -0.00509 0.00000 -0.00509 2.71589 R45 2.94782 -0.02519 -0.01579 0.00000 -0.01577 2.93205 R46 2.08089 0.00115 0.00159 0.00000 0.00159 2.08248 R47 2.68121 -0.00252 -0.00654 0.00000 -0.00655 2.67466 R48 2.89532 -0.01297 -0.00850 0.00000 -0.00850 2.88682 R49 2.88630 0.00394 0.00960 0.00000 0.00961 2.89592 R50 2.06215 0.00113 0.00132 0.00000 0.00132 2.06348 R51 2.73304 -0.00102 -0.01023 0.00000 -0.01024 2.72280 R52 2.65779 -0.00127 -0.00690 0.00000 -0.00690 2.65089 R53 2.90905 0.00469 0.00388 0.00000 0.00388 2.91293 R54 2.06813 0.00138 0.00046 0.00000 0.00046 2.06859 R55 2.68676 -0.00016 -0.00192 0.00000 -0.00192 2.68484 R56 2.92807 -0.00008 0.00071 0.00000 0.00070 2.92877 R57 2.06237 0.00156 0.00214 0.00000 0.00214 2.06451 R58 2.67095 -0.00194 -0.00063 0.00000 -0.00063 2.67032 R59 2.05883 0.00232 0.00158 0.00000 0.00158 2.06042 R60 2.71356 0.00084 -0.00334 0.00000 -0.00334 2.71022 R61 1.84196 -0.00279 -0.00460 0.00000 -0.00460 1.83736 R62 1.83817 -0.00256 -0.00385 0.00000 -0.00385 1.83432 R63 2.50259 -0.00379 -0.00545 0.00000 -0.00545 2.49714 R64 2.32321 -0.00717 -0.00337 0.00000 -0.00365 2.31955 R65 6.40024 0.00981 0.03162 0.00000 0.03199 6.43223 R66 2.75323 -0.00234 -0.00704 0.00000 -0.00704 2.74620 R67 4.55589 -0.00575 -0.00480 0.00000 -0.00518 4.55071 R68 2.05250 0.00060 0.00345 0.00000 0.00345 2.05595 R69 2.05746 0.00050 0.00089 0.00000 0.00089 2.05834 R70 2.05333 0.00031 0.00203 0.00000 0.00203 2.05536 R71 2.89390 0.00055 0.00526 0.00000 0.00526 2.89916 R72 2.08059 0.00094 0.00159 0.00000 0.00159 2.08218 R73 2.68750 0.00065 0.00017 0.00000 0.00017 2.68767 R74 2.88448 0.00109 0.00257 0.00000 0.00257 2.88705 R75 2.91243 0.00078 0.00149 0.00000 0.00149 2.91393 R76 2.06466 0.00111 0.00131 0.00000 0.00131 2.06598 R77 2.70051 -0.00222 -0.00176 0.00000 -0.00176 2.69875 R78 2.66358 -0.00063 -0.00239 0.00000 -0.00239 2.66119 R79 2.91039 0.00104 0.00057 0.00000 0.00057 2.91095 R80 2.06566 0.00124 0.00198 0.00000 0.00198 2.06763 R81 2.66838 -0.00107 -0.00124 0.00000 -0.00124 2.66714 R82 2.89925 0.00049 0.00022 0.00000 0.00022 2.89947 R83 2.06916 0.00104 0.00169 0.00000 0.00169 2.07085 R84 2.67333 -0.00014 0.00168 0.00000 0.00168 2.67501 R85 2.06528 0.00120 0.00192 0.00000 0.00192 2.06720 R86 1.83811 -0.00261 -0.00378 0.00000 -0.00378 1.83433 R87 1.84090 -0.00242 -0.00403 0.00000 -0.00403 1.83688 R88 1.83862 -0.00140 -0.00120 0.00000 -0.00120 1.83742 R89 2.51811 0.00088 0.00261 0.00000 0.00261 2.52072 R90 2.29954 0.00056 -0.00028 0.00000 -0.00028 2.29926 R91 2.72531 0.00001 -0.00342 0.00000 -0.00342 2.72189 R92 2.06514 -0.00005 0.00026 0.00000 0.00026 2.06540 R93 2.06500 -0.00005 0.00024 0.00000 0.00024 2.06523 R94 2.05862 -0.00001 0.00037 0.00000 0.00037 2.05900 R95 2.06385 -0.00001 0.00038 0.00000 0.00038 2.06424 R96 2.05905 0.00039 0.00074 0.00000 0.00074 2.05978 R97 2.06736 -0.00042 -0.00021 0.00000 -0.00021 2.06715 A1 2.17604 0.00300 0.00111 0.00000 0.00112 2.17716 A2 2.21658 -0.01553 -0.00055 0.00000 -0.00055 2.21603 A3 1.88950 0.01240 -0.00068 0.00000 -0.00068 1.88882 A4 1.93823 0.00181 -0.00007 0.00000 -0.00008 1.93816 A5 1.95847 -0.00385 0.00453 0.00000 0.00453 1.96299 A6 1.97297 -0.00884 0.01427 0.00000 0.01427 1.98724 A7 1.89245 -0.00527 -0.00274 0.00000 -0.00273 1.88972 A8 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0.00649 0.00877 0.00000 0.00869 -0.02976 D184 -3.12800 0.00584 0.00738 0.00000 0.00740 -3.12060 D185 2.86186 -0.00789 -0.01392 0.00000 -0.01385 2.84801 D186 1.04951 0.00134 -0.00022 0.00000 -0.00022 1.04929 D187 3.11784 0.00025 0.00279 0.00000 0.00279 3.12063 D188 -1.08930 0.00118 0.00136 0.00000 0.00136 -1.08794 D189 3.08283 0.00063 -0.00479 0.00000 -0.00479 3.07804 D190 1.04103 0.00056 0.00238 0.00000 0.00238 1.04341 D191 -1.06236 0.00002 0.00092 0.00000 0.00092 -1.06145 D192 0.99146 0.00081 -0.00293 0.00000 -0.00293 0.98853 D193 -1.05034 0.00074 0.00424 0.00000 0.00424 -1.04610 D194 3.12945 0.00020 0.00278 0.00000 0.00278 3.13223 D195 -1.15086 0.00079 -0.00593 0.00000 -0.00593 -1.15679 D196 3.09053 0.00072 0.00124 0.00000 0.00124 3.09177 D197 0.98713 0.00018 -0.00022 0.00000 -0.00022 0.98691 D198 1.03945 0.00044 -0.00140 0.00000 -0.00140 1.03805 D199 -1.03558 0.00066 0.00177 0.00000 0.00177 -1.03381 D200 -3.05879 0.00086 0.00511 0.00000 0.00511 -3.05368 D201 2.95955 -0.00029 -0.00083 0.00000 -0.00083 2.95872 D202 -0.23105 -0.00020 -0.00093 0.00000 -0.00093 -0.23198 D203 -1.26143 -0.00010 -0.00106 0.00000 -0.00106 -1.26250 D204 1.83115 -0.00001 -0.00116 0.00000 -0.00116 1.82999 D205 0.79320 -0.00021 -0.00197 0.00000 -0.00197 0.79122 D206 -2.39741 -0.00012 -0.00207 0.00000 -0.00207 -2.39948 D207 2.88566 0.00112 0.00590 0.00000 0.00590 2.89156 D208 0.81053 0.00147 0.00879 0.00000 0.00879 0.81932 D209 -1.18517 0.00103 0.00561 0.00000 0.00561 -1.17956 D210 0.87840 0.00080 0.00427 0.00000 0.00427 0.88266 D211 -1.19673 0.00115 0.00716 0.00000 0.00716 -1.18957 D212 3.09076 0.00071 0.00398 0.00000 0.00397 3.09473 D213 -1.26721 0.00081 0.00404 0.00000 0.00404 -1.26317 D214 2.94084 0.00116 0.00693 0.00000 0.00693 2.94778 D215 0.94515 0.00071 0.00374 0.00000 0.00374 0.94889 D216 -0.94738 -0.00137 -0.00611 0.00000 -0.00610 -0.95348 D217 -3.02994 -0.00112 -0.00600 0.00000 -0.00600 -3.03593 D218 1.14313 -0.00084 -0.00341 0.00000 -0.00341 1.13972 D219 -2.81939 -0.00045 -0.00129 0.00000 -0.00129 -2.82068 D220 -0.70797 -0.00090 -0.00271 0.00000 -0.00271 -0.71067 D221 1.30861 -0.00079 -0.00356 0.00000 -0.00356 1.30505 D222 -0.91403 0.00051 0.00254 0.00000 0.00254 -0.91149 D223 1.15802 0.00042 -0.00107 0.00000 -0.00107 1.15695 D224 -3.08223 0.00108 0.00388 0.00000 0.00388 -3.07835 D225 1.15293 -0.00011 0.00009 0.00000 0.00009 1.15302 D226 -3.05821 -0.00020 -0.00352 0.00000 -0.00352 -3.06173 D227 -1.01528 0.00046 0.00144 0.00000 0.00144 -1.01384 D228 -3.09759 0.00031 0.00252 0.00000 0.00252 -3.09507 D229 -1.02553 0.00022 -0.00110 0.00000 -0.00110 -1.02663 D230 1.01739 0.00088 0.00386 0.00000 0.00386 1.02125 D231 -1.13434 0.00150 0.00476 0.00000 0.00476 -1.12958 D232 1.05180 0.00124 0.00375 0.00000 0.00375 1.05555 D233 3.12160 0.00151 0.00374 0.00000 0.00374 3.12533 D234 -1.10410 -0.00087 -0.00898 0.00000 -0.00898 -1.11308 D235 0.99022 -0.00076 -0.00386 0.00000 -0.00386 0.98636 D236 3.09898 -0.00036 -0.00139 0.00000 -0.00139 3.09759 D237 3.10379 -0.00051 -0.00606 0.00000 -0.00606 3.09773 D238 -1.08508 -0.00040 -0.00094 0.00000 -0.00094 -1.08601 D239 1.02368 0.00000 0.00153 0.00000 0.00153 1.02522 D240 1.08101 -0.00122 -0.01103 0.00000 -0.01103 1.06997 D241 -3.10786 -0.00111 -0.00591 0.00000 -0.00591 -3.11377 D242 -0.99910 -0.00071 -0.00344 0.00000 -0.00344 -1.00254 D243 0.98941 0.00055 -0.00128 0.00000 -0.00128 0.98813 D244 -1.16378 0.00096 0.00055 0.00000 0.00055 -1.16323 D245 3.06537 0.00061 0.00005 0.00000 0.00005 3.06543 D246 3.11552 0.00008 -0.00044 0.00000 -0.00044 3.11508 D247 0.02346 -0.00007 -0.00072 0.00000 -0.00072 0.02274 D248 -1.06551 0.00007 0.00064 0.00000 0.00064 -1.06487 D249 1.04655 0.00002 -0.00016 0.00000 -0.00016 1.04639 D250 3.13103 0.00005 0.00026 0.00000 0.00026 3.13129 Item Value Threshold Converged? Maximum Force 0.099661 0.000450 NO RMS Force 0.008549 0.000300 NO Maximum Displacement 2.087213 0.001800 NO RMS Displacement 0.397178 0.001200 NO Predicted change in Energy=-6.853156D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:03:10 2014, MaxMem= 1048576000 cpu: 3.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.536905 0.723602 1.932538 2 6 0 -4.501462 -0.821685 0.069817 3 6 0 -5.970242 -0.435408 -0.120268 4 6 0 -6.668558 -0.322660 1.251819 5 6 0 -5.848589 0.556521 2.154089 6 1 0 -6.458283 -1.235247 -0.689087 7 1 0 -7.647435 0.137279 1.080121 8 1 0 -6.334124 1.073184 2.973947 9 1 0 -4.410196 -1.840369 0.445236 10 8 0 -3.815280 0.056739 0.978185 11 8 0 -3.722098 -0.693831 -1.098685 12 8 0 -6.030144 0.815209 -0.815478 13 1 0 -6.929780 0.910146 -1.165564 14 8 0 -6.972866 -1.602264 1.802946 15 1 0 -6.158475 -1.985229 2.168989 16 6 0 -3.589026 1.603575 2.712137 17 8 0 -3.784675 2.949078 2.711795 18 8 0 -2.604383 1.161477 3.241942 19 6 0 -4.999168 3.599767 2.312366 20 1 0 -4.703859 4.595023 1.973300 21 1 0 -5.516327 3.059272 1.515351 22 1 0 -5.663885 3.702972 3.175499 23 6 0 -2.658680 -1.386323 -3.105419 24 6 0 -0.844762 -0.878647 -1.593623 25 6 0 -1.107926 -2.078680 -0.655849 26 6 0 -2.418554 -2.798159 -1.067719 27 6 0 -3.379287 -1.887197 -1.832669 28 1 0 -2.738539 -2.138784 -3.897184 29 1 0 -1.230013 -1.713564 0.367815 30 1 0 -2.154356 -3.618875 -1.750721 31 1 0 -4.283274 -2.439428 -2.105098 32 1 0 -1.404326 -0.004595 -1.255475 33 8 0 -1.260787 -1.222684 -2.919939 34 8 0 0.524445 -0.630143 -1.632975 35 8 0 -0.043627 -3.010655 -0.596507 36 1 0 0.228322 -3.213843 -1.507456 37 8 0 -3.110567 -3.321440 0.060260 38 1 0 -2.496499 -3.911030 0.530731 39 6 0 -3.336700 -0.117068 -3.635261 40 8 0 -4.596709 -0.405457 -3.994886 41 8 0 -2.816867 0.970616 -3.758412 42 6 0 1.302541 1.598981 -0.955544 43 6 0 3.153711 0.097727 -0.440478 44 6 0 3.547833 0.359109 -1.898134 45 6 0 2.345510 0.348105 -2.862700 46 6 0 1.009706 0.624812 -2.127133 47 1 0 1.800631 2.481217 -1.389104 48 1 0 4.226101 -0.446334 -2.197257 49 1 0 2.512453 1.160538 -3.573772 50 1 0 0.293997 1.071267 -2.817964 51 1 0 2.801742 -0.924207 -0.285193 52 8 0 2.128330 0.997191 0.023841 53 8 0 4.269657 0.355225 0.369575 54 8 0 4.158772 1.637561 -2.002345 55 1 0 4.961951 1.605318 -1.455345 56 8 0 2.270698 -0.824609 -3.647504 57 1 0 2.141258 -1.571517 -3.041209 58 6 0 0.009469 2.135819 -0.344441 59 8 0 -0.266914 2.235584 0.943905 60 8 0 -0.842592 2.565392 -1.116520 61 6 0 0.570433 1.831109 2.060647 62 1 0 1.512284 2.375313 2.040308 63 1 0 -0.015768 2.104881 2.936909 64 1 0 0.752391 0.758997 2.039429 65 6 0 5.916789 -1.319773 1.095515 66 6 0 7.230470 0.433029 2.047949 67 6 0 5.973591 1.195917 2.512676 68 6 0 4.782145 0.234125 2.680830 69 6 0 4.602850 -0.587668 1.397598 70 1 0 6.140103 -1.973821 1.953658 71 1 0 5.722763 1.930910 1.741948 72 1 0 4.994760 -0.453021 3.507577 73 1 0 3.786525 -1.304431 1.526128 74 1 0 7.990623 1.131800 1.688619 75 8 0 6.985701 -0.399369 0.913612 76 8 0 7.676970 -0.312426 3.156138 77 1 0 8.601500 -0.568991 3.008997 78 8 0 6.252701 1.954306 3.669814 79 1 0 6.465549 1.325428 4.379784 80 8 0 3.584529 0.904244 3.027894 81 1 0 3.433481 1.563305 2.329160 82 6 0 5.837694 -2.229946 -0.128980 83 8 0 7.041983 -2.672121 -0.494326 84 8 0 4.796783 -2.554075 -0.669203 85 6 0 7.069807 -3.567626 -1.622130 86 1 0 6.494380 -4.471326 -1.405857 87 1 0 6.655061 -3.079187 -2.507446 88 1 0 8.120308 -3.810978 -1.778327 89 6 0 -5.350398 0.656732 -4.602523 90 1 0 -4.826834 1.047661 -5.477894 91 1 0 -6.302718 0.214950 -4.895773 92 1 0 -5.516795 1.465693 -3.885249 93 19 0 -3.247614 2.557350 -1.238599 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0868777 0.0292315 0.0261924 Leave Link 202 at Thu Oct 23 03:03:10 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8998.8851749275 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 03:03:10 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= 883 RedAO= T EigKep= 1.05D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 737 748 756 767 768 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 03:03:13 2014, MaxMem= 1048576000 cpu: 23.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 03:03:14 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= -0.003464 0.017898 0.044321 Rot= 0.999993 -0.003393 -0.000928 0.000802 Ang= -0.41 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.006697 -0.041802 -0.114500 Rot= 0.999955 0.009030 0.002299 -0.001711 Ang= 1.09 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.85D-01 Max alpha theta= 8.727 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 03:03:18 2014, MaxMem= 1048576000 cpu: 33.8 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.03644765727 DIIS: error= 8.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.03644765727 IErMin= 1 ErrMin= 8.07D-04 ErrMax= 8.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-03 BMatP= 1.92D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 120.875 Goal= None Shift= 0.000 RMSDP=1.22D-04 MaxDP=1.19D-02 OVMax= 1.16D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.22D-04 CP: 1.00D+00 E= -3496.03752356681 Delta-E= -0.001075909542 Rises=F Damp=F DIIS: error= 6.84D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.03752356681 IErMin= 2 ErrMin= 6.84D-04 ErrMax= 6.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-04 BMatP= 1.92D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.84D-03 Coeff-Com: 0.353D+00 0.647D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.351D+00 0.649D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=4.71D-05 MaxDP=7.41D-03 DE=-1.08D-03 OVMax= 5.47D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.35D-05 CP: 1.00D+00 8.52D-01 E= -3496.03768886448 Delta-E= -0.000165297673 Rises=F Damp=F DIIS: error= 5.42D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.03768886448 IErMin= 3 ErrMin= 5.42D-04 ErrMax= 5.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-04 BMatP= 8.47D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.42D-03 Coeff-Com: 0.886D-02 0.460D+00 0.531D+00 Coeff-En: 0.000D+00 0.440D+00 0.560D+00 Coeff: 0.882D-02 0.460D+00 0.531D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=2.37D-05 MaxDP=4.40D-03 DE=-1.65D-04 OVMax= 4.20D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 9.88D-06 CP: 1.00D+00 9.30D-01 5.56D-01 E= -3496.03812776316 Delta-E= -0.000438898678 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.03812776316 IErMin= 4 ErrMin= 1.56D-04 ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-05 BMatP= 6.25D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 Coeff-Com: -0.416D-02 0.272D+00 0.338D+00 0.394D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.416D-02 0.272D+00 0.337D+00 0.395D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=5.71D-06 MaxDP=8.89D-04 DE=-4.39D-04 OVMax= 1.46D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.70D-06 CP: 1.00D+00 9.34D-01 5.75D-01 5.01D-01 E= -3496.03815054715 Delta-E= -0.000022783990 Rises=F Damp=F DIIS: error= 3.64D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.03815054715 IErMin= 5 ErrMin= 3.64D-05 ErrMax= 3.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-06 BMatP= 3.03D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-02 0.106D+00 0.135D+00 0.221D+00 0.541D+00 Coeff: -0.290D-02 0.106D+00 0.135D+00 0.221D+00 0.541D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=1.93D-04 DE=-2.28D-05 OVMax= 2.62D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.57D-07 CP: 1.00D+00 9.36D-01 5.74D-01 5.15D-01 6.41D-01 E= -3496.03815156823 Delta-E= -0.000001021081 Rises=F Damp=F DIIS: error= 8.31D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.03815156823 IErMin= 6 ErrMin= 8.31D-06 ErrMax= 8.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-08 BMatP= 1.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-02 0.271D-01 0.346D-01 0.701D-01 0.260D+00 0.610D+00 Coeff: -0.105D-02 0.271D-01 0.346D-01 0.701D-01 0.260D+00 0.610D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=3.83D-07 MaxDP=4.12D-05 DE=-1.02D-06 OVMax= 8.21D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.71D-07 CP: 1.00D+00 9.36D-01 5.75D-01 5.21D-01 6.81D-01 CP: 7.19D-01 E= -3496.03815162943 Delta-E= -0.000000061196 Rises=F Damp=F DIIS: error= 2.31D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.03815162943 IErMin= 7 ErrMin= 2.31D-06 ErrMax= 2.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 8.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-03 0.476D-02 0.603D-02 0.170D-01 0.891D-01 0.331D+00 Coeff-Com: 0.552D+00 Coeff: -0.329D-03 0.476D-02 0.603D-02 0.170D-01 0.891D-01 0.331D+00 Coeff: 0.552D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=1.86D-05 DE=-6.12D-08 OVMax= 3.16D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.48D-08 CP: 1.00D+00 9.36D-01 5.75D-01 5.22D-01 6.90D-01 CP: 7.78D-01 6.94D-01 E= -3496.03815163685 Delta-E= -0.000000007420 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.03815163685 IErMin= 8 ErrMin= 1.25D-06 ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-09 BMatP= 1.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.353D-04-0.119D-02-0.156D-02 0.398D-03 0.201D-01 0.128D+00 Coeff-Com: 0.354D+00 0.501D+00 Coeff: -0.353D-04-0.119D-02-0.156D-02 0.398D-03 0.201D-01 0.128D+00 Coeff: 0.354D+00 0.501D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=5.85D-08 MaxDP=8.46D-06 DE=-7.42D-09 OVMax= 1.70D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.94D-08 CP: 1.00D+00 9.36D-01 5.75D-01 5.22D-01 6.90D-01 CP: 7.83D-01 7.41D-01 5.75D-01 E= -3496.03815163867 Delta-E= -0.000000001821 Rises=F Damp=F DIIS: error= 4.47D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.03815163867 IErMin= 9 ErrMin= 4.47D-07 ErrMax= 4.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-10 BMatP= 2.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-04-0.125D-02-0.161D-02-0.166D-02 0.216D-02 0.401D-01 Coeff-Com: 0.150D+00 0.318D+00 0.494D+00 Coeff: 0.141D-04-0.125D-02-0.161D-02-0.166D-02 0.216D-02 0.401D-01 Coeff: 0.150D+00 0.318D+00 0.494D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=3.44D-06 DE=-1.82D-09 OVMax= 3.87D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 1.00D+00 9.36D-01 5.75D-01 5.22D-01 6.90D-01 CP: 7.87D-01 7.51D-01 6.33D-01 6.74D-01 E= -3496.03815163888 Delta-E= -0.000000000215 Rises=F Damp=F DIIS: error= 7.49D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.03815163888 IErMin=10 ErrMin= 7.49D-08 ErrMax= 7.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-11 BMatP= 3.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-04-0.522D-03-0.661D-03-0.879D-03-0.954D-03 0.728D-02 Coeff-Com: 0.395D-01 0.118D+00 0.249D+00 0.589D+00 Coeff: 0.112D-04-0.522D-03-0.661D-03-0.879D-03-0.954D-03 0.728D-02 Coeff: 0.395D-01 0.118D+00 0.249D+00 0.589D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=5.64D-09 MaxDP=6.29D-07 DE=-2.15D-10 OVMax= 1.00D-06 SCF Done: E(RB3LYP) = -3496.03815164 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0074 KE= 3.470187678809D+03 PE=-2.617025528118D+04 EE= 1.020514427581D+04 Leave Link 502 at Thu Oct 23 03:07:45 2014, MaxMem= 1048576000 cpu: 2129.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 03:07:46 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 Thu Oct 23 03:07:46 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 03:09:04 2014, MaxMem= 1048576000 cpu: 625.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-4.85154962D+00 5.46695316D-01-1.83732081D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001592282 -0.003098289 0.004540141 2 6 0.003363340 0.002155034 0.000523135 3 6 0.002400365 0.000253751 -0.000939153 4 6 -0.000638055 -0.003532328 0.002789576 5 6 0.000834679 0.000245925 -0.001239441 6 1 0.000268642 0.000378221 -0.001920784 7 1 -0.000409400 0.000769870 0.000201427 8 1 0.000212961 0.000679660 0.000113492 9 1 -0.003923675 0.000790039 0.003577953 10 8 -0.001950320 0.007123339 -0.004353423 11 8 -0.004996425 0.000340033 -0.001805902 12 8 0.002628322 0.001198750 -0.001733477 13 1 0.000543441 0.000955100 0.000555458 14 8 0.001481250 -0.000060369 -0.002434852 15 1 -0.000965947 0.001187405 0.001574457 16 6 -0.000581300 0.006671659 0.000053320 17 8 -0.001070746 -0.002900694 0.000566422 18 8 0.003744566 -0.004351468 0.000686106 19 6 -0.000084336 0.000856930 -0.000187718 20 1 -0.000238885 0.000147611 0.000354168 21 1 -0.000195735 0.000156244 -0.000402349 22 1 -0.000387438 -0.000298036 -0.000329590 23 6 0.006171973 -0.002708537 0.000322478 24 6 0.006330276 0.001021517 -0.001567479 25 6 0.000338872 -0.000134150 0.000715860 26 6 -0.002296742 0.001376248 0.001163782 27 6 0.002818013 0.001059519 0.000422056 28 1 -0.003507399 -0.001200258 0.001237407 29 1 -0.000000158 0.001572482 -0.000074406 30 1 0.001376890 0.000272922 -0.001119042 31 1 -0.001409830 0.000889757 -0.000029847 32 1 -0.000232235 0.000828129 0.000595910 33 8 -0.002488206 0.002045612 -0.004245680 34 8 0.000108737 -0.003909891 0.005715993 35 8 -0.000188881 0.000218575 -0.000168673 36 1 0.000213160 0.000231691 0.000514922 37 8 0.003442982 -0.005532574 -0.000697317 38 1 -0.000344198 -0.000075082 0.000000688 39 6 -0.002069424 -0.003807694 -0.003283273 40 8 0.002429018 -0.001276066 -0.000868246 41 8 -0.000276789 0.005258697 0.006422783 42 6 0.001971414 -0.005539582 0.002531077 43 6 -0.000501285 0.002939675 0.005278073 44 6 -0.000299451 -0.000120342 0.002605478 45 6 -0.003477307 -0.003322876 -0.002701794 46 6 -0.001480553 0.003943159 -0.001886935 47 1 0.000073820 0.000068368 -0.000734748 48 1 0.001905817 -0.000009029 -0.001205971 49 1 0.000495916 0.001342854 0.000608066 50 1 -0.002257780 -0.000955205 -0.000347976 51 1 -0.000285159 -0.001402074 -0.002018844 52 8 -0.001721155 0.000511751 -0.003202600 53 8 0.003314760 -0.004640656 -0.006030866 54 8 0.001586961 -0.000573357 -0.002139001 55 1 -0.001534543 0.001195686 0.001855553 56 8 0.001734187 0.000793330 0.001122553 57 1 -0.002375985 0.000637735 -0.000109762 58 6 0.000460889 0.004095473 0.003159827 59 8 0.002111261 -0.003090025 0.000130378 60 8 0.005117701 0.001010396 -0.005690007 61 6 -0.000347148 -0.000679876 0.003703426 62 1 -0.001013148 0.000874639 -0.000251214 63 1 -0.000411889 -0.000361408 -0.000508269 64 1 0.000510121 0.000741329 -0.000056465 65 6 0.000111082 -0.000121528 -0.000427231 66 6 -0.000606262 -0.003738842 -0.002844738 67 6 0.001873222 0.001792821 0.002036794 68 6 -0.000953673 0.000252680 0.002401134 69 6 0.000437739 0.000943209 0.002647138 70 1 -0.000506883 -0.000312455 0.000428846 71 1 -0.000152429 -0.000910428 -0.001382165 72 1 -0.000654616 0.000020343 0.000770442 73 1 -0.000261665 -0.000687783 0.000123743 74 1 0.001280373 0.000807874 0.002019220 75 8 -0.000535124 0.003864343 0.000200858 76 8 0.000401590 0.000170583 0.000871552 77 1 -0.001089386 -0.000776536 -0.000505021 78 8 -0.002230802 -0.000414517 0.000081098 79 1 0.002097710 0.000294203 -0.000935469 80 8 0.001271484 0.001271985 -0.000632805 81 1 0.000417746 -0.001972008 -0.000608514 82 6 0.000270374 0.000259037 -0.000783058 83 8 0.000722468 0.000948951 0.000783531 84 8 -0.000945737 0.000646677 0.000125534 85 6 -0.000095644 -0.001182101 -0.001357297 86 1 -0.000130951 0.000217341 0.000102361 87 1 -0.000138718 0.000118237 0.000222064 88 1 0.000066413 0.000436245 0.000580851 89 6 -0.002053015 0.001967346 -0.001334203 90 1 0.000354383 -0.000033605 0.000303091 91 1 0.000471352 -0.000458217 0.000217063 92 1 -0.000063962 -0.000145848 0.000308592 93 19 -0.011793593 -0.006517254 -0.002770271 ------------------------------------------------------------------- Cartesian Forces: Max 0.011793593 RMS 0.002221070 Leave Link 716 at Thu Oct 23 03:09:04 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 0.061303974 RMS 0.004602115 Search for a local minimum. Step number 8 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .46021D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 8 ITU= 0 -1 0 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00279 0.00294 0.00315 0.00361 0.00405 Eigenvalues --- 0.00488 0.00534 0.00549 0.00555 0.00725 Eigenvalues --- 0.00739 0.00747 0.00847 0.00922 0.00993 Eigenvalues --- 0.01051 0.01119 0.01203 0.01227 0.01310 Eigenvalues --- 0.01337 0.01393 0.01482 0.01485 0.01501 Eigenvalues --- 0.01503 0.01512 0.01514 0.01544 0.01553 Eigenvalues --- 0.01588 0.01611 0.01663 0.01696 0.01707 Eigenvalues --- 0.01708 0.01711 0.01721 0.01766 0.01811 Eigenvalues --- 0.02059 0.02199 0.02261 0.02322 0.02425 Eigenvalues --- 0.02742 0.02899 0.02977 0.03091 0.03194 Eigenvalues --- 0.03222 0.03563 0.04209 0.04242 0.04287 Eigenvalues --- 0.04354 0.04376 0.04473 0.04497 0.04607 Eigenvalues --- 0.04671 0.04805 0.04828 0.04873 0.04945 Eigenvalues --- 0.04968 0.05034 0.05094 0.05266 0.05277 Eigenvalues --- 0.05379 0.05422 0.05485 0.05533 0.05556 Eigenvalues --- 0.05782 0.06141 0.06294 0.06406 0.06418 Eigenvalues --- 0.06535 0.06561 0.06610 0.06707 0.06804 Eigenvalues --- 0.06833 0.06980 0.07043 0.07123 0.07166 Eigenvalues --- 0.07222 0.07268 0.07517 0.07597 0.07927 Eigenvalues --- 0.08322 0.08486 0.09242 0.09634 0.09915 Eigenvalues --- 0.10084 0.10154 0.10249 0.10281 0.10294 Eigenvalues --- 0.10432 0.10734 0.10744 0.10769 0.10955 Eigenvalues --- 0.10984 0.11078 0.11743 0.12240 0.12894 Eigenvalues --- 0.13902 0.14703 0.15156 0.15288 0.15753 Eigenvalues --- 0.15981 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16017 Eigenvalues --- 0.16094 0.16419 0.16702 0.16910 0.17254 Eigenvalues --- 0.17477 0.17567 0.17804 0.18213 0.18768 Eigenvalues --- 0.18909 0.19338 0.19641 0.19794 0.19960 Eigenvalues --- 0.20038 0.20210 0.20421 0.20487 0.21325 Eigenvalues --- 0.22822 0.23142 0.24108 0.24483 0.24756 Eigenvalues --- 0.24908 0.24945 0.24961 0.24979 0.24989 Eigenvalues --- 0.24991 0.24997 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25159 0.25474 0.25579 0.25855 Eigenvalues --- 0.26068 0.26255 0.26269 0.26430 0.26628 Eigenvalues --- 0.26678 0.26747 0.27022 0.27143 0.28537 Eigenvalues --- 0.29162 0.29492 0.29840 0.30963 0.31318 Eigenvalues --- 0.31360 0.31469 0.31544 0.31574 0.31578 Eigenvalues --- 0.31619 0.31695 0.31733 0.31821 0.31890 Eigenvalues --- 0.31905 0.31926 0.31972 0.32003 0.32020 Eigenvalues --- 0.32058 0.32130 0.33324 0.33718 0.33758 Eigenvalues --- 0.34036 0.34080 0.34164 0.34178 0.34203 Eigenvalues --- 0.34226 0.34230 0.34261 0.34270 0.34445 Eigenvalues --- 0.34464 0.39751 0.39991 0.40452 0.40551 Eigenvalues --- 0.41022 0.41232 0.41318 0.41390 0.41828 Eigenvalues --- 0.42035 0.42640 0.43259 0.43377 0.43462 Eigenvalues --- 0.43586 0.43802 0.43975 0.44748 0.45071 Eigenvalues --- 0.45359 0.45627 0.45749 0.45817 0.45879 Eigenvalues --- 0.45986 0.47316 0.48084 0.51905 0.52473 Eigenvalues --- 0.53345 0.54689 0.55580 0.56650 0.57661 Eigenvalues --- 0.57677 0.57741 0.57823 0.58006 0.58141 Eigenvalues --- 0.58205 0.63009 0.79579 0.96193 0.96935 Eigenvalues --- 1.01216 1.87153 3.06188 RFO step: Lambda=-2.30075583D-02 EMin= 2.78533964D-03 Quartic linear search produced a step of -0.40518. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.602 Iteration 1 RMS(Cart)= 0.09165715 RMS(Int)= 0.00189599 Iteration 2 RMS(Cart)= 0.00381914 RMS(Int)= 0.00005108 Iteration 3 RMS(Cart)= 0.00000721 RMS(Int)= 0.00005097 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005097 ITry= 1 IFail=0 DXMaxC= 6.52D-01 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53358 -0.00159 0.00040 0.00063 0.00109 2.53467 R2 2.58847 0.00093 0.00023 0.00209 0.00232 2.59079 R3 2.85380 0.00129 0.00001 0.00416 0.00417 2.85797 R4 2.89237 -0.00408 0.00020 -0.00805 -0.00790 2.88447 R5 2.05884 0.00017 0.00137 0.00080 0.00218 2.06101 R6 2.71727 0.00198 -0.00129 -0.00266 -0.00401 2.71326 R7 2.66522 -0.00104 -0.00195 -0.00228 -0.00423 2.66099 R8 2.91715 0.00241 -0.00043 0.00094 0.00051 2.91766 R9 2.07137 0.00060 0.00022 0.00126 0.00147 2.07284 R10 2.70630 0.00232 -0.00046 0.00232 0.00186 2.70817 R11 2.84050 0.00041 0.00009 0.00101 0.00116 2.84167 R12 2.06942 0.00066 0.00023 0.00109 0.00132 2.07074 R13 2.69492 -0.00145 -0.00044 -0.00205 -0.00248 2.69243 R14 2.04829 0.00031 0.00020 0.00060 0.00080 2.04908 R15 2.72565 0.00842 -0.00211 0.00864 0.00652 2.73217 R16 1.83305 -0.00061 -0.00067 -0.00119 -0.00186 1.83119 R17 1.83594 -0.00068 -0.00061 -0.00132 -0.00193 1.83401 R18 2.56937 -0.00176 0.00003 -0.00766 -0.00763 2.56174 R19 2.27213 0.00497 -0.00057 0.00140 0.00083 2.27296 R20 2.71091 0.00130 -0.00095 -0.00030 -0.00125 2.70966 R21 2.06379 -0.00005 0.00004 -0.00066 -0.00062 2.06317 R22 2.06562 0.00031 0.00012 0.00002 0.00014 2.06576 R23 2.06793 -0.00005 -0.00003 -0.00019 -0.00022 2.06771 R24 2.92147 -0.00428 -0.00008 -0.00067 -0.00073 2.92074 R25 2.06963 0.00018 0.00034 0.00022 0.00056 2.07019 R26 2.68267 -0.00588 0.00006 -0.00483 -0.00479 2.67788 R27 2.89779 0.00120 0.00071 0.00091 0.00162 2.89941 R28 2.92068 -0.00188 0.00105 -0.00297 -0.00196 2.91872 R29 2.06268 0.00097 0.00029 0.00092 0.00122 2.06390 R30 2.70604 -0.00030 -0.00155 0.00502 0.00346 2.70950 R31 2.63075 -0.00933 -0.00008 -0.00966 -0.00974 2.62101 R32 2.93062 0.00024 -0.00076 0.00108 0.00032 2.93094 R33 2.06673 0.00045 0.00031 0.00085 0.00117 2.06789 R34 2.67570 -0.00027 -0.00039 -0.00030 -0.00069 2.67502 R35 2.88949 0.00547 -0.00326 0.00773 0.00452 2.89402 R36 2.07858 0.00082 0.00020 0.00143 0.00163 2.08021 R37 2.68916 -0.00001 -0.00024 -0.00021 -0.00045 2.68871 R38 2.06696 0.00072 0.00020 0.00100 0.00120 2.06816 R39 2.70870 -0.00715 -0.00070 -0.00076 -0.00147 2.70723 R40 1.83709 -0.00047 -0.00065 -0.00124 -0.00189 1.83520 R41 1.83803 -0.00017 -0.00081 -0.00091 -0.00172 1.83631 R42 2.53542 -0.00072 0.00046 -0.00170 -0.00123 2.53418 R43 2.28996 0.00395 0.00004 0.00116 0.00120 2.29117 R44 2.71589 0.00189 -0.00082 0.00391 0.00309 2.71898 R45 2.93205 -0.01237 -0.00256 0.00292 0.00035 2.93240 R46 2.08248 0.00038 0.00026 0.00039 0.00065 2.08313 R47 2.67466 -0.00135 -0.00106 -0.00113 -0.00219 2.67248 R48 2.88682 0.00226 -0.00137 0.00931 0.00793 2.89475 R49 2.89592 0.00124 0.00155 -0.00214 -0.00060 2.89532 R50 2.06348 0.00112 0.00021 0.00189 0.00210 2.06558 R51 2.72280 0.00427 -0.00165 -0.00077 -0.00242 2.72038 R52 2.65089 0.00141 -0.00112 -0.00228 -0.00339 2.64750 R53 2.91293 0.00441 0.00063 0.00033 0.00097 2.91390 R54 2.06859 0.00151 0.00007 0.00275 0.00282 2.07141 R55 2.68484 0.00061 -0.00031 0.00081 0.00050 2.68533 R56 2.92877 -0.00214 0.00012 -0.00210 -0.00198 2.92679 R57 2.06451 0.00068 0.00035 0.00132 0.00167 2.06618 R58 2.67032 -0.00172 -0.00010 -0.00206 -0.00216 2.66816 R59 2.06042 0.00131 0.00026 0.00187 0.00213 2.06255 R60 2.71022 0.00167 -0.00054 0.00200 0.00146 2.71168 R61 1.83736 -0.00026 -0.00074 -0.00101 -0.00175 1.83561 R62 1.83432 -0.00025 -0.00062 -0.00093 -0.00155 1.83277 R63 2.49714 0.00259 -0.00088 -0.00191 -0.00279 2.49435 R64 2.31955 0.00423 -0.00043 0.00194 0.00155 2.32111 R65 6.43223 0.00606 0.00496 0.04778 0.05268 6.48491 R66 2.74620 0.00135 -0.00114 0.00315 0.00201 2.74821 R67 4.55071 0.00532 -0.00062 0.06337 0.06281 4.61352 R68 2.05595 -0.00044 0.00056 -0.00045 0.00011 2.05605 R69 2.05834 -0.00028 0.00014 -0.00090 -0.00076 2.05758 R70 2.05536 -0.00064 0.00033 -0.00148 -0.00115 2.05421 R71 2.89916 -0.00164 0.00085 -0.00197 -0.00111 2.89804 R72 2.08218 0.00041 0.00026 0.00080 0.00105 2.08324 R73 2.68767 0.00039 0.00003 0.00069 0.00072 2.68839 R74 2.88705 -0.00056 0.00042 0.00107 0.00148 2.88853 R75 2.91393 0.00016 0.00024 -0.00040 -0.00017 2.91376 R76 2.06598 0.00074 0.00021 0.00102 0.00124 2.06721 R77 2.69875 -0.00178 -0.00028 -0.00491 -0.00519 2.69356 R78 2.66119 0.00039 -0.00039 0.00004 -0.00035 2.66085 R79 2.91095 0.00116 0.00009 0.00292 0.00301 2.91397 R80 2.06763 0.00039 0.00032 0.00078 0.00110 2.06873 R81 2.66714 -0.00079 -0.00020 -0.00105 -0.00125 2.66589 R82 2.89947 0.00118 0.00003 0.00465 0.00469 2.90415 R83 2.07085 0.00044 0.00027 0.00076 0.00103 2.07188 R84 2.67501 -0.00207 0.00027 -0.00164 -0.00137 2.67364 R85 2.06720 0.00066 0.00031 0.00130 0.00161 2.06881 R86 1.83433 -0.00075 -0.00061 -0.00123 -0.00184 1.83249 R87 1.83688 -0.00041 -0.00065 -0.00116 -0.00182 1.83506 R88 1.83742 -0.00097 -0.00019 -0.00092 -0.00111 1.83631 R89 2.52072 0.00012 0.00042 -0.00075 -0.00033 2.52039 R90 2.29926 0.00058 -0.00005 0.00010 0.00005 2.29931 R91 2.72189 0.00062 -0.00055 0.00183 0.00128 2.72317 R92 2.06540 -0.00010 0.00004 -0.00025 -0.00021 2.06519 R93 2.06523 -0.00007 0.00004 -0.00022 -0.00019 2.06504 R94 2.05900 -0.00012 0.00006 -0.00040 -0.00034 2.05866 R95 2.06424 -0.00009 0.00006 -0.00011 -0.00005 2.06418 R96 2.05978 -0.00029 0.00012 -0.00067 -0.00055 2.05923 R97 2.06715 0.00011 -0.00003 -0.00005 -0.00008 2.06706 A1 2.17716 -0.00082 0.00018 -0.00109 -0.00110 2.17606 A2 2.21603 0.00055 -0.00009 -0.00071 -0.00076 2.21526 A3 1.88882 0.00028 -0.00011 0.00107 0.00100 1.88982 A4 1.93816 0.00163 -0.00001 -0.00603 -0.00601 1.93215 A5 1.96299 -0.00132 0.00073 -0.00418 -0.00377 1.95922 A6 1.98724 -0.00737 0.00231 -0.00772 -0.00533 1.98191 A7 1.88972 -0.00089 -0.00045 -0.00464 -0.00506 1.88466 A8 1.90071 0.00377 -0.00163 0.00634 0.00465 1.90536 A9 1.77655 0.00467 -0.00121 0.01829 0.01720 1.79376 A10 1.92000 -0.00008 -0.00031 -0.00605 -0.00651 1.91349 A11 1.88342 0.00070 -0.00001 0.00216 0.00222 1.88565 A12 1.89739 -0.00318 0.00050 -0.00317 -0.00264 1.89474 A13 1.88929 -0.00063 -0.00023 -0.00118 -0.00138 1.88791 A14 1.92706 0.00289 -0.00032 0.00724 0.00696 1.93402 A15 1.94624 0.00027 0.00037 0.00076 0.00109 1.94733 A16 1.90655 0.00085 -0.00075 -0.00096 -0.00175 1.90480 A17 1.87096 0.00050 -0.00025 -0.00097 -0.00121 1.86976 A18 1.95465 -0.00115 0.00025 -0.00247 -0.00219 1.95245 A19 1.91354 -0.00070 0.00001 0.00041 0.00047 1.91401 A20 1.99242 0.00018 0.00050 0.00072 0.00118 1.99361 A21 1.82008 0.00029 0.00023 0.00340 0.00363 1.82371 A22 2.10295 -0.00014 0.00020 0.00178 0.00190 2.10485 A23 2.09883 -0.00048 0.00006 -0.00312 -0.00303 2.09581 A24 2.08114 0.00060 -0.00025 0.00140 0.00119 2.08232 A25 2.07848 0.00113 -0.00094 -0.00542 -0.00677 2.07171 A26 2.06911 0.02725 -0.00760 0.02569 0.01809 2.08720 A27 1.87493 0.00139 -0.00048 0.00237 0.00189 1.87682 A28 1.89698 -0.00005 -0.00018 -0.00220 -0.00238 1.89460 A29 2.07852 -0.00016 0.00109 0.00475 0.00582 2.08434 A30 2.12613 -0.00313 0.00175 -0.00520 -0.00347 2.12267 A31 2.07352 0.00338 -0.00299 0.00178 -0.00124 2.07228 A32 2.17822 0.00069 -0.00069 0.00050 -0.00019 2.17803 A33 1.84510 0.00021 -0.00052 -0.00202 -0.00253 1.84257 A34 1.95982 0.00022 0.00004 -0.00067 -0.00063 1.95919 A35 1.91497 0.00033 -0.00025 -0.00034 -0.00058 1.91438 A36 1.93069 -0.00014 0.00032 0.00040 0.00071 1.93140 A37 1.89989 -0.00020 0.00023 0.00124 0.00147 1.90136 A38 1.91172 -0.00041 0.00016 0.00133 0.00150 1.91322 A39 1.91621 0.00203 0.00002 -0.00258 -0.00264 1.91357 A40 1.97009 0.00362 0.00058 0.00540 0.00594 1.97603 A41 1.92467 -0.00853 -0.00118 -0.00782 -0.00898 1.91568 A42 1.81878 0.00041 -0.00009 0.01006 0.00998 1.82876 A43 1.86152 0.00302 0.00158 -0.00688 -0.00535 1.85618 A44 1.96614 0.00017 -0.00075 0.00194 0.00123 1.96737 A45 1.92462 -0.00286 0.00129 -0.00716 -0.00588 1.91874 A46 1.90284 0.00625 0.00322 0.00604 0.00917 1.91201 A47 1.89992 0.00845 0.00059 0.01124 0.01192 1.91184 A48 1.90751 -0.00232 -0.00429 0.00013 -0.00413 1.90338 A49 1.94983 -0.00789 -0.00229 -0.00058 -0.00289 1.94694 A50 1.87805 -0.00123 0.00161 -0.00947 -0.00792 1.87013 A51 1.92088 -0.00142 -0.00061 -0.00008 -0.00081 1.92006 A52 1.90468 0.00033 0.00094 -0.00022 0.00075 1.90543 A53 1.99161 -0.00071 -0.00005 -0.00148 -0.00150 1.99011 A54 1.88507 -0.00292 -0.00032 0.00320 0.00289 1.88796 A55 1.91879 0.00462 -0.00005 -0.00361 -0.00361 1.91518 A56 1.83840 -0.00005 0.00012 0.00262 0.00273 1.84113 A57 1.96868 -0.00622 -0.00161 0.00376 0.00202 1.97070 A58 1.88397 0.00363 0.00012 -0.00970 -0.00958 1.87439 A59 1.95094 -0.00167 0.00133 0.00239 0.00364 1.95459 A60 1.85960 0.00087 0.00127 -0.00950 -0.00821 1.85139 A61 1.88607 0.00607 -0.00235 0.01736 0.01498 1.90105 A62 1.91200 -0.00264 0.00133 -0.00539 -0.00401 1.90799 A63 1.83555 -0.00985 0.00255 -0.01012 -0.00758 1.82797 A64 1.96891 0.00553 -0.00647 0.02083 0.01434 1.98325 A65 1.92628 0.00280 0.00067 -0.00274 -0.00212 1.92416 A66 1.88811 0.00205 0.00280 -0.00707 -0.00424 1.88386 A67 1.92171 -0.00067 0.00037 -0.00342 -0.00306 1.91865 A68 1.92101 -0.00032 0.00028 0.00154 0.00180 1.92281 A69 2.02060 -0.00724 -0.00367 0.00696 0.00323 2.02383 A70 2.09324 -0.06130 -0.00659 -0.03618 -0.04277 2.05047 A71 1.88449 0.00033 -0.00042 -0.00116 -0.00158 1.88291 A72 1.87475 0.00047 -0.00043 0.00011 -0.00032 1.87443 A73 1.90703 -0.00027 0.00073 0.00009 0.00052 1.90756 A74 2.19985 0.00008 0.00039 0.00192 0.00201 2.20186 A75 2.17554 0.00029 -0.00102 -0.00046 -0.00178 2.17376 A76 2.03416 0.00125 -0.00036 0.00440 0.00404 2.03820 A77 1.86594 0.00279 0.00076 -0.00836 -0.00759 1.85835 A78 1.94514 0.00660 0.00131 -0.00875 -0.00747 1.93767 A79 1.94223 -0.02796 -0.00730 0.00560 -0.00166 1.94056 A80 1.92722 -0.00405 0.00083 0.00888 0.00968 1.93690 A81 1.83240 0.01032 0.00128 0.00273 0.00399 1.83639 A82 1.94601 0.01205 0.00302 0.00045 0.00345 1.94945 A83 1.95821 -0.00259 -0.00001 -0.00176 -0.00178 1.95643 A84 1.96392 0.00151 0.00166 -0.00315 -0.00153 1.96239 A85 1.88954 -0.00270 0.00307 -0.00308 0.00001 1.88954 A86 1.88496 -0.00145 -0.00045 0.00057 0.00014 1.88509 A87 1.92420 0.00070 -0.00051 -0.00359 -0.00410 1.92010 A88 1.83947 0.00504 -0.00406 0.01174 0.00769 1.84716 A89 1.97511 0.00132 -0.00002 -0.00337 -0.00343 1.97168 A90 1.86897 -0.00069 0.00017 0.00340 0.00359 1.87256 A91 1.91117 0.00010 -0.00015 -0.00239 -0.00256 1.90861 A92 1.88289 0.00044 0.00022 0.00265 0.00289 1.88578 A93 1.87122 -0.00117 -0.00061 -0.00210 -0.00272 1.86850 A94 1.95586 0.00005 0.00042 0.00190 0.00232 1.95818 A95 1.95413 -0.00294 -0.00258 -0.00632 -0.00894 1.94519 A96 1.85749 -0.00121 -0.00040 -0.00657 -0.00698 1.85051 A97 1.97660 0.00315 0.00104 0.00278 0.00383 1.98042 A98 1.88372 0.00050 0.00056 0.00264 0.00315 1.88688 A99 1.94564 0.00045 0.00103 -0.00242 -0.00140 1.94425 A100 1.83772 0.00005 0.00047 0.01089 0.01135 1.84907 A101 1.93187 -0.01130 -0.00189 -0.01622 -0.01810 1.91377 A102 1.87454 0.01289 0.00154 0.00161 0.00308 1.87763 A103 1.93340 -0.00337 -0.00001 -0.00248 -0.00244 1.93096 A104 1.88368 0.00357 0.00083 -0.00267 -0.00193 1.88175 A105 1.92328 -0.00113 -0.00215 0.01487 0.01273 1.93601 A106 1.91576 -0.00008 0.00181 0.00464 0.00641 1.92217 A107 2.04614 -0.00540 -0.00318 -0.00316 -0.00639 2.03975 A108 2.06924 -0.00117 0.00010 -0.00310 -0.00300 2.06624 A109 1.85888 0.00069 -0.00050 -0.00051 -0.00102 1.85786 A110 1.87417 -0.00052 -0.00012 -0.00411 -0.00423 1.86994 A111 2.20630 0.00837 0.00142 -0.00386 -0.00265 2.20366 A112 2.04760 -0.00901 0.00216 0.00284 0.00505 2.05265 A113 2.41645 -0.01604 -0.00588 0.00184 -0.00427 2.41218 A114 2.02823 0.00074 -0.00357 0.00188 -0.00172 2.02652 A115 1.61744 0.00510 0.00357 -0.00748 -0.00410 1.61334 A116 2.22395 0.00851 -0.00368 0.01505 0.01137 2.23531 A117 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0.00026 0.02514 0.02541 -3.13719 D180 1.95070 -0.00102 0.00067 -0.01496 -0.01421 1.93649 D181 -2.26909 -0.00117 0.00113 -0.00476 -0.00369 -2.27278 D182 -0.19781 0.00019 -0.00026 -0.00654 -0.00681 -0.20462 D183 -0.02976 0.00580 0.00145 0.04045 0.04187 0.01211 D184 -3.12060 0.00385 0.00119 0.01954 0.02075 -3.09985 D185 2.84801 -0.00529 -0.00228 0.01259 0.01031 2.85832 D186 1.04929 0.00161 -0.00004 0.02110 0.02106 1.07035 D187 3.12063 0.00093 0.00045 0.02006 0.02051 3.14114 D188 -1.08794 0.00129 0.00022 0.02135 0.02157 -1.06637 D189 3.07804 0.00208 -0.00077 0.02312 0.02232 3.10036 D190 1.04341 0.00019 0.00038 0.01545 0.01584 1.05925 D191 -1.06145 0.00000 0.00015 0.00952 0.00966 -1.05178 D192 0.98853 0.00201 -0.00047 0.02428 0.02382 1.01235 D193 -1.04610 0.00013 0.00069 0.01661 0.01734 -1.02876 D194 3.13223 -0.00007 0.00045 0.01068 0.01116 -3.13979 D195 -1.15679 0.00240 -0.00096 0.02412 0.02315 -1.13364 D196 3.09177 0.00051 0.00020 0.01645 0.01667 3.10843 D197 0.98691 0.00032 -0.00003 0.01052 0.01049 0.99740 D198 1.03805 0.00138 -0.00023 0.00866 0.00836 1.04641 D199 -1.03381 0.00091 0.00029 0.01003 0.01030 -1.02352 D200 -3.05368 -0.00011 0.00083 0.00697 0.00777 -3.04591 D201 2.95872 -0.00006 -0.00013 -0.00458 -0.00473 2.95399 D202 -0.23198 0.00029 -0.00015 0.00179 0.00162 -0.23037 D203 -1.26250 -0.00023 -0.00017 -0.00625 -0.00643 -1.26892 D204 1.82999 0.00012 -0.00019 0.00011 -0.00008 1.82991 D205 0.79122 -0.00020 -0.00032 -0.00596 -0.00625 0.78497 D206 -2.39948 0.00015 -0.00034 0.00040 0.00009 -2.39938 D207 2.89156 0.00105 0.00095 0.02869 0.02962 2.92117 D208 0.81932 0.00124 0.00142 0.03643 0.03785 0.85717 D209 -1.17956 0.00098 0.00091 0.02984 0.03073 -1.14883 D210 0.88266 0.00088 0.00069 0.02345 0.02413 0.90679 D211 -1.18957 0.00107 0.00116 0.03120 0.03236 -1.15721 D212 3.09473 0.00080 0.00064 0.02460 0.02524 3.11997 D213 -1.26317 0.00076 0.00065 0.02483 0.02548 -1.23770 D214 2.94778 0.00095 0.00112 0.03257 0.03371 2.98148 D215 0.94889 0.00069 0.00061 0.02597 0.02659 0.97548 D216 -0.95348 -0.00102 -0.00099 -0.02934 -0.03030 -0.98379 D217 -3.03593 -0.00085 -0.00097 -0.02963 -0.03056 -3.06649 D218 1.13972 -0.00096 -0.00055 -0.03008 -0.03063 1.10909 D219 -2.82068 -0.00068 -0.00021 -0.01572 -0.01599 -2.83667 D220 -0.71067 -0.00097 -0.00044 -0.01839 -0.01883 -0.72950 D221 1.30505 -0.00046 -0.00058 -0.01133 -0.01184 1.29321 D222 -0.91149 0.00032 0.00041 0.00646 0.00693 -0.90456 D223 1.15695 0.00064 -0.00017 0.00730 0.00715 1.16410 D224 -3.07835 0.00098 0.00063 0.01431 0.01497 -3.06339 D225 1.15302 -0.00025 0.00002 -0.00105 -0.00101 1.15201 D226 -3.06173 0.00008 -0.00057 -0.00021 -0.00079 -3.06252 D227 -1.01384 0.00041 0.00023 0.00679 0.00703 -1.00682 D228 -3.09507 0.00015 0.00041 0.00599 0.00644 -3.08863 D229 -1.02663 0.00047 -0.00018 0.00684 0.00665 -1.01997 D230 1.02125 0.00081 0.00062 0.01384 0.01447 1.03573 D231 -1.12958 0.00124 0.00077 0.02798 0.02878 -1.10080 D232 1.05555 0.00125 0.00061 0.02701 0.02757 1.08312 D233 3.12533 0.00151 0.00060 0.02778 0.02839 -3.12946 D234 -1.11308 0.00007 -0.00145 -0.02436 -0.02583 -1.13891 D235 0.98636 -0.00111 -0.00062 -0.02399 -0.02463 0.96173 D236 3.09759 -0.00061 -0.00023 -0.01741 -0.01766 3.07993 D237 3.09773 0.00024 -0.00098 -0.02201 -0.02298 3.07475 D238 -1.08601 -0.00093 -0.00015 -0.02164 -0.02177 -1.10779 D239 1.02522 -0.00043 0.00025 -0.01506 -0.01481 1.01041 D240 1.06997 0.00001 -0.00178 -0.02980 -0.03158 1.03839 D241 -3.11377 -0.00116 -0.00096 -0.02943 -0.03038 3.13903 D242 -1.00254 -0.00067 -0.00056 -0.02285 -0.02342 -1.02596 D243 0.98813 0.00075 -0.00021 0.01149 0.01125 0.99939 D244 -1.16323 0.00106 0.00009 0.01537 0.01548 -1.14776 D245 3.06543 0.00071 0.00001 0.01156 0.01158 3.07701 D246 3.11508 0.00016 -0.00007 0.00257 0.00250 3.11758 D247 0.02274 -0.00012 -0.00012 -0.00372 -0.00383 0.01891 D248 -1.06487 0.00002 0.00010 0.00154 0.00164 -1.06323 D249 1.04639 0.00005 -0.00003 0.00020 0.00017 1.04656 D250 3.13129 0.00001 0.00004 0.00071 0.00076 3.13205 Item Value Threshold Converged? Maximum Force 0.061304 0.000450 NO RMS Force 0.004602 0.000300 NO Maximum Displacement 0.651782 0.001800 NO RMS Displacement 0.092263 0.001200 NO Predicted change in Energy=-8.516378D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:09:05 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.594484 0.701848 1.962457 2 6 0 -4.503662 -0.794103 0.068885 3 6 0 -5.955002 -0.388452 -0.173884 4 6 0 -6.705542 -0.315246 1.173386 5 6 0 -5.913404 0.528196 2.133787 6 1 0 -6.427131 -1.166171 -0.786613 7 1 0 -7.673823 0.159126 0.978052 8 1 0 -6.422885 1.013731 2.958683 9 1 0 -4.447751 -1.810284 0.460989 10 8 0 -3.843978 0.077250 1.000051 11 8 0 -3.692502 -0.695737 -1.077929 12 8 0 -5.968833 0.883382 -0.834202 13 1 0 -6.852959 1.007051 -1.211073 14 8 0 -7.036112 -1.609978 1.667728 15 1 0 -6.243222 -1.998377 2.070688 16 6 0 -3.666515 1.525182 2.827479 17 8 0 -3.866457 2.861717 2.934196 18 8 0 -2.695394 1.042446 3.347684 19 6 0 -5.063576 3.544145 2.537668 20 1 0 -4.757714 4.568976 2.318209 21 1 0 -5.531080 3.085351 1.662490 22 1 0 -5.773948 3.556006 3.369816 23 6 0 -2.599236 -1.385194 -3.064222 24 6 0 -0.782321 -0.896495 -1.546819 25 6 0 -1.066690 -2.084937 -0.602210 26 6 0 -2.369235 -2.807125 -1.035095 27 6 0 -3.330753 -1.894103 -1.801391 28 1 0 -2.692232 -2.124961 -3.866853 29 1 0 -1.207003 -1.709196 0.415916 30 1 0 -2.084732 -3.606970 -1.735856 31 1 0 -4.229359 -2.448755 -2.088840 32 1 0 -1.329799 -0.013614 -1.209750 33 8 0 -1.203363 -1.229039 -2.876456 34 8 0 0.583504 -0.660525 -1.597298 35 8 0 -0.007338 -3.020024 -0.517426 36 1 0 0.280434 -3.227414 -1.421476 37 8 0 -3.057076 -3.375086 0.073355 38 1 0 -2.435040 -3.966107 0.529460 39 6 0 -3.275223 -0.106132 -3.575230 40 8 0 -4.495635 -0.406444 -4.042963 41 8 0 -2.798925 1.008755 -3.562533 42 6 0 1.305179 1.596981 -1.015623 43 6 0 3.165377 0.125567 -0.479757 44 6 0 3.555312 0.374038 -1.940461 45 6 0 2.350951 0.322036 -2.901961 46 6 0 1.019114 0.584528 -2.156265 47 1 0 1.792795 2.467117 -1.484942 48 1 0 4.255457 -0.418103 -2.230014 49 1 0 2.503336 1.131746 -3.620723 50 1 0 0.272285 0.977738 -2.848293 51 1 0 2.817477 -0.897530 -0.315402 52 8 0 2.136410 1.023937 -0.025333 53 8 0 4.283065 0.386822 0.323557 54 8 0 4.129372 1.668334 -2.061051 55 1 0 4.913732 1.675786 -1.488104 56 8 0 2.289808 -0.865697 -3.662945 57 1 0 2.150520 -1.596761 -3.041037 58 6 0 0.003440 2.139602 -0.417662 59 8 0 -0.282348 2.242374 0.866877 60 8 0 -0.853547 2.548941 -1.196557 61 6 0 0.553518 1.887453 2.002796 62 1 0 1.463121 2.484414 1.996365 63 1 0 -0.067774 2.132855 2.862631 64 1 0 0.794949 0.827649 1.989289 65 6 0 5.876435 -1.312593 1.098824 66 6 0 7.251009 0.388713 2.038498 67 6 0 6.029530 1.227855 2.464253 68 6 0 4.789283 0.329342 2.643803 69 6 0 4.589512 -0.529084 1.384839 70 1 0 6.071695 -1.960490 1.969105 71 1 0 5.823202 1.944819 1.663117 72 1 0 4.958716 -0.336675 3.498081 73 1 0 3.747931 -1.213737 1.531503 74 1 0 8.060515 1.040652 1.697413 75 8 0 6.980847 -0.436371 0.908043 76 8 0 7.627198 -0.371953 3.162108 77 1 0 8.532554 -0.694409 3.032900 78 8 0 6.332827 2.006226 3.601049 79 1 0 6.530608 1.387795 4.323136 80 8 0 3.619907 1.070179 2.936143 81 1 0 3.515347 1.696603 2.200669 82 6 0 5.765894 -2.237058 -0.113447 83 8 0 6.953761 -2.725018 -0.473604 84 8 0 4.714371 -2.527898 -0.652126 85 6 0 6.950711 -3.634484 -1.591394 86 1 0 6.342924 -4.513879 -1.364280 87 1 0 6.553020 -3.140994 -2.481599 88 1 0 7.992614 -3.914800 -1.741875 89 6 0 -5.246467 0.669568 -4.633444 90 1 0 -4.674116 1.139828 -5.436209 91 1 0 -6.153999 0.213695 -5.028420 92 1 0 -5.498992 1.418189 -3.876946 93 19 0 -3.289949 2.462827 -1.326213 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0865166 0.0293118 0.0262639 Leave Link 202 at Thu Oct 23 03:09:05 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9005.9238404382 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 03:09:05 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= 883 RedAO= T EigKep= 1.05D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 762 772 775 776 781 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 03:09:08 2014, MaxMem= 1048576000 cpu: 22.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 03:09:08 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= -0.002611 -0.009242 -0.003036 Rot= 0.999999 0.000734 -0.000111 -0.000732 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.84711691225 Leave Link 401 at Thu Oct 23 03:09:27 2014, MaxMem= 1048576000 cpu: 149.5 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.00003617512 DIIS: error= 3.74D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.00003617512 IErMin= 1 ErrMin= 3.74D-03 ErrMax= 3.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-02 BMatP= 2.50D-02 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.74D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.911 Goal= None Shift= 0.000 GapD= 0.911 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.09D-04 MaxDP=3.24D-02 OVMax= 3.45D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.09D-04 CP: 1.00D+00 E= -3496.04604176462 Delta-E= -0.046005589498 Rises=F Damp=F DIIS: error= 7.32D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.04604176462 IErMin= 2 ErrMin= 7.32D-04 ErrMax= 7.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.39D-04 BMatP= 2.50D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.32D-03 Coeff-Com: -0.408D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.405D-01 0.104D+01 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=7.02D-05 MaxDP=7.49D-03 DE=-4.60D-02 OVMax= 1.15D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 6.83D-05 CP: 1.00D+00 1.05D+00 E= -3496.04562268709 Delta-E= 0.000419077529 Rises=F Damp=F DIIS: error= 1.14D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.04604176462 IErMin= 2 ErrMin= 7.32D-04 ErrMax= 1.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-03 BMatP= 7.39D-04 IDIUse=3 WtCom= 2.29D-01 WtEn= 7.71D-01 Coeff-Com: -0.475D-01 0.660D+00 0.388D+00 Coeff-En: 0.000D+00 0.613D+00 0.387D+00 Coeff: -0.109D-01 0.624D+00 0.387D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=4.54D-05 MaxDP=7.23D-03 DE= 4.19D-04 OVMax= 7.51D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.98D-05 CP: 1.00D+00 1.07D+00 4.09D-01 E= -3496.04684050193 Delta-E= -0.001217814839 Rises=F Damp=F DIIS: error= 2.54D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.04684050193 IErMin= 4 ErrMin= 2.54D-04 ErrMax= 2.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 7.39D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 Coeff-Com: -0.202D-01 0.220D+00 0.232D+00 0.568D+00 Coeff-En: 0.000D+00 0.000D+00 0.211D-01 0.979D+00 Coeff: -0.201D-01 0.219D+00 0.232D+00 0.569D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=1.82D-03 DE=-1.22D-03 OVMax= 2.12D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.15D-06 CP: 1.00D+00 1.08D+00 4.77D-01 6.57D-01 E= -3496.04691391289 Delta-E= -0.000073410962 Rises=F Damp=F DIIS: error= 7.85D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.04691391289 IErMin= 5 ErrMin= 7.85D-05 ErrMax= 7.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-05 BMatP= 1.08D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.667D-02 0.600D-01 0.984D-01 0.354D+00 0.494D+00 Coeff: -0.667D-02 0.600D-01 0.984D-01 0.354D+00 0.494D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=4.08D-06 MaxDP=5.10D-04 DE=-7.34D-05 OVMax= 5.10D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.36D-06 CP: 1.00D+00 1.08D+00 4.88D-01 7.39D-01 6.57D-01 E= -3496.04692471581 Delta-E= -0.000010802922 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.04692471581 IErMin= 6 ErrMin= 1.48D-05 ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-07 BMatP= 1.45D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.902D-03 0.247D-02 0.205D-01 0.107D+00 0.231D+00 0.640D+00 Coeff: -0.902D-03 0.247D-02 0.205D-01 0.107D+00 0.231D+00 0.640D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=1.26D-04 DE=-1.08D-05 OVMax= 2.33D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.67D-07 CP: 1.00D+00 1.08D+00 4.91D-01 7.55D-01 6.95D-01 CP: 7.05D-01 E= -3496.04692512010 Delta-E= -0.000000404287 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.04692512010 IErMin= 7 ErrMin= 1.16D-05 ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-07 BMatP= 6.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.334D-03-0.723D-02-0.307D-03 0.213D-01 0.816D-01 0.410D+00 Coeff-Com: 0.495D+00 Coeff: 0.334D-03-0.723D-02-0.307D-03 0.213D-01 0.816D-01 0.410D+00 Coeff: 0.495D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=5.38D-07 MaxDP=9.15D-05 DE=-4.04D-07 OVMax= 1.25D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.37D-07 CP: 1.00D+00 1.08D+00 4.91D-01 7.58D-01 7.07D-01 CP: 7.90D-01 5.98D-01 E= -3496.04692527310 Delta-E= -0.000000153001 Rises=F Damp=F DIIS: error= 4.68D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.04692527310 IErMin= 8 ErrMin= 4.68D-06 ErrMax= 4.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-08 BMatP= 2.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.340D-03-0.516D-02-0.291D-02-0.253D-03 0.229D-01 0.183D+00 Coeff-Com: 0.313D+00 0.488D+00 Coeff: 0.340D-03-0.516D-02-0.291D-02-0.253D-03 0.229D-01 0.183D+00 Coeff: 0.313D+00 0.488D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.84D-07 MaxDP=2.36D-05 DE=-1.53D-07 OVMax= 5.25D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.27D-07 CP: 1.00D+00 1.08D+00 4.91D-01 7.58D-01 7.11D-01 CP: 8.05D-01 6.59D-01 6.67D-01 E= -3496.04692529248 Delta-E= -0.000000019381 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.04692529248 IErMin= 9 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-09 BMatP= 2.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-03-0.135D-02-0.126D-02-0.317D-02-0.107D-02 0.276D-01 Coeff-Com: 0.790D-01 0.252D+00 0.648D+00 Coeff: 0.109D-03-0.135D-02-0.126D-02-0.317D-02-0.107D-02 0.276D-01 Coeff: 0.790D-01 0.252D+00 0.648D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=6.12D-08 MaxDP=7.90D-06 DE=-1.94D-08 OVMax= 1.04D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.63D-08 CP: 1.00D+00 1.08D+00 4.91D-01 7.59D-01 7.12D-01 CP: 8.12D-01 6.73D-01 7.31D-01 8.11D-01 E= -3496.04692529406 Delta-E= -0.000000001577 Rises=F Damp=F DIIS: error= 3.21D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.04692529406 IErMin=10 ErrMin= 3.21D-07 ErrMax= 3.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-10 BMatP= 1.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-04-0.984D-04-0.325D-03-0.168D-02-0.330D-02-0.683D-02 Coeff-Com: 0.586D-02 0.811D-01 0.359D+00 0.567D+00 Coeff: 0.184D-04-0.984D-04-0.325D-03-0.168D-02-0.330D-02-0.683D-02 Coeff: 0.586D-02 0.811D-01 0.359D+00 0.567D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=2.45D-08 MaxDP=2.33D-06 DE=-1.58D-09 OVMax= 4.66D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.77D-08 CP: 1.00D+00 1.08D+00 4.91D-01 7.59D-01 7.12D-01 CP: 8.12D-01 6.77D-01 7.50D-01 8.70D-01 7.28D-01 E= -3496.04692529415 Delta-E= -0.000000000091 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.04692529415 IErMin=11 ErrMin= 1.71D-07 ErrMax= 1.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-11 BMatP= 3.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-05 0.114D-03-0.434D-04-0.650D-03-0.193D-02-0.782D-02 Coeff-Com: -0.663D-02 0.181D-01 0.142D+00 0.364D+00 0.493D+00 Coeff: -0.225D-05 0.114D-03-0.434D-04-0.650D-03-0.193D-02-0.782D-02 Coeff: -0.663D-02 0.181D-01 0.142D+00 0.364D+00 0.493D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=9.74D-09 MaxDP=1.32D-06 DE=-9.09D-11 OVMax= 2.16D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.91D-09 CP: 1.00D+00 1.08D+00 4.91D-01 7.59D-01 7.12D-01 CP: 8.12D-01 6.79D-01 7.56D-01 8.86D-01 7.80D-01 CP: 6.22D-01 E= -3496.04692529408 Delta-E= 0.000000000071 Rises=F Damp=F DIIS: error= 4.86D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -3496.04692529415 IErMin=12 ErrMin= 4.86D-08 ErrMax= 4.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-12 BMatP= 6.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-05 0.811D-04 0.162D-04-0.157D-03-0.688D-03-0.361D-02 Coeff-Com: -0.468D-02-0.618D-03 0.332D-01 0.133D+00 0.280D+00 0.564D+00 Coeff: -0.387D-05 0.811D-04 0.162D-04-0.157D-03-0.688D-03-0.361D-02 Coeff: -0.468D-02-0.618D-03 0.332D-01 0.133D+00 0.280D+00 0.564D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=3.15D-09 MaxDP=3.99D-07 DE= 7.09D-11 OVMax= 6.28D-07 SCF Done: E(RB3LYP) = -3496.04692529 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0074 KE= 3.470209774352D+03 PE=-2.618435981022D+04 EE= 1.021217927014D+04 Leave Link 502 at Thu Oct 23 03:14:46 2014, MaxMem= 1048576000 cpu: 2542.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 03:14:46 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 Thu Oct 23 03:14:46 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 03:16:05 2014, MaxMem= 1048576000 cpu: 627.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-4.89801918D+00 4.09218882D-01-2.01131690D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000605107 -0.003219168 0.004434823 2 6 0.004323940 -0.002595973 0.001727433 3 6 0.000879394 -0.000983740 -0.000610029 4 6 -0.001238533 -0.001001608 0.001890563 5 6 0.001119438 0.000210347 -0.001048434 6 1 0.000514667 0.000882820 -0.001753067 7 1 -0.000316058 0.000497667 0.000533209 8 1 0.000154141 0.000081556 -0.000052888 9 1 -0.003185179 -0.000681664 0.002409984 10 8 -0.001315974 0.007160054 -0.005635807 11 8 -0.002301608 0.001314021 -0.000894819 12 8 0.003129087 0.000619101 -0.001553545 13 1 -0.000530658 0.000913173 0.000472750 14 8 0.000960836 0.000370157 -0.002695487 15 1 -0.000383918 0.000514473 0.002005311 16 6 -0.000526228 0.006776385 0.000274602 17 8 -0.001861625 -0.002469933 0.000583350 18 8 0.004004401 -0.005209727 -0.000217915 19 6 0.000247215 0.000924579 -0.000130144 20 1 -0.000440274 -0.000031459 0.000003157 21 1 -0.000029652 0.000506644 -0.000349771 22 1 -0.000600273 -0.000175225 -0.000322655 23 6 0.004892420 -0.002393174 -0.003259449 24 6 0.001920029 0.000453304 -0.000526997 25 6 -0.000000266 -0.000418663 0.000151221 26 6 -0.001994305 0.000408522 0.001384806 27 6 0.001867809 0.001433661 0.002675006 28 1 -0.002169577 -0.001406528 0.001805706 29 1 0.000108272 0.001284638 -0.000496316 30 1 0.000971210 0.000645602 -0.001292059 31 1 -0.001112346 0.000913037 0.000549229 32 1 -0.000558470 0.000333338 0.000207783 33 8 -0.003291822 0.000764706 -0.003739769 34 8 -0.000575191 -0.004160910 0.003501809 35 8 -0.000420296 0.000068108 0.001028564 36 1 0.000758440 -0.000143144 -0.000141547 37 8 0.000658916 -0.000424086 -0.001988129 38 1 0.000386610 -0.000203675 0.000281189 39 6 -0.004540077 -0.004752893 -0.000380895 40 8 0.003707797 -0.000986033 -0.001668996 41 8 0.000792738 0.003914223 0.001918291 42 6 -0.000573393 -0.002895963 0.000738767 43 6 -0.000855147 -0.000374140 0.004910796 44 6 -0.000044553 -0.000562638 0.002476249 45 6 -0.003522536 -0.002182809 -0.001082729 46 6 0.001225997 0.005666989 -0.000733401 47 1 0.000204300 0.000261077 0.000855454 48 1 0.001243366 0.000761632 -0.000906625 49 1 -0.000267660 0.000238819 -0.000039518 50 1 -0.001031264 -0.000711859 0.000440118 51 1 -0.000005199 -0.000346393 -0.002275756 52 8 -0.001499723 0.002565616 -0.002660114 53 8 0.004312818 -0.002660951 -0.004890010 54 8 0.001473657 -0.000642489 -0.002473459 55 1 -0.000479709 0.001136117 0.001964443 56 8 0.001844598 0.001477855 0.000344367 57 1 -0.002167335 -0.000287756 0.000283555 58 6 -0.000206576 0.003137317 0.000429500 59 8 0.001253497 -0.002251940 0.002810539 60 8 0.005926466 0.000640690 -0.005025050 61 6 -0.000563227 -0.001022694 0.001513415 62 1 -0.000389033 0.000525739 0.000287340 63 1 0.000000045 -0.000225223 0.000315147 64 1 0.000698006 0.000598965 0.000162586 65 6 -0.000067143 -0.001158177 0.000093587 66 6 -0.000576631 -0.002052749 -0.002611113 67 6 0.001691545 0.000542852 0.000991578 68 6 0.000349416 0.000109930 0.001133276 69 6 -0.000595781 0.000899739 0.001721722 70 1 -0.000465048 -0.000219405 -0.000057704 71 1 0.000227177 -0.000419989 -0.000661694 72 1 -0.001477497 0.000408987 0.000505975 73 1 0.000453581 -0.000568635 0.000614976 74 1 0.000794258 0.000431428 0.001453414 75 8 -0.000483016 0.002849933 -0.000021657 76 8 -0.000419079 0.000554095 0.001898931 77 1 -0.000062862 -0.000839612 -0.000587163 78 8 -0.002269174 0.000110429 -0.000739497 79 1 0.002006581 -0.000349409 0.000091606 80 8 0.001656978 0.000507894 0.000533162 81 1 -0.000780267 -0.001320318 -0.000986879 82 6 0.000445291 0.001137104 -0.000811189 83 8 0.000648885 0.000693507 0.000964324 84 8 -0.000630563 -0.000215532 0.000161692 85 6 -0.000329003 -0.000608491 -0.000777598 86 1 -0.000011432 0.000058317 0.000017665 87 1 -0.000013235 0.000048835 0.000071679 88 1 0.000049553 0.000232512 0.000326651 89 6 -0.001512706 0.001738281 -0.000869368 90 1 0.000199033 -0.000114677 0.000196604 91 1 0.000356985 -0.000295025 0.000182102 92 1 -0.000274005 -0.000311898 0.000384492 93 19 -0.008889159 -0.004428400 0.000254743 ------------------------------------------------------------------- Cartesian Forces: Max 0.008889159 RMS 0.001884421 Leave Link 716 at Thu Oct 23 03:16:05 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 0.040572382 RMS 0.002862096 Search for a local minimum. Step number 9 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .28621D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 9 DE= -8.77D-03 DEPred=-8.52D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.84D-01 DXNew= 2.1213D-01 1.4529D+00 Trust test= 1.03D+00 RLast= 4.84D-01 DXMaxT set to 2.12D-01 ITU= 1 0 -1 0 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00289 0.00297 0.00345 0.00361 0.00401 Eigenvalues --- 0.00489 0.00500 0.00552 0.00572 0.00693 Eigenvalues --- 0.00738 0.00784 0.00849 0.00860 0.01022 Eigenvalues --- 0.01050 0.01147 0.01164 0.01211 0.01322 Eigenvalues --- 0.01338 0.01403 0.01482 0.01491 0.01503 Eigenvalues --- 0.01511 0.01513 0.01542 0.01552 0.01554 Eigenvalues --- 0.01598 0.01659 0.01688 0.01703 0.01707 Eigenvalues --- 0.01711 0.01721 0.01729 0.01796 0.01884 Eigenvalues --- 0.02044 0.02199 0.02261 0.02340 0.02425 Eigenvalues --- 0.02746 0.02919 0.02993 0.03109 0.03213 Eigenvalues --- 0.03241 0.03724 0.04181 0.04272 0.04299 Eigenvalues --- 0.04336 0.04417 0.04471 0.04489 0.04633 Eigenvalues --- 0.04752 0.04780 0.04825 0.04854 0.04963 Eigenvalues --- 0.04973 0.05069 0.05077 0.05277 0.05294 Eigenvalues --- 0.05410 0.05437 0.05508 0.05563 0.05587 Eigenvalues --- 0.05792 0.06122 0.06281 0.06377 0.06489 Eigenvalues --- 0.06523 0.06565 0.06613 0.06757 0.06870 Eigenvalues --- 0.06905 0.06974 0.07057 0.07143 0.07167 Eigenvalues --- 0.07176 0.07471 0.07589 0.07605 0.07866 Eigenvalues --- 0.08313 0.09177 0.09265 0.09615 0.09834 Eigenvalues --- 0.10152 0.10211 0.10266 0.10302 0.10312 Eigenvalues --- 0.10425 0.10749 0.10760 0.10787 0.10979 Eigenvalues --- 0.10983 0.11122 0.11712 0.12133 0.13069 Eigenvalues --- 0.13886 0.14681 0.15139 0.15270 0.15765 Eigenvalues --- 0.15953 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16021 0.16047 Eigenvalues --- 0.16088 0.16467 0.16675 0.16979 0.17215 Eigenvalues --- 0.17448 0.17797 0.18008 0.18215 0.18908 Eigenvalues --- 0.19008 0.19317 0.19691 0.19842 0.20010 Eigenvalues --- 0.20183 0.20275 0.20365 0.20667 0.21292 Eigenvalues --- 0.22723 0.23371 0.24086 0.24525 0.24575 Eigenvalues --- 0.24796 0.24921 0.24974 0.24989 0.24994 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25052 0.25282 0.25487 0.25616 0.25926 Eigenvalues --- 0.26154 0.26253 0.26331 0.26423 0.26612 Eigenvalues --- 0.26703 0.26723 0.27048 0.27542 0.28801 Eigenvalues --- 0.29384 0.29775 0.30263 0.31235 0.31334 Eigenvalues --- 0.31384 0.31472 0.31561 0.31578 0.31608 Eigenvalues --- 0.31676 0.31726 0.31820 0.31887 0.31904 Eigenvalues --- 0.31926 0.31967 0.32003 0.32018 0.32053 Eigenvalues --- 0.32128 0.32449 0.33622 0.33747 0.34027 Eigenvalues --- 0.34069 0.34163 0.34177 0.34194 0.34206 Eigenvalues --- 0.34226 0.34230 0.34265 0.34443 0.34458 Eigenvalues --- 0.34654 0.39861 0.39989 0.40493 0.40525 Eigenvalues --- 0.40922 0.41230 0.41334 0.41453 0.41764 Eigenvalues --- 0.42440 0.42877 0.43254 0.43367 0.43504 Eigenvalues --- 0.43640 0.43803 0.43994 0.44958 0.45050 Eigenvalues --- 0.45581 0.45729 0.45814 0.45870 0.45944 Eigenvalues --- 0.46362 0.47339 0.49047 0.52063 0.52966 Eigenvalues --- 0.53388 0.54808 0.55470 0.56655 0.57663 Eigenvalues --- 0.57677 0.57740 0.57827 0.58010 0.58141 Eigenvalues --- 0.58205 0.62953 0.79554 0.96190 0.96929 Eigenvalues --- 1.01031 1.66483 2.43525 RFO step: Lambda=-1.24923893D-02 EMin= 2.89030365D-03 Quartic linear search produced a step of 0.62821. Iteration 1 RMS(Cart)= 0.18232401 RMS(Int)= 0.00614113 Iteration 2 RMS(Cart)= 0.01672555 RMS(Int)= 0.00035996 Iteration 3 RMS(Cart)= 0.00013197 RMS(Int)= 0.00035510 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00035510 ITry= 1 IFail=0 DXMaxC= 1.08D+00 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53467 -0.00105 0.00068 0.00036 0.00133 2.53600 R2 2.59079 0.00009 0.00146 0.00166 0.00302 2.59381 R3 2.85797 0.00058 0.00262 0.00648 0.00910 2.86707 R4 2.88447 -0.00244 -0.00496 -0.00576 -0.01094 2.87353 R5 2.06101 0.00134 0.00137 0.00828 0.00965 2.07066 R6 2.71326 0.00067 -0.00252 -0.00248 -0.00541 2.70785 R7 2.66099 -0.00269 -0.00266 -0.00750 -0.01016 2.65082 R8 2.91766 0.00211 0.00032 0.00525 0.00559 2.92325 R9 2.07284 0.00013 0.00092 0.00029 0.00121 2.07405 R10 2.70817 0.00183 0.00117 0.00266 0.00383 2.71200 R11 2.84167 0.00058 0.00073 0.00172 0.00286 2.84453 R12 2.07074 0.00040 0.00083 0.00101 0.00184 2.07257 R13 2.69243 -0.00117 -0.00156 -0.00265 -0.00421 2.68823 R14 2.04908 -0.00008 0.00050 -0.00026 0.00024 2.04932 R15 2.73217 0.00268 0.00410 -0.00077 0.00333 2.73550 R16 1.83119 0.00042 -0.00117 0.00087 -0.00030 1.83089 R17 1.83401 0.00031 -0.00121 0.00052 -0.00069 1.83332 R18 2.56174 -0.00086 -0.00479 -0.00967 -0.01447 2.54727 R19 2.27296 0.00523 0.00052 0.00371 0.00423 2.27719 R20 2.70966 0.00148 -0.00079 0.00296 0.00217 2.71183 R21 2.06317 -0.00016 -0.00039 -0.00141 -0.00179 2.06138 R22 2.06576 0.00008 0.00009 -0.00035 -0.00026 2.06550 R23 2.06771 0.00015 -0.00014 0.00006 -0.00008 2.06763 R24 2.92074 -0.00231 -0.00046 0.00598 0.00550 2.92625 R25 2.07019 -0.00019 0.00035 -0.00120 -0.00085 2.06934 R26 2.67788 -0.00397 -0.00301 -0.00299 -0.00597 2.67192 R27 2.89941 -0.00001 0.00102 0.00387 0.00489 2.90430 R28 2.91872 -0.00251 -0.00123 0.00225 0.00099 2.91971 R29 2.06390 0.00061 0.00076 0.00210 0.00286 2.06676 R30 2.70950 0.00422 0.00217 0.01061 0.01287 2.72236 R31 2.62101 -0.00370 -0.00612 -0.00402 -0.01013 2.61087 R32 2.93094 -0.00144 0.00020 -0.00817 -0.00804 2.92291 R33 2.06789 -0.00004 0.00073 -0.00023 0.00051 2.06840 R34 2.67502 0.00035 -0.00043 0.00209 0.00165 2.67667 R35 2.89402 0.00060 0.00284 -0.01971 -0.01686 2.87716 R36 2.08021 0.00061 0.00102 0.00191 0.00293 2.08314 R37 2.68871 -0.00159 -0.00028 -0.00466 -0.00495 2.68376 R38 2.06816 0.00031 0.00076 0.00011 0.00086 2.06902 R39 2.70723 -0.00171 -0.00092 0.01037 0.00945 2.71668 R40 1.83520 0.00039 -0.00119 0.00037 -0.00081 1.83439 R41 1.83631 0.00050 -0.00108 0.00063 -0.00045 1.83586 R42 2.53418 -0.00164 -0.00078 -0.00543 -0.00621 2.52798 R43 2.29117 0.00393 0.00076 0.00332 0.00407 2.29524 R44 2.71898 0.00146 0.00194 0.00638 0.00832 2.72731 R45 2.93240 -0.00461 0.00022 -0.00510 -0.00489 2.92751 R46 2.08313 -0.00007 0.00041 -0.00087 -0.00047 2.08266 R47 2.67248 -0.00089 -0.00137 -0.00122 -0.00260 2.66988 R48 2.89475 0.00107 0.00498 0.00026 0.00524 2.89999 R49 2.89532 0.00058 -0.00038 -0.00115 -0.00156 2.89376 R50 2.06558 -0.00002 0.00132 -0.00099 0.00033 2.06591 R51 2.72038 0.00390 -0.00152 0.00746 0.00592 2.72630 R52 2.64750 0.00229 -0.00213 0.00156 -0.00057 2.64693 R53 2.91390 0.00380 0.00061 0.00600 0.00664 2.92054 R54 2.07141 0.00048 0.00177 0.00154 0.00331 2.07472 R55 2.68533 0.00090 0.00031 0.00303 0.00334 2.68868 R56 2.92679 -0.00167 -0.00124 -0.00638 -0.00758 2.91921 R57 2.06618 0.00017 0.00105 0.00058 0.00163 2.06781 R58 2.66816 -0.00133 -0.00136 -0.00317 -0.00453 2.66363 R59 2.06255 0.00017 0.00134 -0.00016 0.00118 2.06372 R60 2.71168 0.00194 0.00092 0.00643 0.00735 2.71903 R61 1.83561 0.00078 -0.00110 0.00142 0.00032 1.83593 R62 1.83277 0.00071 -0.00097 0.00108 0.00010 1.83287 R63 2.49435 0.00456 -0.00175 0.00223 0.00048 2.49483 R64 2.32111 0.00394 0.00097 -0.00001 0.00239 2.32350 R65 6.48491 0.00173 0.03310 0.04465 0.07572 6.56064 R66 2.74821 0.00167 0.00126 0.00766 0.00892 2.75713 R67 4.61352 0.00652 0.03946 0.09957 0.14112 4.75464 R68 2.05605 -0.00004 0.00007 -0.00101 -0.00094 2.05511 R69 2.05758 0.00020 -0.00048 0.00057 0.00009 2.05767 R70 2.05421 -0.00043 -0.00072 -0.00272 -0.00345 2.05076 R71 2.89804 -0.00079 -0.00070 -0.00247 -0.00315 2.89489 R72 2.08324 0.00000 0.00066 -0.00031 0.00036 2.08359 R73 2.68839 0.00045 0.00045 0.00228 0.00275 2.69114 R74 2.88853 -0.00077 0.00093 0.00125 0.00218 2.89071 R75 2.91376 -0.00061 -0.00011 -0.00320 -0.00333 2.91043 R76 2.06721 0.00039 0.00078 0.00059 0.00136 2.06857 R77 2.69356 -0.00100 -0.00326 -0.00511 -0.00840 2.68515 R78 2.66085 0.00107 -0.00022 0.00293 0.00271 2.66356 R79 2.91397 0.00081 0.00189 0.00349 0.00537 2.91933 R80 2.06873 0.00016 0.00069 0.00054 0.00123 2.06996 R81 2.66589 -0.00071 -0.00079 -0.00156 -0.00234 2.66355 R82 2.90415 0.00065 0.00294 0.00419 0.00717 2.91133 R83 2.07188 -0.00008 0.00065 -0.00082 -0.00017 2.07171 R84 2.67364 -0.00125 -0.00086 -0.00142 -0.00228 2.67136 R85 2.06881 0.00009 0.00101 0.00007 0.00108 2.06989 R86 1.83249 0.00030 -0.00116 0.00083 -0.00033 1.83216 R87 1.83506 0.00070 -0.00114 0.00122 0.00007 1.83514 R88 1.83631 -0.00002 -0.00070 0.00040 -0.00030 1.83601 R89 2.52039 -0.00001 -0.00021 -0.00207 -0.00228 2.51811 R90 2.29931 0.00053 0.00003 0.00033 0.00036 2.29967 R91 2.72317 0.00046 0.00080 0.00441 0.00521 2.72837 R92 2.06519 -0.00004 -0.00013 -0.00040 -0.00053 2.06466 R93 2.06504 -0.00003 -0.00012 -0.00040 -0.00052 2.06453 R94 2.05866 -0.00006 -0.00021 -0.00066 -0.00087 2.05779 R95 2.06418 -0.00009 -0.00003 -0.00045 -0.00048 2.06370 R96 2.05923 -0.00024 -0.00035 -0.00095 -0.00130 2.05793 R97 2.06706 0.00012 -0.00005 -0.00019 -0.00024 2.06682 A1 2.17606 -0.00082 -0.00069 -0.00317 -0.00526 2.17080 A2 2.21526 0.00123 -0.00048 0.00278 0.00275 2.21802 A3 1.88982 -0.00040 0.00063 -0.00071 0.00042 1.89024 A4 1.93215 0.00128 -0.00378 -0.01035 -0.01381 1.91833 A5 1.95922 -0.00085 -0.00237 -0.00869 -0.01296 1.94626 A6 1.98191 -0.00390 -0.00335 0.00373 0.00091 1.98282 A7 1.88466 0.00001 -0.00318 0.00686 0.00383 1.88848 A8 1.90536 0.00282 0.00292 0.00968 0.01230 1.91766 A9 1.79376 0.00081 0.01081 0.00028 0.01193 1.80569 A10 1.91349 -0.00048 -0.00409 -0.00654 -0.01148 1.90201 A11 1.88565 0.00079 0.00140 0.00598 0.00774 1.89339 A12 1.89474 -0.00242 -0.00166 -0.00295 -0.00440 1.89035 A13 1.88791 0.00019 -0.00087 0.00048 -0.00001 1.88790 A14 1.93402 0.00203 0.00437 0.01013 0.01461 1.94863 A15 1.94733 -0.00013 0.00068 -0.00727 -0.00677 1.94055 A16 1.90480 0.00044 -0.00110 0.00698 0.00531 1.91011 A17 1.86976 0.00074 -0.00076 0.00310 0.00247 1.87223 A18 1.95245 -0.00097 -0.00138 -0.00941 -0.01058 1.94187 A19 1.91401 -0.00049 0.00030 0.00376 0.00431 1.91832 A20 1.99361 0.00021 0.00074 -0.00561 -0.00483 1.98878 A21 1.82371 0.00009 0.00228 0.00171 0.00390 1.82760 A22 2.10485 0.00017 0.00119 0.00462 0.00509 2.10994 A23 2.09581 -0.00027 -0.00190 -0.00479 -0.00634 2.08947 A24 2.08232 0.00009 0.00075 0.00023 0.00133 2.08366 A25 2.07171 0.00094 -0.00425 -0.00442 -0.01162 2.06009 A26 2.08720 0.01596 0.01137 -0.01783 -0.00646 2.08075 A27 1.87682 0.00091 0.00119 0.00256 0.00374 1.88056 A28 1.89460 0.00042 -0.00149 -0.00090 -0.00239 1.89222 A29 2.08434 -0.00024 0.00366 0.00348 0.00688 2.09122 A30 2.12267 -0.00413 -0.00218 -0.01849 -0.02092 2.10174 A31 2.07228 0.00442 -0.00078 0.01766 0.01664 2.08893 A32 2.17803 0.00114 -0.00012 0.00442 0.00430 2.18233 A33 1.84257 0.00042 -0.00159 -0.00067 -0.00227 1.84030 A34 1.95919 0.00022 -0.00040 -0.00170 -0.00211 1.95708 A35 1.91438 0.00066 -0.00037 0.00297 0.00260 1.91699 A36 1.93140 -0.00060 0.00045 -0.00361 -0.00317 1.92823 A37 1.90136 -0.00021 0.00092 0.00166 0.00258 1.90394 A38 1.91322 -0.00046 0.00094 0.00141 0.00234 1.91556 A39 1.91357 0.00130 -0.00166 -0.00943 -0.01126 1.90231 A40 1.97603 0.00004 0.00373 0.00079 0.00427 1.98030 A41 1.91568 -0.00350 -0.00564 -0.01989 -0.02547 1.89022 A42 1.82876 0.00182 0.00627 0.01638 0.02276 1.85152 A43 1.85618 0.00029 -0.00336 0.00617 0.00235 1.85853 A44 1.96737 0.00042 0.00077 0.00763 0.00837 1.97574 A45 1.91874 -0.00429 -0.00369 -0.00560 -0.00932 1.90942 A46 1.91201 0.00337 0.00576 0.00650 0.01220 1.92421 A47 1.91184 0.00668 0.00749 -0.02021 -0.01278 1.89906 A48 1.90338 0.00057 -0.00259 -0.00864 -0.01126 1.89212 A49 1.94694 -0.00497 -0.00182 0.00516 0.00324 1.95018 A50 1.87013 -0.00115 -0.00498 0.02365 0.01875 1.88888 A51 1.92006 -0.00149 -0.00051 0.00306 0.00229 1.92236 A52 1.90543 -0.00117 0.00047 -0.00772 -0.00719 1.89824 A53 1.99011 0.00146 -0.00094 0.00647 0.00563 1.99574 A54 1.88796 -0.00172 0.00182 -0.00070 0.00126 1.88923 A55 1.91518 0.00308 -0.00227 -0.00119 -0.00344 1.91174 A56 1.84113 -0.00032 0.00171 -0.00052 0.00116 1.84229 A57 1.97070 -0.00244 0.00127 -0.00968 -0.00859 1.96211 A58 1.87439 0.00259 -0.00602 -0.00447 -0.01066 1.86373 A59 1.95459 -0.00160 0.00229 0.00493 0.00731 1.96189 A60 1.85139 -0.00033 -0.00516 0.00154 -0.00375 1.84764 A61 1.90105 0.00237 0.00941 -0.00222 0.00721 1.90826 A62 1.90799 -0.00051 -0.00252 0.01042 0.00795 1.91594 A63 1.82797 -0.00588 -0.00476 0.01688 0.01209 1.84006 A64 1.98325 0.00145 0.00901 -0.02050 -0.01131 1.97195 A65 1.92416 0.00337 -0.00133 -0.00323 -0.00473 1.91943 A66 1.88386 0.00240 -0.00266 -0.00200 -0.00489 1.87897 A67 1.91865 -0.00040 -0.00192 0.00811 0.00636 1.92501 A68 1.92281 -0.00119 0.00113 0.00222 0.00329 1.92610 A69 2.02383 -0.00337 0.00203 -0.00227 -0.00085 2.02298 A70 2.05047 -0.04057 -0.02687 0.01101 -0.01586 2.03461 A71 1.88291 0.00103 -0.00099 0.00268 0.00169 1.88460 A72 1.87443 -0.00008 -0.00020 -0.00317 -0.00337 1.87107 A73 1.90756 -0.00073 0.00033 -0.00327 -0.00317 1.90439 A74 2.20186 0.00030 0.00126 0.00043 0.00147 2.20333 A75 2.17376 0.00043 -0.00112 0.00299 0.00165 2.17541 A76 2.03820 0.00137 0.00254 0.00153 0.00406 2.04226 A77 1.85835 0.00086 -0.00477 0.01005 0.00510 1.86346 A78 1.93767 0.00356 -0.00469 0.00288 -0.00150 1.93617 A79 1.94056 -0.01140 -0.00105 -0.04902 -0.04988 1.89068 A80 1.93690 -0.00234 0.00608 0.00101 0.00684 1.94373 A81 1.83639 0.00653 0.00250 0.00012 0.00211 1.83850 A82 1.94945 0.00272 0.00217 0.03349 0.03532 1.98477 A83 1.95643 -0.00153 -0.00112 -0.01241 -0.01361 1.94283 A84 1.96239 -0.00001 -0.00096 -0.00324 -0.00427 1.95812 A85 1.88954 -0.00207 0.00000 -0.01029 -0.01040 1.87914 A86 1.88509 -0.00048 0.00009 0.00128 0.00124 1.88633 A87 1.92010 0.00090 -0.00257 -0.00209 -0.00493 1.91517 A88 1.84716 0.00352 0.00483 0.02914 0.03403 1.88120 A89 1.97168 0.00054 -0.00216 0.00215 0.00007 1.97175 A90 1.87256 -0.00038 0.00225 0.00329 0.00553 1.87809 A91 1.90861 0.00046 -0.00161 0.00075 -0.00090 1.90771 A92 1.88578 0.00047 0.00181 -0.00037 0.00145 1.88723 A93 1.86850 -0.00067 -0.00171 0.00028 -0.00151 1.86700 A94 1.95818 -0.00043 0.00146 -0.00632 -0.00484 1.95334 A95 1.94519 -0.00055 -0.00562 -0.00017 -0.00576 1.93942 A96 1.85051 -0.00057 -0.00439 -0.00794 -0.01243 1.83808 A97 1.98042 0.00131 0.00240 0.00608 0.00852 1.98894 A98 1.88688 -0.00007 0.00198 0.00160 0.00349 1.89037 A99 1.94425 -0.00016 -0.00088 -0.00372 -0.00462 1.93962 A100 1.84907 -0.00002 0.00713 0.00400 0.01117 1.86024 A101 1.91377 -0.00709 -0.01137 -0.01788 -0.02927 1.88450 A102 1.87763 0.00877 0.00194 -0.00076 0.00127 1.87890 A103 1.93096 -0.00322 -0.00153 -0.00239 -0.00385 1.92711 A104 1.88175 0.00150 -0.00121 0.01251 0.01108 1.89283 A105 1.93601 0.00056 0.00800 0.00585 0.01370 1.94971 A106 1.92217 -0.00019 0.00403 0.00274 0.00651 1.92868 A107 2.03975 -0.00183 -0.00402 0.00688 0.00269 2.04244 A108 2.06624 -0.00005 -0.00188 -0.00196 -0.00384 2.06240 A109 1.85786 0.00087 -0.00064 0.00110 0.00046 1.85832 A110 1.86994 -0.00005 -0.00266 -0.00564 -0.00830 1.86165 A111 2.20366 0.00116 -0.00166 0.00838 0.00442 2.20808 A112 2.05265 -0.00484 0.00317 -0.02301 -0.01808 2.03457 A113 2.41218 -0.00362 -0.00268 -0.03832 -0.04356 2.36861 A114 2.02652 0.00372 -0.00108 0.01561 0.01377 2.04029 A115 1.61334 0.00059 -0.00258 0.00191 -0.00235 1.61099 A116 2.23531 0.00428 0.00714 0.02905 0.03619 2.27150 A117 1.91983 -0.00052 -0.00217 -0.00644 -0.00862 1.91121 A118 1.80683 0.00029 -0.00278 -0.00290 -0.00570 1.80112 A119 1.93466 0.00101 0.00009 0.00571 0.00579 1.94045 A120 1.93697 -0.00040 0.00190 -0.00210 -0.00024 1.93673 A121 1.92748 -0.00020 0.00087 0.00071 0.00158 1.92906 A122 1.93508 -0.00015 0.00188 0.00476 0.00663 1.94171 A123 1.87724 -0.00003 -0.00120 -0.00076 -0.00200 1.87524 A124 1.94099 0.00030 0.00118 -0.00130 -0.00040 1.94059 A125 1.97819 -0.00007 -0.00106 0.00285 0.00199 1.98018 A126 1.90747 -0.00015 -0.00072 -0.00005 -0.00072 1.90675 A127 1.85819 0.00031 0.00156 0.00274 0.00425 1.86244 A128 1.89894 -0.00037 0.00023 -0.00331 -0.00297 1.89598 A129 1.92621 0.00004 -0.00107 -0.00198 -0.00293 1.92328 A130 1.96478 -0.00029 -0.00285 -0.00667 -0.00995 1.95483 A131 1.86013 -0.00055 0.00141 -0.00161 -0.00009 1.86004 A132 1.81105 0.00024 0.00472 0.00893 0.01380 1.82485 A133 1.95310 -0.00010 -0.00235 -0.00585 -0.00831 1.94479 A134 1.95067 0.00069 -0.00003 0.00700 0.00708 1.95775 A135 1.93072 0.00005 -0.00151 -0.00419 -0.00611 1.92461 A136 1.87933 -0.00028 -0.00214 -0.00273 -0.00485 1.87449 A137 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0.33562 -0.00026 0.00251 0.00487 0.00742 0.34304 D164 2.35789 0.00005 0.00971 0.00800 0.01768 2.37558 D165 1.05103 -0.00157 -0.02040 -0.05261 -0.07303 0.97800 D166 -3.09042 -0.00105 -0.02504 -0.04939 -0.07440 3.11837 D167 -1.02446 -0.00114 -0.02307 -0.05325 -0.07631 -1.10077 D168 -1.47264 0.00045 0.02097 0.00003 0.02092 -1.45172 D169 0.59012 -0.00241 0.00795 -0.01477 -0.00701 0.58311 D170 2.70468 -0.00091 0.01931 0.00179 0.02099 2.72567 D171 2.78349 0.00149 0.02825 0.00878 0.03705 2.82054 D172 -1.43694 -0.00138 0.01523 -0.00603 0.00912 -1.42781 D173 0.67763 0.00013 0.02659 0.01054 0.03712 0.71475 D174 0.75870 0.00165 0.01895 0.00505 0.02403 0.78273 D175 2.82146 -0.00122 0.00594 -0.00975 -0.00390 2.81756 D176 -1.34716 0.00029 0.01729 0.00681 0.02410 -1.32306 D177 1.12287 0.00129 0.01561 0.05172 0.06733 1.19020 D178 -1.08935 0.00109 0.02203 0.05012 0.07212 -1.01722 D179 -3.13719 0.00127 0.01596 0.04780 0.06380 -3.07339 D180 1.93649 0.00040 -0.00893 0.01590 0.00720 1.94369 D181 -2.27278 0.00026 -0.00232 0.02371 0.02123 -2.25155 D182 -0.20462 0.00072 -0.00428 0.02127 0.01692 -0.18770 D183 0.01211 0.00333 0.02631 0.07467 0.10209 0.11420 D184 -3.09985 0.00172 0.01303 0.03459 0.04757 -3.05228 D185 2.85832 -0.00241 0.00648 -0.00773 -0.00231 2.85601 D186 1.07035 0.00118 0.01323 0.03884 0.05204 1.12239 D187 3.14114 0.00063 0.01289 0.03177 0.04469 -3.09735 D188 -1.06637 0.00111 0.01355 0.03849 0.05205 -1.01432 D189 3.10036 0.00092 0.01402 0.02324 0.03716 3.13752 D190 1.05925 0.00025 0.00995 0.01587 0.02582 1.08506 D191 -1.05178 0.00033 0.00607 0.01427 0.02030 -1.03148 D192 1.01235 0.00094 0.01497 0.02453 0.03952 1.05187 D193 -1.02876 0.00028 0.01089 0.01717 0.02817 -1.00059 D194 -3.13979 0.00035 0.00701 0.01557 0.02266 -3.11713 D195 -1.13364 0.00125 0.01454 0.02777 0.04226 -1.09138 D196 3.10843 0.00058 0.01047 0.02041 0.03091 3.13935 D197 0.99740 0.00066 0.00659 0.01881 0.02540 1.02280 D198 1.04641 0.00056 0.00525 0.00983 0.01482 1.06122 D199 -1.02352 0.00051 0.00647 0.01159 0.01798 -1.00554 D200 -3.04591 0.00042 0.00488 0.01019 0.01495 -3.03096 D201 2.95399 -0.00006 -0.00297 -0.00226 -0.00530 2.94869 D202 -0.23037 -0.00019 0.00102 -0.01782 -0.01686 -0.24723 D203 -1.26892 0.00007 -0.00404 0.00019 -0.00387 -1.27279 D204 1.82991 -0.00007 -0.00005 -0.01537 -0.01543 1.81448 D205 0.78497 -0.00012 -0.00393 -0.00009 -0.00395 0.78102 D206 -2.39938 -0.00026 0.00006 -0.01565 -0.01551 -2.41489 D207 2.92117 0.00078 0.01861 0.02750 0.04602 2.96719 D208 0.85717 0.00072 0.02378 0.03169 0.05546 0.91263 D209 -1.14883 0.00069 0.01931 0.02539 0.04466 -1.10417 D210 0.90679 0.00064 0.01516 0.02174 0.03681 0.94360 D211 -1.15721 0.00058 0.02033 0.02592 0.04625 -1.11096 D212 3.11997 0.00055 0.01586 0.01963 0.03545 -3.12776 D213 -1.23770 0.00034 0.01600 0.01825 0.03422 -1.20348 D214 2.98148 0.00028 0.02118 0.02244 0.04366 3.02515 D215 0.97548 0.00025 0.01670 0.01614 0.03287 1.00835 D216 -0.98379 -0.00063 -0.01904 -0.03042 -0.04940 -1.03319 D217 -3.06649 -0.00066 -0.01920 -0.03009 -0.04916 -3.11565 D218 1.10909 -0.00105 -0.01924 -0.03220 -0.05150 1.05759 D219 -2.83667 -0.00055 -0.01004 -0.02256 -0.03282 -2.86949 D220 -0.72950 -0.00091 -0.01183 -0.02946 -0.04127 -0.77077 D221 1.29321 -0.00024 -0.00744 -0.01752 -0.02476 1.26845 D222 -0.90456 -0.00011 0.00435 0.00401 0.00851 -0.89605 D223 1.16410 0.00051 0.00449 0.00982 0.01434 1.17844 D224 -3.06339 0.00043 0.00940 0.00982 0.01930 -3.04408 D225 1.15201 -0.00032 -0.00064 -0.00179 -0.00238 1.14962 D226 -3.06252 0.00030 -0.00050 0.00402 0.00345 -3.05907 D227 -1.00682 0.00022 0.00441 0.00402 0.00841 -0.99841 D228 -3.08863 -0.00016 0.00404 0.00648 0.01061 -3.07803 D229 -1.01997 0.00046 0.00418 0.01228 0.01644 -1.00353 D230 1.03573 0.00038 0.00909 0.01228 0.02140 1.05713 D231 -1.10080 0.00104 0.01808 0.04772 0.06593 -1.03486 D232 1.08312 0.00106 0.01732 0.04285 0.06003 1.14316 D233 -3.12946 0.00126 0.01783 0.04719 0.06503 -3.06443 D234 -1.13891 -0.00007 -0.01623 -0.01939 -0.03569 -1.17461 D235 0.96173 -0.00049 -0.01547 -0.02034 -0.03586 0.92587 D236 3.07993 -0.00040 -0.01109 -0.01600 -0.02719 3.05274 D237 3.07475 -0.00029 -0.01443 -0.01987 -0.03430 3.04045 D238 -1.10779 -0.00070 -0.01368 -0.02082 -0.03446 -1.14225 D239 1.01041 -0.00062 -0.00930 -0.01649 -0.02579 0.98462 D240 1.03839 0.00021 -0.01984 -0.01897 -0.03883 0.99956 D241 3.13903 -0.00020 -0.01909 -0.01992 -0.03900 3.10004 D242 -1.02596 -0.00012 -0.01471 -0.01558 -0.03033 -1.05628 D243 0.99939 0.00097 0.00707 0.04214 0.04911 1.04850 D244 -1.14776 0.00118 0.00972 0.04132 0.05112 -1.09663 D245 3.07701 0.00105 0.00727 0.03949 0.04677 3.12378 D246 3.11758 -0.00003 0.00157 -0.00655 -0.00498 3.11260 D247 0.01891 0.00013 -0.00241 0.00913 0.00673 0.02564 D248 -1.06323 -0.00005 0.00103 0.00180 0.00283 -1.06041 D249 1.04656 0.00010 0.00011 0.00074 0.00085 1.04741 D250 3.13205 0.00001 0.00047 0.00109 0.00156 3.13361 Item Value Threshold Converged? Maximum Force 0.040572 0.000450 NO RMS Force 0.002862 0.000300 NO Maximum Displacement 1.080965 0.001800 NO RMS Displacement 0.189285 0.001200 NO Predicted change in Energy=-1.165203D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:16:06 2014, MaxMem= 1048576000 cpu: 3.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.490422 0.803600 1.901723 2 6 0 -4.436920 -0.677004 0.006718 3 6 0 -5.890631 -0.290849 -0.216558 4 6 0 -6.611779 -0.234142 1.150804 5 6 0 -5.798532 0.590429 2.112323 6 1 0 -6.368504 -1.070559 -0.823422 7 1 0 -7.587173 0.239184 0.985119 8 1 0 -6.282273 1.029614 2.977860 9 1 0 -4.380988 -1.669591 0.467486 10 8 0 -3.772178 0.254770 0.868812 11 8 0 -3.662484 -0.649730 -1.162566 12 8 0 -5.922305 0.978773 -0.884873 13 1 0 -6.820282 1.112032 -1.223367 14 8 0 -6.919510 -1.539107 1.626209 15 1 0 -6.129066 -1.903502 2.054703 16 6 0 -3.530064 1.558530 2.801531 17 8 0 -3.788124 2.839523 3.132378 18 8 0 -2.509551 1.039157 3.176921 19 6 0 -5.018634 3.527701 2.864809 20 1 0 -4.763503 4.588276 2.861552 21 1 0 -5.453371 3.236011 1.905327 22 1 0 -5.734633 3.334399 3.669249 23 6 0 -2.521165 -1.500543 -3.075525 24 6 0 -0.774211 -0.813830 -1.548738 25 6 0 -1.065529 -1.922420 -0.512724 26 6 0 -2.324262 -2.720498 -0.926310 27 6 0 -3.276895 -1.898956 -1.784014 28 1 0 -2.578376 -2.327248 -3.791359 29 1 0 -1.259664 -1.455049 0.457798 30 1 0 -1.979784 -3.548577 -1.567245 31 1 0 -4.168359 -2.484655 -2.031008 32 1 0 -1.362523 0.075239 -1.304637 33 8 0 -1.143993 -1.255693 -2.869111 34 8 0 0.581377 -0.546931 -1.546251 35 8 0 0.011640 -2.816119 -0.295269 36 1 0 0.351702 -3.091947 -1.161624 37 8 0 -3.027988 -3.239696 0.192676 38 1 0 -2.397831 -3.770549 0.707359 39 6 0 -3.257180 -0.314705 -3.719030 40 8 0 -4.372385 -0.759368 -4.309087 41 8 0 -2.894232 0.844372 -3.713170 42 6 0 1.275442 1.689950 -0.949809 43 6 0 3.153725 0.214769 -0.474853 44 6 0 3.524807 0.508238 -1.931251 45 6 0 2.308336 0.467444 -2.883646 46 6 0 0.990689 0.708673 -2.114255 47 1 0 1.737768 2.585925 -1.394896 48 1 0 4.237426 -0.262044 -2.254072 49 1 0 2.457631 1.299102 -3.578925 50 1 0 0.219975 1.092054 -2.786305 51 1 0 2.804627 -0.814067 -0.353275 52 8 0 2.122770 1.098013 0.013394 53 8 0 4.298582 0.420981 0.305351 54 8 0 4.078969 1.815581 -2.021154 55 1 0 4.829214 1.839817 -1.404372 56 8 0 2.233010 -0.702530 -3.666121 57 1 0 2.038206 -1.432138 -3.057471 58 6 0 -0.067794 2.166397 -0.380825 59 8 0 -0.432827 2.152388 0.887835 60 8 0 -0.893655 2.579270 -1.192776 61 6 0 0.334724 1.822489 2.083970 62 1 0 1.135781 2.546688 2.212571 63 1 0 -0.400353 1.908659 2.882647 64 1 0 0.737036 0.816239 2.026528 65 6 0 5.811756 -1.349633 1.062330 66 6 0 7.275326 0.221048 2.068327 67 6 0 6.117838 1.148181 2.483845 68 6 0 4.811476 0.337879 2.636733 69 6 0 4.570390 -0.506752 1.371053 70 1 0 5.967493 -2.032782 1.913657 71 1 0 5.976605 1.876985 1.678395 72 1 0 4.920321 -0.333136 3.496832 73 1 0 3.694441 -1.147976 1.517054 74 1 0 8.152336 0.813464 1.788799 75 8 0 6.964406 -0.528804 0.902106 76 8 0 7.545079 -0.606781 3.176753 77 1 0 8.410345 -1.025610 3.050649 78 8 0 6.461956 1.891033 3.631196 79 1 0 6.658004 1.247253 4.331318 80 8 0 3.689170 1.157895 2.894283 81 1 0 3.628207 1.749936 2.126347 82 6 0 5.658796 -2.225676 -0.182311 83 8 0 6.822544 -2.757929 -0.553837 84 8 0 4.594029 -2.453701 -0.725634 85 6 0 6.779485 -3.634256 -1.700456 86 1 0 6.127208 -4.487412 -1.499541 87 1 0 6.409115 -3.093279 -2.574372 88 1 0 7.807957 -3.958011 -1.852812 89 6 0 -5.177818 0.214136 -5.006565 90 1 0 -4.570775 0.752873 -5.737226 91 1 0 -5.961022 -0.358327 -5.501360 92 1 0 -5.612819 0.919970 -4.293272 93 19 0 -3.362914 2.186540 -1.473877 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0861565 0.0299080 0.0264410 Leave Link 202 at Thu Oct 23 03:16:06 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9047.8415992952 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 03:16:06 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= 883 RedAO= T EigKep= 1.06D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 730 755 757 770 777 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 03:16:09 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 03:16:09 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= 0.005994 -0.003560 -0.026863 Rot= 0.999998 0.002057 0.000341 -0.000004 Ang= 0.24 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.85223541563 Leave Link 401 at Thu Oct 23 03:16:28 2014, MaxMem= 1048576000 cpu: 152.2 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.91223806237 DIIS: error= 5.19D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.91223806237 IErMin= 1 ErrMin= 5.19D-03 ErrMax= 5.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-02 BMatP= 7.62D-02 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.19D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.878 Goal= None Shift= 0.000 GapD= 0.878 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.37D-04 MaxDP=4.03D-02 OVMax= 5.16D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.36D-04 CP: 9.99D-01 E= -3496.05316812837 Delta-E= -0.140930066003 Rises=F Damp=F DIIS: error= 1.18D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.05316812837 IErMin= 2 ErrMin= 1.18D-03 ErrMax= 1.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-03 BMatP= 7.62D-02 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.18D-02 Coeff-Com: -0.339D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.335D-01 0.103D+01 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=1.46D-04 MaxDP=1.59D-02 DE=-1.41D-01 OVMax= 3.29D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.45D-04 CP: 9.99D-01 1.04D+00 E= -3496.05020603074 Delta-E= 0.002962097635 Rises=F Damp=F DIIS: error= 2.47D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.05316812837 IErMin= 2 ErrMin= 1.18D-03 ErrMax= 2.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-03 BMatP= 2.56D-03 IDIUse=3 WtCom= 1.67D-01 WtEn= 8.33D-01 Coeff-Com: -0.497D-01 0.686D+00 0.364D+00 Coeff-En: 0.000D+00 0.676D+00 0.324D+00 Coeff: -0.832D-02 0.678D+00 0.331D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=9.02D-05 MaxDP=1.22D-02 DE= 2.96D-03 OVMax= 2.58D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.30D-05 CP: 9.99D-01 1.07D+00 4.27D-01 E= -3496.05600609249 Delta-E= -0.005800061754 Rises=F Damp=F DIIS: error= 2.64D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.05600609249 IErMin= 4 ErrMin= 2.64D-04 ErrMax= 2.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-04 BMatP= 2.56D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.64D-03 Coeff-Com: -0.231D-01 0.258D+00 0.167D+00 0.599D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.231D-01 0.257D+00 0.167D+00 0.600D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=1.82D-05 MaxDP=2.86D-03 DE=-5.80D-03 OVMax= 3.78D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.51D-05 CP: 9.99D-01 1.08D+00 4.37D-01 7.29D-01 E= -3496.05609893471 Delta-E= -0.000092842223 Rises=F Damp=F DIIS: error= 1.39D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.05609893471 IErMin= 5 ErrMin= 1.39D-04 ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-05 BMatP= 1.56D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 Coeff-Com: -0.729D-02 0.667D-01 0.548D-01 0.382D+00 0.504D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.232D+00 0.768D+00 Coeff: -0.728D-02 0.666D-01 0.547D-01 0.382D+00 0.504D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=7.42D-06 MaxDP=1.27D-03 DE=-9.28D-05 OVMax= 1.29D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.35D-06 CP: 9.99D-01 1.08D+00 4.42D-01 8.22D-01 6.61D-01 E= -3496.05613643130 Delta-E= -0.000037496591 Rises=F Damp=F DIIS: error= 2.68D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.05613643130 IErMin= 6 ErrMin= 2.68D-05 ErrMax= 2.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-06 BMatP= 5.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-02 0.460D-02 0.913D-02 0.121D+00 0.236D+00 0.631D+00 Coeff: -0.114D-02 0.460D-02 0.913D-02 0.121D+00 0.236D+00 0.631D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=2.16D-06 MaxDP=2.36D-04 DE=-3.75D-05 OVMax= 3.58D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.55D-06 CP: 9.99D-01 1.08D+00 4.45D-01 8.38D-01 7.02D-01 CP: 7.39D-01 E= -3496.05613784683 Delta-E= -0.000001415523 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.05613784683 IErMin= 7 ErrMin= 1.23D-05 ErrMax= 1.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-07 BMatP= 2.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.319D-03-0.701D-02-0.222D-02 0.214D-01 0.769D-01 0.392D+00 Coeff-Com: 0.519D+00 Coeff: 0.319D-03-0.701D-02-0.222D-02 0.214D-01 0.769D-01 0.392D+00 Coeff: 0.519D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=9.72D-07 MaxDP=9.59D-05 DE=-1.42D-06 OVMax= 2.53D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.32D-07 CP: 9.99D-01 1.08D+00 4.46D-01 8.42D-01 7.10D-01 CP: 8.04D-01 5.83D-01 E= -3496.05613831220 Delta-E= -0.000000465370 Rises=F Damp=F DIIS: error= 5.22D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.05613831220 IErMin= 8 ErrMin= 5.22D-06 ErrMax= 5.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-08 BMatP= 6.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.319D-03-0.493D-02-0.240D-02 0.503D-03 0.227D-01 0.177D+00 Coeff-Com: 0.328D+00 0.479D+00 Coeff: 0.319D-03-0.493D-02-0.240D-02 0.503D-03 0.227D-01 0.177D+00 Coeff: 0.328D+00 0.479D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=3.46D-07 MaxDP=4.56D-05 DE=-4.65D-07 OVMax= 6.66D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.30D-07 CP: 9.99D-01 1.08D+00 4.46D-01 8.43D-01 7.14D-01 CP: 8.17D-01 6.61D-01 6.84D-01 E= -3496.05613837842 Delta-E= -0.000000066222 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.05613837842 IErMin= 9 ErrMin= 1.55D-06 ErrMax= 1.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-09 BMatP= 8.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-03-0.127D-02-0.816D-03-0.341D-02-0.149D-02 0.236D-01 Coeff-Com: 0.796D-01 0.239D+00 0.665D+00 Coeff: 0.104D-03-0.127D-02-0.816D-03-0.341D-02-0.149D-02 0.236D-01 Coeff: 0.796D-01 0.239D+00 0.665D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=1.45D-05 DE=-6.62D-08 OVMax= 1.87D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.13D-08 CP: 9.99D-01 1.08D+00 4.46D-01 8.43D-01 7.15D-01 CP: 8.24D-01 6.79D-01 7.45D-01 8.56D-01 E= -3496.05613838276 Delta-E= -0.000000004338 Rises=F Damp=F DIIS: error= 6.55D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.05613838276 IErMin=10 ErrMin= 6.55D-07 ErrMax= 6.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-09 BMatP= 5.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-04-0.982D-04-0.160D-03-0.200D-02-0.365D-02-0.820D-02 Coeff-Com: 0.442D-02 0.760D-01 0.373D+00 0.561D+00 Coeff: 0.200D-04-0.982D-04-0.160D-03-0.200D-02-0.365D-02-0.820D-02 Coeff: 0.442D-02 0.760D-01 0.373D+00 0.561D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=4.70D-08 MaxDP=6.02D-06 DE=-4.34D-09 OVMax= 1.34D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.14D-08 CP: 9.99D-01 1.08D+00 4.46D-01 8.43D-01 7.16D-01 CP: 8.24D-01 6.81D-01 7.72D-01 9.06D-01 6.82D-01 E= -3496.05613838371 Delta-E= -0.000000000950 Rises=F Damp=F DIIS: error= 2.63D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.05613838371 IErMin=11 ErrMin= 2.63D-07 ErrMax= 2.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-10 BMatP= 1.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.390D-05 0.141D-03 0.277D-04-0.678D-03-0.196D-02-0.842D-02 Coeff-Com: -0.917D-02 0.105D-01 0.128D+00 0.348D+00 0.533D+00 Coeff: -0.390D-05 0.141D-03 0.277D-04-0.678D-03-0.196D-02-0.842D-02 Coeff: -0.917D-02 0.105D-01 0.128D+00 0.348D+00 0.533D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=1.85D-08 MaxDP=2.04D-06 DE=-9.50D-10 OVMax= 5.38D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.08D-08 CP: 9.99D-01 1.08D+00 4.46D-01 8.43D-01 7.16D-01 CP: 8.24D-01 6.83D-01 7.75D-01 9.25D-01 7.48D-01 CP: 6.12D-01 E= -3496.05613838353 Delta-E= 0.000000000176 Rises=F Damp=F DIIS: error= 6.74D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -3496.05613838371 IErMin=12 ErrMin= 6.74D-08 ErrMax= 6.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-11 BMatP= 1.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.444D-05 0.950D-04 0.322D-04-0.203D-03-0.808D-03-0.419D-02 Coeff-Com: -0.595D-02-0.209D-02 0.365D-01 0.147D+00 0.315D+00 0.515D+00 Coeff: -0.444D-05 0.950D-04 0.322D-04-0.203D-03-0.808D-03-0.419D-02 Coeff: -0.595D-02-0.209D-02 0.365D-01 0.147D+00 0.315D+00 0.515D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=5.67D-09 MaxDP=6.43D-07 DE= 1.76D-10 OVMax= 1.56D-06 SCF Done: E(RB3LYP) = -3496.05613838 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0074 KE= 3.470227032162D+03 PE=-2.626818454771D+04 EE= 1.025405977787D+04 Leave Link 502 at Thu Oct 23 03:22:02 2014, MaxMem= 1048576000 cpu: 2661.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 03:22:02 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 Thu Oct 23 03:22:02 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 03:23:23 2014, MaxMem= 1048576000 cpu: 641.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.25982316D+00-1.30143194D-01-1.78287889D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002113497 -0.002620089 0.003925013 2 6 -0.000214488 -0.007644454 0.005984711 3 6 -0.001714306 -0.000315885 -0.001618055 4 6 -0.001184477 0.001426234 -0.000182372 5 6 0.001152751 0.000689157 -0.001519982 6 1 0.000684756 0.000664003 -0.000802716 7 1 0.000168365 0.000614997 0.000768281 8 1 -0.000273114 -0.001207394 -0.000109398 9 1 -0.001993892 0.002297680 0.000302677 10 8 -0.000167475 0.006263441 -0.004562742 11 8 -0.002620443 0.001478297 -0.003114830 12 8 0.001975343 -0.000871041 0.000007277 13 1 -0.000704880 0.001080001 0.000338123 14 8 0.000593071 -0.000028496 -0.001644351 15 1 -0.000289472 -0.000138911 0.001809352 16 6 -0.005537847 0.004330770 -0.000376333 17 8 0.000220074 -0.002646974 0.001760675 18 8 0.002456724 -0.003106900 -0.000346007 19 6 -0.000014002 0.000633819 -0.000535554 20 1 -0.000126706 -0.000085706 -0.000226433 21 1 0.000232548 0.000599332 -0.000060746 22 1 -0.000252841 -0.000000249 -0.000188370 23 6 -0.001868605 0.000410407 0.000204622 24 6 -0.001790154 -0.000893549 0.002313523 25 6 -0.000673855 -0.001504283 0.000753743 26 6 0.001078244 -0.001994643 -0.000900801 27 6 0.002543249 0.000493026 0.002577099 28 1 -0.000494428 -0.000869139 0.001703844 29 1 0.000600578 0.001256100 -0.000523365 30 1 -0.000213719 -0.000000230 -0.000134023 31 1 -0.000667848 0.001233803 -0.000409450 32 1 0.001860257 -0.000890445 -0.000265142 33 8 -0.000182730 0.000020385 -0.001305924 34 8 -0.002145372 -0.003284925 -0.002165209 35 8 -0.000860734 0.000822332 0.001331578 36 1 0.001142416 -0.000266249 -0.000274538 37 8 0.001083973 -0.001757745 -0.001050853 38 1 0.000544444 -0.000467645 0.000810858 39 6 0.001146391 -0.003645887 -0.005920946 40 8 0.001492310 0.000201770 0.000002629 41 8 -0.000014900 0.001154142 0.001937732 42 6 -0.002451200 -0.000116436 -0.003494876 43 6 -0.001543520 -0.004394979 0.000245514 44 6 0.000674596 -0.000443171 0.000855321 45 6 -0.001642030 0.000708420 0.000586635 46 6 0.005021664 0.003146201 -0.000768008 47 1 0.000755979 -0.000204996 0.001477244 48 1 0.000005423 0.001076451 -0.000236088 49 1 -0.001127207 -0.000618369 -0.000714717 50 1 0.000591754 -0.000351898 0.001058882 51 1 -0.000472236 0.000606971 -0.000987168 52 8 -0.000077888 0.004129925 0.002710128 53 8 0.001527574 0.000923861 -0.001877373 54 8 0.000409380 -0.000586331 -0.002146006 55 1 -0.000090289 0.000528419 0.001268061 56 8 0.002483102 0.000908899 0.000193746 57 1 -0.001951900 -0.000808465 -0.000217545 58 6 0.001687716 0.000255285 0.003758377 59 8 -0.001736726 -0.000318232 0.001532231 60 8 0.002120237 0.002211514 -0.000848340 61 6 0.000949318 0.000722223 -0.001704701 62 1 0.002153549 0.000625337 -0.000182818 63 1 0.001338624 -0.000648026 -0.000577195 64 1 0.001154825 -0.000835711 -0.000754507 65 6 -0.000105553 -0.000654307 -0.000326369 66 6 -0.000173613 0.001021094 -0.001571672 67 6 0.000572466 -0.001052213 -0.000318081 68 6 0.000778363 0.000582566 -0.000290140 69 6 -0.001847485 0.000758251 0.000525713 70 1 -0.000364908 -0.000258447 -0.000675480 71 1 0.000487580 0.000351416 0.000308552 72 1 -0.001995371 0.000127771 -0.000004655 73 1 0.001058050 -0.000657182 0.000868143 74 1 0.000233489 -0.000175264 0.000155484 75 8 0.000168083 0.000385795 0.000522211 76 8 -0.000571252 0.000183577 0.001805464 77 1 0.000483621 -0.000619291 -0.000466557 78 8 -0.001939858 0.000312447 -0.000653097 79 1 0.001414085 -0.000423311 0.000592288 80 8 0.002001546 0.000231508 0.001200446 81 1 -0.002910049 -0.000043333 -0.001022401 82 6 -0.000485921 0.000691679 0.001517531 83 8 0.000928171 -0.000262400 -0.000707500 84 8 0.000030195 -0.000560622 -0.000215684 85 6 -0.000470630 0.000820464 0.000708795 86 1 0.000107605 -0.000190319 -0.000080365 87 1 0.000149657 -0.000110824 -0.000171956 88 1 0.000096213 -0.000122967 -0.000104219 89 6 -0.000254513 0.000748381 0.000005986 90 1 -0.000086972 0.000017498 0.000221016 91 1 0.000003138 -0.000046450 0.000068798 92 1 -0.000170252 0.000076170 -0.000127742 93 19 -0.003999333 0.000922563 0.000765096 ------------------------------------------------------------------- Cartesian Forces: Max 0.007644454 RMS 0.001596405 Leave Link 716 at Thu Oct 23 03:23:23 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.020429843 RMS 0.002682802 Search for a local minimum. Step number 10 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .26828D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -9.21D-03 DEPred=-1.17D-02 R= 7.91D-01 TightC=F SS= 1.41D+00 RLast= 7.86D-01 DXNew= 3.5676D-01 2.3593D+00 Trust test= 7.91D-01 RLast= 7.86D-01 DXMaxT set to 3.57D-01 ITU= 1 1 0 -1 0 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.00304 0.00334 0.00361 0.00408 Eigenvalues --- 0.00488 0.00539 0.00569 0.00591 0.00655 Eigenvalues --- 0.00769 0.00780 0.00817 0.00855 0.01082 Eigenvalues --- 0.01118 0.01157 0.01194 0.01268 0.01328 Eigenvalues --- 0.01367 0.01430 0.01482 0.01498 0.01503 Eigenvalues --- 0.01511 0.01515 0.01540 0.01545 0.01553 Eigenvalues --- 0.01587 0.01622 0.01670 0.01705 0.01707 Eigenvalues --- 0.01712 0.01720 0.01724 0.01808 0.01844 Eigenvalues --- 0.02038 0.02187 0.02261 0.02304 0.02435 Eigenvalues --- 0.02769 0.03000 0.03071 0.03216 0.03246 Eigenvalues --- 0.03443 0.03861 0.04217 0.04254 0.04303 Eigenvalues --- 0.04342 0.04448 0.04476 0.04489 0.04690 Eigenvalues --- 0.04783 0.04821 0.04845 0.04909 0.04961 Eigenvalues --- 0.05011 0.05101 0.05197 0.05298 0.05340 Eigenvalues --- 0.05438 0.05476 0.05565 0.05591 0.05629 Eigenvalues --- 0.05867 0.06190 0.06255 0.06368 0.06468 Eigenvalues --- 0.06523 0.06548 0.06561 0.06821 0.06883 Eigenvalues --- 0.06942 0.06975 0.07056 0.07120 0.07150 Eigenvalues --- 0.07234 0.07456 0.07538 0.07696 0.07816 Eigenvalues --- 0.08339 0.09145 0.09362 0.09497 0.09750 Eigenvalues --- 0.10156 0.10265 0.10310 0.10343 0.10365 Eigenvalues --- 0.10400 0.10790 0.10792 0.10794 0.11016 Eigenvalues --- 0.11135 0.11178 0.11716 0.12026 0.13086 Eigenvalues --- 0.14092 0.14571 0.15119 0.15245 0.15741 Eigenvalues --- 0.15909 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16017 0.16031 0.16049 Eigenvalues --- 0.16144 0.16497 0.16602 0.16836 0.17200 Eigenvalues --- 0.17404 0.17890 0.17993 0.18356 0.18884 Eigenvalues --- 0.19063 0.19265 0.19767 0.19963 0.20117 Eigenvalues --- 0.20179 0.20290 0.20439 0.20794 0.21370 Eigenvalues --- 0.22420 0.23336 0.23989 0.24310 0.24540 Eigenvalues --- 0.24784 0.24912 0.24979 0.24992 0.24994 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25036 Eigenvalues --- 0.25202 0.25409 0.25605 0.25747 0.26099 Eigenvalues --- 0.26200 0.26301 0.26395 0.26584 0.26684 Eigenvalues --- 0.26694 0.27055 0.27366 0.28770 0.29040 Eigenvalues --- 0.29385 0.29746 0.30908 0.31308 0.31380 Eigenvalues --- 0.31466 0.31557 0.31569 0.31595 0.31664 Eigenvalues --- 0.31696 0.31728 0.31820 0.31887 0.31904 Eigenvalues --- 0.31926 0.31969 0.32003 0.32021 0.32062 Eigenvalues --- 0.32126 0.33413 0.33644 0.33750 0.34031 Eigenvalues --- 0.34081 0.34162 0.34177 0.34205 0.34226 Eigenvalues --- 0.34230 0.34254 0.34348 0.34446 0.34468 Eigenvalues --- 0.35700 0.39763 0.39997 0.40185 0.40781 Eigenvalues --- 0.41146 0.41232 0.41405 0.41544 0.41767 Eigenvalues --- 0.42429 0.42963 0.43249 0.43358 0.43487 Eigenvalues --- 0.43629 0.43801 0.43989 0.44996 0.45156 Eigenvalues --- 0.45587 0.45732 0.45839 0.45865 0.45944 Eigenvalues --- 0.46341 0.47344 0.49061 0.52097 0.52973 Eigenvalues --- 0.53363 0.54812 0.55831 0.56659 0.57662 Eigenvalues --- 0.57677 0.57739 0.57827 0.58010 0.58141 Eigenvalues --- 0.58205 0.62934 0.80180 0.96183 0.96814 Eigenvalues --- 1.00768 1.71307 2.49125 RFO step: Lambda=-1.34867335D-02 EMin= 2.95377355D-03 Quartic linear search produced a step of 0.04630. Iteration 1 RMS(Cart)= 0.22134759 RMS(Int)= 0.01183542 Iteration 2 RMS(Cart)= 0.08513889 RMS(Int)= 0.00132185 Iteration 3 RMS(Cart)= 0.00312022 RMS(Int)= 0.00023654 Iteration 4 RMS(Cart)= 0.00000603 RMS(Int)= 0.00023653 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023653 ITry= 1 IFail=0 DXMaxC= 1.89D+00 DCOld= 1.00D+10 DXMaxT= 3.57D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53600 -0.00095 0.00006 -0.00202 -0.00179 2.53421 R2 2.59381 0.00226 0.00014 0.00593 0.00590 2.59971 R3 2.86707 -0.00203 0.00042 -0.00119 -0.00077 2.86630 R4 2.87353 0.00112 -0.00051 -0.00071 -0.00133 2.87220 R5 2.07066 -0.00206 0.00045 0.00513 0.00558 2.07624 R6 2.70785 0.00233 -0.00025 0.00481 0.00419 2.71204 R7 2.65082 0.00387 -0.00047 0.00367 0.00320 2.65402 R8 2.92325 -0.00051 0.00026 0.00700 0.00737 2.93062 R9 2.07405 -0.00033 0.00006 0.00084 0.00089 2.07494 R10 2.71200 -0.00001 0.00018 0.00174 0.00192 2.71391 R11 2.84453 -0.00183 0.00013 -0.00202 -0.00153 2.84300 R12 2.07257 0.00000 0.00008 0.00251 0.00259 2.07517 R13 2.68823 0.00014 -0.00019 -0.00377 -0.00397 2.68426 R14 2.04932 -0.00045 0.00001 -0.00044 -0.00043 2.04889 R15 2.73550 0.00252 0.00015 0.00582 0.00598 2.74148 R16 1.83089 0.00068 -0.00001 0.00111 0.00110 1.83199 R17 1.83332 0.00062 -0.00003 0.00068 0.00065 1.83397 R18 2.54727 -0.00125 -0.00067 -0.00542 -0.00609 2.54119 R19 2.27719 0.00331 0.00020 0.00834 0.00853 2.28572 R20 2.71183 0.00087 0.00010 0.00482 0.00492 2.71675 R21 2.06138 -0.00011 -0.00008 -0.00095 -0.00103 2.06035 R22 2.06550 -0.00020 -0.00001 -0.00005 -0.00006 2.06544 R23 2.06763 0.00003 0.00000 0.00039 0.00038 2.06801 R24 2.92625 0.00083 0.00025 0.00778 0.00805 2.93430 R25 2.06934 -0.00043 -0.00004 -0.00051 -0.00055 2.06879 R26 2.67192 -0.00183 -0.00028 -0.00776 -0.00803 2.66389 R27 2.90430 -0.00057 0.00023 0.00183 0.00206 2.90636 R28 2.91971 0.00153 0.00005 0.00434 0.00435 2.92406 R29 2.06676 -0.00178 0.00013 -0.00033 -0.00020 2.06656 R30 2.72236 0.00025 0.00060 0.00793 0.00855 2.73091 R31 2.61087 0.00213 -0.00047 0.00189 0.00142 2.61230 R32 2.92291 0.00447 -0.00037 0.00826 0.00785 2.93076 R33 2.06840 -0.00003 0.00002 0.00122 0.00124 2.06964 R34 2.67667 0.00003 0.00008 0.00083 0.00091 2.67758 R35 2.87716 0.00505 -0.00078 0.00402 0.00326 2.88043 R36 2.08314 0.00001 0.00014 0.00332 0.00345 2.08659 R37 2.68376 -0.00018 -0.00023 -0.00529 -0.00552 2.67824 R38 2.06902 -0.00002 0.00004 0.00199 0.00203 2.07105 R39 2.71668 0.00718 0.00044 0.02063 0.02107 2.73774 R40 1.83439 0.00072 -0.00004 0.00081 0.00077 1.83516 R41 1.83586 0.00104 -0.00002 0.00146 0.00144 1.83730 R42 2.52798 -0.00122 -0.00029 -0.00449 -0.00477 2.52321 R43 2.29524 0.00111 0.00019 0.00481 0.00500 2.30024 R44 2.72731 0.00074 0.00039 0.00503 0.00542 2.73273 R45 2.92751 0.00643 -0.00023 0.00104 0.00080 2.92831 R46 2.08266 -0.00045 -0.00002 -0.00020 -0.00022 2.08244 R47 2.66988 -0.00188 -0.00012 -0.00340 -0.00354 2.66634 R48 2.89999 -0.00156 0.00024 -0.00707 -0.00683 2.89316 R49 2.89376 -0.00026 -0.00007 0.00176 0.00170 2.89546 R50 2.06591 -0.00053 0.00002 -0.00005 -0.00004 2.06587 R51 2.72630 -0.00227 0.00027 0.00673 0.00700 2.73330 R52 2.64693 -0.00066 -0.00003 0.00478 0.00475 2.65167 R53 2.92054 -0.00012 0.00031 0.01296 0.01328 2.93382 R54 2.07472 -0.00068 0.00015 0.00168 0.00183 2.07655 R55 2.68868 0.00013 0.00015 0.00255 0.00270 2.69138 R56 2.91921 -0.00013 -0.00035 -0.00564 -0.00599 2.91322 R57 2.06781 -0.00017 0.00008 0.00187 0.00194 2.06975 R58 2.66363 -0.00010 -0.00021 -0.00429 -0.00450 2.65913 R59 2.06372 -0.00119 0.00005 -0.00049 -0.00044 2.06329 R60 2.71903 0.00050 0.00034 0.00710 0.00744 2.72647 R61 1.83593 0.00075 0.00001 0.00172 0.00174 1.83767 R62 1.83287 0.00086 0.00000 0.00169 0.00169 1.83456 R63 2.49483 -0.00268 0.00002 0.00528 0.00531 2.50013 R64 2.32350 0.00147 0.00011 0.00704 0.00780 2.33130 R65 6.56064 0.00130 0.00351 0.03210 0.03464 6.59528 R66 2.75713 0.00034 0.00041 0.00422 0.00464 2.76176 R67 4.75464 0.00234 0.00653 0.08260 0.09013 4.84477 R68 2.05511 0.00198 -0.00004 0.00385 0.00381 2.05892 R69 2.05767 -0.00138 0.00000 -0.00177 -0.00176 2.05591 R70 2.05076 0.00124 -0.00016 0.00092 0.00076 2.05153 R71 2.89489 0.00011 -0.00015 -0.00109 -0.00124 2.89365 R72 2.08359 -0.00041 0.00002 0.00010 0.00011 2.08370 R73 2.69114 0.00043 0.00013 0.00319 0.00333 2.69447 R74 2.89071 -0.00095 0.00010 -0.00311 -0.00300 2.88771 R75 2.91043 -0.00026 -0.00015 -0.00243 -0.00259 2.90785 R76 2.06857 0.00005 0.00006 0.00247 0.00253 2.07111 R77 2.68515 -0.00002 -0.00039 -0.00453 -0.00494 2.68022 R78 2.66356 0.00129 0.00013 0.00468 0.00481 2.66836 R79 2.91933 0.00011 0.00025 0.00400 0.00424 2.92357 R80 2.06996 -0.00005 0.00006 0.00187 0.00193 2.07189 R81 2.66355 -0.00024 -0.00011 -0.00264 -0.00275 2.66080 R82 2.91133 -0.00018 0.00033 0.00482 0.00517 2.91650 R83 2.07171 -0.00028 -0.00001 0.00009 0.00008 2.07179 R84 2.67136 0.00086 -0.00011 -0.00232 -0.00243 2.66893 R85 2.06989 -0.00035 0.00005 0.00092 0.00097 2.07087 R86 1.83216 0.00076 -0.00002 0.00093 0.00092 1.83308 R87 1.83514 0.00099 0.00000 0.00195 0.00196 1.83709 R88 1.83601 0.00096 -0.00001 0.00044 0.00042 1.83643 R89 2.51811 0.00075 -0.00011 0.00130 0.00119 2.51930 R90 2.29967 0.00018 0.00002 0.00082 0.00084 2.30051 R91 2.72837 -0.00051 0.00024 0.00060 0.00084 2.72922 R92 2.06466 0.00007 -0.00002 0.00002 0.00000 2.06466 R93 2.06453 0.00003 -0.00002 -0.00003 -0.00005 2.06447 R94 2.05779 0.00014 -0.00004 0.00013 0.00009 2.05788 R95 2.06370 -0.00019 -0.00002 -0.00063 -0.00065 2.06305 R96 2.05793 -0.00001 -0.00006 -0.00056 -0.00062 2.05731 R97 2.06682 0.00003 -0.00001 0.00034 0.00033 2.06716 A1 2.17080 0.00028 -0.00024 -0.00354 -0.00525 2.16555 A2 2.21802 -0.00252 0.00013 -0.00694 -0.00619 2.21183 A3 1.89024 0.00222 0.00002 0.00896 0.00964 1.89988 A4 1.91833 0.00188 -0.00064 0.00663 0.00637 1.92470 A5 1.94626 -0.00067 -0.00060 -0.01650 -0.01877 1.92749 A6 1.98282 -0.00658 0.00004 -0.03130 -0.03074 1.95208 A7 1.88848 -0.00066 0.00018 0.00683 0.00720 1.89568 A8 1.91766 0.00212 0.00057 0.02289 0.02320 1.94086 A9 1.80569 0.00420 0.00055 0.01348 0.01419 1.81988 A10 1.90201 0.00048 -0.00053 -0.00331 -0.00473 1.89729 A11 1.89339 0.00066 0.00036 0.01080 0.01146 1.90485 A12 1.89035 -0.00205 -0.00020 -0.01932 -0.01926 1.87108 A13 1.88790 -0.00051 0.00000 0.00671 0.00704 1.89494 A14 1.94863 0.00113 0.00068 0.00999 0.01072 1.95935 A15 1.94055 0.00032 -0.00031 -0.00469 -0.00519 1.93536 A16 1.91011 0.00047 0.00025 0.00779 0.00736 1.91747 A17 1.87223 0.00090 0.00011 0.01396 0.01422 1.88645 A18 1.94187 -0.00072 -0.00049 -0.01116 -0.01148 1.93039 A19 1.91832 -0.00017 0.00020 0.00299 0.00329 1.92161 A20 1.98878 -0.00045 -0.00022 -0.01065 -0.01076 1.97801 A21 1.82760 0.00005 0.00018 -0.00165 -0.00151 1.82610 A22 2.10994 0.00111 0.00024 0.00816 0.00750 2.11744 A23 2.08947 0.00020 -0.00029 -0.00118 -0.00105 2.08842 A24 2.08366 -0.00131 0.00006 -0.00684 -0.00635 2.07731 A25 2.06009 -0.00172 -0.00054 -0.01311 -0.01646 2.04362 A26 2.08075 -0.00027 -0.00030 -0.01063 -0.01093 2.06982 A27 1.88056 0.00116 0.00017 0.00784 0.00801 1.88857 A28 1.89222 0.00116 -0.00011 0.00607 0.00596 1.89818 A29 2.09122 0.00314 0.00032 0.01165 0.01183 2.10305 A30 2.10174 -0.00398 -0.00097 -0.02716 -0.02827 2.07347 A31 2.08893 0.00087 0.00077 0.01684 0.01747 2.10640 A32 2.18233 0.00141 0.00020 0.00679 0.00699 2.18932 A33 1.84030 0.00000 -0.00010 -0.00007 -0.00018 1.84012 A34 1.95708 0.00011 -0.00010 0.00224 0.00213 1.95922 A35 1.91699 0.00051 0.00012 0.00555 0.00566 1.92265 A36 1.92823 -0.00056 -0.00015 -0.00737 -0.00752 1.92071 A37 1.90394 0.00000 0.00012 0.00103 0.00114 1.90508 A38 1.91556 -0.00004 0.00011 -0.00129 -0.00120 1.91437 A39 1.90231 -0.00139 -0.00052 -0.01605 -0.01655 1.88576 A40 1.98030 0.00074 0.00020 0.00305 0.00320 1.98350 A41 1.89022 0.00337 -0.00118 -0.00087 -0.00204 1.88818 A42 1.85152 0.00037 0.00105 0.00583 0.00689 1.85842 A43 1.85853 -0.00042 0.00011 0.01561 0.01569 1.87422 A44 1.97574 -0.00286 0.00039 -0.00717 -0.00678 1.96896 A45 1.90942 -0.00059 -0.00043 -0.00194 -0.00241 1.90702 A46 1.92421 -0.00282 0.00056 0.00053 0.00102 1.92523 A47 1.89906 0.00710 -0.00059 0.01609 0.01554 1.91460 A48 1.89212 0.00283 -0.00052 -0.00425 -0.00474 1.88738 A49 1.95018 0.00019 0.00015 0.00102 0.00110 1.95127 A50 1.88888 -0.00688 0.00087 -0.01164 -0.01077 1.87811 A51 1.92236 -0.00038 0.00011 -0.00190 -0.00195 1.92040 A52 1.89824 -0.00065 -0.00033 -0.00915 -0.00942 1.88882 A53 1.99574 0.00060 0.00026 0.00637 0.00667 2.00241 A54 1.88923 0.00239 0.00006 0.01293 0.01303 1.90225 A55 1.91174 -0.00124 -0.00016 0.00208 0.00198 1.91372 A56 1.84229 -0.00057 0.00005 -0.01011 -0.01010 1.83219 A57 1.96211 0.00186 -0.00040 -0.00294 -0.00344 1.95868 A58 1.86373 -0.00132 -0.00049 -0.00335 -0.00385 1.85987 A59 1.96189 -0.00012 0.00034 0.00185 0.00225 1.96414 A60 1.84764 -0.00100 -0.00017 0.00017 0.00002 1.84766 A61 1.90826 0.00076 0.00033 0.00345 0.00380 1.91205 A62 1.91594 -0.00033 0.00037 0.00059 0.00095 1.91689 A63 1.84006 0.00199 0.00056 0.02977 0.03036 1.87042 A64 1.97195 0.00359 -0.00052 0.00199 0.00142 1.97337 A65 1.91943 -0.00299 -0.00022 -0.02259 -0.02269 1.89674 A66 1.87897 -0.00385 -0.00023 -0.00842 -0.00874 1.87022 A67 1.92501 -0.00097 0.00029 -0.01543 -0.01497 1.91004 A68 1.92610 0.00211 0.00015 0.01478 0.01486 1.94097 A69 2.02298 0.00442 -0.00004 0.00192 0.00185 2.02483 A70 2.03461 0.00485 -0.00073 -0.00443 -0.00516 2.02945 A71 1.88460 0.00149 0.00008 0.01145 0.01153 1.89613 A72 1.87107 0.00045 -0.00016 -0.00037 -0.00052 1.87054 A73 1.90439 0.00197 -0.00015 0.00562 0.00503 1.90942 A74 2.20333 -0.00179 0.00007 -0.00459 -0.00497 2.19836 A75 2.17541 -0.00017 0.00008 -0.00051 -0.00088 2.17453 A76 2.04226 -0.00046 0.00019 0.00146 0.00165 2.04391 A77 1.86346 -0.00389 0.00024 0.00949 0.00969 1.87314 A78 1.93617 -0.00220 -0.00007 0.00560 0.00544 1.94161 A79 1.89068 0.02043 -0.00231 0.00177 -0.00052 1.89017 A80 1.94373 0.00335 0.00032 -0.00841 -0.00809 1.93565 A81 1.83850 -0.00201 0.00010 0.01033 0.01033 1.84883 A82 1.98477 -0.01468 0.00164 -0.01691 -0.01526 1.96951 A83 1.94283 0.00124 -0.00063 -0.00580 -0.00642 1.93640 A84 1.95812 -0.00176 -0.00020 -0.00722 -0.00745 1.95067 A85 1.87914 0.00278 -0.00048 -0.00265 -0.00318 1.87596 A86 1.88633 0.00174 0.00006 0.00474 0.00474 1.89107 A87 1.91517 0.00063 -0.00023 0.01688 0.01665 1.93182 A88 1.88120 -0.00483 0.00158 -0.00535 -0.00381 1.87739 A89 1.97175 -0.00078 0.00000 -0.00114 -0.00111 1.97064 A90 1.87809 0.00071 0.00026 0.00664 0.00688 1.88498 A91 1.90771 0.00032 -0.00004 0.00594 0.00590 1.91361 A92 1.88723 0.00051 0.00007 0.00635 0.00638 1.89361 A93 1.86700 -0.00030 -0.00007 -0.00510 -0.00520 1.86180 A94 1.95334 -0.00050 -0.00022 -0.01323 -0.01345 1.93989 A95 1.93942 0.00119 -0.00027 0.00569 0.00539 1.94481 A96 1.83808 0.00054 -0.00058 0.00143 0.00085 1.83893 A97 1.98894 -0.00085 0.00039 0.00324 0.00365 1.99260 A98 1.89037 0.00009 0.00016 -0.00096 -0.00082 1.88955 A99 1.93962 -0.00064 -0.00021 -0.00223 -0.00245 1.93717 A100 1.86024 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0.09294 2.03663 D181 -2.25155 0.00344 0.00098 0.09210 0.09308 -2.15847 D182 -0.18770 0.00222 0.00078 0.08678 0.08756 -0.10014 D183 0.11420 -0.00188 0.00473 0.05056 0.05555 0.16975 D184 -3.05228 -0.00017 0.00220 0.04316 0.04523 -3.00706 D185 2.85601 0.00409 -0.00011 0.00163 0.00139 2.85740 D186 1.12239 -0.00090 0.00241 0.02332 0.02574 1.14813 D187 -3.09735 0.00047 0.00207 0.02427 0.02632 -3.07103 D188 -1.01432 0.00103 0.00241 0.03314 0.03556 -0.97876 D189 3.13752 -0.00078 0.00172 0.00805 0.00976 -3.13590 D190 1.08506 0.00034 0.00120 0.00884 0.01002 1.09508 D191 -1.03148 0.00070 0.00094 0.01642 0.01735 -1.01414 D192 1.05187 -0.00064 0.00183 0.00842 0.01024 1.06212 D193 -1.00059 0.00048 0.00130 0.00920 0.01050 -0.99008 D194 -3.11713 0.00084 0.00105 0.01678 0.01783 -3.09931 D195 -1.09138 -0.00079 0.00196 0.01176 0.01371 -1.07767 D196 3.13935 0.00033 0.00143 0.01254 0.01397 -3.12987 D197 1.02280 0.00069 0.00118 0.02012 0.02130 1.04410 D198 1.06122 -0.00075 0.00069 0.00343 0.00408 1.06530 D199 -1.00554 -0.00037 0.00083 0.00354 0.00436 -1.00119 D200 -3.03096 0.00040 0.00069 0.00725 0.00793 -3.02303 D201 2.94869 -0.00051 -0.00025 -0.01615 -0.01640 2.93229 D202 -0.24723 -0.00037 -0.00078 -0.02034 -0.02113 -0.26836 D203 -1.27279 -0.00020 -0.00018 -0.01138 -0.01157 -1.28436 D204 1.81448 -0.00005 -0.00071 -0.01557 -0.01629 1.79818 D205 0.78102 -0.00034 -0.00018 -0.01397 -0.01413 0.76689 D206 -2.41489 -0.00020 -0.00072 -0.01816 -0.01886 -2.43376 D207 2.96719 0.00020 0.00213 0.01459 0.01670 2.98389 D208 0.91263 -0.00007 0.00257 0.01000 0.01256 0.92519 D209 -1.10417 0.00007 0.00207 0.01146 0.01352 -1.09065 D210 0.94360 0.00012 0.00170 0.00989 0.01157 0.95518 D211 -1.11096 -0.00015 0.00214 0.00530 0.00743 -1.10353 D212 -3.12776 -0.00001 0.00164 0.00676 0.00839 -3.11937 D213 -1.20348 0.00010 0.00158 0.01117 0.01274 -1.19074 D214 3.02515 -0.00018 0.00202 0.00658 0.00860 3.03374 D215 1.00835 -0.00003 0.00152 0.00804 0.00956 1.01791 D216 -1.03319 -0.00002 -0.00229 -0.01369 -0.01598 -1.04917 D217 -3.11565 -0.00037 -0.00228 -0.01777 -0.02004 -3.13570 D218 1.05759 -0.00047 -0.00238 -0.01857 -0.02098 1.03661 D219 -2.86949 -0.00039 -0.00152 -0.02109 -0.02264 -2.89213 D220 -0.77077 -0.00026 -0.00191 -0.02087 -0.02278 -0.79355 D221 1.26845 -0.00018 -0.00115 -0.01562 -0.01674 1.25170 D222 -0.89605 -0.00001 0.00039 -0.00202 -0.00162 -0.89767 D223 1.17844 0.00026 0.00066 0.00892 0.00958 1.18802 D224 -3.04408 -0.00012 0.00089 -0.00355 -0.00266 -3.04675 D225 1.14962 0.00014 -0.00011 -0.00016 -0.00027 1.14936 D226 -3.05907 0.00041 0.00016 0.01079 0.01093 -3.04814 D227 -0.99841 0.00002 0.00039 -0.00169 -0.00131 -0.99972 D228 -3.07803 -0.00017 0.00049 -0.00080 -0.00031 -3.07833 D229 -1.00353 0.00010 0.00076 0.01014 0.01089 -0.99264 D230 1.05713 -0.00029 0.00099 -0.00233 -0.00135 1.05578 D231 -1.03486 0.00064 0.00305 0.04445 0.04752 -0.98734 D232 1.14316 0.00078 0.00278 0.03979 0.04256 1.18571 D233 -3.06443 0.00069 0.00301 0.04372 0.04673 -3.01770 D234 -1.17461 -0.00016 -0.00165 -0.00172 -0.00337 -1.17797 D235 0.92587 0.00014 -0.00166 -0.00533 -0.00699 0.91888 D236 3.05274 0.00003 -0.00126 -0.00640 -0.00766 3.04508 D237 3.04045 -0.00063 -0.00159 -0.01173 -0.01333 3.02712 D238 -1.14225 -0.00033 -0.00160 -0.01534 -0.01696 -1.15921 D239 0.98462 -0.00045 -0.00119 -0.01641 -0.01762 0.96699 D240 0.99956 0.00061 -0.00180 0.00864 0.00683 1.00639 D241 3.10004 0.00091 -0.00181 0.00503 0.00321 3.10325 D242 -1.05628 0.00080 -0.00140 0.00395 0.00254 -1.05374 D243 1.04850 0.00112 0.00227 0.05886 0.06114 1.10964 D244 -1.09663 0.00117 0.00237 0.05303 0.05546 -1.04117 D245 3.12378 0.00164 0.00217 0.05883 0.06092 -3.09849 D246 3.11260 0.00017 -0.00023 0.00075 0.00053 3.11313 D247 0.02564 -0.00002 0.00031 0.00477 0.00508 0.03071 D248 -1.06041 -0.00013 0.00013 -0.00109 -0.00096 -1.06137 D249 1.04741 0.00014 0.00004 0.00294 0.00299 1.05039 D250 3.13361 0.00003 0.00007 0.00102 0.00110 3.13471 Item Value Threshold Converged? Maximum Force 0.020430 0.000450 NO RMS Force 0.002683 0.000300 NO Maximum Displacement 1.890967 0.001800 NO RMS Displacement 0.299822 0.001200 NO Predicted change in Energy=-9.467983D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:23:24 2014, MaxMem= 1048576000 cpu: 3.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.792169 0.610030 1.999056 2 6 0 -4.640232 -0.613100 -0.057967 3 6 0 -5.977307 0.003261 -0.435378 4 6 0 -6.891483 0.013685 0.817299 5 6 0 -6.131865 0.549898 2.000017 6 1 0 -6.452251 -0.613459 -1.209793 7 1 0 -7.756871 0.654653 0.602462 8 1 0 -6.683942 0.898928 2.865428 9 1 0 -4.784607 -1.635770 0.316794 10 8 0 -4.001297 0.163934 0.965571 11 8 0 -3.732280 -0.588113 -1.129170 12 8 0 -5.711671 1.326558 -0.926115 13 1 0 -6.517350 1.659854 -1.349930 14 8 0 -7.446211 -1.274513 1.042008 15 1 0 -6.812428 -1.802333 1.553458 16 6 0 -3.901597 1.016492 3.157632 17 8 0 -4.083400 2.196222 3.776911 18 8 0 -3.010489 0.272185 3.496676 19 6 0 -5.144333 3.126845 3.502718 20 1 0 -4.784448 4.091201 3.862209 21 1 0 -5.376567 3.187385 2.436410 22 1 0 -6.043699 2.848558 4.060645 23 6 0 -2.555083 -1.503430 -3.032283 24 6 0 -0.801463 -0.830520 -1.504353 25 6 0 -1.149590 -1.891719 -0.433398 26 6 0 -2.418839 -2.676386 -0.855972 27 6 0 -3.342939 -1.845664 -1.738749 28 1 0 -2.641960 -2.353117 -3.717100 29 1 0 -1.348924 -1.373155 0.510443 30 1 0 -2.074877 -3.516089 -1.485096 31 1 0 -4.248889 -2.404101 -2.000500 32 1 0 -1.361077 0.086318 -1.299060 33 8 0 -1.176451 -1.301894 -2.817979 34 8 0 0.562850 -0.608022 -1.513624 35 8 0 -0.103767 -2.800885 -0.137910 36 1 0 0.271811 -3.124053 -0.973128 37 8 0 -3.144875 -3.173873 0.254889 38 1 0 -2.527835 -3.704569 0.786779 39 6 0 -3.236247 -0.299660 -3.704839 40 8 0 -4.333301 -0.711389 -4.344973 41 8 0 -2.871894 0.859569 -3.633444 42 6 0 1.370461 1.648869 -1.056820 43 6 0 3.234855 0.143711 -0.571490 44 6 0 3.548617 0.333465 -2.059182 45 6 0 2.282024 0.281016 -2.955441 46 6 0 1.009196 0.613613 -2.151796 47 1 0 1.827163 2.515136 -1.562158 48 1 0 4.228147 -0.472816 -2.368456 49 1 0 2.426741 1.063177 -3.708359 50 1 0 0.224645 0.983561 -2.814926 51 1 0 2.855134 -0.862900 -0.377430 52 8 0 2.253860 1.098388 -0.104243 53 8 0 4.421321 0.372002 0.142072 54 8 0 4.141549 1.612069 -2.264110 55 1 0 4.897986 1.671298 -1.655867 56 8 0 2.128875 -0.923605 -3.666432 57 1 0 1.883232 -1.603614 -3.018576 58 6 0 0.069981 2.163324 -0.433894 59 8 0 -0.189733 2.183625 0.863219 60 8 0 -0.801177 2.550735 -1.216794 61 6 0 0.722511 1.924928 1.975316 62 1 0 1.482533 2.705025 2.005279 63 1 0 0.078328 1.975925 2.850555 64 1 0 1.190640 0.949825 1.882571 65 6 0 5.943232 -1.291991 1.094948 66 6 0 7.361179 0.382743 1.994836 67 6 0 6.187089 1.332818 2.289231 68 6 0 4.885282 0.520602 2.486923 69 6 0 4.683438 -0.446314 1.301073 70 1 0 6.088842 -1.897103 2.005152 71 1 0 6.062829 1.982423 1.414782 72 1 0 4.971630 -0.057199 3.414641 73 1 0 3.814462 -1.083754 1.499693 74 1 0 8.248022 0.953472 1.696582 75 8 0 7.086931 -0.465187 0.891474 76 8 0 7.595154 -0.342253 3.183738 77 1 0 8.457745 -0.780575 3.114750 78 8 0 6.490797 2.184676 3.368423 79 1 0 6.714990 1.613829 4.122705 80 8 0 3.740027 1.332669 2.640663 81 1 0 3.644279 1.813326 1.801503 82 6 0 5.845549 -2.273098 -0.072529 83 8 0 7.036315 -2.793344 -0.370411 84 8 0 4.802746 -2.587910 -0.616094 85 6 0 7.053450 -3.764553 -1.439189 86 1 0 6.426391 -4.621729 -1.182766 87 1 0 6.691489 -3.313375 -2.365968 88 1 0 8.097494 -4.059520 -1.533260 89 6 0 -5.140515 0.301796 -4.987669 90 1 0 -4.525026 0.904765 -5.658079 91 1 0 -5.897511 -0.249930 -5.542448 92 1 0 -5.605944 0.940234 -4.231116 93 19 0 -3.304968 2.007330 -1.309093 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0862919 0.0287935 0.0254756 Leave Link 202 at Thu Oct 23 03:23:24 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8986.1036423060 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 03:23:24 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= 883 RedAO= T EigKep= 1.08D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 760 767 774 776 776 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 03:23:27 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 03:23:27 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= -0.014402 -0.044575 0.013388 Rot= 0.999995 -0.002345 -0.000336 -0.002308 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.85489498873 Leave Link 401 at Thu Oct 23 03:23:45 2014, MaxMem= 1048576000 cpu: 148.8 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.72057679047 DIIS: error= 1.16D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.72057679047 IErMin= 1 ErrMin= 1.16D-02 ErrMax= 1.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-01 BMatP= 1.79D-01 IDIUse=3 WtCom= 8.84D-01 WtEn= 1.16D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.47D-03 MaxDP=8.75D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.46D-03 CP: 9.94D-01 E= -3494.99079330990 Delta-E= 0.729783480570 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.57D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3495.72057679047 IErMin= 1 ErrMin= 1.16D-02 ErrMax= 1.57D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.40D+00 BMatP= 1.79D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.898D+00 0.102D+00 Coeff: 0.898D+00 0.102D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.25D-04 MaxDP=6.11D-02 DE= 7.30D-01 OVMax= 1.01D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 7.55D-04 CP: 9.97D-01 2.27D-01 E= -3496.01842142304 Delta-E= -1.027628113139 Rises=F Damp=F DIIS: error= 4.25D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.01842142304 IErMin= 3 ErrMin= 4.25D-03 ErrMax= 4.25D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.97D-02 BMatP= 1.79D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.899D-02 0.144D+00 0.847D+00 Coeff: 0.899D-02 0.144D+00 0.847D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=2.92D-04 MaxDP=3.72D-02 DE=-1.03D+00 OVMax= 3.64D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.16D-04 CP: 9.96D-01 3.44D-01 8.76D-01 E= -3496.04350347958 Delta-E= -0.025082056536 Rises=F Damp=F DIIS: error= 3.94D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.04350347958 IErMin= 4 ErrMin= 3.94D-03 ErrMax= 3.94D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.61D-02 BMatP= 4.97D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-01 0.637D-01 0.497D+00 0.468D+00 Coeff: -0.291D-01 0.637D-01 0.497D+00 0.468D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=1.46D-04 MaxDP=1.90D-02 DE=-2.51D-02 OVMax= 2.48D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 7.47D-05 CP: 9.96D-01 3.40D-01 9.20D-01 4.43D-01 E= -3496.05491168668 Delta-E= -0.011408207100 Rises=F Damp=F DIIS: error= 1.19D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.05491168668 IErMin= 5 ErrMin= 1.19D-03 ErrMax= 1.19D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.59D-03 BMatP= 1.61D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-01 0.165D-01 0.180D+00 0.281D+00 0.537D+00 Coeff: -0.145D-01 0.165D-01 0.180D+00 0.281D+00 0.537D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=4.77D-05 MaxDP=6.36D-03 DE=-1.14D-02 OVMax= 1.07D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 2.89D-05 CP: 9.96D-01 3.40D-01 9.22D-01 5.20D-01 5.45D-01 E= -3496.05598385718 Delta-E= -0.001072170502 Rises=F Damp=F DIIS: error= 5.46D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.05598385718 IErMin= 6 ErrMin= 5.46D-04 ErrMax= 5.46D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.27D-04 BMatP= 1.59D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-02 0.345D-02 0.577D-01 0.123D+00 0.336D+00 0.484D+00 Coeff: -0.520D-02 0.345D-02 0.577D-01 0.123D+00 0.336D+00 0.484D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=1.76D-05 MaxDP=2.29D-03 DE=-1.07D-03 OVMax= 4.82D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 9.13D-06 CP: 9.96D-01 3.39D-01 9.24D-01 5.31D-01 6.14D-01 CP: 5.24D-01 E= -3496.05615798833 Delta-E= -0.000174131152 Rises=F Damp=F DIIS: error= 1.58D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.05615798833 IErMin= 7 ErrMin= 1.58D-04 ErrMax= 1.58D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.53D-05 BMatP= 2.27D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-02 0.383D-03 0.133D-01 0.401D-01 0.133D+00 0.267D+00 Coeff-Com: 0.548D+00 Coeff: -0.149D-02 0.383D-03 0.133D-01 0.401D-01 0.133D+00 0.267D+00 Coeff: 0.548D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=4.87D-06 MaxDP=6.57D-04 DE=-1.74D-04 OVMax= 1.22D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 3.40D-06 CP: 9.96D-01 3.39D-01 9.24D-01 5.33D-01 6.25D-01 CP: 5.73D-01 6.65D-01 E= -3496.05616775693 Delta-E= -0.000009768599 Rises=F Damp=F DIIS: error= 4.93D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.05616775693 IErMin= 8 ErrMin= 4.93D-05 ErrMax= 4.93D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.73D-06 BMatP= 1.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.393D-03-0.167D-03 0.193D-02 0.122D-01 0.488D-01 0.119D+00 Coeff-Com: 0.348D+00 0.470D+00 Coeff: -0.393D-03-0.167D-03 0.193D-02 0.122D-01 0.488D-01 0.119D+00 Coeff: 0.348D+00 0.470D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=1.88D-04 DE=-9.77D-06 OVMax= 4.11D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.15D-06 CP: 9.96D-01 3.39D-01 9.24D-01 5.33D-01 6.27D-01 CP: 5.81D-01 7.09D-01 5.97D-01 E= -3496.05616974385 Delta-E= -0.000001986924 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.05616974385 IErMin= 9 ErrMin= 1.35D-05 ErrMax= 1.35D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.38D-07 BMatP= 2.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-04-0.152D-03-0.377D-03 0.275D-02 0.135D-01 0.404D-01 Coeff-Com: 0.143D+00 0.277D+00 0.524D+00 Coeff: -0.540D-04-0.152D-03-0.377D-03 0.275D-02 0.135D-01 0.404D-01 Coeff: 0.143D+00 0.277D+00 0.524D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=6.22D-07 MaxDP=8.98D-05 DE=-1.99D-06 OVMax= 1.09D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.55D-07 CP: 9.96D-01 3.39D-01 9.24D-01 5.33D-01 6.27D-01 CP: 5.86D-01 7.21D-01 6.44D-01 6.99D-01 E= -3496.05616991607 Delta-E= -0.000000172215 Rises=F Damp=F DIIS: error= 3.52D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.05616991607 IErMin=10 ErrMin= 3.52D-06 ErrMax= 3.52D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.45D-08 BMatP= 2.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.358D-04-0.398D-04-0.623D-03-0.931D-03-0.245D-02-0.111D-02 Coeff-Com: 0.951D-02 0.623D-01 0.305D+00 0.629D+00 Coeff: 0.358D-04-0.398D-04-0.623D-03-0.931D-03-0.245D-02-0.111D-02 Coeff: 0.951D-02 0.623D-01 0.305D+00 0.629D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=2.44D-07 MaxDP=2.35D-05 DE=-1.72D-07 OVMax= 4.23D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.58D-07 CP: 9.96D-01 3.39D-01 9.24D-01 5.33D-01 6.27D-01 CP: 5.86D-01 7.28D-01 6.63D-01 7.83D-01 7.48D-01 E= -3496.05616994506 Delta-E= -0.000000028993 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.05616994506 IErMin=11 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.06D-09 BMatP= 3.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-04-0.579D-05-0.274D-03-0.746D-03-0.265D-02-0.475D-02 Coeff-Com: -0.103D-01 0.248D-02 0.998D-01 0.318D+00 0.598D+00 Coeff: 0.251D-04-0.579D-05-0.274D-03-0.746D-03-0.265D-02-0.475D-02 Coeff: -0.103D-01 0.248D-02 0.998D-01 0.318D+00 0.598D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=7.67D-08 MaxDP=8.04D-06 DE=-2.90D-08 OVMax= 1.51D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.27D-08 CP: 9.96D-01 3.39D-01 9.24D-01 5.33D-01 6.27D-01 CP: 5.86D-01 7.28D-01 6.67D-01 8.05D-01 8.07D-01 CP: 7.68D-01 E= -3496.05616994743 Delta-E= -0.000000002368 Rises=F Damp=F DIIS: error= 2.86D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.05616994743 IErMin=12 ErrMin= 2.86D-07 ErrMax= 2.86D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.61D-10 BMatP= 3.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.759D-05 0.159D-05-0.608D-04-0.250D-03-0.970D-03-0.206D-02 Coeff-Com: -0.564D-02-0.496D-02 0.149D-01 0.830D-01 0.278D+00 0.638D+00 Coeff: 0.759D-05 0.159D-05-0.608D-04-0.250D-03-0.970D-03-0.206D-02 Coeff: -0.564D-02-0.496D-02 0.149D-01 0.830D-01 0.278D+00 0.638D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=2.54D-08 MaxDP=3.12D-06 DE=-2.37D-09 OVMax= 6.49D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.76D-08 CP: 9.96D-01 3.39D-01 9.24D-01 5.33D-01 6.27D-01 CP: 5.87D-01 7.28D-01 6.68D-01 8.11D-01 8.22D-01 CP: 8.21D-01 7.80D-01 E= -3496.05616994789 Delta-E= -0.000000000466 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3496.05616994789 IErMin=13 ErrMin= 1.55D-07 ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.14D-11 BMatP= 2.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-05 0.162D-05-0.736D-05-0.715D-04-0.301D-03-0.740D-03 Coeff-Com: -0.230D-02-0.334D-02-0.244D-02 0.146D-01 0.101D+00 0.380D+00 Coeff-Com: 0.514D+00 Coeff: 0.190D-05 0.162D-05-0.736D-05-0.715D-04-0.301D-03-0.740D-03 Coeff: -0.230D-02-0.334D-02-0.244D-02 0.146D-01 0.101D+00 0.380D+00 Coeff: 0.514D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=1.71D-06 DE=-4.66D-10 OVMax= 4.03D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 6.88D-09 CP: 9.96D-01 3.39D-01 9.24D-01 5.33D-01 6.27D-01 CP: 5.87D-01 7.28D-01 6.68D-01 8.11D-01 8.26D-01 CP: 8.33D-01 8.40D-01 6.03D-01 E= -3496.05616994773 Delta-E= 0.000000000166 Rises=F Damp=F DIIS: error= 5.43D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -3496.05616994789 IErMin=14 ErrMin= 5.43D-08 ErrMax= 5.43D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.10D-12 BMatP= 6.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-06 0.592D-06 0.668D-05 0.305D-05-0.337D-05-0.640D-04 Coeff-Com: -0.319D-03-0.995D-03-0.391D-02-0.575D-02 0.105D-01 0.107D+00 Coeff-Com: 0.302D+00 0.591D+00 Coeff: -0.146D-06 0.592D-06 0.668D-05 0.305D-05-0.337D-05-0.640D-04 Coeff: -0.319D-03-0.995D-03-0.391D-02-0.575D-02 0.105D-01 0.107D+00 Coeff: 0.302D+00 0.591D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=3.82D-09 MaxDP=4.66D-07 DE= 1.66D-10 OVMax= 9.96D-07 SCF Done: E(RB3LYP) = -3496.05616995 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0075 KE= 3.470161764829D+03 PE=-2.614425067247D+04 EE= 1.019192909538D+04 Leave Link 502 at Thu Oct 23 03:30:15 2014, MaxMem= 1048576000 cpu: 3106.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 03:30:16 2014, MaxMem= 1048576000 cpu: 5.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 03:30:16 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 03:31:35 2014, MaxMem= 1048576000 cpu: 634.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-4.95222433D+00 4.94692595D-02-1.60735074D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002309329 -0.001511424 0.001763089 2 6 -0.000951797 -0.005260412 0.005230216 3 6 -0.004230812 -0.001115599 0.000952429 4 6 -0.000268235 0.002243752 -0.000779168 5 6 0.000362419 0.001674873 -0.002160871 6 1 0.000907796 0.000472977 0.000480773 7 1 0.001136354 0.000620646 0.000094105 8 1 -0.000410863 -0.001503053 -0.000200299 9 1 0.000823358 0.003016438 -0.001265516 10 8 -0.000373230 0.002205236 -0.003507602 11 8 0.000219488 -0.004997873 -0.001344841 12 8 -0.009342190 -0.002067068 -0.000396547 13 1 -0.001452387 0.000264753 0.001444525 14 8 -0.000381055 -0.002272609 -0.001740126 15 1 -0.000468118 0.000325554 0.001508993 16 6 0.000820508 -0.003241732 -0.000788583 17 8 -0.000086908 -0.001626524 0.002152143 18 8 -0.001325955 0.005455687 -0.000936785 19 6 0.000444996 -0.001032812 -0.000870786 20 1 0.000364228 -0.000094976 0.000029500 21 1 0.000538500 -0.000159260 -0.000264710 22 1 0.000264176 0.000070065 0.000065337 23 6 -0.004375488 0.003046619 0.000577484 24 6 -0.002379090 -0.003140864 -0.001629769 25 6 0.000720087 -0.000409617 0.001110780 26 6 0.001419767 -0.001633797 0.000187111 27 6 0.000978774 -0.001094668 0.001494029 28 1 -0.000253295 -0.000117170 0.000871404 29 1 -0.001276406 -0.000082590 -0.000846106 30 1 -0.000346822 0.000940481 0.000020148 31 1 0.001066703 -0.000205139 0.000432023 32 1 0.002489168 -0.000861055 -0.000236916 33 8 0.002225254 0.000167331 0.001134302 34 8 -0.000389641 0.001753675 0.000997887 35 8 -0.000656672 0.000800615 0.000290147 36 1 0.000132845 0.000015560 -0.000198164 37 8 0.000623562 -0.000042827 -0.001369278 38 1 -0.000116561 0.000537582 0.000864922 39 6 0.000522221 0.000203930 -0.001982049 40 8 -0.000028503 0.000239345 -0.000590813 41 8 0.000395385 -0.003555869 -0.000558524 42 6 -0.003270665 -0.001823031 -0.004270466 43 6 0.001217776 -0.000060349 -0.002582641 44 6 0.000933136 0.000347315 -0.001750895 45 6 0.001200502 0.000945062 0.000316014 46 6 0.002898146 0.000463945 -0.000980482 47 1 0.000178776 -0.000846834 0.000005043 48 1 -0.001440203 0.000013728 0.000542291 49 1 -0.000628717 -0.000370442 0.000643486 50 1 0.001135250 0.000814932 0.001085049 51 1 0.000177138 -0.000038462 0.000875572 52 8 0.004474981 -0.000364678 0.001480858 53 8 -0.002170233 -0.002614533 -0.001491647 54 8 -0.001098435 -0.000371677 -0.000160804 55 1 -0.000418184 -0.000201315 0.000423278 56 8 0.002727676 -0.001369135 0.000057508 57 1 -0.001724275 0.000170935 -0.000751495 58 6 -0.000849121 0.002180085 -0.002142355 59 8 -0.003901258 0.001085784 -0.001254174 60 8 0.005470424 -0.000884085 0.009536261 61 6 -0.000650851 -0.001687492 -0.002728142 62 1 -0.000294730 0.000408303 0.001019486 63 1 -0.000091407 0.000774880 0.000935490 64 1 -0.001042246 0.001093892 0.000915698 65 6 0.000679063 0.000192386 -0.000566884 66 6 -0.000214104 0.001357606 -0.000489395 67 6 -0.000702588 -0.000327085 -0.000529227 68 6 0.001104767 -0.001294470 -0.000389997 69 6 -0.001059975 0.001957918 0.001832603 70 1 -0.000455727 0.000058154 -0.000672975 71 1 0.000108534 -0.000502917 0.000650396 72 1 -0.000310568 -0.000599920 -0.000956701 73 1 0.001266865 -0.000528094 -0.000488903 74 1 -0.000645838 -0.000574861 -0.000002628 75 8 0.000440498 -0.000632589 0.000670269 76 8 -0.000034637 0.000498626 0.000601366 77 1 0.000326814 -0.000427027 -0.000145434 78 8 -0.001233689 0.000399134 0.001029744 79 1 0.000832895 -0.000089769 -0.000115933 80 8 0.001469887 0.002522890 0.000999340 81 1 -0.001505230 -0.000468241 -0.001478612 82 6 -0.002098792 -0.000727015 -0.000230569 83 8 0.000368668 -0.000226111 -0.000953531 84 8 0.000341530 0.001562834 0.001016953 85 6 0.000108573 0.001030944 0.001180542 86 1 0.000037001 -0.000069266 -0.000059650 87 1 0.000062294 -0.000047976 -0.000041397 88 1 -0.000015027 -0.000496887 -0.000552883 89 6 0.001087248 -0.001003864 -0.000223210 90 1 -0.000340003 0.000143647 0.000180025 91 1 -0.000387078 0.000523960 -0.000266470 92 1 0.000116079 0.000159580 -0.000245366 93 19 0.008168167 0.011913401 0.000491697 ------------------------------------------------------------------- Cartesian Forces: Max 0.011913401 RMS 0.001866391 Leave Link 716 at Thu Oct 23 03:31:35 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.119877420 RMS 0.008176360 Search for a local minimum. Step number 11 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .81764D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -3.16D-05 DEPred=-9.47D-03 R= 3.33D-03 Trust test= 3.33D-03 RLast= 6.43D-01 DXMaxT set to 1.78D-01 ITU= -1 1 1 0 -1 0 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.00301 0.00333 0.00362 0.00410 Eigenvalues --- 0.00487 0.00534 0.00557 0.00594 0.00727 Eigenvalues --- 0.00769 0.00788 0.00850 0.00941 0.01090 Eigenvalues --- 0.01148 0.01193 0.01219 0.01342 0.01353 Eigenvalues --- 0.01439 0.01470 0.01485 0.01502 0.01503 Eigenvalues --- 0.01511 0.01515 0.01542 0.01553 0.01559 Eigenvalues --- 0.01586 0.01667 0.01698 0.01705 0.01708 Eigenvalues --- 0.01713 0.01722 0.01794 0.01831 0.02037 Eigenvalues --- 0.02152 0.02228 0.02261 0.02430 0.02525 Eigenvalues --- 0.02784 0.03006 0.03139 0.03194 0.03225 Eigenvalues --- 0.03498 0.03960 0.04203 0.04282 0.04319 Eigenvalues --- 0.04334 0.04433 0.04462 0.04496 0.04683 Eigenvalues --- 0.04785 0.04810 0.04871 0.04910 0.04999 Eigenvalues --- 0.05043 0.05154 0.05176 0.05288 0.05346 Eigenvalues --- 0.05436 0.05474 0.05585 0.05628 0.05675 Eigenvalues --- 0.05902 0.06208 0.06243 0.06338 0.06475 Eigenvalues --- 0.06536 0.06556 0.06645 0.06895 0.06940 Eigenvalues --- 0.06957 0.06996 0.07084 0.07107 0.07197 Eigenvalues --- 0.07286 0.07448 0.07618 0.07674 0.07844 Eigenvalues --- 0.08389 0.09120 0.09286 0.09435 0.09649 Eigenvalues --- 0.10118 0.10288 0.10311 0.10344 0.10362 Eigenvalues --- 0.10394 0.10775 0.10821 0.10840 0.10987 Eigenvalues --- 0.11079 0.11211 0.11849 0.11917 0.13163 Eigenvalues --- 0.14097 0.14626 0.15104 0.15289 0.15804 Eigenvalues --- 0.15962 0.15993 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 0.16011 0.16028 0.16048 Eigenvalues --- 0.16112 0.16542 0.16659 0.17014 0.17269 Eigenvalues --- 0.17579 0.17880 0.18433 0.18543 0.18851 Eigenvalues --- 0.19163 0.19273 0.19704 0.19939 0.20080 Eigenvalues --- 0.20160 0.20314 0.20428 0.21197 0.21718 Eigenvalues --- 0.22308 0.23268 0.23866 0.24507 0.24632 Eigenvalues --- 0.24783 0.24867 0.24932 0.24984 0.24989 Eigenvalues --- 0.24995 0.24998 0.25000 0.25000 0.25028 Eigenvalues --- 0.25170 0.25411 0.25602 0.25737 0.26083 Eigenvalues --- 0.26262 0.26301 0.26395 0.26588 0.26602 Eigenvalues --- 0.26685 0.27057 0.27388 0.28801 0.29288 Eigenvalues --- 0.29471 0.29862 0.31045 0.31246 0.31383 Eigenvalues --- 0.31471 0.31554 0.31578 0.31606 0.31675 Eigenvalues --- 0.31724 0.31787 0.31827 0.31886 0.31904 Eigenvalues --- 0.31927 0.31970 0.32003 0.32022 0.32068 Eigenvalues --- 0.32127 0.33069 0.33629 0.33746 0.34033 Eigenvalues --- 0.34067 0.34162 0.34177 0.34205 0.34226 Eigenvalues --- 0.34230 0.34240 0.34335 0.34444 0.34461 Eigenvalues --- 0.35849 0.39846 0.39980 0.40282 0.40906 Eigenvalues --- 0.41006 0.41272 0.41340 0.41544 0.41719 Eigenvalues --- 0.42418 0.42924 0.43283 0.43359 0.43491 Eigenvalues --- 0.43629 0.43805 0.43989 0.45013 0.45067 Eigenvalues --- 0.45580 0.45729 0.45814 0.45866 0.45949 Eigenvalues --- 0.46226 0.47565 0.49131 0.52039 0.53022 Eigenvalues --- 0.53376 0.54860 0.55552 0.56666 0.57662 Eigenvalues --- 0.57677 0.57739 0.57827 0.58010 0.58142 Eigenvalues --- 0.58205 0.63384 0.80924 0.96187 0.96757 Eigenvalues --- 1.00791 1.55652 3.49759 RFO step: Lambda=-8.15459232D-03 EMin= 2.94654698D-03 Quartic linear search produced a step of -0.52728. Iteration 1 RMS(Cart)= 0.14776900 RMS(Int)= 0.00515207 Iteration 2 RMS(Cart)= 0.02898719 RMS(Int)= 0.00017738 Iteration 3 RMS(Cart)= 0.00038877 RMS(Int)= 0.00011656 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011656 ITry= 1 IFail=0 DXMaxC= 1.06D+00 DCOld= 1.00D+10 DXMaxT= 1.78D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53421 0.00167 0.00094 -0.00131 -0.00042 2.53379 R2 2.59971 -0.00147 -0.00311 -0.00158 -0.00459 2.59512 R3 2.86630 -0.00004 0.00041 -0.00548 -0.00507 2.86123 R4 2.87220 0.00971 0.00070 0.01044 0.01117 2.88337 R5 2.07624 -0.00335 -0.00294 -0.01052 -0.01347 2.06278 R6 2.71204 -0.00148 -0.00221 0.00623 0.00420 2.71624 R7 2.65402 0.00799 -0.00169 0.00907 0.00738 2.66140 R8 2.93062 -0.00245 -0.00389 0.00007 -0.00388 2.92673 R9 2.07494 -0.00100 -0.00047 -0.00355 -0.00402 2.07093 R10 2.71391 -0.00401 -0.00101 -0.00067 -0.00169 2.71223 R11 2.84300 -0.00022 0.00081 -0.00096 -0.00032 2.84268 R12 2.07517 -0.00055 -0.00137 -0.00172 -0.00309 2.07208 R13 2.68426 0.00206 0.00209 0.00350 0.00560 2.68985 R14 2.04889 -0.00043 0.00023 -0.00259 -0.00236 2.04653 R15 2.74148 -0.00462 -0.00315 0.00413 0.00098 2.74245 R16 1.83199 0.00067 -0.00058 0.00387 0.00329 1.83528 R17 1.83397 0.00031 -0.00034 0.00352 0.00318 1.83715 R18 2.54119 -0.00218 0.00321 0.00019 0.00340 2.54459 R19 2.28572 -0.00460 -0.00450 0.00356 -0.00094 2.28478 R20 2.71675 -0.00177 -0.00260 0.00446 0.00187 2.71862 R21 2.06035 0.00005 0.00054 0.00010 0.00064 2.06099 R22 2.06544 0.00014 0.00003 -0.00014 -0.00011 2.06533 R23 2.06801 -0.00020 -0.00020 -0.00007 -0.00027 2.06774 R24 2.93430 0.00920 -0.00424 -0.00128 -0.00558 2.92872 R25 2.06879 -0.00043 0.00029 -0.00320 -0.00291 2.06588 R26 2.66389 0.01220 0.00423 0.00096 0.00520 2.66909 R27 2.90636 -0.00158 -0.00108 -0.00140 -0.00249 2.90387 R28 2.92406 0.00111 -0.00229 -0.00066 -0.00294 2.92112 R29 2.06656 -0.00204 0.00011 -0.00586 -0.00576 2.06080 R30 2.73091 0.00127 -0.00451 0.00136 -0.00307 2.72784 R31 2.61230 0.01159 -0.00075 0.00616 0.00541 2.61771 R32 2.93076 0.00236 -0.00414 0.00628 0.00211 2.93287 R33 2.06964 -0.00054 -0.00066 -0.00244 -0.00310 2.06655 R34 2.67758 -0.00089 -0.00048 0.00114 0.00067 2.67824 R35 2.88043 -0.00067 -0.00172 0.01285 0.01113 2.89155 R36 2.08659 -0.00084 -0.00182 -0.00179 -0.00361 2.08298 R37 2.67824 -0.00083 0.00291 -0.00199 0.00093 2.67916 R38 2.07105 -0.00088 -0.00107 -0.00232 -0.00339 2.06766 R39 2.73774 0.01305 -0.01111 0.01184 0.00073 2.73848 R40 1.83516 0.00022 -0.00041 0.00372 0.00331 1.83847 R41 1.83730 0.00011 -0.00076 0.00425 0.00348 1.84079 R42 2.52321 0.00017 0.00252 -0.00463 -0.00212 2.52109 R43 2.30024 -0.00330 -0.00264 0.00226 -0.00037 2.29987 R44 2.73273 -0.00015 -0.00286 0.00204 -0.00082 2.73191 R45 2.92831 0.01804 -0.00042 -0.00188 -0.00230 2.92601 R46 2.08244 -0.00059 0.00012 -0.00308 -0.00297 2.07948 R47 2.66634 0.00396 0.00187 -0.00175 0.00012 2.66646 R48 2.89316 0.00197 0.00360 -0.00601 -0.00241 2.89076 R49 2.89546 -0.00387 -0.00090 -0.00049 -0.00138 2.89408 R50 2.06587 0.00013 0.00002 -0.00345 -0.00344 2.06244 R51 2.73330 -0.00373 -0.00369 0.00499 0.00130 2.73461 R52 2.65167 -0.00340 -0.00250 0.00123 -0.00127 2.65040 R53 2.93382 -0.00762 -0.00700 0.00287 -0.00414 2.92968 R54 2.07655 -0.00105 -0.00096 -0.00475 -0.00572 2.07083 R55 2.69138 -0.00119 -0.00142 0.00055 -0.00087 2.69051 R56 2.91322 0.00186 0.00316 -0.00327 -0.00012 2.91310 R57 2.06975 -0.00079 -0.00102 -0.00314 -0.00416 2.06559 R58 2.65913 0.00127 0.00237 0.00098 0.00335 2.66248 R59 2.06329 -0.00120 0.00023 -0.00612 -0.00589 2.05740 R60 2.72647 -0.00142 -0.00392 0.00203 -0.00190 2.72457 R61 1.83767 -0.00007 -0.00092 0.00400 0.00309 1.84076 R62 1.83456 -0.00018 -0.00089 0.00364 0.00274 1.83731 R63 2.50013 0.00010 -0.00280 0.00133 -0.00147 2.49866 R64 2.33130 -0.01196 -0.00411 -0.00020 -0.00458 2.32671 R65 6.59528 -0.00592 -0.01826 -0.01218 -0.03004 6.56524 R66 2.76176 -0.00130 -0.00244 0.00230 -0.00015 2.76162 R67 4.84477 -0.00273 -0.04752 0.02478 -0.02317 4.82160 R68 2.05892 0.00012 -0.00201 0.00372 0.00171 2.06063 R69 2.05591 0.00084 0.00093 -0.00138 -0.00045 2.05547 R70 2.05153 -0.00151 -0.00040 0.00063 0.00022 2.05175 R71 2.89365 -0.00186 0.00065 -0.00294 -0.00228 2.89137 R72 2.08370 -0.00065 -0.00006 -0.00334 -0.00340 2.08031 R73 2.69447 -0.00002 -0.00176 0.00115 -0.00062 2.69385 R74 2.88771 -0.00086 0.00158 -0.00614 -0.00456 2.88315 R75 2.90785 0.00018 0.00136 -0.00442 -0.00306 2.90479 R76 2.07111 -0.00082 -0.00134 -0.00185 -0.00319 2.06792 R77 2.68022 0.00050 0.00260 0.00180 0.00440 2.68462 R78 2.66836 0.00039 -0.00253 0.00471 0.00218 2.67054 R79 2.92357 -0.00127 -0.00223 -0.00285 -0.00507 2.91850 R80 2.07189 -0.00083 -0.00102 -0.00256 -0.00358 2.06831 R81 2.66080 0.00080 0.00145 0.00074 0.00219 2.66299 R82 2.91650 -0.00101 -0.00273 -0.00284 -0.00557 2.91093 R83 2.07179 -0.00052 -0.00004 -0.00296 -0.00300 2.06879 R84 2.66893 0.00116 0.00128 0.00232 0.00360 2.67253 R85 2.07087 -0.00079 -0.00051 -0.00369 -0.00421 2.06666 R86 1.83308 0.00049 -0.00048 0.00385 0.00336 1.83645 R87 1.83709 0.00015 -0.00103 0.00432 0.00329 1.84039 R88 1.83643 0.00119 -0.00022 0.00345 0.00323 1.83966 R89 2.51930 0.00052 -0.00063 0.00052 -0.00011 2.51920 R90 2.30051 -0.00115 -0.00044 -0.00003 -0.00047 2.30004 R91 2.72922 -0.00067 -0.00044 -0.00004 -0.00048 2.72874 R92 2.06466 0.00002 0.00000 0.00008 0.00008 2.06474 R93 2.06447 -0.00001 0.00003 -0.00001 0.00002 2.06449 R94 2.05788 0.00017 -0.00005 0.00042 0.00037 2.05825 R95 2.06305 -0.00022 0.00035 -0.00097 -0.00063 2.06242 R96 2.05731 0.00014 0.00033 -0.00003 0.00030 2.05761 R97 2.06716 -0.00013 -0.00017 0.00007 -0.00011 2.06705 A1 2.16555 -0.00028 0.00277 -0.00413 -0.00066 2.16489 A2 2.21183 0.00092 0.00326 0.00301 0.00591 2.21774 A3 1.89988 -0.00083 -0.00508 0.00188 -0.00359 1.89629 A4 1.92470 -0.00866 -0.00336 0.00217 -0.00139 1.92331 A5 1.92749 0.00180 0.00989 -0.01139 -0.00065 1.92685 A6 1.95208 0.01948 0.01621 0.00166 0.01763 1.96971 A7 1.89568 0.00361 -0.00380 0.00889 0.00498 1.90066 A8 1.94086 -0.00691 -0.01223 0.00842 -0.00374 1.93712 A9 1.81988 -0.00946 -0.00748 -0.01034 -0.01784 1.80204 A10 1.89729 -0.00242 0.00249 -0.00361 -0.00068 1.89661 A11 1.90485 -0.00108 -0.00604 0.00538 -0.00082 1.90404 A12 1.87108 0.00957 0.01016 0.00028 0.01028 1.88136 A13 1.89494 0.00204 -0.00371 0.00544 0.00157 1.89651 A14 1.95935 -0.00639 -0.00565 -0.00894 -0.01458 1.94477 A15 1.93536 -0.00164 0.00274 0.00160 0.00439 1.93975 A16 1.91747 0.00024 -0.00388 0.00288 -0.00067 1.91681 A17 1.88645 -0.00205 -0.00750 0.00502 -0.00258 1.88388 A18 1.93039 0.00169 0.00605 -0.00229 0.00370 1.93409 A19 1.92161 0.00127 -0.00173 -0.00205 -0.00382 1.91779 A20 1.97801 -0.00152 0.00568 -0.00476 0.00085 1.97887 A21 1.82610 0.00033 0.00080 0.00153 0.00235 1.82844 A22 2.11744 0.00130 -0.00396 0.00537 0.00188 2.11932 A23 2.08842 0.00018 0.00055 0.00248 0.00281 2.09123 A24 2.07731 -0.00147 0.00335 -0.00781 -0.00468 2.07262 A25 2.04362 0.00027 0.00868 -0.00545 0.00463 2.04825 A26 2.06982 -0.03657 0.00576 0.00981 0.01557 2.08539 A27 1.88857 -0.00140 -0.00422 0.00518 0.00096 1.88952 A28 1.89818 0.00005 -0.00314 0.00812 0.00498 1.90316 A29 2.10305 0.00048 -0.00624 0.00146 -0.00493 2.09813 A30 2.07347 0.00263 0.01491 -0.01583 -0.00106 2.07242 A31 2.10640 -0.00312 -0.00921 0.01389 0.00453 2.11093 A32 2.18932 -0.00241 -0.00368 0.00388 0.00019 2.18951 A33 1.84012 -0.00052 0.00010 0.00283 0.00293 1.84305 A34 1.95922 -0.00072 -0.00112 -0.00191 -0.00303 1.95619 A35 1.92265 0.00021 -0.00298 0.00663 0.00365 1.92630 A36 1.92071 0.00022 0.00396 -0.00458 -0.00062 1.92009 A37 1.90508 0.00023 -0.00060 -0.00193 -0.00253 1.90255 A38 1.91437 0.00056 0.00063 -0.00098 -0.00034 1.91403 A39 1.88576 -0.00336 0.00873 -0.00625 0.00236 1.88812 A40 1.98350 -0.00372 -0.00169 0.00145 -0.00034 1.98316 A41 1.88818 0.00877 0.00107 0.00340 0.00453 1.89271 A42 1.85842 -0.00373 -0.00363 -0.00827 -0.01181 1.84661 A43 1.87422 -0.00208 -0.00827 0.02281 0.01447 1.88869 A44 1.96896 0.00351 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-0.92610 D109 -0.96088 0.00794 -0.00401 0.01811 0.01410 -0.94678 D110 3.13040 -0.00596 -0.00398 0.00686 0.00289 3.13328 D111 1.10799 -0.00047 -0.00255 0.00784 0.00529 1.11328 D112 1.79605 0.03402 -0.01521 0.04416 0.02897 1.82502 D113 -2.43460 0.02520 -0.02167 0.05125 0.02960 -2.40501 D114 -0.33971 0.01458 -0.01541 0.05137 0.03592 -0.30379 D115 3.09251 0.00158 0.04293 -0.04345 -0.00055 3.09196 D116 -0.00656 0.00001 0.01516 0.00080 0.01599 0.00943 D117 0.93454 -0.00021 0.00573 -0.00291 0.00281 0.93735 D118 3.02308 0.00008 0.00549 -0.00046 0.00503 3.02811 D119 -1.18329 0.00027 0.00658 -0.00045 0.00613 -1.17717 D120 3.01637 -0.02214 -0.01497 0.00462 -0.01038 3.00599 D121 0.97583 -0.00013 -0.01006 -0.00291 -0.01297 0.96286 D122 -1.15604 0.00210 -0.00895 -0.00591 -0.01488 -1.17092 D123 0.89604 -0.01864 -0.01522 0.01404 -0.00118 0.89486 D124 -1.14450 0.00338 -0.01031 0.00651 -0.00377 -1.14827 D125 3.00681 0.00560 -0.00920 0.00351 -0.00568 3.00114 D126 -1.27798 -0.02748 -0.02367 0.03308 0.00941 -1.26857 D127 2.96466 -0.00546 -0.01875 0.02555 0.00682 2.97148 D128 0.83279 -0.00323 -0.01764 0.02255 0.00491 0.83771 D129 0.60456 -0.00457 0.01249 -0.01848 -0.00599 0.59857 D130 -1.47889 0.00303 0.01799 -0.02104 -0.00302 -1.48190 D131 2.73316 0.02767 0.01653 -0.01450 0.00205 2.73521 D132 2.23095 -0.00010 0.00862 -0.02285 -0.01436 2.21659 D133 -0.87608 -0.00357 0.00349 -0.05182 -0.04852 -0.92460 D134 -0.24602 -0.01516 -0.03035 -0.02068 -0.05092 -0.29694 D135 -2.04740 0.00536 0.00021 0.00150 0.00169 -2.04572 D136 1.12875 0.00189 -0.00493 -0.02747 -0.03248 1.09627 D137 1.75881 -0.00970 -0.03876 0.00367 -0.03487 1.72394 D138 0.07363 -0.00516 0.00660 -0.01828 -0.01171 0.06192 D139 -3.03340 -0.00862 0.00146 -0.04725 -0.04587 -3.07928 D140 -2.40334 -0.02022 -0.03237 -0.01611 -0.04827 -2.45161 D141 1.15028 -0.00139 0.00041 -0.00053 -0.00014 1.15014 D142 -0.94348 0.00071 0.00667 -0.00718 -0.00053 -0.94401 D143 -3.05967 -0.00021 0.00212 -0.00698 -0.00487 -3.06455 D144 -0.96249 -0.00437 -0.00151 -0.00304 -0.00455 -0.96704 D145 -3.05625 -0.00227 0.00476 -0.00969 -0.00494 -3.06119 D146 1.11074 -0.00319 0.00020 -0.00949 -0.00929 1.10146 D147 -3.01860 -0.00086 -0.00727 0.02118 0.01394 -3.00466 D148 1.17082 0.00123 -0.00101 0.01453 0.01355 1.18437 D149 -0.94537 0.00032 -0.00556 0.01474 0.00921 -0.93616 D150 0.43025 0.00444 -0.00828 0.01664 0.00837 0.43862 D151 -1.70863 0.00072 -0.01338 0.01202 -0.00134 -1.70996 D152 2.48551 0.00145 -0.00271 0.00529 0.00261 2.48812 D153 -2.49467 -0.00285 0.03139 -0.04573 -0.01436 -2.50902 D154 -0.37749 -0.00004 0.03135 -0.02889 0.00248 -0.37501 D155 1.68544 0.00071 0.02465 -0.02977 -0.00513 1.68031 D156 0.39706 -0.00062 0.00146 -0.00480 -0.00335 0.39371 D157 2.44244 0.00161 0.00027 -0.00434 -0.00407 2.43836 D158 -1.81466 0.00066 0.00367 -0.00933 -0.00566 -1.82031 D159 2.48586 -0.00205 -0.00497 0.00095 -0.00403 2.48182 D160 -1.75195 0.00018 -0.00616 0.00141 -0.00476 -1.75671 D161 0.27414 -0.00077 -0.00276 -0.00358 -0.00634 0.26780 D162 -1.70604 -0.00098 0.00314 -0.00097 0.00216 -1.70387 D163 0.33934 0.00125 0.00195 -0.00051 0.00144 0.34078 D164 2.36543 0.00031 0.00535 -0.00550 -0.00014 2.36529 D165 0.93228 0.00074 0.02411 -0.01475 0.00935 0.94163 D166 3.07157 -0.00110 0.02467 -0.01849 0.00621 3.07778 D167 -1.15047 -0.00046 0.02621 -0.01696 0.00922 -1.14125 D168 -1.47505 0.00403 0.01230 -0.00260 0.00970 -1.46536 D169 0.58014 0.00562 0.00156 0.00705 0.00861 0.58875 D170 2.72535 0.00698 0.00017 0.00550 0.00567 2.73101 D171 2.79370 -0.00044 0.01415 -0.00648 0.00767 2.80137 D172 -1.43429 0.00115 0.00341 0.00317 0.00658 -1.42770 D173 0.71091 0.00251 0.00202 0.00162 0.00364 0.71456 D174 0.76662 -0.00006 0.00850 0.00147 0.00997 0.77659 D175 2.82182 0.00153 -0.00224 0.01112 0.00888 2.83070 D176 -1.31617 0.00288 -0.00363 0.00958 0.00594 -1.31023 D177 1.25174 0.00161 -0.03245 0.03841 0.00596 1.25770 D178 -0.96394 0.00007 -0.02810 0.03459 0.00649 -0.95745 D179 -3.01350 0.00151 -0.03158 0.03950 0.00793 -3.00558 D180 2.03663 -0.00091 -0.04901 0.05864 0.00964 2.04627 D181 -2.15847 -0.00052 -0.04908 0.06114 0.01206 -2.14641 D182 -0.10014 0.00048 -0.04617 0.05735 0.01118 -0.08897 D183 0.16975 -0.00719 -0.02929 -0.00728 -0.03666 0.13309 D184 -3.00706 -0.00354 -0.02385 0.02187 -0.00185 -3.00891 D185 2.85740 0.01029 -0.00073 -0.00735 -0.00812 2.84928 D186 1.14813 0.00052 -0.01357 -0.00181 -0.01539 1.13274 D187 -3.07103 -0.00080 -0.01388 0.00036 -0.01350 -3.08453 D188 -0.97876 -0.00093 -0.01875 0.00563 -0.01312 -0.99188 D189 -3.13590 0.00091 -0.00515 0.01398 0.00884 -3.12706 D190 1.09508 0.00026 -0.00528 0.01746 0.01218 1.10727 D191 -1.01414 -0.00018 -0.00915 0.02214 0.01300 -1.00114 D192 1.06212 0.00084 -0.00540 0.00967 0.00428 1.06639 D193 -0.99008 0.00019 -0.00554 0.01316 0.00762 -0.98246 D194 -3.09931 -0.00025 -0.00940 0.01783 0.00844 -3.09087 D195 -1.07767 0.00046 -0.00723 0.01205 0.00482 -1.07285 D196 -3.12987 -0.00020 -0.00737 0.01553 0.00816 -3.12170 D197 1.04410 -0.00064 -0.01123 0.02021 0.00898 1.05307 D198 1.06530 0.00007 -0.00215 -0.00972 -0.01186 1.05344 D199 -1.00119 -0.00056 -0.00230 -0.01409 -0.01637 -1.01756 D200 -3.02303 -0.00264 -0.00418 -0.01444 -0.01863 -3.04166 D201 2.93229 -0.00030 0.00865 -0.01424 -0.00558 2.92671 D202 -0.26836 0.00025 0.01114 0.00309 0.01421 -0.25415 D203 -1.28436 -0.00088 0.00610 -0.01416 -0.00804 -1.29240 D204 1.79818 -0.00033 0.00859 0.00316 0.01174 1.80993 D205 0.76689 0.00033 0.00745 -0.01164 -0.00418 0.76271 D206 -2.43376 0.00088 0.00995 0.00568 0.01561 -2.41815 D207 2.98389 -0.00022 -0.00881 0.00137 -0.00743 2.97646 D208 0.92519 -0.00003 -0.00662 -0.00182 -0.00845 0.91674 D209 -1.09065 -0.00033 -0.00713 -0.00059 -0.00771 -1.09836 D210 0.95518 -0.00007 -0.00610 0.00108 -0.00501 0.95017 D211 -1.10353 0.00012 -0.00392 -0.00211 -0.00602 -1.10955 D212 -3.11937 -0.00019 -0.00442 -0.00087 -0.00529 -3.12465 D213 -1.19074 -0.00022 -0.00672 -0.00122 -0.00793 -1.19867 D214 3.03374 -0.00003 -0.00453 -0.00442 -0.00895 3.02480 D215 1.01791 -0.00033 -0.00504 -0.00318 -0.00821 1.00970 D216 -1.04917 -0.00003 0.00843 0.00129 0.00973 -1.03944 D217 -3.13570 -0.00008 0.01057 -0.00133 0.00924 -3.12645 D218 1.03661 -0.00001 0.01106 -0.00426 0.00682 1.04343 D219 -2.89213 -0.00030 0.01194 -0.00776 0.00418 -2.88795 D220 -0.79355 -0.00007 0.01201 -0.00818 0.00383 -0.78972 D221 1.25170 -0.00007 0.00883 -0.00485 0.00399 1.25569 D222 -0.89767 0.00047 0.00085 0.00039 0.00125 -0.89643 D223 1.18802 0.00003 -0.00505 0.00558 0.00054 1.18856 D224 -3.04675 0.00011 0.00140 -0.00183 -0.00042 -3.04716 D225 1.14936 0.00036 0.00014 0.00350 0.00364 1.15300 D226 -3.04814 -0.00008 -0.00576 0.00869 0.00293 -3.04521 D227 -0.99972 0.00000 0.00069 0.00128 0.00198 -0.99774 D228 -3.07833 0.00022 0.00016 0.00023 0.00040 -3.07794 D229 -0.99264 -0.00022 -0.00574 0.00542 -0.00032 -0.99296 D230 1.05578 -0.00014 0.00071 -0.00199 -0.00127 1.05451 D231 -0.98734 0.00053 -0.02506 0.02087 -0.00419 -0.99153 D232 1.18571 0.00061 -0.02244 0.02066 -0.00178 1.18393 D233 -3.01770 0.00032 -0.02464 0.01977 -0.00487 -3.02257 D234 -1.17797 0.00067 0.00178 -0.00368 -0.00190 -1.17987 D235 0.91888 -0.00038 0.00369 -0.00631 -0.00262 0.91626 D236 3.04508 -0.00031 0.00404 -0.00940 -0.00537 3.03971 D237 3.02712 0.00062 0.00703 -0.01233 -0.00528 3.02184 D238 -1.15921 -0.00044 0.00894 -0.01496 -0.00600 -1.16521 D239 0.96699 -0.00036 0.00929 -0.01806 -0.00875 0.95824 D240 1.00639 0.00003 -0.00360 0.00115 -0.00245 1.00394 D241 3.10325 -0.00103 -0.00169 -0.00148 -0.00317 3.10008 D242 -1.05374 -0.00095 -0.00134 -0.00458 -0.00592 -1.05966 D243 1.10964 0.00110 -0.03224 0.04426 0.01202 1.12165 D244 -1.04117 0.00092 -0.02924 0.04013 0.01085 -1.03032 D245 -3.09849 0.00105 -0.03212 0.04645 0.01438 -3.08411 D246 3.11313 0.00021 -0.00028 0.01011 0.00988 3.12301 D247 0.03071 -0.00022 -0.00268 -0.00695 -0.00967 0.02104 D248 -1.06137 0.00015 0.00051 -0.00007 0.00044 -1.06093 D249 1.05039 -0.00012 -0.00157 0.00052 -0.00106 1.04933 D250 3.13471 0.00000 -0.00058 0.00033 -0.00024 3.13447 Item Value Threshold Converged? Maximum Force 0.119877 0.000450 NO RMS Force 0.008176 0.000300 NO Maximum Displacement 1.055524 0.001800 NO RMS Displacement 0.172864 0.001200 NO Predicted change in Energy=-8.022450D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:31:36 2014, MaxMem= 1048576000 cpu: 3.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.821442 0.725523 1.915631 2 6 0 -4.657764 -0.663860 -0.035999 3 6 0 -6.088610 -0.242238 -0.356981 4 6 0 -6.906536 -0.222885 0.958042 5 6 0 -6.140503 0.511012 2.024553 6 1 0 -6.534872 -0.976920 -1.036730 7 1 0 -7.854174 0.291490 0.758788 8 1 0 -6.675198 0.874111 2.893517 9 1 0 -4.650355 -1.655857 0.419439 10 8 0 -4.052127 0.270369 0.873097 11 8 0 -3.809005 -0.617984 -1.158926 12 8 0 -6.037416 1.058346 -0.961795 13 1 0 -6.912695 1.255831 -1.333403 14 8 0 -7.282845 -1.541697 1.339119 15 1 0 -6.557977 -1.944206 1.846742 16 6 0 -3.913565 1.368721 2.942542 17 8 0 -4.191705 2.597472 3.417909 18 8 0 -2.906792 0.787030 3.273987 19 6 0 -5.368324 3.365233 3.108435 20 1 0 -5.100286 4.404232 3.303650 21 1 0 -5.673374 3.247239 2.065599 22 1 0 -6.193515 3.080091 3.767999 23 6 0 -2.548215 -1.451996 -3.021335 24 6 0 -0.810084 -0.806536 -1.450950 25 6 0 -1.165555 -1.889802 -0.407091 26 6 0 -2.413490 -2.684517 -0.875935 27 6 0 -3.350379 -1.857336 -1.758742 28 1 0 -2.604463 -2.274120 -3.739714 29 1 0 -1.395072 -1.393630 0.540025 30 1 0 -2.041150 -3.503158 -1.513255 31 1 0 -4.227519 -2.440489 -2.054954 32 1 0 -1.364756 0.106959 -1.233880 33 8 0 -1.172122 -1.248542 -2.776578 34 8 0 0.555704 -0.575287 -1.454287 35 8 0 -0.108812 -2.785504 -0.107670 36 1 0 0.292816 -3.087774 -0.940627 37 8 0 -3.145164 -3.225595 0.211223 38 1 0 -2.525362 -3.751045 0.748458 39 6 0 -3.218551 -0.219577 -3.648330 40 8 0 -4.269937 -0.604235 -4.373904 41 8 0 -2.886844 0.936341 -3.461237 42 6 0 1.391159 1.662417 -0.969342 43 6 0 3.243334 0.120014 -0.556486 44 6 0 3.533102 0.345029 -2.043375 45 6 0 2.252137 0.332312 -2.916568 46 6 0 0.999470 0.655119 -2.078128 47 1 0 1.854907 2.531247 -1.460238 48 1 0 4.194971 -0.459262 -2.383824 49 1 0 2.388410 1.132674 -3.648440 50 1 0 0.204231 1.046975 -2.710087 51 1 0 2.853858 -0.882834 -0.372786 52 8 0 2.287207 1.079905 -0.048051 53 8 0 4.437309 0.331050 0.148486 54 8 0 4.132788 1.624033 -2.221146 55 1 0 4.905426 1.656813 -1.628863 56 8 0 2.074868 -0.849882 -3.662259 57 1 0 1.828099 -1.551834 -3.036431 58 6 0 0.123649 2.177977 -0.285481 59 8 0 -0.083957 2.153056 1.020117 60 8 0 -0.749582 2.643005 -1.018406 61 6 0 0.882937 1.788550 2.053509 62 1 0 1.694980 2.516261 2.062329 63 1 0 0.311724 1.837161 2.977876 64 1 0 1.279029 0.791498 1.886685 65 6 0 5.969744 -1.337997 1.069785 66 6 0 7.384885 0.339100 1.982575 67 6 0 6.205750 1.276037 2.290164 68 6 0 4.911030 0.456943 2.485016 69 6 0 4.709554 -0.499950 1.294811 70 1 0 6.119976 -1.960444 1.965255 71 1 0 6.073148 1.933264 1.425057 72 1 0 4.999724 -0.129223 3.405362 73 1 0 3.849308 -1.144945 1.494764 74 1 0 8.263550 0.916751 1.679673 75 8 0 7.110975 -0.506435 0.874304 76 8 0 7.630455 -0.385016 3.171042 77 1 0 8.499417 -0.814052 3.098662 78 8 0 6.506920 2.120123 3.377658 79 1 0 6.735355 1.545100 4.129741 80 8 0 3.762412 1.265125 2.651151 81 1 0 3.645920 1.750936 1.815609 82 6 0 5.858910 -2.294746 -0.113471 83 8 0 7.046916 -2.805913 -0.436755 84 8 0 4.809395 -2.582768 -0.658410 85 6 0 7.049068 -3.745643 -1.533110 86 1 0 6.422656 -4.608455 -1.294438 87 1 0 6.676312 -3.267739 -2.442052 88 1 0 8.089392 -4.044568 -1.654278 89 6 0 -5.055541 0.444266 -4.984978 90 1 0 -4.414838 1.100003 -5.577120 91 1 0 -5.779437 -0.066882 -5.617651 92 1 0 -5.565691 1.024098 -4.210373 93 19 0 -3.264848 2.215906 -1.051342 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0872973 0.0285483 0.0254399 Leave Link 202 at Thu Oct 23 03:31:36 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8976.1600533677 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 03:31:36 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= 883 RedAO= T EigKep= 1.06D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 747 753 758 759 766 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 03:31:39 2014, MaxMem= 1048576000 cpu: 23.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 03:31:39 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= 0.003363 0.037303 0.024323 Rot= 0.999998 -0.000011 -0.000633 0.001783 Ang= -0.22 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.85439613626 Leave Link 401 at Thu Oct 23 03:31:58 2014, MaxMem= 1048576000 cpu: 149.4 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.91747477653 DIIS: error= 5.81D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.91747477653 IErMin= 1 ErrMin= 5.81D-03 ErrMax= 5.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-02 BMatP= 7.69D-02 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.81D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.880 Goal= None Shift= 0.000 GapD= 0.880 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.21D-04 MaxDP=4.73D-02 OVMax= 5.70D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.21D-04 CP: 9.98D-01 E= -3496.05530732873 Delta-E= -0.137832552200 Rises=F Damp=F DIIS: error= 1.22D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.05530732873 IErMin= 2 ErrMin= 1.22D-03 ErrMax= 1.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-03 BMatP= 7.69D-02 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 Coeff-Com: -0.208D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.206D-01 0.102D+01 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=1.46D-04 MaxDP=1.49D-02 DE=-1.38D-01 OVMax= 2.64D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.46D-04 CP: 9.98D-01 1.03D+00 E= -3496.05283363223 Delta-E= 0.002473696504 Rises=F Damp=F DIIS: error= 1.97D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.05530732873 IErMin= 2 ErrMin= 1.22D-03 ErrMax= 1.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-03 BMatP= 2.85D-03 IDIUse=3 WtCom= 1.84D-01 WtEn= 8.16D-01 Coeff-Com: -0.469D-01 0.659D+00 0.388D+00 Coeff-En: 0.000D+00 0.647D+00 0.353D+00 Coeff: -0.862D-02 0.650D+00 0.359D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=8.43D-05 MaxDP=9.70D-03 DE= 2.47D-03 OVMax= 1.59D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.09D-05 CP: 9.98D-01 1.06D+00 4.75D-01 E= -3496.05837877619 Delta-E= -0.005545143962 Rises=F Damp=F DIIS: error= 3.02D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.05837877619 IErMin= 4 ErrMin= 3.02D-04 ErrMax= 3.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-04 BMatP= 2.85D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.02D-03 Coeff-Com: -0.211D-01 0.242D+00 0.165D+00 0.614D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.210D-01 0.241D+00 0.165D+00 0.616D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=1.82D-05 MaxDP=2.28D-03 DE=-5.55D-03 OVMax= 4.96D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.46D-05 CP: 9.98D-01 1.07D+00 4.80D-01 6.83D-01 E= -3496.05843250189 Delta-E= -0.000053725704 Rises=F Damp=F DIIS: error= 2.23D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.05843250189 IErMin= 5 ErrMin= 2.23D-04 ErrMax= 2.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-05 BMatP= 1.15D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.23D-03 Coeff-Com: -0.646D-02 0.550D-01 0.463D-01 0.425D+00 0.480D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.341D+00 0.659D+00 Coeff: -0.645D-02 0.548D-01 0.462D-01 0.425D+00 0.481D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=8.20D-06 MaxDP=1.36D-03 DE=-5.37D-05 OVMax= 2.49D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.39D-06 CP: 9.98D-01 1.07D+00 4.82D-01 8.14D-01 6.16D-01 E= -3496.05847921764 Delta-E= -0.000046715744 Rises=F Damp=F DIIS: error= 5.20D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.05847921764 IErMin= 6 ErrMin= 5.20D-05 ErrMax= 5.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-06 BMatP= 6.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-02 0.367D-02 0.739D-02 0.158D+00 0.243D+00 0.589D+00 Coeff: -0.121D-02 0.367D-02 0.739D-02 0.158D+00 0.243D+00 0.589D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=2.33D-06 MaxDP=2.67D-04 DE=-4.67D-05 OVMax= 5.85D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.71D-06 CP: 9.98D-01 1.07D+00 4.84D-01 8.30D-01 6.50D-01 CP: 6.87D-01 E= -3496.05848074941 Delta-E= -0.000001531776 Rises=F Damp=F DIIS: error= 2.20D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.05848074941 IErMin= 7 ErrMin= 2.20D-05 ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.80D-07 BMatP= 2.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-03-0.640D-02-0.242D-02 0.372D-01 0.840D-01 0.392D+00 Coeff-Com: 0.496D+00 Coeff: 0.200D-03-0.640D-02-0.242D-02 0.372D-01 0.840D-01 0.392D+00 Coeff: 0.496D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=1.55D-04 DE=-1.53D-06 OVMax= 3.88D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.65D-07 CP: 9.98D-01 1.07D+00 4.85D-01 8.31D-01 6.62D-01 CP: 7.57D-01 5.40D-01 E= -3496.05848137402 Delta-E= -0.000000624601 Rises=F Damp=F DIIS: error= 6.55D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.05848137402 IErMin= 8 ErrMin= 6.55D-06 ErrMax= 6.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-08 BMatP= 7.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-03-0.449D-02-0.244D-02 0.292D-02 0.198D-01 0.160D+00 Coeff-Com: 0.290D+00 0.534D+00 Coeff: 0.281D-03-0.449D-02-0.244D-02 0.292D-02 0.198D-01 0.160D+00 Coeff: 0.290D+00 0.534D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=3.74D-07 MaxDP=3.39D-05 DE=-6.25D-07 OVMax= 1.13D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.28D-07 CP: 9.98D-01 1.07D+00 4.85D-01 8.32D-01 6.64D-01 CP: 7.75D-01 6.29D-01 6.50D-01 E= -3496.05848143418 Delta-E= -0.000000060167 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.05848143418 IErMin= 9 ErrMin= 1.40D-06 ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-09 BMatP= 7.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-03-0.144D-02-0.900D-03-0.319D-02-0.926D-03 0.316D-01 Coeff-Com: 0.834D-01 0.284D+00 0.607D+00 Coeff: 0.112D-03-0.144D-02-0.900D-03-0.319D-02-0.926D-03 0.316D-01 Coeff: 0.834D-01 0.284D+00 0.607D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=1.18D-05 DE=-6.02D-08 OVMax= 1.91D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.51D-08 CP: 9.98D-01 1.07D+00 4.85D-01 8.32D-01 6.64D-01 CP: 7.80D-01 6.32D-01 7.26D-01 7.78D-01 E= -3496.05848143938 Delta-E= -0.000000005199 Rises=F Damp=F DIIS: error= 4.62D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.05848143938 IErMin=10 ErrMin= 4.62D-07 ErrMax= 4.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-10 BMatP= 6.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-04-0.272D-03-0.213D-03-0.202D-02-0.265D-02-0.131D-03 Coeff-Com: 0.131D-01 0.979D-01 0.332D+00 0.562D+00 Coeff: 0.296D-04-0.272D-03-0.213D-03-0.202D-02-0.265D-02-0.131D-03 Coeff: 0.131D-01 0.979D-01 0.332D+00 0.562D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=4.01D-08 MaxDP=4.20D-06 DE=-5.20D-09 OVMax= 6.95D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.97D-08 CP: 9.98D-01 1.07D+00 4.85D-01 8.32D-01 6.64D-01 CP: 7.81D-01 6.35D-01 7.41D-01 8.18D-01 7.25D-01 E= -3496.05848144034 Delta-E= -0.000000000955 Rises=F Damp=F DIIS: error= 2.10D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.05848144034 IErMin=11 ErrMin= 2.10D-07 ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-10 BMatP= 8.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-05 0.495D-04 0.209D-05-0.719D-03-0.144D-02-0.474D-02 Coeff-Com: -0.469D-02 0.157D-01 0.108D+00 0.344D+00 0.544D+00 Coeff: 0.159D-05 0.495D-04 0.209D-05-0.719D-03-0.144D-02-0.474D-02 Coeff: -0.469D-02 0.157D-01 0.108D+00 0.344D+00 0.544D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=1.59D-08 MaxDP=2.11D-06 DE=-9.55D-10 OVMax= 3.14D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.02D-08 CP: 9.98D-01 1.07D+00 4.85D-01 8.32D-01 6.64D-01 CP: 7.81D-01 6.35D-01 7.46D-01 8.36D-01 7.90D-01 CP: 6.71D-01 E= -3496.05848144022 Delta-E= 0.000000000113 Rises=F Damp=F DIIS: error= 7.79D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -3496.05848144034 IErMin=12 ErrMin= 7.79D-08 ErrMax= 7.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-11 BMatP= 1.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-05 0.625D-04 0.246D-04-0.214D-03-0.595D-03-0.294D-02 Coeff-Com: -0.442D-02-0.152D-02 0.283D-01 0.148D+00 0.333D+00 0.500D+00 Coeff: -0.246D-05 0.625D-04 0.246D-04-0.214D-03-0.595D-03-0.294D-02 Coeff: -0.442D-02-0.152D-02 0.283D-01 0.148D+00 0.333D+00 0.500D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=5.85D-09 MaxDP=6.82D-07 DE= 1.13D-10 OVMax= 8.15D-07 SCF Done: E(RB3LYP) = -3496.05848144 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0075 KE= 3.470074873246D+03 PE=-2.612456117708D+04 EE= 1.018226776902D+04 Leave Link 502 at Thu Oct 23 03:37:25 2014, MaxMem= 1048576000 cpu: 2601.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 03:37:25 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 Thu Oct 23 03:37:26 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 03:38:44 2014, MaxMem= 1048576000 cpu: 629.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-4.89116984D+00 1.33355331D-03-1.40665501D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000824896 -0.001077871 0.003039287 2 6 -0.000284869 -0.000745069 -0.002062239 3 6 -0.001183953 0.003015808 0.000055914 4 6 0.000977894 -0.001583412 -0.000242440 5 6 -0.000033896 0.000864972 -0.002079946 6 1 0.000449864 -0.000557232 -0.000517524 7 1 0.000156330 0.000737235 -0.000130472 8 1 -0.000301760 -0.000612811 0.000990405 9 1 0.000240324 -0.000582916 0.001078873 10 8 0.000244440 0.001493191 -0.003060039 11 8 0.000812214 -0.002057371 0.003485188 12 8 0.001529229 -0.000685883 -0.000248426 13 1 0.001330533 -0.000238335 0.001211379 14 8 0.000523197 -0.001612015 -0.000304600 15 1 -0.001451913 0.001583591 0.000228711 16 6 0.001229157 -0.001493313 -0.003085351 17 8 0.000807135 -0.001533044 0.003424049 18 8 -0.001473777 0.004821801 0.001051255 19 6 0.000356353 -0.001209595 -0.000555235 20 1 0.000798280 -0.000336648 0.000192105 21 1 0.000037239 -0.000302044 -0.000346149 22 1 0.000394437 -0.000307875 -0.000082556 23 6 -0.001325289 0.002123864 -0.000454805 24 6 -0.001485223 -0.001443380 -0.004886874 25 6 0.001352174 -0.000273122 -0.001199396 26 6 0.000442282 0.000307182 0.001210817 27 6 0.000452453 0.001966712 0.002585205 28 1 -0.001015758 -0.000144303 -0.000294063 29 1 -0.001094881 0.000398905 0.000195274 30 1 -0.000263635 0.000746633 -0.001288754 31 1 0.000480596 -0.001690330 0.000261368 32 1 -0.000481055 0.001192937 0.000465130 33 8 0.002831362 -0.000231018 0.001765283 34 8 -0.000262827 0.000161758 0.001799816 35 8 -0.000790708 -0.000482777 -0.000095291 36 1 -0.000907245 0.000969331 0.001067367 37 8 0.000846817 -0.001182703 0.001082290 38 1 -0.000720733 0.001189445 -0.000839685 39 6 -0.000857456 0.000212740 0.001673285 40 8 0.000576241 0.001275315 -0.001982598 41 8 0.000943219 -0.001454378 -0.000484288 42 6 -0.002172057 -0.003659151 -0.002245181 43 6 0.001071247 0.003302345 0.000067046 44 6 0.000274398 0.001250559 -0.000455277 45 6 -0.000264546 -0.001456723 0.000554111 46 6 0.001949016 -0.000001486 0.001075355 47 1 -0.000721872 0.000297496 -0.000592494 48 1 0.000158725 -0.000983634 -0.000399051 49 1 -0.000185324 0.000656558 -0.000203572 50 1 -0.000514355 0.001391285 -0.000676149 51 1 0.000174733 -0.001179300 0.000659485 52 8 0.006099991 -0.002236845 -0.002806870 53 8 -0.000461582 -0.004278855 -0.003115711 54 8 0.000924946 -0.000450054 0.000314769 55 1 -0.001692504 -0.000116904 -0.000391185 56 8 0.002231045 -0.001547172 0.000905994 57 1 -0.001443291 0.001891489 -0.001065304 58 6 0.002818331 0.004628619 -0.000648406 59 8 -0.002712471 -0.000051725 -0.002125623 60 8 0.000875167 -0.002203348 0.005813810 61 6 -0.001538518 -0.000952268 0.001033723 62 1 -0.002702043 -0.000165965 0.001098874 63 1 -0.001318411 0.001328221 0.000489739 64 1 -0.002112018 0.002048534 0.001754668 65 6 0.000673220 0.000959180 0.000299923 66 6 -0.001267851 -0.000099711 -0.000032399 67 6 -0.000370369 0.000621067 0.000900368 68 6 0.000060025 -0.000146124 -0.000230768 69 6 -0.000935324 0.003040205 0.001235097 70 1 -0.000155287 -0.000219762 0.000668185 71 1 -0.000005167 0.000230744 -0.000255366 72 1 0.000015373 -0.000744809 0.000186388 73 1 -0.000332764 -0.001075176 -0.000811141 74 1 0.000245481 -0.000117842 -0.000054451 75 8 0.001002588 -0.000309484 0.001506050 76 8 0.001656348 -0.000806955 -0.000973503 77 1 -0.001205226 0.000195155 0.000028104 78 8 -0.000837576 -0.000331108 0.001754970 79 1 0.000438958 0.000559275 -0.001795162 80 8 0.002725473 0.002133817 0.000745595 81 1 0.000539773 -0.002407459 -0.000518067 82 6 -0.001247835 0.001770386 -0.001485525 83 8 -0.000251634 -0.001470491 -0.001428086 84 8 0.000723850 -0.000285013 0.000817492 85 6 0.000080071 0.000262145 0.000432067 86 1 -0.000020526 -0.000016571 0.000008931 87 1 -0.000032228 0.000093621 0.000027003 88 1 0.000072439 0.000035729 0.000083080 89 6 -0.000409761 0.000094816 0.000367136 90 1 0.000051138 0.000015490 -0.000090564 91 1 0.000100080 -0.000180062 -0.000144031 92 1 0.000346827 -0.000183145 0.000159854 93 19 -0.003450597 -0.000353564 -0.003066202 ------------------------------------------------------------------- Cartesian Forces: Max 0.006099991 RMS 0.001448342 Leave Link 716 at Thu Oct 23 03:38:44 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.029136723 RMS 0.003433563 Search for a local minimum. Step number 12 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .34336D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -2.31D-03 DEPred=-8.02D-03 R= 2.88D-01 Trust test= 2.88D-01 RLast= 3.52D-01 DXMaxT set to 1.78D-01 ITU= 0 -1 1 1 0 -1 0 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00297 0.00307 0.00343 0.00362 0.00404 Eigenvalues --- 0.00486 0.00537 0.00563 0.00597 0.00735 Eigenvalues --- 0.00779 0.00794 0.00851 0.00941 0.01086 Eigenvalues --- 0.01149 0.01199 0.01230 0.01308 0.01343 Eigenvalues --- 0.01413 0.01445 0.01488 0.01503 0.01504 Eigenvalues --- 0.01511 0.01516 0.01541 0.01545 0.01554 Eigenvalues --- 0.01584 0.01668 0.01701 0.01704 0.01708 Eigenvalues --- 0.01714 0.01722 0.01799 0.01821 0.02036 Eigenvalues --- 0.02178 0.02247 0.02261 0.02430 0.02771 Eigenvalues --- 0.02786 0.03007 0.03151 0.03215 0.03229 Eigenvalues --- 0.03602 0.03954 0.04219 0.04271 0.04310 Eigenvalues --- 0.04317 0.04440 0.04482 0.04514 0.04718 Eigenvalues --- 0.04783 0.04804 0.04865 0.04922 0.05009 Eigenvalues --- 0.05056 0.05114 0.05142 0.05292 0.05312 Eigenvalues --- 0.05410 0.05455 0.05594 0.05604 0.05632 Eigenvalues --- 0.05899 0.06205 0.06217 0.06339 0.06482 Eigenvalues --- 0.06541 0.06565 0.06678 0.06903 0.06918 Eigenvalues --- 0.06978 0.07021 0.07100 0.07143 0.07201 Eigenvalues --- 0.07293 0.07518 0.07614 0.07738 0.07877 Eigenvalues --- 0.08339 0.09108 0.09342 0.09477 0.09705 Eigenvalues --- 0.10117 0.10281 0.10309 0.10356 0.10368 Eigenvalues --- 0.10420 0.10756 0.10781 0.10799 0.10942 Eigenvalues --- 0.11221 0.11242 0.11914 0.11950 0.13280 Eigenvalues --- 0.14108 0.14667 0.15070 0.15344 0.15815 Eigenvalues --- 0.15960 0.15987 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 --- 0.16001 0.16005 0.16015 0.16037 0.16076 Eigenvalues --- 0.16163 0.16573 0.16670 0.17159 0.17274 Eigenvalues --- 0.17697 0.17933 0.18365 0.18655 0.18817 Eigenvalues --- 0.19131 0.19478 0.19757 0.19934 0.20052 Eigenvalues --- 0.20089 0.20416 0.20590 0.21241 0.22281 Eigenvalues --- 0.23252 0.23460 0.23900 0.24313 0.24592 Eigenvalues --- 0.24761 0.24857 0.24939 0.24982 0.24995 Eigenvalues --- 0.24996 0.24998 0.24999 0.25027 0.25177 Eigenvalues --- 0.25382 0.25463 0.25710 0.25882 0.26098 Eigenvalues --- 0.26184 0.26337 0.26382 0.26581 0.26682 Eigenvalues --- 0.27045 0.27195 0.27673 0.28578 0.28891 Eigenvalues --- 0.29407 0.29736 0.30881 0.31341 0.31458 Eigenvalues --- 0.31485 0.31560 0.31572 0.31586 0.31660 Eigenvalues --- 0.31722 0.31769 0.31821 0.31892 0.31906 Eigenvalues --- 0.31927 0.31971 0.32003 0.32021 0.32057 Eigenvalues --- 0.32126 0.33422 0.33681 0.33758 0.34031 Eigenvalues --- 0.34083 0.34162 0.34177 0.34208 0.34226 Eigenvalues --- 0.34230 0.34290 0.34362 0.34447 0.34473 Eigenvalues --- 0.35348 0.39770 0.39978 0.40288 0.40740 Eigenvalues --- 0.41025 0.41242 0.41391 0.41592 0.41739 Eigenvalues --- 0.42429 0.42948 0.43255 0.43358 0.43492 Eigenvalues --- 0.43659 0.43801 0.43988 0.44988 0.45092 Eigenvalues --- 0.45589 0.45731 0.45836 0.45864 0.45946 Eigenvalues --- 0.46407 0.47579 0.49051 0.52087 0.52995 Eigenvalues --- 0.53390 0.54862 0.55761 0.56658 0.57662 Eigenvalues --- 0.57677 0.57739 0.57827 0.58010 0.58141 Eigenvalues --- 0.58205 0.63329 0.80942 0.96182 0.96805 Eigenvalues --- 1.00763 1.68537 3.05761 RFO step: Lambda=-1.46926923D-02 EMin= 2.97021201D-03 Quartic linear search produced a step of -0.43754. Maximum step size ( 0.178) exceeded in Quadratic search. -- Step size scaled by 0.931 Iteration 1 RMS(Cart)= 0.23760387 RMS(Int)= 0.00588850 Iteration 2 RMS(Cart)= 0.02475109 RMS(Int)= 0.00014515 Iteration 3 RMS(Cart)= 0.00021772 RMS(Int)= 0.00013485 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013485 ITry= 1 IFail=0 DXMaxC= 1.24D+00 DCOld= 1.00D+10 DXMaxT= 1.78D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53379 0.00052 0.00018 0.00264 0.00284 2.53663 R2 2.59512 0.00120 0.00201 -0.00620 -0.00420 2.59092 R3 2.86123 0.00155 0.00222 -0.00232 -0.00010 2.86112 R4 2.88337 -0.00227 -0.00489 0.01037 0.00547 2.88884 R5 2.06278 0.00098 0.00589 -0.01093 -0.00504 2.05774 R6 2.71624 0.00030 -0.00184 -0.00281 -0.00467 2.71157 R7 2.66140 -0.00326 -0.00323 0.00220 -0.00103 2.66038 R8 2.92673 -0.00073 0.00170 -0.00678 -0.00508 2.92165 R9 2.07093 0.00051 0.00176 -0.00202 -0.00026 2.07067 R10 2.71223 -0.00114 0.00074 -0.00597 -0.00523 2.70700 R11 2.84268 0.00013 0.00014 0.00326 0.00342 2.84610 R12 2.07208 0.00024 0.00135 -0.00190 -0.00055 2.07153 R13 2.68985 0.00025 -0.00245 0.00567 0.00322 2.69308 R14 2.04653 0.00074 0.00103 -0.00027 0.00076 2.04729 R15 2.74245 -0.00256 -0.00043 -0.00749 -0.00792 2.73453 R16 1.83528 -0.00171 -0.00144 -0.00037 -0.00181 1.83347 R17 1.83715 -0.00162 -0.00139 -0.00033 -0.00173 1.83542 R18 2.54459 -0.00292 -0.00149 -0.00011 -0.00160 2.54299 R19 2.28478 -0.00326 0.00041 -0.00562 -0.00521 2.27957 R20 2.71862 -0.00227 -0.00082 -0.00564 -0.00646 2.71217 R21 2.06099 -0.00009 -0.00028 0.00080 0.00052 2.06151 R22 2.06533 0.00035 0.00005 0.00089 0.00094 2.06626 R23 2.06774 -0.00027 0.00012 -0.00074 -0.00063 2.06711 R24 2.92872 0.00151 0.00244 0.00000 0.00239 2.93110 R25 2.06588 0.00035 0.00127 -0.00077 0.00050 2.06638 R26 2.66909 -0.00023 -0.00227 0.01059 0.00829 2.67737 R27 2.90387 -0.00031 0.00109 -0.00402 -0.00293 2.90094 R28 2.92112 0.00064 0.00129 0.00005 0.00138 2.92250 R29 2.06080 0.00134 0.00252 -0.00231 0.00021 2.06101 R30 2.72784 -0.00354 0.00134 -0.00974 -0.00838 2.71947 R31 2.61771 -0.00349 -0.00237 0.00334 0.00098 2.61868 R32 2.93287 -0.00410 -0.00092 -0.00604 -0.00694 2.92593 R33 2.06655 0.00058 0.00135 -0.00092 0.00043 2.06698 R34 2.67824 -0.00137 -0.00029 -0.00273 -0.00302 2.67522 R35 2.89155 -0.00421 -0.00487 0.00069 -0.00419 2.88736 R36 2.08298 0.00010 0.00158 -0.00296 -0.00138 2.08160 R37 2.67916 0.00012 -0.00041 0.00118 0.00077 2.67994 R38 2.06766 0.00044 0.00148 -0.00169 -0.00021 2.06745 R39 2.73848 -0.00055 -0.00032 -0.00123 -0.00155 2.73692 R40 1.83847 -0.00159 -0.00145 -0.00028 -0.00173 1.83674 R41 1.84079 -0.00156 -0.00152 -0.00036 -0.00188 1.83890 R42 2.52109 0.00010 0.00093 0.00012 0.00105 2.52214 R43 2.29987 -0.00120 0.00016 -0.00232 -0.00215 2.29771 R44 2.73191 -0.00036 0.00036 -0.00416 -0.00380 2.72811 R45 2.92601 -0.00523 0.00101 0.00271 0.00384 2.92985 R46 2.07948 0.00020 0.00130 -0.00133 -0.00003 2.07944 R47 2.66646 0.00614 -0.00005 0.00920 0.00919 2.67565 R48 2.89076 0.01178 0.00105 0.02460 0.02566 2.91641 R49 2.89408 -0.00067 0.00061 -0.00187 -0.00130 2.89278 R50 2.06244 0.00113 0.00150 0.00069 0.00219 2.06463 R51 2.73461 0.00484 -0.00057 0.00128 0.00068 2.73529 R52 2.65040 -0.00043 0.00056 -0.00551 -0.00495 2.64545 R53 2.92968 -0.00219 0.00181 -0.01623 -0.01453 2.91516 R54 2.07083 0.00094 0.00250 -0.00304 -0.00054 2.07029 R55 2.69051 -0.00083 0.00038 -0.00368 -0.00330 2.68721 R56 2.91310 -0.00086 0.00005 0.00029 0.00034 2.91344 R57 2.06559 0.00059 0.00182 -0.00184 -0.00002 2.06557 R58 2.66248 -0.00030 -0.00146 0.00336 0.00189 2.66437 R59 2.05740 0.00127 0.00258 -0.00197 0.00060 2.05800 R60 2.72457 0.00010 0.00083 -0.00462 -0.00379 2.72078 R61 1.84076 -0.00158 -0.00135 -0.00094 -0.00229 1.83846 R62 1.83731 -0.00168 -0.00120 -0.00112 -0.00232 1.83499 R63 2.49866 0.00381 0.00064 0.00089 0.00154 2.50020 R64 2.32671 -0.00462 0.00200 -0.01147 -0.00880 2.31791 R65 6.56524 0.00360 0.01314 0.04482 0.05705 6.62229 R66 2.76162 -0.00255 0.00006 -0.00770 -0.00764 2.75398 R67 4.82160 0.00046 0.01014 -0.04209 -0.03101 4.79059 R68 2.06063 -0.00211 -0.00075 -0.00127 -0.00202 2.05861 R69 2.05547 0.00117 0.00020 0.00246 0.00266 2.05812 R70 2.05175 -0.00292 -0.00010 -0.00460 -0.00470 2.04705 R71 2.89137 -0.00029 0.00100 -0.00213 -0.00114 2.89023 R72 2.08031 0.00065 0.00149 -0.00106 0.00043 2.08074 R73 2.69385 -0.00020 0.00027 -0.00144 -0.00116 2.69269 R74 2.88315 0.00101 0.00200 -0.00147 0.00053 2.88367 R75 2.90479 0.00055 0.00134 0.00076 0.00211 2.90689 R76 2.06792 0.00015 0.00140 -0.00227 -0.00088 2.06704 R77 2.68462 -0.00128 -0.00193 0.00247 0.00055 2.68517 R78 2.67054 -0.00040 -0.00095 -0.00023 -0.00118 2.66936 R79 2.91850 -0.00028 0.00222 -0.00550 -0.00329 2.91521 R80 2.06831 0.00034 0.00156 -0.00204 -0.00048 2.06784 R81 2.66299 0.00002 -0.00096 0.00216 0.00120 2.66419 R82 2.91093 0.00072 0.00244 -0.00357 -0.00114 2.90979 R83 2.06879 0.00056 0.00131 -0.00069 0.00062 2.06942 R84 2.67253 -0.00278 -0.00158 0.00043 -0.00115 2.67138 R85 2.06666 0.00075 0.00184 -0.00149 0.00035 2.06701 R86 1.83645 -0.00117 -0.00147 0.00028 -0.00120 1.83525 R87 1.84039 -0.00161 -0.00144 -0.00059 -0.00203 1.83836 R88 1.83966 -0.00082 -0.00141 0.00145 0.00003 1.83969 R89 2.51920 0.00050 0.00005 0.00185 0.00189 2.52109 R90 2.30004 -0.00092 0.00021 -0.00139 -0.00118 2.29885 R91 2.72874 -0.00066 0.00021 -0.00350 -0.00329 2.72545 R92 2.06474 0.00003 -0.00004 0.00028 0.00024 2.06498 R93 2.06449 0.00003 -0.00001 0.00021 0.00020 2.06469 R94 2.05825 0.00005 -0.00016 0.00071 0.00055 2.05880 R95 2.06242 0.00009 0.00027 -0.00015 0.00013 2.06255 R96 2.05761 0.00010 -0.00013 0.00082 0.00069 2.05830 R97 2.06705 -0.00015 0.00005 -0.00028 -0.00023 2.06681 A1 2.16489 -0.00114 0.00029 -0.00395 -0.00372 2.16117 A2 2.21774 0.00044 -0.00259 0.00950 0.00695 2.22469 A3 1.89629 0.00071 0.00157 -0.00557 -0.00395 1.89234 A4 1.92331 0.00242 0.00061 0.00396 0.00454 1.92785 A5 1.92685 0.00024 0.00028 0.00022 0.00048 1.92733 A6 1.96971 -0.00093 -0.00771 0.03792 0.03019 1.99990 A7 1.90066 -0.00173 -0.00218 -0.00229 -0.00452 1.89615 A8 1.93712 -0.00075 0.00164 -0.01004 -0.00874 1.92838 A9 1.80204 0.00054 0.00781 -0.03288 -0.02505 1.77699 A10 1.89661 0.00018 0.00030 -0.00638 -0.00615 1.89046 A11 1.90404 0.00058 0.00036 -0.00054 -0.00013 1.90390 A12 1.88136 -0.00269 -0.00450 0.01015 0.00559 1.88695 A13 1.89651 -0.00073 -0.00069 0.00738 0.00672 1.90322 A14 1.94477 0.00200 0.00638 -0.01666 -0.01025 1.93452 A15 1.93975 0.00064 -0.00192 0.00594 0.00403 1.94378 A16 1.91681 0.00031 0.00029 -0.00069 -0.00040 1.91640 A17 1.88388 0.00015 0.00113 -0.00504 -0.00391 1.87997 A18 1.93409 -0.00020 -0.00162 0.00583 0.00421 1.93831 A19 1.91779 -0.00014 0.00167 -0.00230 -0.00060 1.91719 A20 1.97887 -0.00013 -0.00037 0.00140 0.00099 1.97986 A21 1.82844 0.00000 -0.00103 0.00039 -0.00064 1.82781 A22 2.11932 0.00039 -0.00082 0.00551 0.00464 2.12396 A23 2.09123 -0.00008 -0.00123 0.00194 0.00073 2.09196 A24 2.07262 -0.00031 0.00205 -0.00742 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-0.00178 0.00162 0.00085 0.00244 1.52451 D90 -2.66960 -0.00058 0.00622 0.00911 0.01533 -2.65427 D91 1.56980 -0.00255 0.00425 -0.00510 -0.00080 1.56900 D92 -2.69128 -0.00130 0.00106 -0.00102 -0.00001 -2.69129 D93 -0.59976 -0.00010 0.00565 0.00725 0.01288 -0.58689 D94 -2.71261 -0.00298 0.00243 -0.00273 -0.00023 -2.71284 D95 -0.69050 -0.00173 -0.00076 0.00135 0.00055 -0.68995 D96 1.40102 -0.00053 0.00384 0.00962 0.01344 1.41446 D97 -0.81744 0.00009 -0.00070 0.00617 0.00553 -0.81191 D98 1.34918 0.00121 0.00125 0.00133 0.00252 1.35170 D99 -2.89029 -0.00097 0.00013 -0.00043 -0.00031 -2.89060 D100 -0.97399 0.00097 0.00183 0.04942 0.05119 -0.92280 D101 1.07484 0.00254 0.00537 0.03066 0.03599 1.11083 D102 -3.12237 0.00229 0.00571 0.03724 0.04290 -3.07947 D103 -3.00144 -0.00036 0.00413 0.04158 0.04570 -2.95574 D104 -0.95261 0.00121 0.00766 0.02282 0.03050 -0.92211 D105 1.13337 0.00096 0.00800 0.02940 0.03741 1.17078 D106 1.22228 -0.00134 0.00130 0.03544 0.03672 1.25899 D107 -3.01208 0.00023 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3.00114 0.00214 0.00248 0.00724 0.00957 3.01070 D126 -1.26857 -0.00872 -0.00412 -0.07546 -0.07944 -1.34802 D127 2.97148 -0.01024 -0.00298 -0.05799 -0.06082 2.91066 D128 0.83771 -0.00980 -0.00215 -0.05343 -0.05547 0.78224 D129 0.59857 -0.00093 0.00262 -0.01185 -0.00914 0.58942 D130 -1.48190 -0.00311 0.00132 0.00946 0.01085 -1.47106 D131 2.73521 -0.01205 -0.00090 0.02684 0.02616 2.76137 D132 2.21659 0.00064 0.00628 0.02479 0.03126 2.24785 D133 -0.92460 0.00255 0.02123 0.04236 0.06418 -0.86042 D134 -0.29694 -0.00182 0.02228 -0.04335 -0.02110 -0.31804 D135 -2.04572 -0.00395 -0.00074 0.00843 0.00781 -2.03790 D136 1.09627 -0.00203 0.01421 0.02600 0.04074 1.13701 D137 1.72394 -0.00640 0.01526 -0.05971 -0.04454 1.67940 D138 0.06192 0.00187 0.00512 -0.00357 0.00105 0.06297 D139 -3.07928 0.00379 0.02007 0.01400 0.03398 -3.04530 D140 -2.45161 -0.00058 0.02112 -0.07171 -0.05130 -2.50291 D141 1.15014 0.00027 0.00006 0.00027 0.00032 1.15046 D142 -0.94401 0.00082 0.00023 0.00700 0.00727 -0.93675 D143 -3.06455 0.00058 0.00213 -0.00009 0.00206 -3.06249 D144 -0.96704 0.00191 0.00199 -0.00864 -0.00672 -0.97376 D145 -3.06119 0.00247 0.00216 -0.00192 0.00022 -3.06097 D146 1.10146 0.00222 0.00406 -0.00901 -0.00499 1.09647 D147 -3.00466 -0.00365 -0.00610 -0.00822 -0.01435 -3.01901 D148 1.18437 -0.00310 -0.00593 -0.00149 -0.00741 1.17696 D149 -0.93616 -0.00334 -0.00403 -0.00858 -0.01261 -0.94878 D150 0.43862 -0.00244 -0.00366 0.00730 0.00363 0.44224 D151 -1.70996 -0.00181 0.00059 -0.00697 -0.00640 -1.71636 D152 2.48812 -0.00425 -0.00114 0.00124 0.00011 2.48823 D153 -2.50902 0.00289 0.00628 0.00034 0.00657 -2.50245 D154 -0.37501 -0.00152 -0.00109 0.00067 -0.00038 -0.37539 D155 1.68031 -0.00068 0.00224 -0.00509 -0.00284 1.67747 D156 0.39371 0.00107 0.00147 0.00106 0.00257 0.39628 D157 2.43836 0.00029 0.00178 0.00383 0.00568 2.44404 D158 -1.82031 0.00023 0.00247 0.00179 0.00431 -1.81600 D159 2.48182 0.00051 0.00176 -0.00579 -0.00403 2.47780 D160 -1.75671 -0.00026 0.00208 -0.00301 -0.00092 -1.75763 D161 0.26780 -0.00033 0.00277 -0.00505 -0.00229 0.26551 D162 -1.70387 0.00068 -0.00095 0.00222 0.00129 -1.70259 D163 0.34078 -0.00009 -0.00063 0.00500 0.00439 0.34517 D164 2.36529 -0.00016 0.00006 0.00295 0.00302 2.36832 D165 0.94163 -0.00060 -0.00409 -0.00379 -0.00783 0.93380 D166 3.07778 -0.00012 -0.00272 -0.00516 -0.00793 3.06985 D167 -1.14125 -0.00041 -0.00403 -0.00416 -0.00820 -1.14945 D168 -1.46536 0.00034 -0.00424 0.01525 0.01112 -1.45423 D169 0.58875 -0.00067 -0.00377 0.00293 -0.00067 0.58808 D170 2.73101 -0.00232 -0.00248 -0.00212 -0.00451 2.72651 D171 2.80137 0.00134 -0.00336 0.00842 0.00510 2.80647 D172 -1.42770 0.00033 -0.00288 -0.00390 -0.00670 -1.43440 D173 0.71456 -0.00132 -0.00159 -0.00895 -0.01053 0.70403 D174 0.77659 0.00105 -0.00436 0.00821 0.00387 0.78046 D175 2.83070 0.00004 -0.00389 -0.00411 -0.00793 2.82277 D176 -1.31023 -0.00161 -0.00260 -0.00916 -0.01176 -1.32199 D177 1.25770 0.00122 -0.00261 0.01686 0.01421 1.27191 D178 -0.95745 0.00124 -0.00284 0.02334 0.02052 -0.93693 D179 -3.00558 0.00097 -0.00347 0.02095 0.01751 -2.98807 D180 2.04627 -0.00345 -0.00422 -0.05258 -0.05676 1.98952 D181 -2.14641 -0.00452 -0.00528 -0.05447 -0.05976 -2.20617 D182 -0.08897 -0.00150 -0.00489 -0.03523 -0.04014 -0.12911 D183 0.13309 0.00331 0.01604 -0.01311 0.00267 0.13576 D184 -3.00891 0.00136 0.00081 -0.03103 -0.03016 -3.03907 D185 2.84928 -0.00389 0.00355 0.02757 0.03133 2.88062 D186 1.13274 0.00157 0.00674 -0.00395 0.00283 1.13557 D187 -3.08453 -0.00113 0.00591 -0.01542 -0.00951 -3.09404 D188 -0.99188 -0.00189 0.00574 -0.02221 -0.01651 -1.00840 D189 -3.12706 0.00171 -0.00387 0.00256 -0.00133 -3.12839 D190 1.10727 -0.00011 -0.00533 0.00018 -0.00517 1.10210 D191 -1.00114 -0.00065 -0.00569 -0.00926 -0.01493 -1.01608 D192 1.06639 0.00146 -0.00187 -0.00082 -0.00270 1.06369 D193 -0.98246 -0.00036 -0.00334 -0.00321 -0.00654 -0.98900 D194 -3.09087 -0.00091 -0.00369 -0.01264 -0.01631 -3.10717 D195 -1.07285 0.00151 -0.00211 -0.00027 -0.00240 -1.07524 D196 -3.12170 -0.00031 -0.00357 -0.00266 -0.00624 -3.12794 D197 1.05307 -0.00085 -0.00393 -0.01209 -0.01600 1.03707 D198 1.05344 0.00111 0.00519 -0.00248 0.00271 1.05614 D199 -1.01756 0.00020 0.00716 -0.00655 0.00061 -1.01695 D200 -3.04166 -0.00128 0.00815 -0.01733 -0.00919 -3.05085 D201 2.92671 0.00037 0.00244 -0.00099 0.00143 2.92814 D202 -0.25415 -0.00012 -0.00622 -0.01934 -0.02555 -0.27971 D203 -1.29240 -0.00014 0.00352 -0.00523 -0.00174 -1.29414 D204 1.80993 -0.00063 -0.00514 -0.02359 -0.02873 1.78119 D205 0.76271 0.00026 0.00183 0.00269 0.00452 0.76724 D206 -2.41815 -0.00022 -0.00683 -0.01567 -0.02246 -2.44061 D207 2.97646 -0.00002 0.00325 -0.00599 -0.00274 2.97372 D208 0.91674 0.00004 0.00370 -0.00527 -0.00157 0.91517 D209 -1.09836 -0.00014 0.00337 -0.00599 -0.00262 -1.10098 D210 0.95017 -0.00021 0.00219 -0.00514 -0.00294 0.94722 D211 -1.10955 -0.00015 0.00264 -0.00441 -0.00178 -1.11132 D212 -3.12465 -0.00033 0.00231 -0.00513 -0.00282 -3.12747 D213 -1.19867 0.00035 0.00347 -0.00209 0.00139 -1.19728 D214 3.02480 0.00041 0.00391 -0.00136 0.00255 3.02735 D215 1.00970 0.00024 0.00359 -0.00208 0.00151 1.01120 D216 -1.03944 0.00003 -0.00426 0.00746 0.00320 -1.03624 D217 -3.12645 -0.00014 -0.00404 0.00426 0.00022 -3.12623 D218 1.04343 0.00074 -0.00298 0.00715 0.00416 1.04758 D219 -2.88795 -0.00028 -0.00183 -0.00370 -0.00553 -2.89348 D220 -0.78972 0.00026 -0.00167 0.00188 0.00021 -0.78952 D221 1.25569 -0.00059 -0.00174 -0.00405 -0.00579 1.24990 D222 -0.89643 0.00017 -0.00055 0.00056 0.00002 -0.89641 D223 1.18856 0.00011 -0.00024 -0.00193 -0.00217 1.18639 D224 -3.04716 -0.00004 0.00018 -0.00053 -0.00035 -3.04752 D225 1.15300 0.00018 -0.00159 0.00207 0.00048 1.15348 D226 -3.04521 0.00012 -0.00128 -0.00042 -0.00170 -3.04691 D227 -0.99774 -0.00003 -0.00086 0.00098 0.00011 -0.99763 D228 -3.07794 0.00012 -0.00017 -0.00122 -0.00139 -3.07933 D229 -0.99296 0.00006 0.00014 -0.00371 -0.00358 -0.99653 D230 1.05451 -0.00010 0.00056 -0.00231 -0.00176 1.05275 D231 -0.99153 0.00072 0.00183 0.00782 0.00965 -0.98188 D232 1.18393 0.00047 0.00078 0.00969 0.01047 1.19440 D233 -3.02257 0.00045 0.00213 0.00573 0.00786 -3.01471 D234 -1.17987 0.00116 0.00083 0.01030 0.01116 -1.16871 D235 0.91626 -0.00030 0.00115 0.00277 0.00391 0.92018 D236 3.03971 -0.00053 0.00235 -0.00083 0.00148 3.04119 D237 3.02184 0.00101 0.00231 0.00886 0.01121 3.03304 D238 -1.16521 -0.00044 0.00263 0.00134 0.00396 -1.16125 D239 0.95824 -0.00067 0.00383 -0.00227 0.00152 0.95976 D240 1.00394 0.00009 0.00107 0.00250 0.00360 1.00754 D241 3.10008 -0.00136 0.00139 -0.00503 -0.00365 3.09643 D242 -1.05966 -0.00159 0.00259 -0.00864 -0.00608 -1.06574 D243 1.12165 0.00127 -0.00526 0.02052 0.01526 1.13691 D244 -1.03032 0.00093 -0.00475 0.02234 0.01761 -1.01270 D245 -3.08411 0.00073 -0.00629 0.02129 0.01498 -3.06913 D246 3.12301 -0.00026 -0.00432 -0.00950 -0.01386 3.10916 D247 0.02104 0.00023 0.00423 0.00920 0.01347 0.03451 D248 -1.06093 0.00001 -0.00019 0.00057 0.00038 -1.06055 D249 1.04933 0.00002 0.00046 -0.00040 0.00007 1.04940 D250 3.13447 0.00000 0.00011 0.00007 0.00018 3.13465 Item Value Threshold Converged? Maximum Force 0.029137 0.000450 NO RMS Force 0.003434 0.000300 NO Maximum Displacement 1.240530 0.001800 NO RMS Displacement 0.257531 0.001200 NO Predicted change in Energy=-7.998616D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:38:45 2014, MaxMem= 1048576000 cpu: 3.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.534873 0.560068 1.952777 2 6 0 -4.562415 -0.685175 -0.089320 3 6 0 -5.944989 -0.088672 -0.353184 4 6 0 -6.732860 -0.081241 0.977058 5 6 0 -5.868393 0.472674 2.078960 6 1 0 -6.473844 -0.717077 -1.078502 7 1 0 -7.614022 0.556124 0.839266 8 1 0 -6.346747 0.805509 2.992255 9 1 0 -4.653141 -1.693844 0.310777 10 8 0 -3.841625 0.119676 0.854935 11 8 0 -3.696972 -0.671477 -1.199615 12 8 0 -5.768062 1.243893 -0.848132 13 1 0 -6.625190 1.557583 -1.177183 14 8 0 -7.261551 -1.372675 1.266255 15 1 0 -6.586609 -1.890752 1.734659 16 6 0 -3.537654 1.004039 3.001950 17 8 0 -3.698351 2.178722 3.638485 18 8 0 -2.584029 0.310880 3.257464 19 6 0 -4.809194 3.066956 3.446350 20 1 0 -4.453193 4.046909 3.767335 21 1 0 -5.127182 3.104537 2.400865 22 1 0 -5.649672 2.766045 4.078487 23 6 0 -2.501320 -1.563114 -3.074428 24 6 0 -0.802031 -0.785225 -1.535747 25 6 0 -1.089199 -1.862046 -0.463497 26 6 0 -2.305537 -2.715700 -0.898403 27 6 0 -3.273592 -1.927769 -1.779650 28 1 0 -2.521155 -2.431221 -3.739034 29 1 0 -1.330604 -1.359167 0.477368 30 1 0 -1.917926 -3.533603 -1.526233 31 1 0 -4.155207 -2.527887 -2.023693 32 1 0 -1.408045 0.101437 -1.345816 33 8 0 -1.130671 -1.288982 -2.843102 34 8 0 0.550446 -0.483475 -1.528885 35 8 0 0.008478 -2.703950 -0.162801 36 1 0 0.409837 -3.000367 -0.996924 37 8 0 -3.006716 -3.250629 0.212172 38 1 0 -2.365683 -3.742234 0.754698 39 6 0 -3.208062 -0.403350 -3.789988 40 8 0 -4.274483 -0.854163 -4.453932 41 8 0 -2.846835 0.757340 -3.763110 42 6 0 1.333013 1.762281 -1.019260 43 6 0 3.158393 0.209896 -0.532336 44 6 0 3.516118 0.426518 -2.004899 45 6 0 2.281125 0.413788 -2.929211 46 6 0 0.997482 0.749209 -2.143928 47 1 0 1.837321 2.618094 -1.492678 48 1 0 4.183731 -0.386708 -2.310171 49 1 0 2.449283 1.204655 -3.664749 50 1 0 0.237431 1.144866 -2.816089 51 1 0 2.756635 -0.790907 -0.357243 52 8 0 2.190438 1.175570 -0.057310 53 8 0 4.329802 0.404168 0.209159 54 8 0 4.129482 1.699811 -2.161807 55 1 0 4.868722 1.730816 -1.530109 56 8 0 2.136403 -0.777548 -3.669252 57 1 0 1.847175 -1.468826 -3.051685 58 6 0 0.021927 2.348842 -0.454660 59 8 0 -0.357717 2.425034 0.810457 60 8 0 -0.782578 2.767551 -1.280471 61 6 0 0.387644 2.129670 2.027442 62 1 0 1.213957 2.831903 2.131381 63 1 0 -0.344737 2.288571 2.817718 64 1 0 0.752392 1.109686 2.033077 65 6 0 5.775470 -1.327819 1.128117 66 6 0 7.285733 0.277809 2.010113 67 6 0 6.158261 1.273328 2.332604 68 6 0 4.828617 0.521092 2.547080 69 6 0 4.562728 -0.425824 1.362335 70 1 0 5.906738 -1.951275 2.026139 71 1 0 6.044651 1.934855 1.468391 72 1 0 4.900609 -0.069864 3.466214 73 1 0 3.674704 -1.032261 1.562522 74 1 0 8.187890 0.807579 1.690860 75 8 0 6.954589 -0.558143 0.909849 76 8 0 7.513609 -0.459374 3.193314 77 1 0 8.356188 -0.934303 3.105680 78 8 0 6.514852 2.104184 3.414334 79 1 0 6.732910 1.519024 4.160265 80 8 0 3.732350 1.395298 2.726875 81 1 0 3.626809 1.873075 1.885245 82 6 0 5.581324 -2.279601 -0.048751 83 8 0 6.725646 -2.866921 -0.402890 84 8 0 4.498694 -2.522361 -0.547601 85 6 0 6.635054 -3.818509 -1.482863 86 1 0 5.965784 -4.638590 -1.211519 87 1 0 6.261914 -3.331121 -2.386727 88 1 0 7.650147 -4.183686 -1.635093 89 6 0 -5.058317 0.131129 -5.160289 90 1 0 -4.422100 0.714920 -5.827889 91 1 0 -5.797987 -0.433539 -5.726334 92 1 0 -5.550433 0.795118 -4.443949 93 19 0 -3.288561 2.539616 -1.588172 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0835183 0.0297471 0.0264565 Leave Link 202 at Thu Oct 23 03:38:45 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8984.1383967707 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 03:38:45 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.07D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 730 739 746 760 767 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 03:38:48 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 03:38:48 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= 0.014332 0.009065 -0.057312 Rot= 0.999998 0.000570 0.001639 -0.000343 Ang= 0.20 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.85977400738 Leave Link 401 at Thu Oct 23 03:39:07 2014, MaxMem= 1048576000 cpu: 149.9 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.90456669160 DIIS: error= 4.96D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.90456669160 IErMin= 1 ErrMin= 4.96D-03 ErrMax= 4.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-02 BMatP= 8.75D-02 IDIUse=3 WtCom= 9.50D-01 WtEn= 4.96D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.924 Goal= None Shift= 0.000 GapD= 0.924 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.62D-04 MaxDP=3.82D-02 OVMax= 5.60D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.62D-04 CP: 9.98D-01 E= -3496.05283542951 Delta-E= -0.148268737910 Rises=F Damp=F DIIS: error= 1.33D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.05283542951 IErMin= 2 ErrMin= 1.33D-03 ErrMax= 1.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-03 BMatP= 8.75D-02 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 Coeff-Com: 0.652D-03 0.999D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.643D-03 0.999D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.93D-04 MaxDP=2.62D-02 DE=-1.48D-01 OVMax= 3.56D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.93D-04 CP: 9.98D-01 1.00D+00 E= -3496.04649440685 Delta-E= 0.006341022659 Rises=F Damp=F DIIS: error= 2.45D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.05283542951 IErMin= 2 ErrMin= 1.33D-03 ErrMax= 2.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-02 BMatP= 4.26D-03 IDIUse=3 WtCom= 1.68D-01 WtEn= 8.32D-01 Coeff-Com: -0.458D-01 0.675D+00 0.371D+00 Coeff-En: 0.000D+00 0.700D+00 0.300D+00 Coeff: -0.770D-02 0.696D+00 0.312D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=1.09D-04 MaxDP=1.58D-02 DE= 6.34D-03 OVMax= 2.94D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.08D-05 CP: 9.98D-01 1.04D+00 4.71D-01 E= -3496.05694697524 Delta-E= -0.010452568391 Rises=F Damp=F DIIS: error= 2.22D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.05694697524 IErMin= 4 ErrMin= 2.22D-04 ErrMax= 2.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 4.26D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03 Coeff-Com: -0.222D-01 0.267D+00 0.976D-01 0.658D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.221D-01 0.266D+00 0.974D-01 0.659D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=1.99D-05 MaxDP=1.58D-03 DE=-1.05D-02 OVMax= 1.92D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.47D-05 CP: 9.98D-01 1.06D+00 4.20D-01 7.83D-01 E= -3496.05705692476 Delta-E= -0.000109949522 Rises=F Damp=F DIIS: error= 1.36D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.05705692476 IErMin= 5 ErrMin= 1.36D-04 ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-05 BMatP= 1.68D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 Coeff-Com: -0.646D-02 0.628D-01 0.337D-02 0.403D+00 0.537D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.132D+00 0.868D+00 Coeff: -0.645D-02 0.627D-01 0.337D-02 0.403D+00 0.537D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=6.93D-06 MaxDP=8.88D-04 DE=-1.10D-04 OVMax= 1.18D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.47D-06 CP: 9.98D-01 1.06D+00 4.19D-01 8.76D-01 7.00D-01 E= -3496.05708898286 Delta-E= -0.000032058097 Rises=F Damp=F DIIS: error= 3.41D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.05708898286 IErMin= 6 ErrMin= 3.41D-05 ErrMax= 3.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-06 BMatP= 4.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-02 0.754D-02-0.811D-02 0.157D+00 0.293D+00 0.551D+00 Coeff: -0.132D-02 0.754D-02-0.811D-02 0.157D+00 0.293D+00 0.551D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=2.41D-06 MaxDP=1.94D-04 DE=-3.21D-05 OVMax= 4.01D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.63D-06 CP: 9.98D-01 1.06D+00 4.21D-01 8.94D-01 7.22D-01 CP: 6.38D-01 E= -3496.05709124727 Delta-E= -0.000002264414 Rises=F Damp=F DIIS: error= 1.78D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.05709124727 IErMin= 7 ErrMin= 1.78D-05 ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-07 BMatP= 3.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.448D-04-0.399D-02-0.524D-02 0.399D-01 0.101D+00 0.328D+00 Coeff-Com: 0.541D+00 Coeff: 0.448D-04-0.399D-02-0.524D-02 0.399D-01 0.101D+00 0.328D+00 Coeff: 0.541D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=9.49D-07 MaxDP=1.35D-04 DE=-2.26D-06 OVMax= 3.15D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.99D-07 CP: 9.98D-01 1.06D+00 4.22D-01 8.96D-01 7.35D-01 CP: 6.93D-01 6.10D-01 E= -3496.05709160695 Delta-E= -0.000000359680 Rises=F Damp=F DIIS: error= 9.68D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.05709160695 IErMin= 8 ErrMin= 9.68D-06 ErrMax= 9.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-08 BMatP= 4.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-03-0.385D-02-0.258D-02 0.656D-02 0.295D-01 0.146D+00 Coeff-Com: 0.350D+00 0.474D+00 Coeff: 0.211D-03-0.385D-02-0.258D-02 0.656D-02 0.295D-01 0.146D+00 Coeff: 0.350D+00 0.474D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=3.66D-07 MaxDP=5.29D-05 DE=-3.60D-07 OVMax= 1.10D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.08D-07 CP: 9.98D-01 1.06D+00 4.22D-01 8.96D-01 7.36D-01 CP: 7.10D-01 6.78D-01 5.80D-01 E= -3496.05709168341 Delta-E= -0.000000076461 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.05709168341 IErMin= 9 ErrMin= 2.55D-06 ErrMax= 2.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-09 BMatP= 8.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.926D-04-0.136D-02-0.606D-03-0.150D-02 0.215D-02 0.319D-01 Coeff-Com: 0.106D+00 0.241D+00 0.622D+00 Coeff: 0.926D-04-0.136D-02-0.606D-03-0.150D-02 0.215D-02 0.319D-01 Coeff: 0.106D+00 0.241D+00 0.622D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=9.94D-08 MaxDP=1.23D-05 DE=-7.65D-08 OVMax= 2.30D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.63D-08 CP: 9.98D-01 1.06D+00 4.22D-01 8.97D-01 7.37D-01 CP: 7.13D-01 6.84D-01 6.36D-01 7.69D-01 E= -3496.05709168673 Delta-E= -0.000000003314 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.05709168673 IErMin=10 ErrMin= 1.42D-06 ErrMax= 1.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-09 BMatP= 5.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.306D-04-0.356D-03-0.529D-04-0.169D-02-0.221D-02 0.169D-02 Coeff-Com: 0.223D-01 0.912D-01 0.385D+00 0.505D+00 Coeff: 0.306D-04-0.356D-03-0.529D-04-0.169D-02-0.221D-02 0.169D-02 Coeff: 0.223D-01 0.912D-01 0.385D+00 0.505D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=4.07D-08 MaxDP=4.54D-06 DE=-3.31D-09 OVMax= 1.09D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.96D-08 CP: 9.98D-01 1.06D+00 4.22D-01 8.97D-01 7.37D-01 CP: 7.13D-01 6.87D-01 6.48D-01 8.16D-01 6.90D-01 E= -3496.05709168784 Delta-E= -0.000000001110 Rises=F Damp=F DIIS: error= 3.37D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.05709168784 IErMin=11 ErrMin= 3.37D-07 ErrMax= 3.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-10 BMatP= 1.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.558D-05-0.191D-04 0.533D-04-0.789D-03-0.162D-02-0.375D-02 Coeff-Com: -0.217D-02 0.197D-01 0.144D+00 0.314D+00 0.530D+00 Coeff: 0.558D-05-0.191D-04 0.533D-04-0.789D-03-0.162D-02-0.375D-02 Coeff: -0.217D-02 0.197D-01 0.144D+00 0.314D+00 0.530D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=2.67D-06 DE=-1.11D-09 OVMax= 2.59D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.01D-08 CP: 9.98D-01 1.06D+00 4.22D-01 8.97D-01 7.37D-01 CP: 7.13D-01 6.87D-01 6.53D-01 8.35D-01 7.40D-01 CP: 6.52D-01 E= -3496.05709168753 Delta-E= 0.000000000307 Rises=F Damp=F DIIS: error= 9.52D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -3496.05709168784 IErMin=12 ErrMin= 9.52D-08 ErrMax= 9.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-11 BMatP= 1.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-05 0.450D-04 0.412D-04-0.232D-03-0.671D-03-0.256D-02 Coeff-Com: -0.468D-02-0.172D-02 0.306D-01 0.114D+00 0.306D+00 0.559D+00 Coeff: -0.140D-05 0.450D-04 0.412D-04-0.232D-03-0.671D-03-0.256D-02 Coeff: -0.468D-02-0.172D-02 0.306D-01 0.114D+00 0.306D+00 0.559D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=5.00D-09 MaxDP=6.99D-07 DE= 3.07D-10 OVMax= 7.78D-07 SCF Done: E(RB3LYP) = -3496.05709169 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0075 KE= 3.470061214919D+03 PE=-2.614127941489D+04 EE= 1.019102271152D+04 Leave Link 502 at Thu Oct 23 03:44:40 2014, MaxMem= 1048576000 cpu: 2651.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 03:44:40 2014, MaxMem= 1048576000 cpu: 5.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 03:44:40 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 03:45:59 2014, MaxMem= 1048576000 cpu: 625.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.27216186D+00 7.11132720D-01-1.82348424D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002493970 -0.003330877 -0.000904928 2 6 0.010157374 0.004154445 -0.000804227 3 6 0.003010346 -0.001221750 0.000132143 4 6 0.000933699 -0.002143084 0.001815809 5 6 -0.000469806 0.000929104 -0.000326354 6 1 -0.000074398 -0.000091162 -0.000751462 7 1 -0.000207700 0.000907988 0.000080312 8 1 -0.000410942 -0.000764528 0.000390000 9 1 -0.001780476 -0.002904269 0.001812707 10 8 -0.003936253 0.003167909 0.001360569 11 8 -0.008767395 -0.000143049 -0.003850841 12 8 0.001972839 0.002575092 -0.004074106 13 1 -0.000374937 -0.000706072 0.001250333 14 8 0.000536114 -0.000081108 -0.001452952 15 1 -0.000535088 0.001098230 0.000788076 16 6 -0.003570405 0.000524580 0.002327769 17 8 -0.000730624 -0.000199663 0.001471979 18 8 0.003339731 0.000022958 -0.002122354 19 6 0.000761621 0.000812326 -0.000673727 20 1 -0.000176531 -0.000034687 -0.000165915 21 1 0.000052914 0.000234832 0.000292692 22 1 -0.000039927 0.000146934 -0.000004575 23 6 -0.000369774 0.000130421 0.001787924 24 6 0.002440860 0.001573570 -0.002129786 25 6 -0.000341096 0.001121826 0.000107995 26 6 -0.000315623 0.000187793 0.002863461 27 6 0.001956602 0.002168624 0.000999821 28 1 -0.001530133 -0.000346648 -0.000455973 29 1 -0.001180023 0.000511403 -0.000179026 30 1 0.000164150 -0.000157763 -0.000688776 31 1 -0.000094875 -0.000830798 -0.000611020 32 1 -0.000627243 0.001269286 0.000982314 33 8 -0.000156741 -0.000143276 -0.001520764 34 8 0.000830899 -0.000470965 0.000217073 35 8 0.000286889 -0.000361905 -0.000211373 36 1 -0.000156419 0.000276989 0.000679890 37 8 -0.000582808 -0.000857514 -0.000706362 38 1 -0.000168866 0.001231804 -0.000322775 39 6 0.004335937 -0.001296844 -0.001381971 40 8 -0.000484967 0.000384409 0.000272933 41 8 -0.002149395 0.003264222 0.003734800 42 6 0.001763363 -0.001247250 -0.001000547 43 6 -0.000381770 -0.001027556 0.002053603 44 6 -0.000331814 0.001207971 0.000627452 45 6 -0.000588438 -0.000574018 -0.000864762 46 6 -0.001775750 -0.002440945 0.001762113 47 1 -0.000272271 0.000434908 -0.001256908 48 1 0.000733250 -0.000582791 -0.000337069 49 1 0.000029294 0.000732160 -0.000197869 50 1 -0.002201773 -0.000949669 0.000141663 51 1 -0.000094651 0.000437179 -0.000363708 52 8 -0.004246739 0.003936115 0.004984145 53 8 0.000663218 -0.000132332 -0.001092179 54 8 0.001192266 0.000223917 -0.000258681 55 1 -0.000633501 0.000248907 0.000201774 56 8 0.001277793 0.000178851 0.000130508 57 1 -0.001715682 0.001370182 0.000034272 58 6 0.000949689 -0.004797791 0.003455701 59 8 0.001751216 -0.000965538 0.003280678 60 8 -0.000548591 0.002501828 -0.006158027 61 6 0.001520204 0.001521011 -0.002795290 62 1 0.001305269 0.000026246 -0.000163035 63 1 0.000467770 -0.001257280 0.000424286 64 1 0.001641233 -0.002701440 -0.001046470 65 6 0.000588647 0.001148446 -0.000266352 66 6 -0.001030923 -0.000506954 -0.000622376 67 6 0.000976193 -0.000213377 0.000855969 68 6 -0.002050577 0.001217574 -0.001134130 69 6 -0.000630904 0.001001568 0.000635791 70 1 -0.000084666 -0.000700483 0.000019475 71 1 0.000170761 0.000333180 -0.000411416 72 1 -0.000350605 -0.000415949 0.000126805 73 1 -0.000517196 -0.000080948 0.000339676 74 1 0.000468845 0.000286019 0.000037384 75 8 0.000768332 -0.000366869 0.000764878 76 8 0.001007366 -0.000046993 0.000134376 77 1 -0.000676798 0.000101611 -0.000101887 78 8 -0.000582448 -0.000285105 0.000712573 79 1 0.000517180 0.000053133 -0.000831466 80 8 -0.000297226 0.001819281 0.000341339 81 1 -0.000926453 -0.001736377 -0.000227529 82 6 0.000586792 -0.001446224 0.001708079 83 8 -0.000126207 0.000451358 -0.000943886 84 8 0.000333163 -0.000657207 -0.001175084 85 6 0.000025767 -0.000220246 -0.000246240 86 1 -0.000055356 0.000016268 0.000045101 87 1 -0.000019269 0.000023865 -0.000043185 88 1 0.000019792 0.000261770 0.000275668 89 6 -0.000437977 -0.000048129 -0.000415108 90 1 0.000224106 -0.000045960 -0.000040209 91 1 0.000133522 -0.000147207 0.000287975 92 1 -0.000287024 0.000224275 -0.000201488 93 19 -0.002291923 -0.006771773 -0.001215718 ------------------------------------------------------------------- Cartesian Forces: Max 0.010157374 RMS 0.001682292 Leave Link 716 at Thu Oct 23 03:45:59 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 0.057175490 RMS 0.004152694 Search for a local minimum. Step number 13 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .41527D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 13 12 DE= 1.39D-03 DEPred=-8.00D-03 R=-1.74D-01 Trust test=-1.74D-01 RLast= 4.89D-01 DXMaxT set to 8.92D-02 ITU= -1 0 -1 1 1 0 -1 0 0 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58204. Iteration 1 RMS(Cart)= 0.14507681 RMS(Int)= 0.00210824 Iteration 2 RMS(Cart)= 0.00704808 RMS(Int)= 0.00003482 Iteration 3 RMS(Cart)= 0.00001977 RMS(Int)= 0.00003454 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003454 ITry= 1 IFail=0 DXMaxC= 7.14D-01 DCOld= 1.00D+10 DXMaxT= 8.92D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53663 -0.00007 -0.00165 0.00000 -0.00166 2.53497 R2 2.59092 -0.00145 0.00244 0.00000 0.00244 2.59336 R3 2.86112 0.00098 0.00006 0.00000 0.00006 2.86118 R4 2.88884 -0.00378 -0.00318 0.00000 -0.00318 2.88567 R5 2.05774 0.00350 0.00293 0.00000 0.00293 2.06067 R6 2.71157 0.00116 0.00272 0.00000 0.00272 2.71429 R7 2.66038 -0.00643 0.00060 0.00000 0.00060 2.66098 R8 2.92165 0.00143 0.00296 0.00000 0.00296 2.92461 R9 2.07067 0.00059 0.00015 0.00000 0.00015 2.07082 R10 2.70700 0.00291 0.00304 0.00000 0.00304 2.71004 R11 2.84610 -0.00048 -0.00199 0.00000 -0.00200 2.84410 R12 2.07153 0.00069 0.00032 0.00000 0.00032 2.07185 R13 2.69308 -0.00106 -0.00188 0.00000 -0.00188 2.69120 R14 2.04729 0.00028 -0.00044 0.00000 -0.00044 2.04685 R15 2.73453 0.00058 0.00461 0.00000 0.00461 2.73914 R16 1.83347 -0.00032 0.00105 0.00000 0.00105 1.83452 R17 1.83542 -0.00058 0.00100 0.00000 0.00100 1.83643 R18 2.54299 0.00130 0.00093 0.00000 0.00093 2.54392 R19 2.27957 0.00218 0.00303 0.00000 0.00303 2.28261 R20 2.71217 0.00033 0.00376 0.00000 0.00376 2.71592 R21 2.06151 -0.00014 -0.00030 0.00000 -0.00030 2.06121 R22 2.06626 -0.00029 -0.00054 0.00000 -0.00054 2.06572 R23 2.06711 -0.00001 0.00036 0.00000 0.00036 2.06748 R24 2.93110 -0.00421 -0.00139 0.00000 -0.00137 2.92973 R25 2.06638 0.00058 -0.00029 0.00000 -0.00029 2.06609 R26 2.67737 -0.00242 -0.00482 0.00000 -0.00482 2.67256 R27 2.90094 0.00009 0.00171 0.00000 0.00171 2.90264 R28 2.92250 -0.00187 -0.00080 0.00000 -0.00081 2.92169 R29 2.06101 0.00155 -0.00012 0.00000 -0.00012 2.06089 R30 2.71947 -0.00059 0.00488 0.00000 0.00486 2.72433 R31 2.61868 -0.00518 -0.00057 0.00000 -0.00057 2.61812 R32 2.92593 -0.00274 0.00404 0.00000 0.00404 2.92997 R33 2.06698 0.00034 -0.00025 0.00000 -0.00025 2.06673 R34 2.67522 0.00025 0.00176 0.00000 0.00176 2.67698 R35 2.88736 0.00008 0.00244 0.00000 0.00244 2.88980 R36 2.08160 0.00057 0.00080 0.00000 0.00080 2.08240 R37 2.67994 -0.00057 -0.00045 0.00000 -0.00045 2.67949 R38 2.06745 0.00067 0.00012 0.00000 0.00012 2.06757 R39 2.73692 -0.01031 0.00090 0.00000 0.00090 2.73783 R40 1.83674 -0.00073 0.00101 0.00000 0.00101 1.83775 R41 1.83890 -0.00091 0.00110 0.00000 0.00110 1.84000 R42 2.52214 0.00061 -0.00061 0.00000 -0.00061 2.52153 R43 2.29771 0.00256 0.00125 0.00000 0.00125 2.29897 R44 2.72811 0.00036 0.00221 0.00000 0.00221 2.73032 R45 2.92985 -0.01122 -0.00224 0.00000 -0.00227 2.92759 R46 2.07944 0.00075 0.00002 0.00000 0.00002 2.07946 R47 2.67565 -0.00523 -0.00535 0.00000 -0.00536 2.67029 R48 2.91641 -0.01035 -0.01493 0.00000 -0.01493 2.90148 R49 2.89278 0.00323 0.00076 0.00000 0.00076 2.89355 R50 2.06463 -0.00042 -0.00128 0.00000 -0.00128 2.06335 R51 2.73529 -0.00076 -0.00039 0.00000 -0.00039 2.73490 R52 2.64545 -0.00161 0.00288 0.00000 0.00288 2.64833 R53 2.91516 0.00553 0.00845 0.00000 0.00848 2.92364 R54 2.07029 0.00097 0.00031 0.00000 0.00031 2.07061 R55 2.68721 0.00067 0.00192 0.00000 0.00192 2.68913 R56 2.91344 -0.00036 -0.00020 0.00000 -0.00019 2.91324 R57 2.06557 0.00067 0.00001 0.00000 0.00001 2.06558 R58 2.66437 -0.00135 -0.00110 0.00000 -0.00110 2.66327 R59 2.05800 0.00110 -0.00035 0.00000 -0.00035 2.05765 R60 2.72078 -0.00032 0.00221 0.00000 0.00221 2.72299 R61 1.83846 -0.00034 0.00134 0.00000 0.00134 1.83980 R62 1.83499 -0.00044 0.00135 0.00000 0.00135 1.83634 R63 2.50020 -0.00241 -0.00089 0.00000 -0.00089 2.49930 R64 2.31791 0.00539 0.00512 0.00000 0.00496 2.32287 R65 6.62229 0.00215 -0.03321 0.00000 -0.03297 6.58932 R66 2.75398 0.00002 0.00444 0.00000 0.00444 2.75843 R67 4.79059 0.00005 0.01805 0.00000 0.01781 4.80840 R68 2.05861 0.00099 0.00118 0.00000 0.00118 2.05979 R69 2.05812 -0.00019 -0.00155 0.00000 -0.00155 2.05658 R70 2.04705 0.00309 0.00273 0.00000 0.00273 2.04979 R71 2.89023 0.00226 0.00066 0.00000 0.00067 2.89089 R72 2.08074 0.00040 -0.00025 0.00000 -0.00025 2.08049 R73 2.69269 0.00021 0.00068 0.00000 0.00068 2.69336 R74 2.88367 0.00117 -0.00031 0.00000 -0.00031 2.88337 R75 2.90689 0.00023 -0.00123 0.00000 -0.00123 2.90567 R76 2.06704 0.00051 0.00051 0.00000 0.00051 2.06755 R77 2.68517 -0.00029 -0.00032 0.00000 -0.00032 2.68485 R78 2.66936 0.00005 0.00069 0.00000 0.00069 2.67004 R79 2.91521 0.00076 0.00191 0.00000 0.00191 2.91713 R80 2.06784 0.00051 0.00028 0.00000 0.00028 2.06812 R81 2.66419 -0.00024 -0.00070 0.00000 -0.00070 2.66349 R82 2.90979 -0.00070 0.00066 0.00000 0.00067 2.91045 R83 2.06942 0.00031 -0.00036 0.00000 -0.00036 2.06905 R84 2.67138 0.00102 0.00067 0.00000 0.00067 2.67205 R85 2.06701 0.00053 -0.00020 0.00000 -0.00020 2.06680 R86 1.83525 -0.00063 0.00070 0.00000 0.00070 1.83595 R87 1.83836 -0.00055 0.00118 0.00000 0.00118 1.83954 R88 1.83969 -0.00055 -0.00002 0.00000 -0.00002 1.83967 R89 2.52109 -0.00013 -0.00110 0.00000 -0.00110 2.51999 R90 2.29885 0.00032 0.00069 0.00000 0.00069 2.29954 R91 2.72545 -0.00008 0.00191 0.00000 0.00191 2.72736 R92 2.06498 0.00003 -0.00014 0.00000 -0.00014 2.06484 R93 2.06469 0.00005 -0.00012 0.00000 -0.00012 2.06457 R94 2.05880 -0.00011 -0.00032 0.00000 -0.00032 2.05848 R95 2.06255 0.00013 -0.00007 0.00000 -0.00007 2.06247 R96 2.05830 -0.00016 -0.00040 0.00000 -0.00040 2.05790 R97 2.06681 0.00013 0.00014 0.00000 0.00014 2.06695 A1 2.16117 -0.00108 0.00216 0.00000 0.00218 2.16335 A2 2.22469 0.00059 -0.00404 0.00000 -0.00405 2.22064 A3 1.89234 0.00053 0.00230 0.00000 0.00229 1.89463 A4 1.92785 0.00080 -0.00264 0.00000 -0.00264 1.92521 A5 1.92733 -0.00073 -0.00028 0.00000 -0.00027 1.92705 A6 1.99990 -0.00492 -0.01757 0.00000 -0.01757 1.98233 A7 1.89615 -0.00016 0.00263 0.00000 0.00264 1.89879 A8 1.92838 0.00187 0.00509 0.00000 0.00517 1.93355 A9 1.77699 0.00345 0.01458 0.00000 0.01457 1.79156 A10 1.89046 -0.00111 0.00358 0.00000 0.00360 1.89406 A11 1.90390 0.00042 0.00008 0.00000 0.00006 1.90397 A12 1.88695 -0.00031 -0.00325 0.00000 -0.00324 1.88372 A13 1.90322 -0.00022 -0.00391 0.00000 -0.00391 1.89931 A14 1.93452 0.00204 0.00597 0.00000 0.00596 1.94047 A15 1.94378 -0.00085 -0.00234 0.00000 -0.00234 1.94143 A16 1.91640 0.00128 0.00024 0.00000 0.00024 1.91664 A17 1.87997 -0.00012 0.00227 0.00000 0.00227 1.88224 A18 1.93831 -0.00083 -0.00245 0.00000 -0.00246 1.93585 A19 1.91719 -0.00054 0.00035 0.00000 0.00034 1.91753 A20 1.97986 -0.00018 -0.00058 0.00000 -0.00057 1.97929 A21 1.82781 0.00032 0.00037 0.00000 0.00037 1.82818 A22 2.12396 -0.00077 -0.00270 0.00000 -0.00269 2.12127 A23 2.09196 0.00081 -0.00042 0.00000 -0.00043 2.09153 A24 2.06727 -0.00004 0.00312 0.00000 0.00312 2.07038 A25 2.04104 0.00127 0.00420 0.00000 0.00424 2.04528 A26 2.08007 0.01053 0.00310 0.00000 0.00310 2.08317 A27 1.88476 -0.00200 0.00277 0.00000 0.00277 1.88753 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0.00000 0.00477 -1.14468 D168 -1.45423 -0.00058 -0.00647 0.00000 -0.00650 -1.46074 D169 0.58808 -0.00372 0.00039 0.00000 0.00036 0.58844 D170 2.72651 -0.00308 0.00262 0.00000 0.00260 2.72911 D171 2.80647 0.00179 -0.00297 0.00000 -0.00298 2.80349 D172 -1.43440 -0.00135 0.00390 0.00000 0.00388 -1.43052 D173 0.70403 -0.00071 0.00613 0.00000 0.00613 0.71015 D174 0.78046 0.00162 -0.00225 0.00000 -0.00226 0.77820 D175 2.82277 -0.00151 0.00461 0.00000 0.00460 2.82737 D176 -1.32199 -0.00087 0.00684 0.00000 0.00685 -1.31514 D177 1.27191 0.00039 -0.00827 0.00000 -0.00826 1.26365 D178 -0.93693 0.00209 -0.01195 0.00000 -0.01195 -0.94888 D179 -2.98807 0.00093 -0.01019 0.00000 -0.01020 -2.99826 D180 1.98952 0.00365 0.03304 0.00000 0.03303 2.02254 D181 -2.20617 0.00423 0.03478 0.00000 0.03479 -2.17138 D182 -0.12911 0.00214 0.02336 0.00000 0.02337 -0.10574 D183 0.13576 0.00336 -0.00155 0.00000 -0.00149 0.13427 D184 -3.03907 0.00196 0.01756 0.00000 0.01755 -3.02153 D185 2.88062 -0.00693 -0.01824 0.00000 -0.01829 2.86233 D186 1.13557 -0.00051 -0.00165 0.00000 -0.00166 1.13391 D187 -3.09404 0.00142 0.00553 0.00000 0.00553 -3.08851 D188 -1.00840 0.00153 0.00961 0.00000 0.00962 -0.99877 D189 -3.12839 -0.00097 0.00077 0.00000 0.00078 -3.12761 D190 1.10210 0.00038 0.00301 0.00000 0.00301 1.10511 D191 -1.01608 0.00050 0.00869 0.00000 0.00869 -1.00738 D192 1.06369 -0.00074 0.00157 0.00000 0.00157 1.06527 D193 -0.98900 0.00061 0.00381 0.00000 0.00381 -0.98519 D194 -3.10717 0.00073 0.00949 0.00000 0.00948 -3.09769 D195 -1.07524 -0.00072 0.00139 0.00000 0.00140 -1.07385 D196 -3.12794 0.00063 0.00363 0.00000 0.00363 -3.12431 D197 1.03707 0.00075 0.00931 0.00000 0.00931 1.04638 D198 1.05614 -0.00109 -0.00158 0.00000 -0.00157 1.05457 D199 -1.01695 -0.00035 -0.00035 0.00000 -0.00035 -1.01730 D200 -3.05085 0.00127 0.00535 0.00000 0.00535 -3.04550 D201 2.92814 -0.00074 -0.00084 0.00000 -0.00083 2.92731 D202 -0.27971 -0.00006 0.01487 0.00000 0.01487 -0.26483 D203 -1.29414 -0.00019 0.00102 0.00000 0.00102 -1.29312 D204 1.78119 0.00049 0.01672 0.00000 0.01673 1.79792 D205 0.76724 -0.00090 -0.00263 0.00000 -0.00264 0.76460 D206 -2.44061 -0.00022 0.01307 0.00000 0.01307 -2.42754 D207 2.97372 0.00009 0.00160 0.00000 0.00160 2.97531 D208 0.91517 0.00007 0.00091 0.00000 0.00091 0.91608 D209 -1.10098 0.00007 0.00152 0.00000 0.00152 -1.09945 D210 0.94722 0.00001 0.00171 0.00000 0.00171 0.94894 D211 -1.11132 0.00000 0.00103 0.00000 0.00103 -1.11029 D212 -3.12747 -0.00001 0.00164 0.00000 0.00164 -3.12583 D213 -1.19728 -0.00008 -0.00081 0.00000 -0.00081 -1.19809 D214 3.02735 -0.00009 -0.00149 0.00000 -0.00149 3.02587 D215 1.01120 -0.00010 -0.00088 0.00000 -0.00088 1.01033 D216 -1.03624 0.00002 -0.00186 0.00000 -0.00186 -1.03810 D217 -3.12623 -0.00001 -0.00013 0.00000 -0.00013 -3.12636 D218 1.04758 0.00029 -0.00242 0.00000 -0.00242 1.04516 D219 -2.89348 0.00000 0.00322 0.00000 0.00322 -2.89026 D220 -0.78952 -0.00011 -0.00012 0.00000 -0.00012 -0.78964 D221 1.24990 -0.00038 0.00337 0.00000 0.00337 1.25327 D222 -0.89641 0.00004 -0.00001 0.00000 -0.00001 -0.89642 D223 1.18639 0.00001 0.00126 0.00000 0.00126 1.18765 D224 -3.04752 0.00039 0.00021 0.00000 0.00021 -3.04731 D225 1.15348 -0.00001 -0.00028 0.00000 -0.00028 1.15320 D226 -3.04691 -0.00004 0.00099 0.00000 0.00099 -3.04592 D227 -0.99763 0.00034 -0.00007 0.00000 -0.00006 -0.99769 D228 -3.07933 0.00013 0.00081 0.00000 0.00081 -3.07852 D229 -0.99653 0.00010 0.00208 0.00000 0.00208 -0.99445 D230 1.05275 0.00047 0.00102 0.00000 0.00103 1.05377 D231 -0.98188 0.00038 -0.00562 0.00000 -0.00562 -0.98750 D232 1.19440 0.00042 -0.00609 0.00000 -0.00609 1.18831 D233 -3.01471 0.00050 -0.00457 0.00000 -0.00457 -3.01929 D234 -1.16871 -0.00116 -0.00650 0.00000 -0.00650 -1.17522 D235 0.92018 -0.00003 -0.00228 0.00000 -0.00228 0.91790 D236 3.04119 0.00040 -0.00086 0.00000 -0.00085 3.04034 D237 3.03304 -0.00089 -0.00652 0.00000 -0.00653 3.02651 D238 -1.16125 0.00024 -0.00230 0.00000 -0.00230 -1.16356 D239 0.95976 0.00067 -0.00089 0.00000 -0.00088 0.95888 D240 1.00754 -0.00050 -0.00209 0.00000 -0.00210 1.00544 D241 3.09643 0.00063 0.00212 0.00000 0.00213 3.09855 D242 -1.06574 0.00106 0.00354 0.00000 0.00355 -1.06219 D243 1.13691 0.00092 -0.00888 0.00000 -0.00888 1.12803 D244 -1.01270 0.00115 -0.01025 0.00000 -0.01026 -1.02296 D245 -3.06913 0.00127 -0.00872 0.00000 -0.00872 -3.07784 D246 3.10916 0.00041 0.00806 0.00000 0.00807 3.11722 D247 0.03451 -0.00041 -0.00784 0.00000 -0.00784 0.02667 D248 -1.06055 -0.00006 -0.00022 0.00000 -0.00022 -1.06077 D249 1.04940 0.00009 -0.00004 0.00000 -0.00004 1.04936 D250 3.13465 0.00001 -0.00010 0.00000 -0.00010 3.13454 Item Value Threshold Converged? Maximum Force 0.057175 0.000450 NO RMS Force 0.004153 0.000300 NO Maximum Displacement 0.714053 0.001800 NO RMS Displacement 0.149925 0.001200 NO Predicted change in Energy=-1.729750D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:45:59 2014, MaxMem= 1048576000 cpu: 2.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.699368 0.656551 1.931861 2 6 0 -4.618912 -0.676005 -0.059472 3 6 0 -6.032269 -0.180243 -0.356890 4 6 0 -6.836441 -0.165338 0.965330 5 6 0 -6.025992 0.495109 2.047970 6 1 0 -6.514905 -0.871989 -1.056456 7 1 0 -7.758379 0.401969 0.791460 8 1 0 -6.535931 0.846813 2.936491 9 1 0 -4.651967 -1.676627 0.372693 10 8 0 -3.962891 0.205918 0.865151 11 8 0 -3.763359 -0.642551 -1.177387 12 8 0 -5.929765 1.136433 -0.915888 13 1 0 -6.799358 1.383139 -1.269967 14 8 0 -7.276319 -1.475849 1.307663 15 1 0 -6.570265 -1.927728 1.799272 16 6 0 -3.750533 1.218040 2.969581 17 8 0 -3.978785 2.428040 3.513648 18 8 0 -2.764153 0.588526 3.269243 19 6 0 -5.129946 3.248193 3.253386 20 1 0 -4.824666 4.265495 3.501630 21 1 0 -5.443647 3.194874 2.207592 22 1 0 -5.960130 2.955662 3.903147 23 6 0 -2.529681 -1.499383 -3.046034 24 6 0 -0.807219 -0.798138 -1.488083 25 6 0 -1.134007 -1.879606 -0.432605 26 6 0 -2.368817 -2.699434 -0.887681 27 6 0 -3.319108 -1.888646 -1.769768 28 1 0 -2.570854 -2.341189 -3.742475 29 1 0 -1.368684 -1.380888 0.512016 30 1 0 -1.989824 -3.517529 -1.521240 31 1 0 -4.198146 -2.479364 -2.044407 32 1 0 -1.383725 0.104445 -1.282316 33 8 0 -1.155530 -1.266088 -2.806440 34 8 0 0.553429 -0.537179 -1.486740 35 8 0 -0.059664 -2.752846 -0.132630 36 1 0 0.342069 -3.052285 -0.966113 37 8 0 -3.087611 -3.238653 0.209172 38 1 0 -2.458668 -3.750014 0.748619 39 6 0 -3.215840 -0.296359 -3.710305 40 8 0 -4.273959 -0.709261 -4.410551 41 8 0 -2.871392 0.864160 -3.589596 42 6 0 1.366633 1.704028 -0.991137 43 6 0 3.208072 0.157782 -0.546597 44 6 0 3.526531 0.379131 -2.027865 45 6 0 2.264691 0.366163 -2.922951 46 6 0 0.998597 0.694195 -2.106863 47 1 0 1.847473 2.567456 -1.475053 48 1 0 4.191181 -0.428874 -2.353391 49 1 0 2.414295 1.162506 -3.656593 50 1 0 0.217906 1.087508 -2.756050 51 1 0 2.813547 -0.844241 -0.366320 52 8 0 2.246661 1.120054 -0.052387 53 8 0 4.392646 0.362082 0.173870 54 8 0 4.131896 1.655807 -2.197080 55 1 0 4.890719 1.687991 -1.587977 56 8 0 2.101387 -0.819966 -3.666370 57 1 0 1.836772 -1.517428 -3.043617 58 6 0 0.079247 2.249443 -0.356627 59 8 0 -0.201858 2.266515 0.935617 60 8 0 -0.765704 2.695505 -1.129962 61 6 0 0.675740 1.928128 2.051875 62 1 0 1.496022 2.644284 2.100246 63 1 0 0.033124 2.023459 2.924995 64 1 0 1.063216 0.919360 1.957935 65 6 0 5.889357 -1.333206 1.094957 66 6 0 7.344363 0.315302 1.994396 67 6 0 6.186228 1.276953 2.307763 68 6 0 4.876596 0.485444 2.511020 69 6 0 4.648408 -0.468262 1.323407 70 1 0 6.031662 -1.955758 1.991763 71 1 0 6.061493 1.935660 1.442745 72 1 0 4.958383 -0.102387 3.431109 73 1 0 3.776448 -1.097381 1.523628 74 1 0 8.233113 0.873114 1.684513 75 8 0 7.046737 -0.527141 0.889736 76 8 0 7.582682 -0.413778 3.180991 77 1 0 8.441042 -0.862045 3.102460 78 8 0 6.510387 2.116398 3.392581 79 1 0 6.734607 1.537503 4.142377 80 8 0 3.749196 1.321465 2.682494 81 1 0 3.637446 1.803580 1.844159 82 6 0 5.743945 -2.289094 -0.085398 83 8 0 6.914513 -2.832379 -0.421389 84 8 0 4.680227 -2.558962 -0.611169 85 6 0 6.878217 -3.778396 -1.510758 86 1 0 6.233528 -4.623668 -1.258157 87 1 0 6.505292 -3.297100 -2.417894 88 1 0 7.908699 -4.105077 -1.644781 89 6 0 -5.059128 0.314287 -5.061222 90 1 0 -4.420566 0.941319 -5.685927 91 1 0 -5.790015 -0.219866 -5.666524 92 1 0 -5.561309 0.929617 -4.309197 93 19 0 -3.282691 2.352163 -1.276089 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0856850 0.0290527 0.0258571 Leave Link 202 at Thu Oct 23 03:45:59 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8978.8466495550 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 03:45:59 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.06D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 744 750 763 774 774 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 03:46:02 2014, MaxMem= 1048576000 cpu: 22.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 03:46:02 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= 0.005534 0.003867 -0.024399 Rot= 1.000000 0.000252 0.000660 -0.000179 Ang= 0.08 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.008681 -0.005230 0.032937 Rot= 0.999999 -0.000316 -0.000986 0.000151 Ang= -0.12 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.18D-01 Max alpha theta= 5.404 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 03:46:07 2014, MaxMem= 1048576000 cpu: 33.8 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.06122144506 DIIS: error= 2.52D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.06122144506 IErMin= 1 ErrMin= 2.52D-04 ErrMax= 2.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 1.42D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.52D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 121.028 Goal= None Shift= 0.000 RMSDP=4.09D-05 MaxDP=4.19D-03 OVMax= 2.82D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.08D-05 CP: 1.00D+00 E= -3496.06131807398 Delta-E= -0.000096628914 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.06131807398 IErMin= 2 ErrMin= 1.44D-04 ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-05 BMatP= 1.42D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: 0.387D+00 0.613D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.387D+00 0.613D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=1.56D-03 DE=-9.66D-05 OVMax= 2.34D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.22D-05 CP: 1.00D+00 9.13D-01 E= -3496.06134084987 Delta-E= -0.000022775890 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.06134084987 IErMin= 3 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-05 BMatP= 7.50D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.579D-02 0.431D+00 0.563D+00 Coeff-En: 0.000D+00 0.397D+00 0.603D+00 Coeff: 0.578D-02 0.431D+00 0.563D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=6.71D-06 MaxDP=8.18D-04 DE=-2.28D-05 OVMax= 1.54D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.78D-06 CP: 1.00D+00 9.74D-01 5.42D-01 E= -3496.06137136621 Delta-E= -0.000030516347 Rises=F Damp=F DIIS: error= 3.88D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.06137136621 IErMin= 4 ErrMin= 3.88D-05 ErrMax= 3.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-06 BMatP= 4.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.832D-02 0.262D+00 0.369D+00 0.378D+00 Coeff: -0.832D-02 0.262D+00 0.369D+00 0.378D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=1.88D-04 DE=-3.05D-05 OVMax= 4.37D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.70D-07 CP: 1.00D+00 9.74D-01 5.82D-01 4.63D-01 E= -3496.06137365979 Delta-E= -0.000002293578 Rises=F Damp=F DIIS: error= 8.78D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.06137365979 IErMin= 5 ErrMin= 8.78D-06 ErrMax= 8.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-08 BMatP= 2.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.493D-02 0.104D+00 0.150D+00 0.204D+00 0.547D+00 Coeff: -0.493D-02 0.104D+00 0.150D+00 0.204D+00 0.547D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=3.75D-07 MaxDP=4.38D-05 DE=-2.29D-06 OVMax= 9.75D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.73D-07 CP: 1.00D+00 9.74D-01 5.83D-01 4.87D-01 6.79D-01 E= -3496.06137372768 Delta-E= -0.000000067892 Rises=F Damp=F DIIS: error= 2.87D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.06137372768 IErMin= 6 ErrMin= 2.87D-06 ErrMax= 2.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-09 BMatP= 9.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-02 0.262D-01 0.380D-01 0.649D-01 0.290D+00 0.582D+00 Coeff: -0.155D-02 0.262D-01 0.380D-01 0.649D-01 0.290D+00 0.582D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=1.57D-05 DE=-6.79D-08 OVMax= 3.65D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.87D-08 CP: 1.00D+00 9.75D-01 5.81D-01 4.90D-01 7.21D-01 CP: 7.07D-01 E= -3496.06137373433 Delta-E= -0.000000006641 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.06137373433 IErMin= 7 ErrMin= 1.57D-06 ErrMax= 1.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-09 BMatP= 9.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.519D-03 0.597D-02 0.863D-02 0.202D-01 0.127D+00 0.368D+00 Coeff-Com: 0.471D+00 Coeff: -0.519D-03 0.597D-02 0.863D-02 0.202D-01 0.127D+00 0.368D+00 Coeff: 0.471D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=5.33D-08 MaxDP=8.25D-06 DE=-6.64D-09 OVMax= 1.33D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.57D-08 CP: 1.00D+00 9.75D-01 5.82D-01 4.91D-01 7.35D-01 CP: 7.67D-01 6.18D-01 E= -3496.06137373602 Delta-E= -0.000000001695 Rises=F Damp=F DIIS: error= 4.31D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.06137373602 IErMin= 8 ErrMin= 4.31D-07 ErrMax= 4.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-10 BMatP= 1.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-04-0.111D-02-0.176D-02 0.677D-03 0.246D-01 0.120D+00 Coeff-Com: 0.287D+00 0.571D+00 Coeff: -0.272D-04-0.111D-02-0.176D-02 0.677D-03 0.246D-01 0.120D+00 Coeff: 0.287D+00 0.571D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=1.85D-08 MaxDP=2.03D-06 DE=-1.70D-09 OVMax= 3.63D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 1.00D+00 9.75D-01 5.82D-01 4.92D-01 7.37D-01 CP: 7.74D-01 6.75D-01 6.29D-01 E= -3496.06137373636 Delta-E= -0.000000000342 Rises=F Damp=F DIIS: error= 8.49D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.06137373636 IErMin= 9 ErrMin= 8.49D-08 ErrMax= 8.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-11 BMatP= 2.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.333D-04-0.124D-02-0.190D-02-0.144D-02 0.244D-02 0.351D-01 Coeff-Com: 0.115D+00 0.316D+00 0.535D+00 Coeff: 0.333D-04-0.124D-02-0.190D-02-0.144D-02 0.244D-02 0.351D-01 Coeff: 0.115D+00 0.316D+00 0.535D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=5.90D-09 MaxDP=7.55D-07 DE=-3.42D-10 OVMax= 1.14D-06 SCF Done: E(RB3LYP) = -3496.06137374 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0075 KE= 3.470045949981D+03 PE=-2.613024028630D+04 EE= 1.018528631302D+04 Leave Link 502 at Thu Oct 23 03:50:15 2014, MaxMem= 1048576000 cpu: 1974.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 03:50:15 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 Thu Oct 23 03:50:15 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 03:51:35 2014, MaxMem= 1048576000 cpu: 634.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.06236696D+00 2.93356598D-01-1.57229777D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000756253 -0.002044790 0.001418645 2 6 0.004085605 0.001781067 -0.001453412 3 6 0.000724248 0.001155184 0.000290677 4 6 0.001031997 -0.001823129 0.000617245 5 6 -0.000266490 0.000976008 -0.001328140 6 1 0.000241641 -0.000315619 -0.000665329 7 1 -0.000023673 0.000791718 -0.000056217 8 1 -0.000347377 -0.000692499 0.000750439 9 1 -0.000532770 -0.001596815 0.001384323 10 8 -0.001198303 0.002866187 -0.002002320 11 8 -0.003053619 -0.001081748 0.000410731 12 8 0.001530059 0.000683523 -0.001953986 13 1 0.000719386 -0.000403267 0.001137007 14 8 0.000483081 -0.000951436 -0.000858768 15 1 -0.001070215 0.001399098 0.000495605 16 6 -0.000687307 -0.000333122 -0.000902161 17 8 0.000020127 -0.001188739 0.002512000 18 8 0.000702727 0.002804435 -0.000056325 19 6 0.000628562 -0.000441122 -0.000592516 20 1 0.000391412 -0.000239078 0.000025244 21 1 -0.000004460 -0.000076545 -0.000102909 22 1 0.000176354 -0.000123384 -0.000086794 23 6 -0.000893553 0.001194550 0.000442347 24 6 0.000228894 -0.000202572 -0.003736829 25 6 0.000631940 0.000320126 -0.000617578 26 6 0.000153827 0.000305671 0.001848930 27 6 0.001097300 0.002125301 0.001966471 28 1 -0.001240568 -0.000233619 -0.000357628 29 1 -0.001197993 0.000502856 0.000020474 30 1 -0.000095640 0.000361606 -0.001044817 31 1 0.000242326 -0.001332944 -0.000123876 32 1 -0.000649437 0.001277188 0.000707385 33 8 0.001549806 -0.000120301 0.000347042 34 8 0.000160663 -0.000149226 0.001141320 35 8 -0.000337253 -0.000449910 -0.000140387 36 1 -0.000606202 0.000672105 0.000903913 37 8 0.000245868 -0.001013297 0.000339522 38 1 -0.000494054 0.001193355 -0.000625185 39 6 0.001345316 -0.000513140 0.000422688 40 8 0.000187115 0.000919780 -0.001030121 41 8 -0.000439708 0.000447245 0.001412390 42 6 -0.000623636 -0.002657594 -0.001512609 43 6 0.000461287 0.001503664 0.001033373 44 6 -0.000008199 0.001243706 -0.000020634 45 6 -0.000400879 -0.001096873 0.000011236 46 6 0.000382599 -0.001012389 0.001419085 47 1 -0.000551198 0.000354021 -0.000882221 48 1 0.000385686 -0.000805639 -0.000374816 49 1 -0.000096277 0.000686036 -0.000204470 50 1 -0.001261530 0.000386223 -0.000311089 51 1 0.000087227 -0.000541350 0.000212422 52 8 0.001281948 0.000401923 0.001818258 53 8 -0.000024734 -0.002594043 -0.002289064 54 8 0.001029200 -0.000167161 0.000067622 55 1 -0.001245483 0.000040649 -0.000156464 56 8 0.001811996 -0.000827667 0.000600115 57 1 -0.001537553 0.001676876 -0.000606922 58 6 0.002362436 0.000482342 0.001125190 59 8 -0.000653303 -0.000465592 -0.000142195 60 8 -0.000057159 -0.000015766 0.001018736 61 6 0.000199830 0.000146583 -0.001083150 62 1 -0.000517205 -0.000132994 0.000413402 63 1 -0.000740919 0.000050306 0.000209471 64 1 -0.000063511 -0.000151421 -0.000130905 65 6 0.000627353 0.000998358 0.000024455 66 6 -0.001175914 -0.000249503 -0.000270597 67 6 0.000197541 0.000287856 0.000880004 68 6 -0.000936384 0.000365066 -0.000700155 69 6 -0.000790173 0.002240936 0.000996165 70 1 -0.000118267 -0.000422295 0.000397390 71 1 0.000068821 0.000276055 -0.000319861 72 1 -0.000143917 -0.000614792 0.000155629 73 1 -0.000435682 -0.000633699 -0.000321579 74 1 0.000335221 0.000052454 -0.000016708 75 8 0.000932074 -0.000328816 0.001202202 76 8 0.001375957 -0.000493107 -0.000507355 77 1 -0.000984036 0.000160564 -0.000027324 78 8 -0.000719483 -0.000304139 0.001326009 79 1 0.000469192 0.000347798 -0.001394972 80 8 0.000831279 0.002125386 0.000521240 81 1 -0.000331456 -0.002020590 -0.000412905 82 6 -0.000465616 0.000469917 -0.000132667 83 8 -0.000238584 -0.000666908 -0.001222034 84 8 0.000540943 -0.000401786 0.000002194 85 6 0.000073607 0.000065692 0.000150651 86 1 -0.000037943 -0.000004130 0.000021205 87 1 -0.000026514 0.000064369 -0.000002153 88 1 0.000045420 0.000128258 0.000163799 89 6 -0.000410778 0.000038611 0.000018049 90 1 0.000123530 -0.000010346 -0.000065575 91 1 0.000109893 -0.000167813 0.000041567 92 1 0.000057421 0.000000901 0.000029557 93 19 -0.003390016 -0.004258837 -0.001609701 ------------------------------------------------------------------- Cartesian Forces: Max 0.004258837 RMS 0.001022870 Leave Link 716 at Thu Oct 23 03:51:35 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 0.035982966 RMS 0.002813407 Search for a local minimum. Step number 14 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .28134D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 13 12 14 ITU= 0 -1 0 -1 1 1 0 -1 0 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00297 0.00304 0.00347 0.00363 0.00405 Eigenvalues --- 0.00486 0.00540 0.00563 0.00624 0.00724 Eigenvalues --- 0.00786 0.00803 0.00855 0.00919 0.01083 Eigenvalues --- 0.01130 0.01211 0.01214 0.01331 0.01335 Eigenvalues --- 0.01391 0.01478 0.01490 0.01503 0.01508 Eigenvalues --- 0.01511 0.01521 0.01542 0.01553 0.01572 Eigenvalues --- 0.01583 0.01669 0.01696 0.01704 0.01708 Eigenvalues --- 0.01712 0.01722 0.01778 0.01824 0.02035 Eigenvalues --- 0.02200 0.02261 0.02290 0.02432 0.02767 Eigenvalues --- 0.02795 0.03106 0.03162 0.03219 0.03231 Eigenvalues --- 0.03766 0.04035 0.04226 0.04272 0.04314 Eigenvalues --- 0.04338 0.04439 0.04500 0.04613 0.04755 Eigenvalues --- 0.04792 0.04807 0.04872 0.04936 0.05007 Eigenvalues --- 0.05106 0.05134 0.05199 0.05292 0.05374 Eigenvalues --- 0.05435 0.05558 0.05565 0.05626 0.05641 Eigenvalues --- 0.05885 0.06200 0.06228 0.06346 0.06479 Eigenvalues --- 0.06560 0.06567 0.06673 0.06911 0.06926 Eigenvalues --- 0.06977 0.07069 0.07094 0.07176 0.07192 Eigenvalues --- 0.07295 0.07531 0.07612 0.07781 0.07989 Eigenvalues --- 0.08308 0.09117 0.09342 0.09514 0.09742 Eigenvalues --- 0.10125 0.10276 0.10309 0.10353 0.10375 Eigenvalues --- 0.10405 0.10769 0.10774 0.10791 0.10967 Eigenvalues --- 0.11142 0.11225 0.11831 0.11916 0.13297 Eigenvalues --- 0.14094 0.14644 0.15130 0.15353 0.15919 Eigenvalues --- 0.15982 0.15984 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16011 0.16024 0.16037 0.16102 Eigenvalues --- 0.16217 0.16545 0.16659 0.17184 0.17307 Eigenvalues --- 0.17654 0.17921 0.18386 0.18552 0.18837 Eigenvalues --- 0.19235 0.19481 0.19685 0.19950 0.20013 Eigenvalues --- 0.20085 0.20415 0.20559 0.21265 0.22376 Eigenvalues --- 0.23239 0.23415 0.23892 0.24509 0.24580 Eigenvalues --- 0.24757 0.24876 0.24977 0.24995 0.24996 Eigenvalues --- 0.24998 0.24999 0.25018 0.25071 0.25168 Eigenvalues --- 0.25376 0.25440 0.25701 0.25864 0.26092 Eigenvalues --- 0.26215 0.26330 0.26384 0.26589 0.26688 Eigenvalues --- 0.27054 0.27188 0.27591 0.28836 0.29032 Eigenvalues --- 0.29435 0.29958 0.31134 0.31363 0.31471 Eigenvalues --- 0.31490 0.31561 0.31578 0.31615 0.31669 Eigenvalues --- 0.31724 0.31820 0.31881 0.31904 0.31926 Eigenvalues --- 0.31958 0.32003 0.32021 0.32050 0.32103 Eigenvalues --- 0.32127 0.33628 0.33737 0.33860 0.34040 Eigenvalues --- 0.34082 0.34162 0.34177 0.34206 0.34226 Eigenvalues --- 0.34230 0.34285 0.34379 0.34446 0.34473 Eigenvalues --- 0.39586 0.39841 0.40069 0.40402 0.40874 Eigenvalues --- 0.41227 0.41315 0.41399 0.41726 0.42413 Eigenvalues --- 0.42739 0.43246 0.43356 0.43490 0.43629 Eigenvalues --- 0.43801 0.43980 0.44805 0.44997 0.45549 Eigenvalues --- 0.45627 0.45729 0.45856 0.45883 0.46028 Eigenvalues --- 0.47337 0.47918 0.51957 0.52519 0.53362 Eigenvalues --- 0.54535 0.55193 0.56634 0.57660 0.57675 Eigenvalues --- 0.57739 0.57813 0.57981 0.58140 0.58183 Eigenvalues --- 0.59167 0.67366 0.80324 0.96181 0.96849 Eigenvalues --- 1.00738 1.75047 3.70908 RFO step: Lambda=-6.03944226D-03 EMin= 2.97419810D-03 Quartic linear search produced a step of -0.00259. Maximum step size ( 0.089) exceeded in Quadratic search. -- Step size scaled by 0.756 Iteration 1 RMS(Cart)= 0.08864254 RMS(Int)= 0.00169373 Iteration 2 RMS(Cart)= 0.00672222 RMS(Int)= 0.00007123 Iteration 3 RMS(Cart)= 0.00002278 RMS(Int)= 0.00007075 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007075 ITry= 1 IFail=0 DXMaxC= 5.50D-01 DCOld= 1.00D+10 DXMaxT= 8.92D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53497 0.00049 0.00000 0.00155 0.00161 2.53658 R2 2.59336 -0.00003 0.00000 -0.00010 -0.00012 2.59324 R3 2.86118 0.00147 0.00000 0.00359 0.00359 2.86477 R4 2.88567 -0.00306 -0.00001 -0.00530 -0.00531 2.88035 R5 2.06067 0.00203 0.00001 0.00084 0.00084 2.06151 R6 2.71429 0.00072 0.00001 -0.00071 -0.00082 2.71347 R7 2.66098 -0.00566 0.00000 -0.00456 -0.00456 2.65642 R8 2.92461 0.00011 0.00001 -0.00017 -0.00018 2.92443 R9 2.07082 0.00052 0.00000 0.00051 0.00051 2.07133 R10 2.71004 0.00074 0.00001 0.00034 0.00035 2.71039 R11 2.84410 0.00009 0.00000 0.00180 0.00189 2.84599 R12 2.07185 0.00044 0.00000 0.00061 0.00061 2.07245 R13 2.69120 -0.00032 0.00000 0.00011 0.00011 2.69131 R14 2.04685 0.00056 0.00000 0.00074 0.00074 2.04759 R15 2.73914 -0.00073 0.00001 0.00060 0.00060 2.73975 R16 1.83452 -0.00116 0.00000 -0.00118 -0.00118 1.83334 R17 1.83643 -0.00118 0.00000 -0.00138 -0.00137 1.83505 R18 2.54392 -0.00135 0.00000 -0.00542 -0.00541 2.53850 R19 2.28261 -0.00090 0.00001 -0.00061 -0.00060 2.28200 R20 2.71592 -0.00132 0.00001 -0.00229 -0.00228 2.71364 R21 2.06121 -0.00011 0.00000 -0.00049 -0.00049 2.06072 R22 2.06572 0.00010 0.00000 0.00009 0.00009 2.06581 R23 2.06748 -0.00015 0.00000 -0.00047 -0.00047 2.06700 R24 2.92973 -0.00195 0.00000 0.00300 0.00301 2.93274 R25 2.06609 0.00045 0.00000 0.00023 0.00023 2.06631 R26 2.67256 -0.00170 -0.00001 0.00123 0.00126 2.67382 R27 2.90264 -0.00024 0.00000 -0.00253 -0.00252 2.90012 R28 2.92169 -0.00120 0.00000 -0.00379 -0.00380 2.91789 R29 2.06089 0.00153 0.00000 0.00145 0.00145 2.06234 R30 2.72433 -0.00188 0.00001 0.00018 0.00021 2.72454 R31 2.61812 -0.00506 0.00000 -0.00531 -0.00531 2.61281 R32 2.92997 -0.00420 0.00001 -0.00843 -0.00846 2.92151 R33 2.06673 0.00050 0.00000 0.00065 0.00065 2.06738 R34 2.67698 -0.00069 0.00000 -0.00134 -0.00134 2.67564 R35 2.88980 -0.00200 0.00000 -0.00084 -0.00086 2.88894 R36 2.08240 0.00030 0.00000 0.00026 0.00026 2.08266 R37 2.67949 -0.00016 0.00000 -0.00059 -0.00060 2.67889 R38 2.06757 0.00056 0.00000 0.00067 0.00067 2.06825 R39 2.73783 -0.00624 0.00000 -0.00165 -0.00165 2.73618 R40 1.83775 -0.00123 0.00000 -0.00141 -0.00141 1.83634 R41 1.84000 -0.00129 0.00000 -0.00128 -0.00128 1.83872 R42 2.52153 0.00024 0.00000 -0.00082 -0.00082 2.52071 R43 2.29897 0.00044 0.00000 0.00006 0.00006 2.29903 R44 2.73032 -0.00005 0.00000 0.00162 0.00162 2.73194 R45 2.92759 -0.00871 0.00000 -0.00235 -0.00236 2.92523 R46 2.07946 0.00042 0.00000 0.00013 0.00013 2.07960 R47 2.67029 0.00014 -0.00001 0.00308 0.00307 2.67336 R48 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-3.12636 -0.00010 0.00000 -0.00278 -0.00278 -3.12914 D218 1.04516 0.00054 0.00000 0.00140 0.00139 1.04656 D219 -2.89026 -0.00017 0.00001 -0.00995 -0.00995 -2.90021 D220 -0.78964 0.00010 0.00000 -0.01129 -0.01130 -0.80093 D221 1.25327 -0.00051 0.00001 -0.01319 -0.01318 1.24009 D222 -0.89642 0.00023 0.00000 0.00635 0.00635 -0.89007 D223 1.18765 0.00012 0.00000 0.00463 0.00463 1.19228 D224 -3.04731 0.00030 0.00000 0.00843 0.00843 -3.03888 D225 1.15320 0.00014 0.00000 0.00514 0.00514 1.15834 D226 -3.04592 0.00004 0.00000 0.00342 0.00342 -3.04250 D227 -0.99769 0.00021 0.00000 0.00722 0.00722 -0.99047 D228 -3.07852 0.00016 0.00000 0.00793 0.00793 -3.07059 D229 -0.99445 0.00006 0.00000 0.00621 0.00621 -0.98824 D230 1.05377 0.00023 0.00000 0.01001 0.01001 1.06379 D231 -0.98750 0.00056 -0.00001 0.02884 0.02884 -0.95866 D232 1.18831 0.00045 -0.00001 0.02701 0.02700 1.21531 D233 -3.01929 0.00049 -0.00001 0.02730 0.02729 -2.99199 D234 -1.17522 0.00000 -0.00001 -0.00344 -0.00345 -1.17867 D235 0.91790 -0.00019 0.00000 -0.00684 -0.00685 0.91105 D236 3.04034 -0.00002 0.00000 -0.00331 -0.00331 3.03703 D237 3.02651 0.00010 -0.00001 -0.00083 -0.00085 3.02567 D238 -1.16356 -0.00010 0.00000 -0.00424 -0.00425 -1.16780 D239 0.95888 0.00008 0.00000 -0.00071 -0.00071 0.95818 D240 1.00544 -0.00012 0.00000 -0.00556 -0.00557 0.99987 D241 3.09855 -0.00032 0.00000 -0.00897 -0.00897 3.08958 D242 -1.06219 -0.00014 0.00001 -0.00544 -0.00543 -1.06762 D243 1.12803 0.00108 -0.00002 0.04746 0.04744 1.17548 D244 -1.02296 0.00106 -0.00002 0.04769 0.04768 -0.97528 D245 -3.07784 0.00106 -0.00002 0.04682 0.04681 -3.03104 D246 3.11722 0.00003 0.00001 0.00372 0.00374 3.12096 D247 0.02667 -0.00003 -0.00001 -0.00346 -0.00348 0.02319 D248 -1.06077 -0.00002 0.00000 0.00116 0.00116 -1.05962 D249 1.04936 0.00005 0.00000 0.00031 0.00031 1.04967 D250 3.13454 0.00000 0.00000 0.00062 0.00062 3.13517 Item Value Threshold Converged? Maximum Force 0.035983 0.000450 NO RMS Force 0.002813 0.000300 NO Maximum Displacement 0.550076 0.001800 NO RMS Displacement 0.090990 0.001200 NO Predicted change in Energy=-3.345839D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:51:36 2014, MaxMem= 1048576000 cpu: 3.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.580260 0.704913 1.908845 2 6 0 -4.573969 -0.611232 -0.083690 3 6 0 -6.003957 -0.144419 -0.329567 4 6 0 -6.748844 -0.141646 1.026909 5 6 0 -5.896303 0.507939 2.084901 6 1 0 -6.502302 -0.850754 -1.003495 7 1 0 -7.678066 0.426085 0.896648 8 1 0 -6.367461 0.813169 3.011669 9 1 0 -4.577591 -1.595380 0.386966 10 8 0 -3.897876 0.310246 0.785568 11 8 0 -3.770068 -0.618059 -1.236831 12 8 0 -5.949270 1.168557 -0.904241 13 1 0 -6.842237 1.402526 -1.202712 14 8 0 -7.171244 -1.456673 1.374142 15 1 0 -6.455560 -1.896463 1.861333 16 6 0 -3.585867 1.235659 2.922583 17 8 0 -3.833050 2.374440 3.590850 18 8 0 -2.545394 0.647600 3.095393 19 6 0 -5.020399 3.169633 3.449552 20 1 0 -4.741410 4.166407 3.792718 21 1 0 -5.363184 3.211594 2.412355 22 1 0 -5.818091 2.779899 4.088470 23 6 0 -2.520558 -1.536250 -3.070068 24 6 0 -0.809989 -0.774306 -1.532885 25 6 0 -1.154714 -1.795740 -0.427432 26 6 0 -2.363115 -2.653298 -0.868412 27 6 0 -3.315137 -1.881857 -1.782547 28 1 0 -2.572626 -2.400476 -3.737921 29 1 0 -1.427224 -1.245843 0.478220 30 1 0 -1.962036 -3.479085 -1.478194 31 1 0 -4.184487 -2.496612 -2.035859 32 1 0 -1.383741 0.140262 -1.373478 33 8 0 -1.145519 -1.303027 -2.831561 34 8 0 0.549141 -0.520969 -1.516389 35 8 0 -0.082507 -2.637257 -0.044073 36 1 0 0.350419 -2.974538 -0.846016 37 8 0 -3.077593 -3.179238 0.237265 38 1 0 -2.439276 -3.652199 0.799054 39 6 0 -3.183182 -0.349679 -3.782961 40 8 0 -4.225878 -0.769761 -4.501017 41 8 0 -2.835235 0.811053 -3.674634 42 6 0 1.348431 1.709886 -1.021542 43 6 0 3.189553 0.161218 -0.575209 44 6 0 3.518399 0.381491 -2.053344 45 6 0 2.263589 0.376493 -2.955669 46 6 0 0.995137 0.704927 -2.144678 47 1 0 1.820796 2.580554 -1.500973 48 1 0 4.179330 -0.432175 -2.375355 49 1 0 2.423206 1.176959 -3.683308 50 1 0 0.214903 1.096615 -2.796852 51 1 0 2.788181 -0.839102 -0.397063 52 8 0 2.231392 1.128053 -0.081773 53 8 0 4.373860 0.347391 0.146106 54 8 0 4.131104 1.655220 -2.216419 55 1 0 4.871008 1.689799 -1.585559 56 8 0 2.098389 -0.805739 -3.703743 57 1 0 1.781462 -1.489041 -3.090910 58 6 0 0.045275 2.240766 -0.395889 59 8 0 -0.277273 2.212298 0.886099 60 8 0 -0.792084 2.692200 -1.173550 61 6 0 0.555190 1.862134 2.032291 62 1 0 1.345158 2.603273 2.148694 63 1 0 -0.135444 1.906886 2.872810 64 1 0 0.979801 0.870460 1.925351 65 6 0 5.836440 -1.339600 1.118121 66 6 0 7.278491 0.304016 2.044271 67 6 0 6.120802 1.277469 2.324145 68 6 0 4.799810 0.497563 2.497218 69 6 0 4.596274 -0.466671 1.313791 70 1 0 5.953601 -1.961557 2.019360 71 1 0 6.023091 1.932272 1.452538 72 1 0 4.853896 -0.082425 3.424585 73 1 0 3.715907 -1.090471 1.495423 74 1 0 8.179756 0.853205 1.755544 75 8 0 7.003562 -0.541518 0.937494 76 8 0 7.484602 -0.420905 3.239659 77 1 0 8.336412 -0.883161 3.179070 78 8 0 6.423501 2.116757 3.415237 79 1 0 6.647247 1.535139 4.162186 80 8 0 3.675761 1.345101 2.625344 81 1 0 3.572670 1.782110 1.761768 82 6 0 5.705067 -2.293788 -0.066374 83 8 0 6.879169 -2.833058 -0.396906 84 8 0 4.647000 -2.560142 -0.604597 85 6 0 6.852975 -3.772265 -1.492243 86 1 0 6.206903 -4.619491 -1.249928 87 1 0 6.486352 -3.285184 -2.398852 88 1 0 7.884900 -4.096795 -1.619986 89 6 0 -4.988936 0.243560 -5.194501 90 1 0 -4.329973 0.853250 -5.815127 91 1 0 -5.706536 -0.300088 -5.806982 92 1 0 -5.506666 0.877820 -4.469292 93 19 0 -3.313341 2.282438 -1.397770 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0852298 0.0296188 0.0261781 Leave Link 202 at Thu Oct 23 03:51:36 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9013.5554084279 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 03:51:36 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= 883 RedAO= T EigKep= 1.06D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 739 743 753 757 764 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 03:51:39 2014, MaxMem= 1048576000 cpu: 23.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 03:51:39 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= 0.004011 0.003348 -0.024745 Rot= 0.999997 0.002324 0.000543 0.000345 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.86053023665 Leave Link 401 at Thu Oct 23 03:51:58 2014, MaxMem= 1048576000 cpu: 150.7 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.02332340266 DIIS: error= 3.45D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.02332340266 IErMin= 1 ErrMin= 3.45D-03 ErrMax= 3.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-02 BMatP= 2.20D-02 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.45D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.887 Goal= None Shift= 0.000 GapD= 0.887 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.90D-04 MaxDP=2.70D-02 OVMax= 3.84D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.90D-04 CP: 1.00D+00 E= -3496.06425313602 Delta-E= -0.040929733359 Rises=F Damp=F DIIS: error= 6.44D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.06425313602 IErMin= 2 ErrMin= 6.44D-04 ErrMax= 6.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-04 BMatP= 2.20D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.44D-03 Coeff-Com: -0.465D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.462D-01 0.105D+01 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=6.89D-05 MaxDP=6.83D-03 DE=-4.09D-02 OVMax= 1.59D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 6.70D-05 CP: 1.00D+00 1.06D+00 E= -3496.06383462314 Delta-E= 0.000418512882 Rises=F Damp=F DIIS: error= 1.02D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.06425313602 IErMin= 2 ErrMin= 6.44D-04 ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-03 BMatP= 6.01D-04 IDIUse=3 WtCom= 2.39D-01 WtEn= 7.61D-01 Coeff-Com: -0.493D-01 0.674D+00 0.375D+00 Coeff-En: 0.000D+00 0.628D+00 0.372D+00 Coeff: -0.118D-01 0.639D+00 0.373D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=4.54D-05 MaxDP=5.94D-03 DE= 4.19D-04 OVMax= 1.35D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.95D-05 CP: 1.00D+00 1.07D+00 3.93D-01 E= -3496.06492906211 Delta-E= -0.001094438972 Rises=F Damp=F DIIS: error= 2.71D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.06492906211 IErMin= 4 ErrMin= 2.71D-04 ErrMax= 2.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-05 BMatP= 6.01D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.71D-03 Coeff-Com: -0.211D-01 0.230D+00 0.231D+00 0.560D+00 Coeff-En: 0.000D+00 0.000D+00 0.333D-01 0.967D+00 Coeff: -0.210D-01 0.230D+00 0.230D+00 0.561D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=1.94D-03 DE=-1.09D-03 OVMax= 3.28D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.53D-06 CP: 1.00D+00 1.08D+00 4.65D-01 6.46D-01 E= -3496.06499724446 Delta-E= -0.000068182351 Rises=F Damp=F DIIS: error= 8.53D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.06499724446 IErMin= 5 ErrMin= 8.53D-05 ErrMax= 8.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-05 BMatP= 9.66D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.705D-02 0.651D-01 0.998D-01 0.351D+00 0.491D+00 Coeff: -0.705D-02 0.651D-01 0.998D-01 0.351D+00 0.491D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=3.78D-06 MaxDP=6.29D-04 DE=-6.82D-05 OVMax= 5.93D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.32D-06 CP: 1.00D+00 1.08D+00 4.70D-01 7.18D-01 6.51D-01 E= -3496.06500684428 Delta-E= -0.000009599818 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.06500684428 IErMin= 6 ErrMin= 1.79D-05 ErrMax= 1.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-07 BMatP= 1.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.805D-03 0.177D-02 0.192D-01 0.992D-01 0.228D+00 0.653D+00 Coeff: -0.805D-03 0.177D-02 0.192D-01 0.992D-01 0.228D+00 0.653D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=1.59D-04 DE=-9.60D-06 OVMax= 1.74D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.55D-07 CP: 1.00D+00 1.08D+00 4.75D-01 7.36D-01 6.85D-01 CP: 7.29D-01 E= -3496.06500721614 Delta-E= -0.000000371861 Rises=F Damp=F DIIS: error= 6.23D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.06500721614 IErMin= 7 ErrMin= 6.23D-06 ErrMax= 6.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-07 BMatP= 5.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D-03-0.725D-02-0.243D-03 0.198D-01 0.839D-01 0.399D+00 Coeff-Com: 0.505D+00 Coeff: 0.353D-03-0.725D-02-0.243D-03 0.198D-01 0.839D-01 0.399D+00 Coeff: 0.505D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=4.79D-07 MaxDP=5.93D-05 DE=-3.72D-07 OVMax= 1.15D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.98D-07 CP: 1.00D+00 1.08D+00 4.75D-01 7.37D-01 6.98D-01 CP: 7.86D-01 5.57D-01 E= -3496.06500732680 Delta-E= -0.000000110660 Rises=F Damp=F DIIS: error= 3.16D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.06500732680 IErMin= 8 ErrMin= 3.16D-06 ErrMax= 3.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 1.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-03-0.487D-02-0.246D-02 0.759D-03 0.262D-01 0.173D+00 Coeff-Com: 0.317D+00 0.490D+00 Coeff: 0.317D-03-0.487D-02-0.246D-02 0.759D-03 0.262D-01 0.173D+00 Coeff: 0.317D+00 0.490D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=1.71D-07 MaxDP=2.03D-05 DE=-1.11D-07 OVMax= 3.42D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.06D-07 CP: 1.00D+00 1.08D+00 4.75D-01 7.38D-01 7.01D-01 CP: 7.98D-01 6.33D-01 6.31D-01 E= -3496.06500734239 Delta-E= -0.000000015587 Rises=F Damp=F DIIS: error= 8.48D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.06500734239 IErMin= 9 ErrMin= 8.48D-07 ErrMax= 8.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-09 BMatP= 1.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-03-0.142D-02-0.119D-02-0.243D-02 0.162D-02 0.322D-01 Coeff-Com: 0.905D-01 0.250D+00 0.631D+00 Coeff: 0.108D-03-0.142D-02-0.119D-02-0.243D-02 0.162D-02 0.322D-01 Coeff: 0.905D-01 0.250D+00 0.631D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=4.77D-08 MaxDP=6.13D-06 DE=-1.56D-08 OVMax= 6.79D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.75D-08 CP: 1.00D+00 1.08D+00 4.75D-01 7.38D-01 7.01D-01 CP: 8.03D-01 6.43D-01 6.90D-01 8.29D-01 E= -3496.06500734331 Delta-E= -0.000000000922 Rises=F Damp=F DIIS: error= 3.43D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.06500734331 IErMin=10 ErrMin= 3.43D-07 ErrMax= 3.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-10 BMatP= 1.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-04-0.170D-03-0.351D-03-0.145D-02-0.233D-02-0.341D-02 Coeff-Com: 0.108D-01 0.802D-01 0.366D+00 0.551D+00 Coeff: 0.211D-04-0.170D-03-0.351D-03-0.145D-02-0.233D-02-0.341D-02 Coeff: 0.108D-01 0.802D-01 0.366D+00 0.551D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=2.14D-08 MaxDP=2.68D-06 DE=-9.22D-10 OVMax= 5.07D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.43D-08 CP: 1.00D+00 1.08D+00 4.75D-01 7.38D-01 7.02D-01 CP: 8.03D-01 6.45D-01 7.14D-01 8.75D-01 6.66D-01 E= -3496.06500734298 Delta-E= 0.000000000327 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.06500734331 IErMin=11 ErrMin= 1.43D-07 ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-11 BMatP= 2.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-05 0.905D-04-0.596D-04-0.564D-03-0.162D-02-0.617D-02 Coeff-Com: -0.496D-02 0.170D-01 0.145D+00 0.343D+00 0.509D+00 Coeff: -0.154D-05 0.905D-04-0.596D-04-0.564D-03-0.162D-02-0.617D-02 Coeff: -0.496D-02 0.170D-01 0.145D+00 0.343D+00 0.509D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=8.39D-09 MaxDP=9.43D-07 DE= 3.27D-10 OVMax= 2.03D-06 SCF Done: E(RB3LYP) = -3496.06500734 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0075 KE= 3.470107420148D+03 PE=-2.619968615176D+04 EE= 1.021995831585D+04 Leave Link 502 at Thu Oct 23 03:57:01 2014, MaxMem= 1048576000 cpu: 2421.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 03:57:02 2014, MaxMem= 1048576000 cpu: 5.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 03:57:02 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 03:58:22 2014, MaxMem= 1048576000 cpu: 638.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.30236796D+00 1.23177606D-01-1.45178260D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001230253 -0.001863029 0.001975715 2 6 0.002461917 -0.001439777 -0.000330815 3 6 0.000526683 0.000961049 -0.000887315 4 6 -0.000006296 -0.000495506 0.000187796 5 6 -0.000170736 0.000523621 -0.000942686 6 1 0.000095415 -0.000296122 -0.000379005 7 1 -0.000025095 0.000915380 0.000179983 8 1 -0.000229117 -0.001055139 0.000301145 9 1 -0.000671170 -0.001307753 0.001410376 10 8 -0.000201744 0.001806886 -0.001927730 11 8 -0.003043687 0.000481169 -0.000395765 12 8 0.001644294 -0.000338697 -0.000676799 13 1 0.000353467 0.000144022 0.000512815 14 8 0.000714305 -0.000159919 -0.000538664 15 1 -0.000665425 0.000554303 0.000522708 16 6 -0.001336240 0.001894556 -0.002078082 17 8 -0.000673164 -0.001348401 0.002208977 18 8 0.001969655 -0.000260576 -0.000137749 19 6 0.000177448 0.000418475 -0.000588841 20 1 0.000035720 -0.000024948 -0.000079813 21 1 0.000069749 0.000136494 0.000070460 22 1 0.000024782 0.000238108 0.000115023 23 6 -0.000896548 0.000656489 0.000323026 24 6 -0.001390831 -0.000311302 -0.001212406 25 6 -0.000419786 -0.000326599 0.000662522 26 6 0.001193266 -0.000158184 0.000941716 27 6 0.001001382 0.001439521 0.001980833 28 1 0.000005947 -0.000331646 -0.000163835 29 1 -0.000457204 0.000541110 0.000051239 30 1 -0.000243988 0.000151996 -0.000863483 31 1 -0.000480242 0.000003857 -0.000179711 32 1 -0.000156524 0.000588544 -0.000497634 33 8 0.001914659 -0.000439316 0.000610504 34 8 0.000092648 -0.000677285 -0.001951911 35 8 -0.000321345 -0.000694625 0.000517480 36 1 0.000004791 0.000331407 0.000456570 37 8 -0.000883501 -0.000665071 -0.000023317 38 1 0.000243352 0.000863384 -0.000424729 39 6 -0.000531815 -0.000336235 0.001274525 40 8 0.000574479 0.000458632 -0.001006642 41 8 -0.000412613 0.000940943 0.000642632 42 6 -0.000227781 -0.000062170 -0.001636593 43 6 -0.000224056 -0.000673812 0.000670135 44 6 0.000130175 0.000899959 -0.000115880 45 6 -0.000547114 0.000070327 0.000040363 46 6 0.000792586 -0.000018247 0.002108123 47 1 -0.000140846 0.000336047 -0.000204421 48 1 0.000316999 -0.000258611 -0.000117536 49 1 -0.000473726 0.000511401 -0.000222449 50 1 -0.000797944 0.000089770 -0.000040522 51 1 -0.000210776 -0.000067770 -0.000260961 52 8 0.000397631 0.001671420 0.001870101 53 8 0.000172860 -0.000753500 -0.001145741 54 8 0.000545623 -0.000301615 -0.000111648 55 1 -0.000474073 0.000175464 -0.000068671 56 8 0.001411439 -0.000479254 0.000390774 57 1 -0.001478333 0.000572146 -0.000335516 58 6 0.000887886 -0.002359994 0.002208039 59 8 0.000354630 -0.000104388 0.000370928 60 8 0.000315119 0.001099861 -0.001550680 61 6 0.000133934 0.000962090 -0.000658690 62 1 0.000533353 -0.000135108 -0.000077437 63 1 -0.000330051 -0.000660870 -0.000234843 64 1 0.000436517 -0.000730139 -0.000555551 65 6 0.000671590 0.000436543 0.000062432 66 6 -0.000388653 0.000491958 -0.000218098 67 6 0.000197735 -0.000411689 0.000416228 68 6 -0.000665742 0.000142621 -0.000467535 69 6 -0.000769344 0.001690354 0.001113739 70 1 -0.000081450 -0.000357202 0.000144917 71 1 0.000186715 0.000374447 -0.000085086 72 1 -0.000423134 -0.000423824 0.000135659 73 1 -0.000084646 -0.000423257 0.000056097 74 1 0.000237486 0.000145344 -0.000270000 75 8 0.000531440 -0.000816764 0.000966288 76 8 0.000435094 -0.000395381 -0.000106679 77 1 -0.000492342 0.000110868 -0.000103603 78 8 -0.000598629 -0.000210536 0.000596477 79 1 0.000502393 0.000151390 -0.000563975 80 8 0.001176223 0.001409413 0.000612350 81 1 -0.001362876 -0.000954132 -0.000445122 82 6 0.000253098 0.001031242 -0.000506621 83 8 -0.000209380 -0.000536247 -0.000622569 84 8 0.000149213 -0.000915779 0.000150465 85 6 -0.000099696 0.000173906 0.000187110 86 1 0.000003118 -0.000054476 -0.000033178 87 1 0.000005506 -0.000003806 -0.000061051 88 1 0.000045313 0.000108324 0.000151514 89 6 0.000098608 0.000099894 0.000208052 90 1 0.000084908 -0.000010200 -0.000108957 91 1 0.000095892 -0.000215173 0.000090534 92 1 -0.000058976 0.000026657 -0.000167020 93 19 -0.002080656 -0.001967322 -0.001112807 ------------------------------------------------------------------- Cartesian Forces: Max 0.003043687 RMS 0.000803836 Leave Link 716 at Thu Oct 23 03:58:22 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.017041275 RMS 0.001517993 Search for a local minimum. Step number 15 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15180D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 13 12 14 15 DE= -3.63D-03 DEPred=-3.35D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.11D-01 DXNew= 1.5000D-01 1.2317D+00 Trust test= 1.09D+00 RLast= 4.11D-01 DXMaxT set to 1.50D-01 ITU= 1 0 -1 0 -1 1 1 0 -1 0 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00298 0.00322 0.00363 0.00389 Eigenvalues --- 0.00483 0.00533 0.00558 0.00643 0.00655 Eigenvalues --- 0.00769 0.00825 0.00879 0.00911 0.01097 Eigenvalues --- 0.01127 0.01205 0.01220 0.01332 0.01348 Eigenvalues --- 0.01435 0.01473 0.01490 0.01503 0.01504 Eigenvalues --- 0.01511 0.01522 0.01546 0.01550 0.01569 Eigenvalues --- 0.01637 0.01655 0.01669 0.01703 0.01708 Eigenvalues --- 0.01712 0.01722 0.01756 0.01857 0.02031 Eigenvalues --- 0.02204 0.02261 0.02333 0.02429 0.02789 Eigenvalues --- 0.02807 0.03106 0.03167 0.03223 0.03240 Eigenvalues --- 0.03749 0.04169 0.04201 0.04249 0.04309 Eigenvalues --- 0.04349 0.04481 0.04523 0.04601 0.04764 Eigenvalues --- 0.04799 0.04813 0.04875 0.04951 0.05034 Eigenvalues --- 0.05126 0.05151 0.05268 0.05295 0.05373 Eigenvalues --- 0.05447 0.05574 0.05601 0.05648 0.05772 Eigenvalues --- 0.05960 0.06203 0.06256 0.06344 0.06447 Eigenvalues --- 0.06555 0.06576 0.06745 0.06894 0.06932 Eigenvalues --- 0.06996 0.07074 0.07088 0.07171 0.07273 Eigenvalues --- 0.07332 0.07623 0.07641 0.07820 0.08206 Eigenvalues --- 0.08273 0.09107 0.09246 0.09514 0.09718 Eigenvalues --- 0.10132 0.10278 0.10311 0.10365 0.10376 Eigenvalues --- 0.10511 0.10775 0.10788 0.10792 0.10972 Eigenvalues --- 0.11190 0.11264 0.11804 0.11884 0.13380 Eigenvalues --- 0.14291 0.14634 0.15108 0.15370 0.15906 Eigenvalues --- 0.15977 0.15981 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16018 0.16035 0.16114 0.16164 Eigenvalues --- 0.16220 0.16537 0.16739 0.17179 0.17309 Eigenvalues --- 0.17855 0.17982 0.18431 0.18747 0.18916 Eigenvalues --- 0.19319 0.19359 0.19770 0.19985 0.19995 Eigenvalues --- 0.20099 0.20432 0.20567 0.21301 0.22572 Eigenvalues --- 0.23208 0.23623 0.23839 0.24520 0.24629 Eigenvalues --- 0.24674 0.24912 0.24985 0.24993 0.24996 Eigenvalues --- 0.24997 0.24999 0.25013 0.25131 0.25351 Eigenvalues --- 0.25412 0.25655 0.25683 0.26043 0.26084 Eigenvalues --- 0.26325 0.26365 0.26470 0.26615 0.26733 Eigenvalues --- 0.27064 0.27310 0.28127 0.28823 0.29372 Eigenvalues --- 0.29606 0.29974 0.31160 0.31362 0.31471 Eigenvalues --- 0.31529 0.31556 0.31578 0.31619 0.31680 Eigenvalues --- 0.31728 0.31827 0.31885 0.31904 0.31927 Eigenvalues --- 0.31955 0.32003 0.32022 0.32059 0.32104 Eigenvalues --- 0.32127 0.33603 0.33744 0.33821 0.34039 Eigenvalues --- 0.34079 0.34162 0.34178 0.34206 0.34226 Eigenvalues --- 0.34230 0.34296 0.34375 0.34446 0.34470 Eigenvalues --- 0.39741 0.39895 0.40130 0.40648 0.40866 Eigenvalues --- 0.41272 0.41291 0.41397 0.41731 0.42416 Eigenvalues --- 0.42734 0.43288 0.43357 0.43500 0.43631 Eigenvalues --- 0.43801 0.43980 0.44954 0.45098 0.45560 Eigenvalues --- 0.45650 0.45725 0.45857 0.45904 0.46023 Eigenvalues --- 0.47345 0.47834 0.51983 0.52720 0.53360 Eigenvalues --- 0.54661 0.55243 0.56648 0.57661 0.57672 Eigenvalues --- 0.57739 0.57822 0.58008 0.58141 0.58198 Eigenvalues --- 0.61056 0.71710 0.80523 0.96196 0.97003 Eigenvalues --- 1.01457 1.66401 3.36461 RFO step: Lambda=-3.98757832D-03 EMin= 2.25187035D-03 Quartic linear search produced a step of 0.72351. Iteration 1 RMS(Cart)= 0.29607180 RMS(Int)= 0.00670521 Iteration 2 RMS(Cart)= 0.02605274 RMS(Int)= 0.00025215 Iteration 3 RMS(Cart)= 0.00025208 RMS(Int)= 0.00023927 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00023927 ITry= 1 IFail=0 DXMaxC= 1.90D+00 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53658 0.00056 0.00116 0.00089 0.00230 2.53888 R2 2.59324 0.00001 -0.00009 -0.00061 -0.00075 2.59249 R3 2.86477 0.00022 0.00260 0.00029 0.00289 2.86766 R4 2.88035 -0.00225 -0.00384 -0.00488 -0.00876 2.87160 R5 2.06151 0.00179 0.00061 0.00235 0.00296 2.06448 R6 2.71347 0.00024 -0.00059 0.00244 0.00143 2.71490 R7 2.65642 -0.00393 -0.00330 -0.00272 -0.00601 2.65040 R8 2.92443 0.00018 -0.00013 0.00253 0.00234 2.92677 R9 2.07133 0.00038 0.00037 0.00167 0.00204 2.07337 R10 2.71039 -0.00004 0.00025 -0.00186 -0.00161 2.70878 R11 2.84599 -0.00005 0.00137 0.00014 0.00182 2.84781 R12 2.07245 0.00047 0.00044 0.00235 0.00279 2.07525 R13 2.69131 -0.00038 0.00008 -0.00058 -0.00050 2.69081 R14 2.04759 0.00006 0.00054 0.00035 0.00089 2.04848 R15 2.73975 -0.00169 0.00044 0.00002 0.00045 2.74020 R16 1.83334 -0.00045 -0.00085 -0.00119 -0.00204 1.83130 R17 1.83505 -0.00048 -0.00099 -0.00153 -0.00252 1.83253 R18 2.53850 0.00044 -0.00392 -0.00051 -0.00443 2.53407 R19 2.28200 0.00180 -0.00044 0.00336 0.00292 2.28492 R20 2.71364 0.00022 -0.00165 0.00030 -0.00134 2.71230 R21 2.06072 -0.00004 -0.00036 -0.00006 -0.00042 2.06030 R22 2.06581 -0.00008 0.00006 -0.00005 0.00002 2.06583 R23 2.06700 -0.00004 -0.00034 -0.00030 -0.00064 2.06636 R24 2.93274 -0.00132 0.00218 0.00172 0.00392 2.93666 R25 2.06631 0.00036 0.00016 0.00154 0.00170 2.06802 R26 2.67382 -0.00067 0.00091 0.00323 0.00430 2.67812 R27 2.90012 0.00037 -0.00182 -0.00162 -0.00344 2.89668 R28 2.91789 0.00105 -0.00275 0.00410 0.00140 2.91929 R29 2.06234 0.00050 0.00105 0.00117 0.00222 2.06456 R30 2.72454 -0.00187 0.00015 -0.00384 -0.00365 2.72089 R31 2.61281 -0.00163 -0.00384 -0.00176 -0.00560 2.60720 R32 2.92151 -0.00203 -0.00612 -0.00493 -0.01114 2.91037 R33 2.06738 0.00043 0.00047 0.00216 0.00264 2.07001 R34 2.67564 0.00024 -0.00097 -0.00053 -0.00149 2.67415 R35 2.88894 -0.00112 -0.00062 0.00807 0.00727 2.89621 R36 2.08266 0.00027 0.00019 0.00132 0.00151 2.08418 R37 2.67889 -0.00010 -0.00043 -0.00040 -0.00083 2.67806 R38 2.06825 0.00042 0.00049 0.00227 0.00275 2.07100 R39 2.73618 -0.00176 -0.00119 0.00170 0.00051 2.73669 R40 1.83634 -0.00049 -0.00102 -0.00142 -0.00244 1.83390 R41 1.83872 -0.00050 -0.00092 -0.00107 -0.00199 1.83673 R42 2.52071 -0.00020 -0.00059 -0.00043 -0.00102 2.51969 R43 2.29903 0.00084 0.00005 0.00092 0.00096 2.29999 R44 2.73194 -0.00020 0.00117 0.00032 0.00149 2.73344 R45 2.92523 -0.00453 -0.00170 -0.00477 -0.00645 2.91877 R46 2.07960 0.00029 0.00010 0.00132 0.00141 2.08101 R47 2.67336 -0.00086 0.00222 0.00140 0.00360 2.67696 R48 2.91011 -0.00221 0.00624 -0.00121 0.00504 2.91515 R49 2.89168 0.00148 -0.00135 0.00397 0.00263 2.89431 R50 2.06446 0.00010 0.00080 0.00213 0.00293 2.06739 R51 2.73607 -0.00002 0.00085 0.00159 0.00242 2.73850 R52 2.64396 -0.00054 -0.00317 -0.00164 -0.00480 2.63915 R53 2.92069 0.00190 -0.00213 0.00314 0.00100 2.92170 R54 2.07231 0.00042 0.00123 0.00270 0.00393 2.07624 R55 2.68872 -0.00006 -0.00030 -0.00088 -0.00117 2.68755 R56 2.91198 -0.00076 -0.00091 -0.00437 -0.00528 2.90670 R57 2.06636 0.00045 0.00057 0.00219 0.00276 2.06912 R58 2.66215 -0.00010 -0.00081 -0.00078 -0.00159 2.66056 R59 2.05929 0.00063 0.00119 0.00315 0.00434 2.06364 R60 2.72255 0.00034 -0.00032 0.00130 0.00098 2.72353 R61 1.83861 -0.00040 -0.00085 -0.00127 -0.00212 1.83649 R62 1.83499 -0.00013 -0.00098 -0.00071 -0.00169 1.83330 R63 2.49869 -0.00139 -0.00045 -0.00033 -0.00078 2.49791 R64 2.32192 0.00162 -0.00069 0.00207 0.00150 2.32342 R65 6.62370 0.00165 0.02488 0.01788 0.04259 6.66629 R66 2.75755 -0.00062 -0.00063 -0.00295 -0.00358 2.75397 R67 4.84556 0.00067 0.02689 0.02031 0.04738 4.89294 R68 2.05875 0.00029 -0.00075 0.00079 0.00004 2.05879 R69 2.05750 0.00000 0.00067 0.00006 0.00073 2.05824 R70 2.04854 0.00089 -0.00090 0.00193 0.00103 2.04957 R71 2.88968 0.00106 -0.00088 0.00156 0.00067 2.89034 R72 2.08109 0.00031 0.00044 0.00140 0.00184 2.08293 R73 2.69360 -0.00017 0.00017 -0.00009 0.00009 2.69368 R74 2.88501 0.00068 0.00119 0.00122 0.00241 2.88742 R75 2.90685 0.00016 0.00086 0.00174 0.00262 2.90947 R76 2.06772 0.00034 0.00012 0.00171 0.00183 2.06955 R77 2.68279 -0.00035 -0.00149 -0.00191 -0.00339 2.67940 R78 2.67043 -0.00004 0.00028 0.00055 0.00083 2.67126 R79 2.91730 0.00031 0.00013 0.00094 0.00106 2.91837 R80 2.06838 0.00028 0.00019 0.00109 0.00128 2.06965 R81 2.66345 -0.00003 -0.00003 -0.00014 -0.00017 2.66328 R82 2.91022 0.00003 -0.00017 0.00087 0.00070 2.91092 R83 2.06951 0.00032 0.00033 0.00165 0.00198 2.07148 R84 2.67129 0.00044 -0.00055 -0.00037 -0.00092 2.67036 R85 2.06764 0.00032 0.00061 0.00165 0.00226 2.06990 R86 1.83501 -0.00048 -0.00067 -0.00139 -0.00207 1.83295 R87 1.83826 -0.00041 -0.00092 -0.00123 -0.00215 1.83611 R88 1.83932 0.00011 -0.00025 -0.00013 -0.00038 1.83895 R89 2.52020 -0.00001 0.00015 0.00118 0.00134 2.52154 R90 2.29906 0.00000 -0.00035 -0.00012 -0.00047 2.29858 R91 2.72708 -0.00033 -0.00021 -0.00202 -0.00222 2.72486 R92 2.06484 0.00003 0.00000 0.00018 0.00018 2.06502 R93 2.06456 0.00005 -0.00001 0.00021 0.00020 2.06477 R94 2.05842 -0.00001 -0.00004 0.00018 0.00014 2.05856 R95 2.06243 0.00011 -0.00003 0.00022 0.00018 2.06261 R96 2.05766 -0.00001 -0.00017 -0.00009 -0.00026 2.05740 R97 2.06686 -0.00007 -0.00006 -0.00006 -0.00013 2.06674 A1 2.15639 -0.00096 -0.00504 -0.00918 -0.01554 2.14085 A2 2.22280 0.00098 0.00157 0.00560 0.00775 2.23055 A3 1.89851 0.00001 0.00281 0.00405 0.00755 1.90606 A4 1.92066 0.00155 -0.00329 0.00796 0.00493 1.92560 A5 1.92075 0.00023 -0.00456 -0.00814 -0.01445 1.90630 A6 1.98852 -0.00204 0.00448 -0.00451 0.00032 1.98884 A7 1.89581 -0.00062 -0.00216 -0.00133 -0.00326 1.89255 A8 1.92990 0.00125 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-0.00156 0.00774 0.00618 -1.03408 D217 -3.12914 0.00002 -0.00201 0.00427 0.00226 -3.12688 D218 1.04656 0.00022 0.00101 0.00716 0.00815 1.05471 D219 -2.90021 -0.00010 -0.00720 -0.00727 -0.01447 -2.91468 D220 -0.80093 0.00006 -0.00817 -0.00408 -0.01226 -0.81319 D221 1.24009 -0.00028 -0.00954 -0.00891 -0.01843 1.22166 D222 -0.89007 0.00019 0.00459 0.00413 0.00872 -0.88135 D223 1.19228 0.00004 0.00335 0.00198 0.00533 1.19760 D224 -3.03888 -0.00007 0.00610 -0.00130 0.00480 -3.03408 D225 1.15834 0.00027 0.00372 0.00719 0.01091 1.16925 D226 -3.04250 0.00012 0.00247 0.00504 0.00751 -3.03498 D227 -0.99047 0.00000 0.00523 0.00176 0.00698 -0.98349 D228 -3.07059 0.00024 0.00574 0.00569 0.01143 -3.05916 D229 -0.98824 0.00009 0.00449 0.00354 0.00803 -0.98021 D230 1.06379 -0.00003 0.00724 0.00026 0.00750 1.07129 D231 -0.95866 0.00034 0.02086 0.02539 0.04626 -0.91240 D232 1.21531 0.00040 0.01954 0.02484 0.04437 1.25968 D233 -2.99199 0.00039 0.01975 0.02447 0.04421 -2.94778 D234 -1.17867 0.00004 -0.00250 0.00475 0.00224 -1.17643 D235 0.91105 -0.00009 -0.00496 -0.00254 -0.00750 0.90354 D236 3.03703 -0.00005 -0.00240 -0.00262 -0.00504 3.03198 D237 3.02567 0.00010 -0.00061 0.00612 0.00551 3.03118 D238 -1.16780 -0.00004 -0.00307 -0.00116 -0.00423 -1.17203 D239 0.95818 0.00001 -0.00051 -0.00125 -0.00177 0.95641 D240 0.99987 0.00023 -0.00403 0.00895 0.00491 1.00478 D241 3.08958 0.00009 -0.00649 0.00166 -0.00483 3.08476 D242 -1.06762 0.00014 -0.00393 0.00158 -0.00237 -1.06999 D243 1.17548 0.00095 0.03433 0.06284 0.09716 1.27263 D244 -0.97528 0.00097 0.03449 0.05902 0.09353 -0.88176 D245 -3.03104 0.00101 0.03386 0.06108 0.09494 -2.93610 D246 3.12096 -0.00017 0.00271 -0.01260 -0.00989 3.11108 D247 0.02319 0.00019 -0.00251 0.01391 0.01139 0.03458 D248 -1.05962 -0.00007 0.00084 -0.00040 0.00043 -1.05919 D249 1.04967 0.00008 0.00022 0.00144 0.00166 1.05133 D250 3.13517 0.00001 0.00045 0.00051 0.00096 3.13612 Item Value Threshold Converged? Maximum Force 0.017041 0.000450 NO RMS Force 0.001518 0.000300 NO Maximum Displacement 1.901816 0.001800 NO RMS Displacement 0.309621 0.001200 NO Predicted change in Energy=-4.785020D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:58:23 2014, MaxMem= 1048576000 cpu: 3.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.078330 0.715070 1.880215 2 6 0 -4.426956 -0.562924 -0.089536 3 6 0 -5.836479 -0.001947 -0.177200 4 6 0 -6.402860 0.050863 1.263337 5 6 0 -5.371383 0.587601 2.221982 6 1 0 -6.462559 -0.673022 -0.778440 7 1 0 -7.281271 0.709890 1.255556 8 1 0 -5.696647 0.851851 3.221708 9 1 0 -4.432137 -1.522372 0.432892 10 8 0 -3.599043 0.351163 0.647359 11 8 0 -3.775318 -0.661458 -1.327581 12 8 0 -5.748840 1.298672 -0.773362 13 1 0 -6.650536 1.614998 -0.934626 14 8 0 -6.902271 -1.225284 1.650076 15 1 0 -6.191227 -1.715804 2.090748 16 6 0 -2.915279 1.109873 2.771426 17 8 0 -3.010404 2.136553 3.628800 18 8 0 -1.882596 0.484073 2.708710 19 6 0 -4.131124 3.028247 3.723230 20 1 0 -3.735013 3.931295 4.188285 21 1 0 -4.547067 3.266023 2.740623 22 1 0 -4.907354 2.603864 4.365916 23 6 0 -2.561698 -1.641886 -3.142159 24 6 0 -0.865938 -0.796651 -1.649947 25 6 0 -1.196288 -1.765522 -0.492953 26 6 0 -2.355266 -2.686817 -0.917087 27 6 0 -3.338890 -1.949004 -1.831965 28 1 0 -2.619169 -2.529256 -3.780022 29 1 0 -1.515595 -1.176412 0.373592 30 1 0 -1.924394 -3.497410 -1.528375 31 1 0 -4.209470 -2.579605 -2.045240 32 1 0 -1.456615 0.115397 -1.536505 33 8 0 -1.183710 -1.396814 -2.919574 34 8 0 0.484748 -0.515939 -1.631348 35 8 0 -0.108824 -2.545220 -0.032522 36 1 0 0.366706 -2.902039 -0.799554 37 8 0 -3.026524 -3.246007 0.198750 38 1 0 -2.349845 -3.659280 0.760899 39 6 0 -3.208292 -0.476256 -3.899045 40 8 0 -4.138330 -0.920497 -4.744936 41 8 0 -2.897583 0.692154 -3.758975 42 6 0 1.199229 1.720798 -1.108982 43 6 0 3.034723 0.180283 -0.625392 44 6 0 3.416025 0.430789 -2.087466 45 6 0 2.193371 0.436806 -3.033769 46 6 0 0.900836 0.724948 -2.251294 47 1 0 1.672378 2.608355 -1.557386 48 1 0 4.094427 -0.374750 -2.400537 49 1 0 2.366102 1.259829 -3.734964 50 1 0 0.117488 1.101326 -2.912533 51 1 0 2.626644 -0.824129 -0.478782 52 8 0 2.060604 1.140084 -0.145903 53 8 0 4.191605 0.353548 0.137522 54 8 0 4.022513 1.711846 -2.204466 55 1 0 4.720121 1.750930 -1.528989 56 8 0 2.060879 -0.728137 -3.813228 57 1 0 1.649020 -1.400954 -3.248546 58 6 0 -0.134127 2.218543 -0.513904 59 8 0 -0.546282 2.050877 0.730792 60 8 0 -0.913664 2.764569 -1.292267 61 6 0 0.201413 1.553695 1.878659 62 1 0 0.969871 2.274357 2.156240 63 1 0 -0.554732 1.477948 2.658917 64 1 0 0.645631 0.586607 1.669511 65 6 0 5.608840 -1.287947 1.214699 66 6 0 6.952480 0.380407 2.240198 67 6 0 5.760127 1.332320 2.446594 68 6 0 4.443516 0.528930 2.524481 69 6 0 4.341300 -0.439934 1.331308 70 1 0 5.676951 -1.920450 2.114830 71 1 0 5.710152 1.993859 1.575180 72 1 0 4.444080 -0.052211 3.453936 73 1 0 3.463576 -1.084336 1.450175 74 1 0 7.862335 0.946162 2.013365 75 8 0 6.771703 -0.469078 1.119452 76 8 0 7.094590 -0.348128 3.443206 77 1 0 7.950819 -0.803616 3.428714 78 8 0 5.971552 2.164705 3.564040 79 1 0 6.193624 1.578349 4.306287 80 8 0 3.298944 1.356146 2.574564 81 1 0 3.197451 1.724529 1.679594 82 6 0 5.562678 -2.224386 0.008213 83 8 0 6.764126 -2.730044 -0.276918 84 8 0 4.536168 -2.523417 -0.571774 85 6 0 6.811305 -3.658007 -1.379563 86 1 0 6.178533 -4.524990 -1.174462 87 1 0 6.473062 -3.171908 -2.297787 88 1 0 7.856850 -3.952501 -1.461878 89 6 0 -4.827070 0.069191 -5.543959 90 1 0 -4.105813 0.687655 -6.081207 91 1 0 -5.444684 -0.499697 -6.236962 92 1 0 -5.450588 0.699089 -4.903204 93 19 0 -3.438570 2.400349 -1.735338 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0833127 0.0319676 0.0278115 Leave Link 202 at Thu Oct 23 03:58:23 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9133.6370151374 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 03:58:23 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= 883 RedAO= T EigKep= 1.04D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 760 770 770 776 780 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 03:58:26 2014, MaxMem= 1048576000 cpu: 23.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 03:58:26 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= -0.013348 0.011889 -0.048248 Rot= 0.999994 0.003072 0.001270 -0.000575 Ang= 0.39 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.84288043855 Leave Link 401 at Thu Oct 23 03:58:46 2014, MaxMem= 1048576000 cpu: 155.4 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.85107140723 DIIS: error= 5.13D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.85107140723 IErMin= 1 ErrMin= 5.13D-03 ErrMax= 5.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-01 BMatP= 1.10D-01 IDIUse=3 WtCom= 9.49D-01 WtEn= 5.13D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.898 Goal= None Shift= 0.000 GapD= 0.898 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.39D-04 MaxDP=5.06D-02 OVMax= 5.26D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.39D-04 CP: 9.98D-01 E= -3496.04360244747 Delta-E= -0.192531040240 Rises=F Damp=F DIIS: error= 1.54D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.04360244747 IErMin= 2 ErrMin= 1.54D-03 ErrMax= 1.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-03 BMatP= 1.10D-01 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.54D-02 Coeff-Com: -0.267D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.263D-01 0.103D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.59D-04 MaxDP=1.79D-02 DE=-1.93D-01 OVMax= 2.07D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.56D-04 CP: 9.98D-01 1.05D+00 E= -3496.03981090904 Delta-E= 0.003791538431 Rises=F Damp=F DIIS: error= 2.53D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.04360244747 IErMin= 2 ErrMin= 1.54D-03 ErrMax= 2.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-02 BMatP= 3.67D-03 IDIUse=3 WtCom= 1.66D-01 WtEn= 8.34D-01 Coeff-Com: -0.470D-01 0.672D+00 0.375D+00 Coeff-En: 0.000D+00 0.669D+00 0.331D+00 Coeff: -0.779D-02 0.669D+00 0.339D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=9.52D-05 MaxDP=1.26D-02 DE= 3.79D-03 OVMax= 2.15D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.27D-05 CP: 9.98D-01 1.07D+00 4.34D-01 E= -3496.04739436508 Delta-E= -0.007583456036 Rises=F Damp=F DIIS: error= 2.59D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.04739436508 IErMin= 4 ErrMin= 2.59D-04 ErrMax= 2.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-04 BMatP= 3.67D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.59D-03 Coeff-Com: -0.217D-01 0.255D+00 0.156D+00 0.611D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.216D-01 0.254D+00 0.156D+00 0.612D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=1.89D-05 MaxDP=2.74D-03 DE=-7.58D-03 OVMax= 3.26D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.67D-05 CP: 9.98D-01 1.08D+00 4.35D-01 7.67D-01 E= -3496.04746189928 Delta-E= -0.000067534205 Rises=F Damp=F DIIS: error= 1.94D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.04746189928 IErMin= 5 ErrMin= 1.94D-04 ErrMax= 1.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-05 BMatP= 1.49D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.94D-03 Coeff-Com: -0.671D-02 0.646D-01 0.450D-01 0.416D+00 0.481D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.332D+00 0.668D+00 Coeff: -0.669D-02 0.645D-01 0.449D-01 0.416D+00 0.482D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=8.87D-06 MaxDP=1.31D-03 DE=-6.75D-05 OVMax= 1.53D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.94D-06 CP: 9.98D-01 1.08D+00 4.39D-01 8.61D-01 6.03D-01 E= -3496.04751727211 Delta-E= -0.000055372824 Rises=F Damp=F DIIS: error= 3.06D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.04751727211 IErMin= 6 ErrMin= 3.06D-05 ErrMax= 3.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-06 BMatP= 7.46D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-02 0.499D-02 0.568D-02 0.138D+00 0.229D+00 0.623D+00 Coeff: -0.111D-02 0.499D-02 0.568D-02 0.138D+00 0.229D+00 0.623D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=2.56D-06 MaxDP=2.65D-04 DE=-5.54D-05 OVMax= 4.83D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.77D-06 CP: 9.98D-01 1.08D+00 4.41D-01 8.78D-01 6.50D-01 CP: 6.91D-01 E= -3496.04751904240 Delta-E= -0.000001770295 Rises=F Damp=F DIIS: error= 1.62D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.04751904240 IErMin= 7 ErrMin= 1.62D-05 ErrMax= 1.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-07 BMatP= 2.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-03-0.607D-02-0.276D-02 0.335D-01 0.830D-01 0.397D+00 Coeff-Com: 0.495D+00 Coeff: 0.211D-03-0.607D-02-0.276D-02 0.335D-01 0.830D-01 0.397D+00 Coeff: 0.495D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=1.60D-04 DE=-1.77D-06 OVMax= 2.45D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.24D-07 CP: 9.98D-01 1.08D+00 4.42D-01 8.83D-01 6.55D-01 CP: 7.75D-01 5.37D-01 E= -3496.04751966689 Delta-E= -0.000000624490 Rises=F Damp=F DIIS: error= 6.80D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.04751966689 IErMin= 8 ErrMin= 6.80D-06 ErrMax= 6.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-08 BMatP= 7.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-03-0.458D-02-0.250D-02 0.544D-02 0.268D-01 0.182D+00 Coeff-Com: 0.312D+00 0.480D+00 Coeff: 0.266D-03-0.458D-02-0.250D-02 0.544D-02 0.268D-01 0.182D+00 Coeff: 0.312D+00 0.480D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=3.66D-07 MaxDP=3.86D-05 DE=-6.24D-07 OVMax= 6.84D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.40D-07 CP: 9.98D-01 1.08D+00 4.42D-01 8.83D-01 6.58D-01 CP: 7.80D-01 6.14D-01 6.35D-01 E= -3496.04751974341 Delta-E= -0.000000076521 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.04751974341 IErMin= 9 ErrMin= 1.45D-06 ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-09 BMatP= 9.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.944D-04-0.131D-02-0.806D-03-0.217D-02 0.101D-02 0.309D-01 Coeff-Com: 0.784D-01 0.237D+00 0.657D+00 Coeff: 0.944D-04-0.131D-02-0.806D-03-0.217D-02 0.101D-02 0.309D-01 Coeff: 0.784D-01 0.237D+00 0.657D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=1.21D-05 DE=-7.65D-08 OVMax= 1.79D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.99D-08 CP: 9.98D-01 1.08D+00 4.42D-01 8.83D-01 6.59D-01 CP: 7.86D-01 6.24D-01 6.92D-01 8.13D-01 E= -3496.04751974821 Delta-E= -0.000000004793 Rises=F Damp=F DIIS: error= 6.84D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.04751974821 IErMin=10 ErrMin= 6.84D-07 ErrMax= 6.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 5.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-04-0.263D-03-0.202D-03-0.186D-02-0.226D-02-0.147D-02 Coeff-Com: 0.129D-01 0.907D-01 0.406D+00 0.496D+00 Coeff: 0.264D-04-0.263D-03-0.202D-03-0.186D-02-0.226D-02-0.147D-02 Coeff: 0.129D-01 0.907D-01 0.406D+00 0.496D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=5.04D-08 MaxDP=5.30D-06 DE=-4.79D-09 OVMax= 6.59D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.35D-08 CP: 9.98D-01 1.08D+00 4.42D-01 8.83D-01 6.59D-01 CP: 7.86D-01 6.25D-01 7.14D-01 8.69D-01 6.56D-01 E= -3496.04751974924 Delta-E= -0.000000001039 Rises=F Damp=F DIIS: error= 2.42D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.04751974924 IErMin=11 ErrMin= 2.42D-07 ErrMax= 2.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-10 BMatP= 1.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-05 0.100D-03 0.321D-04-0.759D-03-0.164D-02-0.721D-02 Coeff-Com: -0.751D-02 0.101D-01 0.129D+00 0.312D+00 0.566D+00 Coeff: -0.187D-05 0.100D-03 0.321D-04-0.759D-03-0.164D-02-0.721D-02 Coeff: -0.751D-02 0.101D-01 0.129D+00 0.312D+00 0.566D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=2.01D-06 DE=-1.04D-09 OVMax= 2.68D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.06D-08 CP: 9.98D-01 1.08D+00 4.42D-01 8.84D-01 6.59D-01 CP: 7.86D-01 6.26D-01 7.18D-01 8.92D-01 7.23D-01 CP: 6.61D-01 E= -3496.04751974933 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 5.55D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.04751974933 IErMin=12 ErrMin= 5.55D-08 ErrMax= 5.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 2.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.338D-05 0.781D-04 0.345D-04-0.245D-03-0.698D-03-0.373D-02 Coeff-Com: -0.524D-02-0.285D-02 0.312D-01 0.120D+00 0.297D+00 0.564D+00 Coeff: -0.338D-05 0.781D-04 0.345D-04-0.245D-03-0.698D-03-0.373D-02 Coeff: -0.524D-02-0.285D-02 0.312D-01 0.120D+00 0.297D+00 0.564D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=5.45D-09 MaxDP=5.64D-07 DE=-8.73D-11 OVMax= 5.91D-07 SCF Done: E(RB3LYP) = -3496.04751975 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0074 KE= 3.470309529589D+03 PE=-2.644046530837D+04 EE= 1.034047124390D+04 Leave Link 502 at Thu Oct 23 04:04:39 2014, MaxMem= 1048576000 cpu: 2812.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 04:04:39 2014, MaxMem= 1048576000 cpu: 5.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 04:04:39 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 04:06:04 2014, MaxMem= 1048576000 cpu: 676.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.82604410D+00 3.24752269D-01-1.42873325D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003223837 0.001159272 -0.001785013 2 6 0.006843697 -0.002635042 -0.002828765 3 6 0.000208319 -0.001650349 -0.000287242 4 6 -0.001022743 0.001188493 0.000167620 5 6 0.000041978 0.001112745 0.001100323 6 1 0.000221758 0.000505195 0.000208926 7 1 0.000349066 0.000625524 0.000305746 8 1 -0.000302380 -0.000936521 -0.000167628 9 1 -0.000838993 -0.001331695 0.000343826 10 8 -0.000319547 0.000536965 0.002182574 11 8 -0.007329754 -0.000462388 -0.000988824 12 8 -0.001276279 0.000461074 0.000151666 13 1 -0.001270000 -0.000090526 0.000344319 14 8 -0.000006944 0.000605553 -0.001057278 15 1 0.000230519 -0.000525145 0.000652839 16 6 -0.012646579 0.000702118 -0.000429582 17 8 0.000352860 -0.003058728 0.000677722 18 8 -0.027425171 -0.020596607 0.008759824 19 6 -0.000574925 0.001750125 -0.000554444 20 1 -0.000208934 0.000163460 -0.000125447 21 1 0.000154149 -0.000342995 0.000059685 22 1 0.000311685 0.000110301 0.000217030 23 6 -0.002139484 -0.001556286 0.000812123 24 6 -0.002257705 0.001740307 0.003472316 25 6 -0.001612550 -0.000071422 0.001447276 26 6 0.000503444 -0.000641014 -0.000268467 27 6 0.002785223 0.001051517 0.003098575 28 1 0.000606232 0.000449685 0.000231050 29 1 0.001073461 -0.000046184 -0.001229934 30 1 -0.000188932 0.000679228 -0.000595481 31 1 -0.000520626 0.001378654 -0.000027669 32 1 0.000037720 -0.000721869 -0.001153733 33 8 0.001167359 -0.000197733 -0.000079997 34 8 0.001373909 -0.001241771 -0.006087426 35 8 0.000552512 -0.000610512 0.001422946 36 1 0.000752701 -0.000198157 -0.000576648 37 8 -0.003763380 0.001334247 -0.000580072 38 1 0.001232510 0.000424679 0.000116881 39 6 0.002063970 -0.001316535 -0.003404869 40 8 -0.000048613 0.000761427 0.001203076 41 8 -0.001896582 0.002767207 0.000146019 42 6 -0.000186721 0.002992830 0.001886920 43 6 -0.000312470 -0.001462236 0.000684213 44 6 0.000477163 -0.000162995 -0.000167899 45 6 -0.000979872 0.000488007 -0.000415100 46 6 0.000282960 0.000746144 0.003272214 47 1 -0.000877563 -0.000519969 0.000238722 48 1 -0.000377169 0.000696014 0.000190014 49 1 -0.000452396 0.000024765 0.000485738 50 1 0.000166209 -0.000808319 0.000205109 51 1 0.000405711 0.001146935 -0.000540495 52 8 0.001001708 0.001623958 -0.001837833 53 8 0.000485809 0.000581100 0.000372601 54 8 0.000056925 -0.000288421 -0.000576585 55 1 0.000534852 0.000193679 0.000525691 56 8 0.001325619 -0.000206645 -0.000634268 57 1 -0.001256504 -0.000730865 0.000419225 58 6 -0.001403426 -0.002341868 0.002718405 59 8 0.001362994 0.001303997 -0.002809066 60 8 0.000156224 0.001015545 -0.003623283 61 6 0.016146471 0.011718893 0.002961060 62 1 0.002436095 0.000364008 -0.003605477 63 1 0.019735693 0.006587529 -0.005567951 64 1 -0.000505016 -0.000670230 -0.000049955 65 6 0.000571392 0.000596900 0.000115660 66 6 0.000361685 0.000529277 -0.000338980 67 6 0.000152931 -0.000813271 -0.000668928 68 6 -0.000691489 0.000174389 -0.000220170 69 6 -0.000065183 0.000151960 0.000733060 70 1 -0.000025673 -0.000176828 -0.000622357 71 1 0.000106566 -0.000084368 0.000274341 72 1 -0.000180390 -0.000257001 -0.000377634 73 1 0.000505112 0.000229698 0.000236831 74 1 -0.000300048 0.000133863 -0.000092267 75 8 -0.000332680 -0.000888129 -0.000145373 76 8 -0.000717334 0.000510616 0.000795389 77 1 0.000482560 -0.000253088 -0.000099482 78 8 -0.000141079 0.000212484 -0.000133044 79 1 0.000430449 -0.000360584 0.000691258 80 8 0.002179593 0.000346746 0.000635842 81 1 -0.001755398 0.000316546 -0.000728914 82 6 0.000361137 -0.001859562 0.001242770 83 8 -0.000024555 0.001117793 -0.000004830 84 8 -0.000031237 -0.000211143 -0.000434718 85 6 0.000002909 0.000101175 0.000034231 86 1 -0.000009845 0.000010990 -0.000016666 87 1 0.000020687 -0.000090969 -0.000059493 88 1 -0.000033660 -0.000060125 -0.000110596 89 6 0.000159023 -0.000204838 0.000644110 90 1 0.000243304 -0.000137408 -0.000132179 91 1 -0.000092310 0.000038183 0.000068725 92 1 -0.000077621 -0.000086786 -0.000246154 93 19 0.002241068 -0.002554675 -0.000066268 ------------------------------------------------------------------- Cartesian Forces: Max 0.027425171 RMS 0.003139672 Leave Link 716 at Thu Oct 23 04:06:04 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.130796917 RMS 0.023537181 Search for a local minimum. Step number 16 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .23537D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 13 12 14 16 15 DE= 1.75D-02 DEPred=-4.79D-03 R=-3.65D+00 Trust test=-3.65D+00 RLast= 8.00D-01 DXMaxT set to 7.50D-02 ITU= -1 1 0 -1 0 -1 1 1 0 -1 0 0 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61998. Iteration 1 RMS(Cart)= 0.19127851 RMS(Int)= 0.00271594 Iteration 2 RMS(Cart)= 0.00866385 RMS(Int)= 0.00004651 Iteration 3 RMS(Cart)= 0.00002915 RMS(Int)= 0.00004532 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004532 ITry= 1 IFail=0 DXMaxC= 1.21D+00 DCOld= 1.00D+10 DXMaxT= 7.50D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53888 -0.01239 -0.00143 0.00000 -0.00148 2.53740 R2 2.59249 0.02910 0.00046 0.00000 0.00047 2.59296 R3 2.86766 -0.03117 -0.00179 0.00000 -0.00179 2.86587 R4 2.87160 0.01691 0.00543 0.00000 0.00544 2.87703 R5 2.06448 0.00134 -0.00184 0.00000 -0.00184 2.06264 R6 2.71490 -0.00212 -0.00089 0.00000 -0.00081 2.71409 R7 2.65040 0.02121 0.00373 0.00000 0.00373 2.65413 R8 2.92677 -0.01233 -0.00145 0.00000 -0.00143 2.92534 R9 2.07337 -0.00055 -0.00127 0.00000 -0.00127 2.07211 R10 2.70878 -0.00002 0.00100 0.00000 0.00100 2.70978 R11 2.84781 -0.02841 -0.00113 0.00000 -0.00119 2.84662 R12 2.07525 0.00010 -0.00173 0.00000 -0.00173 2.07351 R13 2.69081 -0.00026 0.00031 0.00000 0.00031 2.69112 R14 2.04848 -0.00029 -0.00055 0.00000 -0.00055 2.04793 R15 2.74020 -0.00529 -0.00028 0.00000 -0.00028 2.73992 R16 1.83130 0.00109 0.00126 0.00000 0.00126 1.83257 R17 1.83253 0.00073 0.00156 0.00000 0.00156 1.83410 R18 2.53407 -0.00088 0.00275 0.00000 0.00275 2.53682 R19 2.28492 -0.01322 -0.00181 0.00000 -0.00181 2.28311 R20 2.71230 0.00127 0.00083 0.00000 0.00083 2.71313 R21 2.06030 0.00001 0.00026 0.00000 0.00026 2.06056 R22 2.06583 -0.00018 -0.00001 0.00000 -0.00001 2.06582 R23 2.06636 -0.00014 0.00040 0.00000 0.00040 2.06676 R24 2.93666 -0.00182 -0.00243 0.00000 -0.00244 2.93422 R25 2.06802 -0.00053 -0.00106 0.00000 -0.00106 2.06696 R26 2.67812 -0.01772 -0.00267 0.00000 -0.00270 2.67542 R27 2.89668 0.00207 0.00213 0.00000 0.00213 2.89881 R28 2.91929 0.03606 -0.00087 0.00000 -0.00088 2.91841 R29 2.06456 -0.00074 -0.00138 0.00000 -0.00138 2.06319 R30 2.72089 -0.02109 0.00226 0.00000 0.00225 2.72315 R31 2.60720 0.04529 0.00347 0.00000 0.00347 2.61068 R32 2.91037 0.06575 0.00691 0.00000 0.00693 2.91729 R33 2.07001 -0.00131 -0.00163 0.00000 -0.00163 2.06838 R34 2.67415 0.00172 0.00093 0.00000 0.00093 2.67508 R35 2.89621 0.01463 -0.00451 0.00000 -0.00447 2.89174 R36 2.08418 -0.00024 -0.00094 0.00000 -0.00094 2.08324 R37 2.67806 0.00014 0.00051 0.00000 0.00051 2.67858 R38 2.07100 -0.00037 -0.00171 0.00000 -0.00171 2.06929 R39 2.73669 0.03048 -0.00032 0.00000 -0.00032 2.73637 R40 1.83390 0.00090 0.00151 0.00000 0.00151 1.83541 R41 1.83673 0.00075 0.00123 0.00000 0.00123 1.83797 R42 2.51969 -0.00122 0.00063 0.00000 0.00063 2.52032 R43 2.29999 0.00219 -0.00060 0.00000 -0.00060 2.29940 R44 2.73344 -0.00057 -0.00093 0.00000 -0.00093 2.73251 R45 2.91877 0.02641 0.00400 0.00000 0.00400 2.92277 R46 2.08101 -0.00089 -0.00088 0.00000 -0.00088 2.08013 R47 2.67696 0.01090 -0.00223 0.00000 -0.00223 2.67473 R48 2.91515 -0.03362 -0.00312 0.00000 -0.00312 2.91202 R49 2.89431 -0.01545 -0.00163 0.00000 -0.00163 2.89268 R50 2.06739 -0.00128 -0.00182 0.00000 -0.00182 2.06557 R51 2.73850 -0.00543 -0.00150 0.00000 -0.00150 2.73700 R52 2.63915 0.00171 0.00298 0.00000 0.00298 2.64213 R53 2.92170 -0.00892 -0.00062 0.00000 -0.00062 2.92107 R54 2.07624 -0.00080 -0.00244 0.00000 -0.00244 2.07380 R55 2.68755 0.00017 0.00073 0.00000 0.00073 2.68827 R56 2.90670 0.00837 0.00327 0.00000 0.00327 2.90998 R57 2.06912 -0.00037 -0.00171 0.00000 -0.00171 2.06741 R58 2.66056 0.00089 0.00099 0.00000 0.00099 2.66155 R59 2.06364 -0.00052 -0.00269 0.00000 -0.00269 2.06095 R60 2.72353 0.00103 -0.00061 0.00000 -0.00061 2.72292 R61 1.83649 0.00076 0.00132 0.00000 0.00132 1.83781 R62 1.83330 0.00129 0.00105 0.00000 0.00105 1.83435 R63 2.49791 -0.02321 0.00048 0.00000 0.00048 2.49839 R64 2.32342 -0.00081 -0.00093 0.00000 -0.00094 2.32248 R65 6.66629 0.00282 -0.02640 0.00000 -0.02639 6.63990 R66 2.75397 0.00832 0.00222 0.00000 0.00222 2.75619 R67 4.89294 -0.00521 -0.02937 0.00000 -0.02939 4.86355 R68 2.05879 0.00104 -0.00003 0.00000 -0.00003 2.05876 R69 2.05824 -0.01815 -0.00045 0.00000 -0.00045 2.05778 R70 2.04957 0.00040 -0.00064 0.00000 -0.00064 2.04894 R71 2.89034 0.00135 -0.00041 0.00000 -0.00041 2.88993 R72 2.08293 -0.00041 -0.00114 0.00000 -0.00114 2.08179 R73 2.69368 -0.00047 -0.00005 0.00000 -0.00006 2.69363 R74 2.88742 0.00008 -0.00149 0.00000 -0.00149 2.88593 R75 2.90947 -0.00085 -0.00162 0.00000 -0.00162 2.90784 R76 2.06955 -0.00016 -0.00113 0.00000 -0.00113 2.06841 R77 2.67940 0.00003 0.00210 0.00000 0.00210 2.68150 R78 2.67126 0.00044 -0.00051 0.00000 -0.00051 2.67075 R79 2.91837 -0.00006 -0.00066 0.00000 -0.00066 2.91771 R80 2.06965 -0.00027 -0.00079 0.00000 -0.00079 2.06886 R81 2.66328 0.00040 0.00011 0.00000 0.00011 2.66338 R82 2.91092 0.00006 -0.00043 0.00000 -0.00043 2.91049 R83 2.07148 -0.00018 -0.00122 0.00000 -0.00122 2.07026 R84 2.67036 0.00004 0.00057 0.00000 0.00057 2.67094 R85 2.06990 -0.00051 -0.00140 0.00000 -0.00140 2.06850 R86 1.83295 0.00055 0.00128 0.00000 0.00128 1.83423 R87 1.83611 0.00084 0.00134 0.00000 0.00134 1.83744 R88 1.83895 0.00097 0.00023 0.00000 0.00023 1.83918 R89 2.52154 -0.00042 -0.00083 0.00000 -0.00083 2.52071 R90 2.29858 0.00029 0.00029 0.00000 0.00029 2.29888 R91 2.72486 0.00014 0.00138 0.00000 0.00138 2.72623 R92 2.06502 0.00000 -0.00011 0.00000 -0.00011 2.06491 R93 2.06477 0.00000 -0.00013 0.00000 -0.00013 2.06464 R94 2.05856 -0.00001 -0.00009 0.00000 -0.00009 2.05847 R95 2.06261 0.00015 -0.00011 0.00000 -0.00011 2.06250 R96 2.05740 -0.00001 0.00016 0.00000 0.00016 2.05757 R97 2.06674 -0.00015 0.00008 0.00000 0.00008 2.06681 A1 2.14085 0.02120 0.00963 0.00000 0.00988 2.15073 A2 2.23055 -0.04976 -0.00480 0.00000 -0.00492 2.22564 A3 1.90606 0.02798 -0.00468 0.00000 -0.00481 1.90125 A4 1.92560 0.02057 -0.00306 0.00000 -0.00311 1.92248 A5 1.90630 -0.00190 0.00896 0.00000 0.00928 1.91558 A6 1.98884 -0.08154 -0.00020 0.00000 -0.00025 1.98859 A7 1.89255 -0.02288 0.00202 0.00000 0.00197 1.89453 A8 1.94188 0.00632 -0.00743 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-3.02737 D185 2.84342 0.02112 0.00864 0.00000 0.00865 2.85207 D186 1.18809 -0.01036 -0.02179 0.00000 -0.02179 1.16630 D187 -3.03404 -0.01193 -0.02440 0.00000 -0.02440 -3.05844 D188 -0.95085 -0.00308 -0.02097 0.00000 -0.02097 -0.97182 D189 -3.09496 -0.00056 -0.01326 0.00000 -0.01326 -3.10822 D190 1.12485 0.00013 -0.00783 0.00000 -0.00783 1.11702 D191 -0.99919 0.00012 -0.00411 0.00000 -0.00411 -1.00331 D192 1.09156 -0.00077 -0.01037 0.00000 -0.01036 1.08120 D193 -0.97181 -0.00008 -0.00494 0.00000 -0.00494 -0.97675 D194 -3.09585 -0.00009 -0.00122 0.00000 -0.00122 -3.09707 D195 -1.04064 -0.00071 -0.01326 0.00000 -0.01325 -1.05390 D196 -3.10402 -0.00002 -0.00783 0.00000 -0.00783 -3.11184 D197 1.05513 -0.00004 -0.00411 0.00000 -0.00411 1.05101 D198 1.04427 -0.00036 0.00536 0.00000 0.00537 1.04964 D199 -1.03563 -0.00037 0.00914 0.00000 0.00914 -1.02649 D200 -3.07549 0.00094 0.01323 0.00000 0.01323 -3.06226 D201 2.88842 -0.00063 0.01213 0.00000 0.01213 2.90055 D202 -0.31763 -0.00008 0.02520 0.00000 0.02520 -0.29243 D203 -1.33289 -0.00030 0.01235 0.00000 0.01236 -1.32053 D204 1.74425 0.00025 0.02543 0.00000 0.02543 1.76967 D205 0.73286 -0.00085 0.00953 0.00000 0.00953 0.74239 D206 -2.47319 -0.00030 0.02260 0.00000 0.02260 -2.45059 D207 2.97273 -0.00004 0.00208 0.00000 0.00208 2.97481 D208 0.91348 -0.00009 0.00306 0.00000 0.00306 0.91654 D209 -1.10820 -0.00001 0.00446 0.00000 0.00446 -1.10374 D210 0.94224 -0.00020 0.00381 0.00000 0.00381 0.94606 D211 -1.11700 -0.00025 0.00479 0.00000 0.00479 -1.11221 D212 -3.13868 -0.00017 0.00619 0.00000 0.00619 -3.13249 D213 -1.20399 -0.00024 0.00202 0.00000 0.00202 -1.20197 D214 3.01995 -0.00029 0.00300 0.00000 0.00300 3.02295 D215 0.99827 -0.00021 0.00440 0.00000 0.00440 1.00266 D216 -1.03408 0.00032 -0.00383 0.00000 -0.00383 -1.03791 D217 -3.12688 0.00019 -0.00140 0.00000 -0.00140 -3.12828 D218 1.05471 -0.00026 -0.00506 0.00000 -0.00505 1.04966 D219 -2.91468 0.00010 0.00897 0.00000 0.00897 -2.90570 D220 -0.81319 -0.00026 0.00760 0.00000 0.00760 -0.80559 D221 1.22166 0.00010 0.01143 0.00000 0.01143 1.23308 D222 -0.88135 -0.00012 -0.00541 0.00000 -0.00541 -0.88676 D223 1.19760 -0.00039 -0.00330 0.00000 -0.00330 1.19430 D224 -3.03408 -0.00070 -0.00298 0.00000 -0.00298 -3.03706 D225 1.16925 0.00021 -0.00676 0.00000 -0.00676 1.16248 D226 -3.03498 -0.00005 -0.00466 0.00000 -0.00466 -3.03964 D227 -0.98349 -0.00037 -0.00433 0.00000 -0.00433 -0.98782 D228 -3.05916 0.00034 -0.00708 0.00000 -0.00709 -3.06625 D229 -0.98021 0.00008 -0.00498 0.00000 -0.00498 -0.98519 D230 1.07129 -0.00023 -0.00465 0.00000 -0.00465 1.06664 D231 -0.91240 0.00009 -0.02868 0.00000 -0.02868 -0.94108 D232 1.25968 0.00020 -0.02751 0.00000 -0.02751 1.23217 D233 -2.94778 0.00011 -0.02741 0.00000 -0.02741 -2.97519 D234 -1.17643 -0.00023 -0.00139 0.00000 -0.00139 -1.17782 D235 0.90354 0.00008 0.00465 0.00000 0.00465 0.90820 D236 3.03198 -0.00016 0.00313 0.00000 0.00313 3.03511 D237 3.03118 -0.00012 -0.00342 0.00000 -0.00342 3.02776 D238 -1.17203 0.00018 0.00262 0.00000 0.00262 -1.16941 D239 0.95641 -0.00005 0.00110 0.00000 0.00110 0.95751 D240 1.00478 -0.00023 -0.00305 0.00000 -0.00305 1.00174 D241 3.08476 0.00007 0.00299 0.00000 0.00299 3.08775 D242 -1.06999 -0.00016 0.00147 0.00000 0.00147 -1.06852 D243 1.27263 0.00060 -0.06024 0.00000 -0.06023 1.21240 D244 -0.88176 0.00059 -0.05798 0.00000 -0.05799 -0.93974 D245 -2.93610 0.00048 -0.05886 0.00000 -0.05886 -2.99496 D246 3.11108 0.00028 0.00613 0.00000 0.00613 3.11721 D247 0.03458 -0.00031 -0.00706 0.00000 -0.00706 0.02752 D248 -1.05919 0.00002 -0.00027 0.00000 -0.00027 -1.05945 D249 1.05133 -0.00002 -0.00103 0.00000 -0.00103 1.05030 D250 3.13612 0.00002 -0.00059 0.00000 -0.00059 3.13553 Item Value Threshold Converged? Maximum Force 0.130797 0.000450 NO RMS Force 0.023537 0.000300 NO Maximum Displacement 1.209827 0.001800 NO RMS Displacement 0.192728 0.001200 NO Predicted change in Energy=-1.725666D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 04:06:05 2014, MaxMem= 1048576000 cpu: 2.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.389513 0.710429 1.903719 2 6 0 -4.518308 -0.592879 -0.087179 3 6 0 -5.944122 -0.091758 -0.271072 4 6 0 -6.622139 -0.070623 1.120410 5 6 0 -5.699329 0.538010 2.143702 6 1 0 -6.491872 -0.785920 -0.919489 7 1 0 -7.535927 0.531271 1.038637 8 1 0 -6.115543 0.827663 3.101465 9 1 0 -4.522823 -1.568402 0.402425 10 8 0 -3.782544 0.327209 0.734322 11 8 0 -3.770899 -0.633752 -1.275601 12 8 0 -5.878332 1.217542 -0.852125 13 1 0 -6.778503 1.481710 -1.097746 14 8 0 -7.072535 -1.372846 1.480077 15 1 0 -6.356947 -1.831725 1.948430 16 6 0 -3.328216 1.191778 2.874228 17 8 0 -3.523767 2.291129 3.619410 18 8 0 -2.284133 0.589443 2.956469 19 6 0 -4.693558 3.121966 3.568265 20 1 0 -4.375225 4.087832 3.961638 21 1 0 -5.067885 3.237833 2.547724 22 1 0 -5.480284 2.714472 4.209475 23 6 0 -2.534828 -1.576785 -3.101329 24 6 0 -0.829924 -0.782664 -1.580697 25 6 0 -1.169637 -1.783767 -0.454896 26 6 0 -2.359742 -2.665673 -0.889751 27 6 0 -3.323261 -1.907120 -1.805104 28 1 0 -2.589053 -2.450193 -3.757523 29 1 0 -1.459893 -1.217821 0.435873 30 1 0 -1.947181 -3.486245 -1.499461 31 1 0 -4.193251 -2.527967 -2.043310 32 1 0 -1.409855 0.131510 -1.439367 33 8 0 -1.158665 -1.339238 -2.868609 34 8 0 0.526164 -0.519444 -1.563001 35 8 0 -0.091602 -2.602609 -0.041096 36 1 0 0.357648 -2.948468 -0.829701 37 8 0 -3.058793 -3.203756 0.219724 38 1 0 -2.405773 -3.654289 0.782355 39 6 0 -3.190806 -0.398041 -3.831651 40 8 0 -4.192610 -0.827662 -4.600128 41 8 0 -2.856067 0.765597 -3.711353 42 6 0 1.293963 1.713965 -1.058382 43 6 0 3.132291 0.168030 -0.596008 44 6 0 3.481929 0.398670 -2.068325 45 6 0 2.239600 0.397620 -2.988112 46 6 0 0.961595 0.711760 -2.188554 47 1 0 1.767359 2.590624 -1.526397 48 1 0 4.149371 -0.412375 -2.386182 49 1 0 2.405027 1.206195 -3.706258 50 1 0 0.180541 1.097609 -2.844675 51 1 0 2.727771 -0.833636 -0.429304 52 8 0 2.168166 1.132884 -0.108917 53 8 0 4.306059 0.349429 0.141691 54 8 0 4.093043 1.674958 -2.214427 55 1 0 4.816928 1.711568 -1.565999 56 8 0 2.086585 -0.778581 -3.747595 57 1 0 1.732426 -1.457862 -3.151442 58 6 0 -0.020905 2.233187 -0.445078 59 8 0 -0.378391 2.152387 0.825199 60 8 0 -0.835650 2.720584 -1.225515 61 6 0 0.421130 1.746510 1.975543 62 1 0 1.204897 2.482003 2.153479 63 1 0 -0.295292 1.745566 2.795610 64 1 0 0.851553 0.762070 1.829895 65 6 0 5.751041 -1.320398 1.155802 66 6 0 7.156719 0.332633 2.120658 67 6 0 5.985555 1.298630 2.371696 68 6 0 4.664921 0.510460 2.508084 69 6 0 4.500116 -0.456226 1.320454 70 1 0 5.848577 -1.945900 2.057377 71 1 0 5.906922 1.955533 1.499416 72 1 0 4.697815 -0.069441 3.436967 73 1 0 3.619774 -1.087383 1.477926 74 1 0 8.062209 0.887559 1.855703 75 8 0 6.917790 -0.515012 1.008029 76 8 0 7.337407 -0.393071 3.319875 77 1 0 8.191008 -0.853183 3.277581 78 8 0 6.253488 2.135882 3.473346 79 1 0 6.475658 1.552407 4.218752 80 8 0 3.532721 1.350884 2.605597 81 1 0 3.430367 1.761813 1.729309 82 6 0 5.652159 -2.268539 -0.037300 83 8 0 6.836856 -2.795907 -0.349827 84 8 0 4.605928 -2.546997 -0.592067 85 6 0 6.838666 -3.731470 -1.448003 86 1 0 6.196721 -4.585816 -1.219977 87 1 0 6.483629 -3.244974 -2.359573 88 1 0 7.875993 -4.045250 -1.557830 89 6 0 -4.928505 0.176332 -5.335873 90 1 0 -4.244147 0.788442 -5.925948 91 1 0 -5.609349 -0.377317 -5.980424 92 1 0 -5.487847 0.810009 -4.641761 93 19 0 -3.360215 2.326754 -1.534216 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0843133 0.0304891 0.0267780 Leave Link 202 at Thu Oct 23 04:06:05 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9055.2550784500 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 04:06:05 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= 883 RedAO= T EigKep= 1.05D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 745 752 762 774 780 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 04:06:08 2014, MaxMem= 1048576000 cpu: 23.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 04:06:08 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= -0.003990 0.004737 -0.019294 Rot= 0.999999 0.001257 0.000489 -0.000187 Ang= 0.16 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.009402 -0.007334 0.028889 Rot= 0.999998 -0.001810 -0.000754 0.000383 Ang= -0.23 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.80D-01 Max alpha theta= 6.783 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 04:06:12 2014, MaxMem= 1048576000 cpu: 34.0 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.06558926892 DIIS: error= 5.37D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.06558926892 IErMin= 1 ErrMin= 5.37D-04 ErrMax= 5.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-04 BMatP= 4.28D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.37D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 121.182 Goal= None Shift= 0.000 RMSDP=5.41D-05 MaxDP=5.27D-03 OVMax= 5.66D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.41D-05 CP: 1.00D+00 E= -3496.06594921057 Delta-E= -0.000359941652 Rises=F Damp=F DIIS: error= 4.91D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.06594921057 IErMin= 2 ErrMin= 4.91D-04 ErrMax= 4.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-04 BMatP= 4.28D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.91D-03 Coeff-Com: 0.439D+00 0.561D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.437D+00 0.563D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=2.50D-05 MaxDP=4.36D-03 DE=-3.60D-04 OVMax= 5.28D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.23D-05 CP: 1.00D+00 7.93D-01 E= -3496.06606374898 Delta-E= -0.000114538416 Rises=F Damp=F DIIS: error= 3.69D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.06606374898 IErMin= 3 ErrMin= 3.69D-04 ErrMax= 3.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-04 BMatP= 3.02D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.69D-03 Coeff-Com: 0.248D-01 0.414D+00 0.562D+00 Coeff-En: 0.000D+00 0.370D+00 0.630D+00 Coeff: 0.247D-01 0.413D+00 0.562D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=2.79D-03 DE=-1.15D-04 OVMax= 3.79D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.72D-06 CP: 1.00D+00 9.07D-01 5.72D-01 E= -3496.06616995792 Delta-E= -0.000106208932 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.06616995792 IErMin= 4 ErrMin= 1.34D-04 ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 1.57D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 EnCoef did 1 forward-backward iterations Coeff-Com: -0.105D-01 0.245D+00 0.371D+00 0.395D+00 Coeff-En: 0.000D+00 0.000D+00 0.914D-02 0.991D+00 Coeff: -0.105D-01 0.244D+00 0.371D+00 0.396D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=3.91D-06 MaxDP=6.49D-04 DE=-1.06D-04 OVMax= 1.40D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.59D-06 CP: 1.00D+00 9.03D-01 6.20D-01 4.05D-01 E= -3496.06618134697 Delta-E= -0.000011389055 Rises=F Damp=F DIIS: error= 2.51D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.06618134697 IErMin= 5 ErrMin= 2.51D-05 ErrMax= 2.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-07 BMatP= 1.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.727D-02 0.936D-01 0.142D+00 0.212D+00 0.560D+00 Coeff: -0.727D-02 0.936D-01 0.142D+00 0.212D+00 0.560D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=7.43D-07 MaxDP=1.07D-04 DE=-1.14D-05 OVMax= 1.95D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.17D-07 CP: 1.00D+00 9.05D-01 6.16D-01 4.55D-01 7.27D-01 E= -3496.06618170679 Delta-E= -0.000000359820 Rises=F Damp=F DIIS: error= 3.28D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.06618170679 IErMin= 6 ErrMin= 3.28D-06 ErrMax= 3.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-08 BMatP= 4.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-02 0.251D-01 0.365D-01 0.718D-01 0.262D+00 0.607D+00 Coeff: -0.259D-02 0.251D-01 0.365D-01 0.718D-01 0.262D+00 0.607D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=2.13D-07 MaxDP=2.43D-05 DE=-3.60D-07 OVMax= 3.38D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.65D-07 CP: 1.00D+00 9.05D-01 6.15D-01 4.61D-01 7.77D-01 CP: 8.26D-01 E= -3496.06618172923 Delta-E= -0.000000022443 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.06618172923 IErMin= 7 ErrMin= 1.14D-06 ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-09 BMatP= 2.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.571D-03 0.353D-02 0.428D-02 0.159D-01 0.773D-01 0.323D+00 Coeff-Com: 0.576D+00 Coeff: -0.571D-03 0.353D-02 0.428D-02 0.159D-01 0.773D-01 0.323D+00 Coeff: 0.576D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=9.85D-08 MaxDP=1.02D-05 DE=-2.24D-08 OVMax= 1.91D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.88D-08 CP: 1.00D+00 9.06D-01 6.15D-01 4.65D-01 7.83D-01 CP: 8.79D-01 7.14D-01 E= -3496.06618173144 Delta-E= -0.000000002206 Rises=F Damp=F DIIS: error= 7.95D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.06618173144 IErMin= 8 ErrMin= 7.95D-07 ErrMax= 7.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 4.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-03-0.271D-02-0.453D-02-0.412D-02-0.303D-02 0.874D-01 Coeff-Com: 0.398D+00 0.529D+00 Coeff: 0.137D-03-0.271D-02-0.453D-02-0.412D-02-0.303D-02 0.874D-01 Coeff: 0.398D+00 0.529D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=4.57D-08 MaxDP=4.54D-06 DE=-2.21D-09 OVMax= 1.19D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.86D-08 CP: 1.00D+00 9.06D-01 6.15D-01 4.65D-01 7.88D-01 CP: 8.97D-01 8.09D-01 6.29D-01 E= -3496.06618173290 Delta-E= -0.000000001462 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.06618173290 IErMin= 9 ErrMin= 1.62D-07 ErrMax= 1.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-11 BMatP= 1.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-03-0.170D-02-0.268D-02-0.360D-02-0.880D-02 0.138D-01 Coeff-Com: 0.150D+00 0.276D+00 0.577D+00 Coeff: 0.111D-03-0.170D-02-0.268D-02-0.360D-02-0.880D-02 0.138D-01 Coeff: 0.150D+00 0.276D+00 0.577D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=9.98D-07 DE=-1.46D-09 OVMax= 2.20D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 9.25D-09 CP: 1.00D+00 9.06D-01 6.15D-01 4.65D-01 7.89D-01 CP: 9.02D-01 8.32D-01 6.76D-01 7.87D-01 E= -3496.06618173302 Delta-E= -0.000000000113 Rises=F Damp=F DIIS: error= 4.99D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.06618173302 IErMin=10 ErrMin= 4.99D-08 ErrMax= 4.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.31D-12 BMatP= 7.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.431D-04-0.575D-03-0.861D-03-0.143D-02-0.438D-02-0.440D-02 Coeff-Com: 0.271D-01 0.800D-01 0.299D+00 0.605D+00 Coeff: 0.431D-04-0.575D-03-0.861D-03-0.143D-02-0.438D-02-0.440D-02 Coeff: 0.271D-01 0.800D-01 0.299D+00 0.605D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=4.25D-09 MaxDP=4.23D-07 DE=-1.13D-10 OVMax= 9.57D-07 SCF Done: E(RB3LYP) = -3496.06618173 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0075 KE= 3.470134083865D+03 PE=-2.628328501981D+04 EE= 1.026182967577D+04 Leave Link 502 at Thu Oct 23 04:10:46 2014, MaxMem= 1048576000 cpu: 2176.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 04:10:46 2014, MaxMem= 1048576000 cpu: 5.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 04:10:46 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 04:12:08 2014, MaxMem= 1048576000 cpu: 646.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.49838347D+00 1.94507929D-01-1.46349993D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001760984 -0.001225199 0.000766708 2 6 0.004081210 -0.001721493 -0.000937594 3 6 0.000543823 -0.000039097 -0.000698901 4 6 -0.000532262 0.000210578 0.000200628 5 6 -0.000119638 0.000741328 -0.000274772 6 1 0.000106532 0.000003336 -0.000167346 7 1 0.000125823 0.000814176 0.000241849 8 1 -0.000249920 -0.001052480 0.000123125 9 1 -0.000714673 -0.001296640 0.001005345 10 8 -0.000220849 0.001332010 -0.000521958 11 8 -0.004563140 0.000219861 -0.000804205 12 8 0.000654077 0.000034600 -0.000421205 13 1 -0.000205320 0.000059762 0.000367060 14 8 0.000428504 0.000129369 -0.000727494 15 1 -0.000291209 0.000152362 0.000576864 16 6 -0.002837974 0.001862076 -0.001174794 17 8 -0.000581430 -0.001761322 0.001456067 18 8 0.000317515 -0.001771610 -0.000053757 19 6 0.000019930 0.000789790 -0.000531827 20 1 -0.000086175 0.000065338 -0.000116445 21 1 0.000073408 -0.000004324 0.000066065 22 1 0.000066201 0.000240532 0.000169295 23 6 -0.001277540 -0.000090176 0.000542297 24 6 -0.001738732 0.000410281 0.000560384 25 6 -0.000890050 -0.000154077 0.001027087 26 6 0.000963853 -0.000297954 0.000481038 27 6 0.001623078 0.001306813 0.002448103 28 1 0.000229509 -0.000021809 -0.000012035 29 1 0.000021559 0.000446872 -0.000352658 30 1 -0.000210463 0.000349404 -0.000770250 31 1 -0.000510424 0.000514086 -0.000104869 32 1 -0.000152347 0.000126104 -0.000726166 33 8 0.001630836 -0.000349401 0.000396454 34 8 0.000614636 -0.000871430 -0.003467535 35 8 -0.000002252 -0.000672394 0.000848654 36 1 0.000262622 0.000129020 0.000065218 37 8 -0.001936116 0.000076438 -0.000286664 38 1 0.000598552 0.000684966 -0.000203728 39 6 0.000246839 -0.000911802 -0.000654639 40 8 0.000504995 0.000596871 -0.000058772 41 8 -0.000952171 0.001646874 0.000421561 42 6 -0.000213275 0.001133580 -0.000396733 43 6 -0.000221764 -0.001014532 0.000662582 44 6 0.000252424 0.000507381 -0.000148688 45 6 -0.000715956 0.000202718 -0.000131149 46 6 0.000583478 0.000259878 0.002528092 47 1 -0.000417657 0.000004927 -0.000025832 48 1 0.000050697 0.000105686 0.000010552 49 1 -0.000464440 0.000316047 0.000043514 50 1 -0.000439205 -0.000255547 0.000059915 51 1 -0.000011681 0.000382161 -0.000389741 52 8 0.000565945 0.001645784 0.000486303 53 8 0.000295247 -0.000236182 -0.000552574 54 8 0.000342515 -0.000295974 -0.000267844 55 1 -0.000070622 0.000183270 0.000131708 56 8 0.001363339 -0.000341958 0.000002422 57 1 -0.001384048 0.000095172 -0.000039873 58 6 0.000174050 -0.002360733 0.002449813 59 8 0.000585239 0.000201751 -0.000660751 60 8 0.000276575 0.000961705 -0.002281781 61 6 0.001291423 0.001794415 0.001463054 62 1 0.000648349 -0.000213773 -0.000671958 63 1 0.001180620 -0.000867437 -0.001032728 64 1 0.000150547 -0.000559213 -0.000416501 65 6 0.000658654 0.000442865 0.000043941 66 6 -0.000124950 0.000521738 -0.000255624 67 6 0.000171717 -0.000533869 0.000030652 68 6 -0.000608195 0.000099432 -0.000390382 69 6 -0.000516499 0.001119956 0.000993080 70 1 -0.000074773 -0.000293370 -0.000146569 71 1 0.000167385 0.000196013 0.000056573 72 1 -0.000356764 -0.000345610 -0.000076205 73 1 0.000137112 -0.000159609 0.000122083 74 1 0.000031766 0.000143984 -0.000195655 75 8 0.000187084 -0.000834201 0.000564613 76 8 0.000010165 -0.000043543 0.000242569 77 1 -0.000122571 -0.000029316 -0.000112515 78 8 -0.000444073 -0.000065266 0.000289581 79 1 0.000488325 -0.000036878 -0.000082772 80 8 0.001424948 0.001021403 0.000583003 81 1 -0.001393974 -0.000528368 -0.000593530 82 6 0.000303481 -0.000063699 0.000153211 83 8 -0.000135073 0.000107777 -0.000383194 84 8 0.000084658 -0.000632028 -0.000061823 85 6 -0.000062791 0.000137079 0.000123172 86 1 -0.000001797 -0.000027346 -0.000026406 87 1 0.000010871 -0.000036393 -0.000059861 88 1 0.000010657 0.000045156 0.000054196 89 6 0.000110433 -0.000015974 0.000344503 90 1 0.000152291 -0.000063888 -0.000109228 91 1 0.000018008 -0.000112202 0.000099034 92 1 -0.000086745 0.000014301 -0.000262486 93 19 -0.000662949 -0.002378911 -0.000461951 ------------------------------------------------------------------- Cartesian Forces: Max 0.004563140 RMS 0.000846273 Leave Link 716 at Thu Oct 23 04:12:08 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017550818 RMS 0.001767330 Search for a local minimum. Step number 17 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17673D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 15 17 ITU= 0 -1 1 0 -1 0 -1 1 1 0 -1 0 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00302 0.00327 0.00363 0.00442 Eigenvalues --- 0.00481 0.00522 0.00556 0.00592 0.00765 Eigenvalues --- 0.00777 0.00849 0.00879 0.00929 0.01110 Eigenvalues --- 0.01189 0.01195 0.01278 0.01327 0.01349 Eigenvalues --- 0.01439 0.01491 0.01499 0.01503 0.01510 Eigenvalues --- 0.01512 0.01535 0.01549 0.01565 0.01574 Eigenvalues --- 0.01645 0.01668 0.01695 0.01707 0.01709 Eigenvalues --- 0.01718 0.01725 0.01858 0.02027 0.02191 Eigenvalues --- 0.02261 0.02318 0.02418 0.02558 0.02790 Eigenvalues --- 0.02856 0.03114 0.03177 0.03219 0.03419 Eigenvalues --- 0.03711 0.04177 0.04226 0.04250 0.04306 Eigenvalues --- 0.04360 0.04492 0.04539 0.04735 0.04799 Eigenvalues --- 0.04804 0.04843 0.04879 0.04956 0.05040 Eigenvalues --- 0.05130 0.05222 0.05268 0.05288 0.05370 Eigenvalues --- 0.05452 0.05589 0.05651 0.05725 0.05789 Eigenvalues --- 0.05989 0.06205 0.06251 0.06369 0.06531 Eigenvalues --- 0.06571 0.06732 0.06852 0.06893 0.06940 Eigenvalues --- 0.07058 0.07069 0.07124 0.07167 0.07268 Eigenvalues --- 0.07347 0.07650 0.07672 0.07871 0.08253 Eigenvalues --- 0.08325 0.09157 0.09483 0.09681 0.10012 Eigenvalues --- 0.10122 0.10296 0.10331 0.10361 0.10389 Eigenvalues --- 0.10779 0.10796 0.10797 0.10925 0.11135 Eigenvalues --- 0.11243 0.11347 0.11782 0.12225 0.13575 Eigenvalues --- 0.14282 0.14619 0.15103 0.15466 0.15876 Eigenvalues --- 0.15971 0.15984 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16026 0.16042 0.16110 0.16174 Eigenvalues --- 0.16329 0.16579 0.16727 0.17203 0.17293 Eigenvalues --- 0.17929 0.18005 0.18585 0.18913 0.18990 Eigenvalues --- 0.19187 0.19619 0.19843 0.19957 0.20087 Eigenvalues --- 0.20211 0.20474 0.21153 0.21699 0.23163 Eigenvalues --- 0.23323 0.23777 0.23995 0.24501 0.24649 Eigenvalues --- 0.24878 0.24950 0.24980 0.24994 0.24996 Eigenvalues --- 0.24999 0.25007 0.25082 0.25139 0.25397 Eigenvalues --- 0.25585 0.25660 0.25976 0.26070 0.26323 Eigenvalues --- 0.26355 0.26437 0.26604 0.26738 0.27038 Eigenvalues --- 0.27266 0.27425 0.28817 0.29259 0.29447 Eigenvalues --- 0.29851 0.31116 0.31213 0.31366 0.31470 Eigenvalues --- 0.31545 0.31577 0.31609 0.31675 0.31727 Eigenvalues --- 0.31823 0.31884 0.31904 0.31925 0.31940 Eigenvalues --- 0.32002 0.32017 0.32036 0.32059 0.32126 Eigenvalues --- 0.33556 0.33734 0.33764 0.34037 0.34072 Eigenvalues --- 0.34147 0.34163 0.34178 0.34225 0.34229 Eigenvalues --- 0.34239 0.34359 0.34446 0.34467 0.39012 Eigenvalues --- 0.39824 0.40101 0.40446 0.40808 0.41141 Eigenvalues --- 0.41269 0.41354 0.41664 0.42252 0.42720 Eigenvalues --- 0.43187 0.43345 0.43393 0.43602 0.43697 Eigenvalues --- 0.43824 0.44708 0.44952 0.45183 0.45615 Eigenvalues --- 0.45676 0.45824 0.45870 0.45924 0.46017 Eigenvalues --- 0.47640 0.51700 0.51972 0.52734 0.53351 Eigenvalues --- 0.55074 0.55115 0.56641 0.57663 0.57674 Eigenvalues --- 0.57740 0.57829 0.58013 0.58142 0.58202 Eigenvalues --- 0.61716 0.72909 0.80359 0.96195 0.97018 Eigenvalues --- 1.01221 1.69510 3.21162 RFO step: Lambda=-6.18041286D-03 EMin= 2.27004379D-03 Quartic linear search produced a step of -0.13808. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.12156270 RMS(Int)= 0.00232264 Iteration 2 RMS(Cart)= 0.00512044 RMS(Int)= 0.00006353 Iteration 3 RMS(Cart)= 0.00001287 RMS(Int)= 0.00006336 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006336 ITry= 1 IFail=0 DXMaxC= 6.93D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53740 -0.00034 -0.00011 0.00126 0.00119 2.53859 R2 2.59296 0.00178 0.00004 0.00022 0.00024 2.59321 R3 2.86587 -0.00243 -0.00015 -0.00063 -0.00078 2.86509 R4 2.87703 0.00032 0.00046 -0.00299 -0.00254 2.87449 R5 2.06264 0.00161 -0.00016 0.00400 0.00384 2.06648 R6 2.71409 0.00061 -0.00009 0.00080 0.00064 2.71473 R7 2.65413 -0.00188 0.00032 -0.00482 -0.00451 2.64962 R8 2.92534 -0.00064 -0.00013 0.00088 0.00075 2.92609 R9 2.07211 0.00004 -0.00011 0.00083 0.00072 2.07283 R10 2.70978 0.00013 0.00008 -0.00127 -0.00118 2.70859 R11 2.84662 -0.00207 -0.00009 -0.00018 -0.00021 2.84642 R12 2.07351 0.00032 -0.00015 0.00167 0.00153 2.07504 R13 2.69112 -0.00034 0.00003 -0.00037 -0.00034 2.69077 R14 2.04793 -0.00008 -0.00005 0.00014 0.00009 2.04802 R15 2.73992 -0.00177 -0.00002 -0.00310 -0.00312 2.73680 R16 1.83257 0.00011 0.00011 -0.00056 -0.00045 1.83212 R17 1.83410 -0.00001 0.00013 -0.00091 -0.00077 1.83332 R18 2.53682 0.00011 0.00023 -0.00155 -0.00131 2.53551 R19 2.28311 0.00115 -0.00015 0.00241 0.00226 2.28537 R20 2.71313 0.00059 0.00007 0.00060 0.00067 2.71380 R21 2.06056 -0.00001 0.00002 -0.00020 -0.00018 2.06038 R22 2.06582 -0.00008 0.00000 -0.00004 -0.00004 2.06578 R23 2.06676 -0.00004 0.00003 -0.00032 -0.00028 2.06647 R24 2.93422 -0.00081 -0.00020 0.00223 0.00202 2.93624 R25 2.06696 0.00001 -0.00009 0.00065 0.00056 2.06752 R26 2.67542 -0.00093 -0.00022 0.00202 0.00180 2.67723 R27 2.89881 0.00098 0.00018 -0.00017 0.00001 2.89883 R28 2.91841 0.00281 -0.00007 0.00499 0.00491 2.92332 R29 2.06319 0.00009 -0.00012 0.00140 0.00128 2.06447 R30 2.72315 -0.00233 0.00019 -0.00365 -0.00343 2.71972 R31 2.61068 0.00326 0.00029 0.00093 0.00122 2.61190 R32 2.91729 0.00322 0.00058 -0.00260 -0.00203 2.91526 R33 2.06838 -0.00006 -0.00014 0.00103 0.00090 2.06927 R34 2.67508 0.00078 0.00008 0.00025 0.00033 2.67541 R35 2.89174 0.00023 -0.00039 0.00025 -0.00012 2.89162 R36 2.08324 0.00009 -0.00008 0.00081 0.00073 2.08397 R37 2.67858 -0.00001 0.00004 -0.00118 -0.00113 2.67745 R38 2.06929 0.00014 -0.00014 0.00129 0.00115 2.07044 R39 2.73637 -0.00008 -0.00003 0.00184 0.00181 2.73819 R40 1.83541 0.00002 0.00013 -0.00086 -0.00074 1.83468 R41 1.83797 -0.00003 0.00010 -0.00069 -0.00058 1.83738 R42 2.52032 -0.00066 0.00005 -0.00146 -0.00140 2.51891 R43 2.29940 0.00135 -0.00005 0.00127 0.00122 2.30062 R44 2.73251 -0.00027 -0.00008 0.00066 0.00058 2.73309 R45 2.92277 -0.00138 0.00034 -0.00608 -0.00576 2.91702 R46 2.08013 -0.00016 -0.00007 0.00033 0.00025 2.08039 R47 2.67473 -0.00003 -0.00019 0.00290 0.00270 2.67743 R48 2.91202 -0.00491 -0.00026 -0.00273 -0.00300 2.90903 R49 2.89268 0.00003 -0.00014 0.00101 0.00088 2.89355 R50 2.06557 -0.00040 -0.00015 0.00077 0.00062 2.06619 R51 2.73700 -0.00016 -0.00013 0.00325 0.00313 2.74013 R52 2.64213 0.00029 0.00025 -0.00081 -0.00056 2.64157 R53 2.92107 0.00122 -0.00005 0.00200 0.00196 2.92304 R54 2.07380 -0.00005 -0.00021 0.00163 0.00142 2.07522 R55 2.68827 0.00003 0.00006 -0.00037 -0.00031 2.68797 R56 2.90998 0.00009 0.00028 -0.00340 -0.00312 2.90685 R57 2.06741 0.00013 -0.00014 0.00129 0.00114 2.06855 R58 2.66155 0.00023 0.00008 -0.00057 -0.00048 2.66106 R59 2.06095 0.00019 -0.00023 0.00209 0.00187 2.06281 R60 2.72292 0.00059 -0.00005 0.00188 0.00183 2.72475 R61 1.83781 0.00004 0.00011 -0.00060 -0.00049 1.83732 R62 1.83435 0.00042 0.00009 -0.00019 -0.00010 1.83425 R63 2.49839 -0.00234 0.00004 0.00016 0.00020 2.49859 R64 2.32248 0.00184 -0.00008 0.00180 0.00193 2.32441 R65 6.63990 0.00043 -0.00224 0.00211 -0.00044 6.63946 R66 2.75619 0.00123 0.00019 -0.00049 -0.00031 2.75588 R67 4.86355 0.00029 -0.00248 0.03175 0.02959 4.89313 R68 2.05876 0.00021 0.00000 -0.00030 -0.00030 2.05846 R69 2.05778 -0.00155 -0.00004 -0.00043 -0.00047 2.05731 R70 2.04894 0.00062 -0.00005 0.00034 0.00028 2.04922 R71 2.88993 0.00118 -0.00004 0.00125 0.00121 2.89114 R72 2.08179 0.00004 -0.00010 0.00074 0.00064 2.08244 R73 2.69363 -0.00025 0.00000 -0.00020 -0.00020 2.69343 R74 2.88593 0.00043 -0.00013 0.00138 0.00125 2.88718 R75 2.90784 -0.00024 -0.00014 0.00032 0.00018 2.90803 R76 2.06841 0.00015 -0.00010 0.00093 0.00084 2.06925 R77 2.68150 -0.00015 0.00018 -0.00180 -0.00162 2.67988 R78 2.67075 0.00013 -0.00004 0.00092 0.00087 2.67162 R79 2.91771 0.00014 -0.00006 0.00071 0.00065 2.91836 R80 2.06886 0.00006 -0.00007 0.00050 0.00043 2.06929 R81 2.66338 0.00011 0.00001 0.00002 0.00003 2.66342 R82 2.91049 -0.00008 -0.00004 0.00044 0.00040 2.91089 R83 2.07026 0.00011 -0.00010 0.00083 0.00073 2.07099 R84 2.67094 0.00027 0.00005 -0.00047 -0.00042 2.67052 R85 2.06850 0.00000 -0.00012 0.00081 0.00069 2.06920 R86 1.83423 -0.00009 0.00011 -0.00074 -0.00063 1.83360 R87 1.83744 0.00007 0.00011 -0.00060 -0.00049 1.83696 R88 1.83918 0.00046 0.00002 0.00034 0.00036 1.83954 R89 2.52071 -0.00018 -0.00007 0.00040 0.00033 2.52104 R90 2.29888 0.00010 0.00002 -0.00016 -0.00014 2.29874 R91 2.72623 -0.00015 0.00012 -0.00093 -0.00081 2.72542 R92 2.06491 0.00002 -0.00001 0.00008 0.00007 2.06498 R93 2.06464 0.00003 -0.00001 0.00011 0.00010 2.06474 R94 2.05847 -0.00001 -0.00001 0.00004 0.00004 2.05851 R95 2.06250 0.00012 -0.00001 0.00016 0.00015 2.06265 R96 2.05757 -0.00001 0.00001 -0.00015 -0.00014 2.05743 R97 2.06681 -0.00012 0.00001 -0.00022 -0.00022 2.06660 A1 2.15073 0.00096 0.00078 -0.00697 -0.00647 2.14425 A2 2.22564 -0.00307 -0.00039 0.00196 0.00170 2.22734 A3 1.90125 0.00210 -0.00038 0.00462 0.00439 1.90563 A4 1.92248 0.00193 -0.00025 0.00335 0.00315 1.92563 A5 1.91558 -0.00036 0.00071 -0.00719 -0.00682 1.90876 A6 1.98859 -0.00661 -0.00001 -0.00367 -0.00358 1.98501 A7 1.89453 -0.00139 0.00018 -0.00302 -0.00279 1.89173 A8 1.93450 0.00130 -0.00064 0.00651 0.00583 1.94033 A9 1.80289 0.00540 0.00006 0.00362 0.00384 1.80673 A10 1.88190 0.00090 0.00067 -0.00496 -0.00448 1.87742 A11 1.90803 0.00041 -0.00037 0.00488 0.00458 1.91262 A12 1.88233 -0.00126 0.00039 -0.00388 -0.00344 1.87889 A13 1.89800 -0.00102 -0.00002 -0.00026 -0.00019 1.89781 A14 1.95181 0.00077 -0.00059 0.00431 0.00373 1.95554 A15 1.94049 0.00024 -0.00006 -0.00017 -0.00027 1.94022 A16 1.92604 0.00042 -0.00055 0.00539 0.00466 1.93070 A17 1.88100 0.00050 -0.00009 0.00251 0.00247 1.88348 A18 1.93164 -0.00067 0.00026 -0.00389 -0.00359 1.92805 A19 1.91683 0.00006 0.00009 -0.00070 -0.00056 1.91627 A20 1.97322 -0.00047 0.00049 -0.00612 -0.00559 1.96763 A21 1.83075 0.00019 -0.00020 0.00305 0.00282 1.83358 A22 2.12711 -0.00004 -0.00031 0.00375 0.00322 2.13033 A23 2.09241 0.00056 -0.00018 0.00227 0.00217 2.09458 A24 2.06357 -0.00053 0.00049 -0.00621 -0.00565 2.05793 A25 2.02615 -0.00178 0.00095 -0.01241 -0.01202 2.01413 A26 2.09309 -0.00847 -0.00102 -0.00749 -0.00851 2.08457 A27 1.88470 -0.00027 0.00002 -0.00031 -0.00028 1.88442 A28 1.89761 0.00019 0.00013 -0.00035 -0.00022 1.89739 A29 2.10972 0.00160 -0.00072 0.00718 0.00626 2.11599 A30 2.08299 -0.00201 0.00005 -0.00444 -0.00459 2.07839 A31 2.09022 0.00044 0.00061 -0.00189 -0.00148 2.08873 A32 2.18073 0.00098 -0.00003 0.00218 0.00215 2.18288 A33 1.83576 0.00010 0.00026 -0.00172 -0.00146 1.83430 A34 1.95367 -0.00008 0.00004 -0.00092 -0.00088 1.95279 A35 1.92794 0.00019 -0.00020 0.00318 0.00298 1.93092 A36 1.92076 -0.00013 0.00012 -0.00208 -0.00196 1.91881 A37 1.90554 -0.00018 -0.00001 -0.00077 -0.00078 1.90477 A38 1.91825 0.00009 -0.00019 0.00209 0.00190 1.92015 A39 1.88154 0.00010 0.00008 -0.00444 -0.00435 1.87720 A40 1.97365 0.00158 0.00036 0.00196 0.00217 1.97582 A41 1.92174 -0.00083 -0.00107 0.00898 0.00796 1.92970 A42 1.85541 -0.00088 -0.00018 -0.00552 -0.00568 1.84973 A43 1.88260 0.00030 0.00001 0.00195 0.00194 1.88453 A44 1.94442 -0.00030 0.00081 -0.00356 -0.00271 1.94171 A45 1.90876 -0.00115 0.00012 0.00252 0.00263 1.91139 A46 1.92940 0.00041 -0.00009 0.00292 0.00271 1.93211 A47 1.90720 0.00927 0.00030 0.00271 0.00309 1.91029 A48 1.89433 -0.00006 -0.00020 -0.00457 -0.00474 1.88959 A49 1.93928 -0.00167 0.00019 0.00031 0.00047 1.93975 A50 1.88490 -0.00693 -0.00033 -0.00398 -0.00428 1.88063 A51 1.91193 -0.00176 0.00039 -0.00090 -0.00070 1.91123 A52 1.89275 0.00025 -0.00009 0.00070 0.00066 1.89341 A53 2.00484 0.00112 -0.00040 0.00400 0.00367 2.00851 A54 1.89673 0.00150 0.00001 0.00112 0.00117 1.89790 A55 1.91662 -0.00043 0.00007 -0.00319 -0.00304 1.91359 A56 1.83708 -0.00052 0.00001 -0.00175 -0.00178 1.83530 A57 1.95058 0.00166 0.00100 -0.00407 -0.00323 1.94735 A58 1.86765 -0.00181 -0.00051 0.00339 0.00289 1.87053 A59 1.95689 0.00148 0.00010 -0.00084 -0.00065 1.95624 A60 1.84812 -0.00015 0.00001 0.00020 0.00026 1.84838 A61 1.92395 -0.00202 -0.00090 0.00121 0.00035 1.92430 A62 1.91230 0.00077 0.00030 0.00031 0.00058 1.91289 A63 1.84917 0.00303 0.00058 0.00817 0.00876 1.85793 A64 1.99467 -0.00062 -0.00016 -0.00488 -0.00503 1.98965 A65 1.90932 -0.00188 -0.00067 -0.00233 -0.00303 1.90628 A66 1.85991 -0.00124 0.00065 -0.00106 -0.00051 1.85940 A67 1.92031 -0.00124 -0.00040 -0.00097 -0.00130 1.91901 A68 1.92765 0.00196 0.00004 0.00144 0.00150 1.92915 A69 2.01913 0.00119 0.00076 -0.00488 -0.00426 2.01487 A70 2.03940 -0.01755 0.00017 -0.00660 -0.00643 2.03297 A71 1.89746 0.00027 -0.00010 0.00203 0.00193 1.89939 A72 1.87288 -0.00135 0.00036 -0.00689 -0.00652 1.86636 A73 1.92624 -0.00051 -0.00058 0.00389 0.00302 1.92927 A74 2.17748 0.00124 0.00045 -0.00277 -0.00261 2.17486 A75 2.17933 -0.00073 0.00005 -0.00038 -0.00062 2.17871 A76 2.03957 0.00044 -0.00027 0.00242 0.00215 2.04173 A77 1.87318 -0.00171 -0.00033 0.00216 0.00183 1.87500 A78 1.93572 0.00346 0.00008 0.00809 0.00812 1.94384 A79 1.90265 -0.00188 -0.00005 -0.01851 -0.01853 1.88412 A80 1.92469 0.00004 0.00005 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1.93927 -0.00131 0.00024 -0.00315 -0.00291 1.93635 A100 1.85425 0.00030 -0.00023 0.00162 0.00139 1.85564 A101 1.87538 0.00403 0.00076 0.00326 0.00399 1.87937 A102 1.87593 0.00208 0.00015 0.00393 0.00406 1.87999 A103 1.92342 -0.00444 -0.00028 -0.00758 -0.00786 1.91556 A104 1.91055 -0.00309 -0.00013 0.00534 0.00516 1.91571 A105 1.94363 0.00050 0.00000 -0.00413 -0.00410 1.93953 A106 1.93282 0.00103 -0.00047 -0.00040 -0.00083 1.93199 A107 2.04770 -0.00096 0.00035 0.00043 0.00070 2.04840 A108 2.06253 0.00119 0.00019 0.00119 0.00137 2.06390 A109 1.85986 0.00021 -0.00001 0.00104 0.00103 1.86088 A110 1.86802 -0.00005 0.00012 -0.00079 -0.00067 1.86735 A111 2.20499 -0.00618 0.00007 0.00087 0.00082 2.20580 A112 2.03370 0.00120 -0.00005 -0.00524 -0.00506 2.02864 A113 2.34134 -0.00218 0.00044 -0.01673 -0.01642 2.32492 A114 2.04329 0.00501 0.00003 0.00454 0.00444 2.04774 A115 1.61328 0.00656 0.00016 0.00439 0.00457 1.61785 A116 2.24796 -0.01025 0.00017 -0.00295 -0.00277 2.24518 A117 1.91273 -0.00022 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2.06974 0.00056 -0.00266 0.00994 0.00730 2.07705 D181 -2.11915 0.00054 -0.00286 0.01182 0.00894 -2.11021 D182 -0.04528 0.00032 -0.00343 0.01954 0.01610 -0.02917 D183 0.16899 0.00118 -0.00056 0.00917 0.00868 0.17767 D184 -3.02737 0.00186 0.00055 0.01275 0.01329 -3.01408 D185 2.85207 -0.00156 0.00073 -0.01548 -0.01481 2.83726 D186 1.16630 -0.00088 -0.00184 0.01377 0.01193 1.17823 D187 -3.05844 0.00053 -0.00207 0.01751 0.01544 -3.04300 D188 -0.97182 0.00024 -0.00177 0.01415 0.01238 -0.95944 D189 -3.10822 -0.00027 -0.00112 0.01361 0.01247 -3.09575 D190 1.11702 0.00007 -0.00066 0.00807 0.00741 1.12443 D191 -1.00331 0.00011 -0.00035 0.00517 0.00483 -0.99847 D192 1.08120 -0.00030 -0.00088 0.01075 0.00986 1.09106 D193 -0.97675 0.00005 -0.00042 0.00521 0.00479 -0.97195 D194 -3.09707 0.00008 -0.00010 0.00231 0.00222 -3.09485 D195 -1.05390 -0.00032 -0.00112 0.01322 0.01209 -1.04181 D196 -3.11184 0.00003 -0.00066 0.00768 0.00702 -3.10482 D197 1.05101 0.00006 -0.00035 0.00479 0.00445 1.05546 D198 1.04964 -0.00038 0.00045 -0.00486 -0.00441 1.04522 D199 -1.02649 -0.00031 0.00077 -0.00874 -0.00796 -1.03445 D200 -3.06226 0.00034 0.00112 -0.01105 -0.00994 -3.07220 D201 2.90055 -0.00027 0.00103 -0.01086 -0.00983 2.89072 D202 -0.29243 -0.00030 0.00213 -0.02352 -0.02139 -0.31381 D203 -1.32053 -0.00008 0.00105 -0.01084 -0.00979 -1.33033 D204 1.76967 -0.00012 0.00215 -0.02350 -0.02135 1.74832 D205 0.74239 -0.00037 0.00081 -0.00920 -0.00839 0.73400 D206 -2.45059 -0.00040 0.00191 -0.02187 -0.01995 -2.47054 D207 2.97481 -0.00003 0.00018 -0.00222 -0.00204 2.97276 D208 0.91654 -0.00010 0.00026 -0.00362 -0.00336 0.91318 D209 -1.10374 -0.00004 0.00038 -0.00448 -0.00410 -1.10784 D210 0.94606 -0.00016 0.00032 -0.00393 -0.00361 0.94245 D211 -1.11221 -0.00023 0.00041 -0.00533 -0.00492 -1.11713 D212 -3.13249 -0.00016 0.00052 -0.00619 -0.00566 -3.13815 D213 -1.20197 0.00003 0.00017 -0.00253 -0.00236 -1.20433 D214 3.02295 -0.00004 0.00025 -0.00393 -0.00368 3.01927 D215 1.00266 0.00002 0.00037 -0.00479 -0.00441 0.99825 D216 -1.03791 0.00021 -0.00032 0.00373 0.00340 -1.03451 D217 -3.12828 0.00008 -0.00012 0.00173 0.00162 -3.12667 D218 1.04966 0.00002 -0.00043 0.00365 0.00322 1.05288 D219 -2.90570 -0.00002 0.00076 -0.00805 -0.00729 -2.91300 D220 -0.80559 -0.00006 0.00064 -0.00767 -0.00703 -0.81262 D221 1.23308 -0.00013 0.00097 -0.00970 -0.00874 1.22435 D222 -0.88676 0.00004 -0.00046 0.00527 0.00482 -0.88194 D223 1.19430 -0.00010 -0.00028 0.00381 0.00353 1.19784 D224 -3.03706 -0.00023 -0.00025 0.00229 0.00204 -3.03502 D225 1.16248 0.00019 -0.00057 0.00696 0.00639 1.16888 D226 -3.03964 0.00005 -0.00039 0.00551 0.00511 -3.03453 D227 -0.98782 -0.00008 -0.00037 0.00398 0.00362 -0.98420 D228 -3.06625 0.00022 -0.00060 0.00725 0.00665 -3.05960 D229 -0.98519 0.00008 -0.00042 0.00579 0.00537 -0.97982 D230 1.06664 -0.00004 -0.00039 0.00427 0.00388 1.07051 D231 -0.94108 0.00026 -0.00243 0.02681 0.02438 -0.91670 D232 1.23217 0.00032 -0.00233 0.02606 0.02373 1.25590 D233 -2.97519 0.00029 -0.00232 0.02603 0.02371 -2.95148 D234 -1.17782 -0.00013 -0.00012 0.00024 0.00012 -1.17769 D235 0.90820 -0.00001 0.00039 -0.00539 -0.00500 0.90320 D236 3.03511 -0.00005 0.00026 -0.00558 -0.00532 3.02979 D237 3.02776 -0.00008 -0.00029 0.00163 0.00135 3.02911 D238 -1.16941 0.00004 0.00022 -0.00400 -0.00378 -1.17319 D239 0.95751 0.00000 0.00009 -0.00419 -0.00410 0.95341 D240 1.00174 -0.00003 -0.00026 0.00176 0.00150 1.00324 D241 3.08775 0.00009 0.00025 -0.00388 -0.00362 3.08413 D242 -1.06852 0.00005 0.00012 -0.00406 -0.00394 -1.07246 D243 1.21240 0.00081 -0.00510 0.05845 0.05335 1.26575 D244 -0.93974 0.00082 -0.00491 0.05578 0.05087 -0.88887 D245 -2.99496 0.00082 -0.00498 0.05651 0.05152 -2.94343 D246 3.11721 0.00000 0.00052 -0.00604 -0.00552 3.11168 D247 0.02752 0.00000 -0.00060 0.00675 0.00615 0.03367 D248 -1.05945 -0.00003 -0.00002 0.00032 0.00030 -1.05916 D249 1.05030 0.00004 -0.00009 0.00094 0.00085 1.05115 D250 3.13553 0.00001 -0.00005 0.00059 0.00054 3.13607 Item Value Threshold Converged? Maximum Force 0.017551 0.000450 NO RMS Force 0.001767 0.000300 NO Maximum Displacement 0.692914 0.001800 NO RMS Displacement 0.123364 0.001200 NO Predicted change in Energy=-2.953677D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 04:12:08 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.454262 0.622450 1.916190 2 6 0 -4.599389 -0.573176 -0.130153 3 6 0 -6.001328 -0.016225 -0.325503 4 6 0 -6.703852 -0.024131 1.054352 5 6 0 -5.773446 0.480093 2.126227 6 1 0 -6.562251 -0.664118 -1.010176 7 1 0 -7.584272 0.628803 0.988885 8 1 0 -6.194860 0.705268 3.098983 9 1 0 -4.644305 -1.557718 0.343640 10 8 0 -3.851875 0.307203 0.724190 11 8 0 -3.838456 -0.611836 -1.307196 12 8 0 -5.872500 1.309068 -0.855998 13 1 0 -6.758641 1.624779 -1.090605 14 8 0 -7.223685 -1.318373 1.341046 15 1 0 -6.550946 -1.824113 1.823584 16 6 0 -3.388792 0.982183 2.933071 17 8 0 -3.567980 1.988503 3.802241 18 8 0 -2.365746 0.338059 2.965467 19 6 0 -4.687147 2.888387 3.803392 20 1 0 -4.336286 3.777273 4.328312 21 1 0 -4.998477 3.152796 2.789406 22 1 0 -5.528360 2.456442 4.352569 23 6 0 -2.534832 -1.576414 -3.083833 24 6 0 -0.863780 -0.747643 -1.550487 25 6 0 -1.251446 -1.697927 -0.393011 26 6 0 -2.412244 -2.609533 -0.841795 27 6 0 -3.357622 -1.885017 -1.802408 28 1 0 -2.577636 -2.462077 -3.724763 29 1 0 -1.587258 -1.092625 0.455453 30 1 0 -1.970627 -3.438233 -1.420051 31 1 0 -4.213724 -2.521538 -2.052080 32 1 0 -1.435301 0.179767 -1.468239 33 8 0 -1.160845 -1.349155 -2.823778 34 8 0 0.495515 -0.500937 -1.507834 35 8 0 -0.192807 -2.489935 0.113340 36 1 0 0.301669 -2.866039 -0.632733 37 8 0 -3.136273 -3.130892 0.258846 38 1 0 -2.487681 -3.541528 0.855567 39 6 0 -3.156275 -0.404270 -3.853914 40 8 0 -4.073816 -0.844332 -4.714858 41 8 0 -2.833083 0.761550 -3.717683 42 6 0 1.314208 1.727692 -1.056343 43 6 0 3.150720 0.175408 -0.591326 44 6 0 3.471032 0.359261 -2.077320 45 6 0 2.209949 0.357058 -2.973013 46 6 0 0.953181 0.709780 -2.159190 47 1 0 1.774037 2.598290 -1.548870 48 1 0 4.118123 -0.472427 -2.386397 49 1 0 2.375523 1.147990 -3.711408 50 1 0 0.167939 1.097600 -2.810776 51 1 0 2.734172 -0.814881 -0.388115 52 8 0 2.210204 1.169251 -0.111487 53 8 0 4.346190 0.357049 0.110010 54 8 0 4.100621 1.619883 -2.271495 55 1 0 4.830422 1.667870 -1.630875 56 8 0 2.019720 -0.832112 -3.702836 57 1 0 1.620207 -1.476222 -3.096485 58 6 0 0.001951 2.241442 -0.436852 59 8 0 -0.346606 2.165968 0.836340 60 8 0 -0.816255 2.723363 -1.218675 61 6 0 0.468833 1.780800 1.982417 62 1 0 1.235546 2.534868 2.155876 63 1 0 -0.243058 1.759502 2.805815 64 1 0 0.921837 0.806923 1.833175 65 6 0 5.774944 -1.290645 1.167211 66 6 0 7.235745 0.368127 2.036354 67 6 0 6.091524 1.369250 2.274275 68 6 0 4.755963 0.618210 2.467071 69 6 0 4.545651 -0.393607 1.324809 70 1 0 5.878469 -1.887420 2.087806 71 1 0 6.009408 1.996192 1.380253 72 1 0 4.794697 0.075987 3.418666 73 1 0 3.657383 -1.001508 1.525800 74 1 0 8.147544 0.891572 1.730327 75 8 0 6.956043 -0.518719 0.965670 76 8 0 7.427374 -0.314054 3.259723 77 1 0 8.266322 -0.799404 3.214111 78 8 0 6.401073 2.238216 3.339892 79 1 0 6.646301 1.675256 4.093464 80 8 0 3.646034 1.488724 2.552713 81 1 0 3.503327 1.830698 1.652556 82 6 0 5.624811 -2.275163 0.008572 83 8 0 6.789888 -2.834463 -0.322391 84 8 0 4.556210 -2.560622 -0.497718 85 6 0 6.740751 -3.809389 -1.384059 86 1 0 6.092820 -4.643718 -1.104490 87 1 0 6.364767 -3.350717 -2.301696 88 1 0 7.769063 -4.144489 -1.514024 89 6 0 -4.738907 0.148526 -5.529497 90 1 0 -4.002259 0.758914 -6.055011 91 1 0 -5.348418 -0.417178 -6.232230 92 1 0 -5.368629 0.785236 -4.901801 93 19 0 -3.339034 2.226361 -1.524015 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0844270 0.0302308 0.0265589 Leave Link 202 at Thu Oct 23 04:12:08 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9048.0404131030 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 04:12:08 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= 883 RedAO= T EigKep= 1.05D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 746 761 763 770 785 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 04:12:11 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 04:12:11 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= -0.004001 -0.010741 0.000986 Rot= 1.000000 -0.000246 -0.000230 -0.000788 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.86110823011 Leave Link 401 at Thu Oct 23 04:12:30 2014, MaxMem= 1048576000 cpu: 152.6 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.01283818762 DIIS: error= 4.39D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.01283818762 IErMin= 1 ErrMin= 4.39D-03 ErrMax= 4.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-02 BMatP= 2.92D-02 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.39D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.883 Goal= None Shift= 0.000 GapD= 0.883 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.24D-04 MaxDP=2.80D-02 OVMax= 2.92D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.24D-04 CP: 9.99D-01 E= -3496.06727490511 Delta-E= -0.054436717492 Rises=F Damp=F DIIS: error= 8.50D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.06727490511 IErMin= 2 ErrMin= 8.50D-04 ErrMax= 8.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-04 BMatP= 2.92D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.50D-03 Coeff-Com: -0.481D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.477D-01 0.105D+01 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=7.48D-05 MaxDP=7.08D-03 DE=-5.44D-02 OVMax= 1.27D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 7.18D-05 CP: 9.99D-01 1.06D+00 E= -3496.06688867544 Delta-E= 0.000386229665 Rises=F Damp=F DIIS: error= 1.01D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.06727490511 IErMin= 2 ErrMin= 8.50D-04 ErrMax= 1.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-03 BMatP= 7.31D-04 IDIUse=3 WtCom= 2.39D-01 WtEn= 7.61D-01 Coeff-Com: -0.501D-01 0.670D+00 0.380D+00 Coeff-En: 0.000D+00 0.603D+00 0.397D+00 Coeff: -0.120D-01 0.619D+00 0.393D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=4.77D-05 MaxDP=5.93D-03 DE= 3.86D-04 OVMax= 9.96D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.07D-05 CP: 9.99D-01 1.08D+00 4.07D-01 E= -3496.06813552117 Delta-E= -0.001246845732 Rises=F Damp=F DIIS: error= 3.42D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.06813552117 IErMin= 4 ErrMin= 3.42D-04 ErrMax= 3.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-04 BMatP= 7.31D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.42D-03 Coeff-Com: -0.208D-01 0.232D+00 0.239D+00 0.550D+00 Coeff-En: 0.000D+00 0.000D+00 0.266D-01 0.973D+00 Coeff: -0.208D-01 0.231D+00 0.238D+00 0.552D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=2.06D-03 DE=-1.25D-03 OVMax= 2.37D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.24D-06 CP: 9.99D-01 1.09D+00 4.84D-01 7.17D-01 E= -3496.06821188902 Delta-E= -0.000076367849 Rises=F Damp=F DIIS: error= 9.98D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.06821188902 IErMin= 5 ErrMin= 9.98D-05 ErrMax= 9.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-05 BMatP= 1.14D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.611D-02 0.530D-01 0.101D+00 0.362D+00 0.490D+00 Coeff: -0.611D-02 0.530D-01 0.101D+00 0.362D+00 0.490D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=4.23D-06 MaxDP=5.90D-04 DE=-7.64D-05 OVMax= 5.50D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.57D-06 CP: 9.99D-01 1.09D+00 4.92D-01 7.93D-01 6.49D-01 E= -3496.06822411253 Delta-E= -0.000012223503 Rises=F Damp=F DIIS: error= 2.57D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.06822411253 IErMin= 6 ErrMin= 2.57D-05 ErrMax= 2.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-07 BMatP= 1.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-03-0.318D-02 0.176D-01 0.966D-01 0.216D+00 0.673D+00 Coeff: -0.378D-03-0.318D-02 0.176D-01 0.966D-01 0.216D+00 0.673D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=1.61D-04 DE=-1.22D-05 OVMax= 2.48D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.57D-07 CP: 9.99D-01 1.09D+00 4.98D-01 8.06D-01 6.94D-01 CP: 7.40D-01 E= -3496.06822454156 Delta-E= -0.000000429036 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.06822454156 IErMin= 7 ErrMin= 1.50D-05 ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-07 BMatP= 6.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.404D-03-0.778D-02 0.102D-03 0.213D-01 0.805D-01 0.417D+00 Coeff-Com: 0.489D+00 Coeff: 0.404D-03-0.778D-02 0.102D-03 0.213D-01 0.805D-01 0.417D+00 Coeff: 0.489D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=5.29D-07 MaxDP=9.52D-05 DE=-4.29D-07 OVMax= 1.01D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.51D-07 CP: 9.99D-01 1.09D+00 4.98D-01 8.11D-01 7.03D-01 CP: 8.10D-01 6.18D-01 E= -3496.06822467420 Delta-E= -0.000000132643 Rises=F Damp=F DIIS: error= 8.03D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.06822467420 IErMin= 8 ErrMin= 8.03D-06 ErrMax= 8.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-08 BMatP= 1.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-03-0.469D-02-0.255D-02 0.172D-04 0.210D-01 0.178D+00 Coeff-Com: 0.313D+00 0.495D+00 Coeff: 0.318D-03-0.469D-02-0.255D-02 0.172D-04 0.210D-01 0.178D+00 Coeff: 0.313D+00 0.495D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=1.91D-07 MaxDP=3.31D-05 DE=-1.33D-07 OVMax= 4.14D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.37D-07 CP: 9.99D-01 1.09D+00 4.98D-01 8.11D-01 7.07D-01 CP: 8.26D-01 6.96D-01 7.14D-01 E= -3496.06822469362 Delta-E= -0.000000019412 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.06822469362 IErMin= 9 ErrMin= 2.02D-06 ErrMax= 2.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-09 BMatP= 2.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.964D-04-0.109D-02-0.143D-02-0.403D-02-0.379D-02 0.219D-01 Coeff-Com: 0.834D-01 0.281D+00 0.624D+00 Coeff: 0.964D-04-0.109D-02-0.143D-02-0.403D-02-0.379D-02 0.219D-01 Coeff: 0.834D-01 0.281D+00 0.624D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=6.88D-08 MaxDP=1.10D-05 DE=-1.94D-08 OVMax= 1.28D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.65D-08 CP: 9.99D-01 1.09D+00 4.98D-01 8.12D-01 7.08D-01 CP: 8.34D-01 7.11D-01 7.90D-01 7.74D-01 E= -3496.06822469615 Delta-E= -0.000000002532 Rises=F Damp=F DIIS: error= 3.85D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.06822469615 IErMin=10 ErrMin= 3.85D-07 ErrMax= 3.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-10 BMatP= 2.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-04-0.810D-05-0.427D-03-0.203D-02-0.420D-02-0.875D-02 Coeff-Com: 0.656D-02 0.851D-01 0.312D+00 0.612D+00 Coeff: 0.131D-04-0.810D-05-0.427D-03-0.203D-02-0.420D-02-0.875D-02 Coeff: 0.656D-02 0.851D-01 0.312D+00 0.612D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=2.36D-08 MaxDP=2.19D-06 DE=-2.53D-09 OVMax= 3.68D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.68D-08 CP: 9.99D-01 1.09D+00 4.98D-01 8.12D-01 7.08D-01 CP: 8.34D-01 7.18D-01 8.09D-01 8.28D-01 7.70D-01 E= -3496.06822469638 Delta-E= -0.000000000227 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.06822469638 IErMin=11 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-11 BMatP= 2.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-05 0.146D-03-0.697D-04-0.706D-03-0.204D-02-0.821D-02 Coeff-Com: -0.715D-02 0.139D-01 0.106D+00 0.376D+00 0.522D+00 Coeff: -0.488D-05 0.146D-03-0.697D-04-0.706D-03-0.204D-02-0.821D-02 Coeff: -0.715D-02 0.139D-01 0.106D+00 0.376D+00 0.522D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=9.58D-09 MaxDP=1.44D-06 DE=-2.27D-10 OVMax= 1.70D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.73D-09 CP: 9.99D-01 1.09D+00 4.98D-01 8.12D-01 7.08D-01 CP: 8.34D-01 7.19D-01 8.16D-01 8.41D-01 8.20D-01 CP: 6.13D-01 E= -3496.06822469614 Delta-E= 0.000000000236 Rises=F Damp=F DIIS: error= 6.11D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -3496.06822469638 IErMin=12 ErrMin= 6.11D-08 ErrMax= 6.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-12 BMatP= 6.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.446D-05 0.922D-04 0.537D-06-0.229D-03-0.833D-03-0.419D-02 Coeff-Com: -0.513D-02-0.261D-03 0.332D-01 0.166D+00 0.317D+00 0.494D+00 Coeff: -0.446D-05 0.922D-04 0.537D-06-0.229D-03-0.833D-03-0.419D-02 Coeff: -0.513D-02-0.261D-03 0.332D-01 0.166D+00 0.317D+00 0.494D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=3.22D-09 MaxDP=5.78D-07 DE= 2.36D-10 OVMax= 6.12D-07 SCF Done: E(RB3LYP) = -3496.06822470 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0075 KE= 3.470149147921D+03 PE=-2.626862357655D+04 EE= 1.025436579083D+04 Leave Link 502 at Thu Oct 23 04:18:01 2014, MaxMem= 1048576000 cpu: 2636.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 04:18:02 2014, MaxMem= 1048576000 cpu: 5.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 04:18:02 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 04:19:31 2014, MaxMem= 1048576000 cpu: 706.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.44286925D+00 1.10934057D-01-1.42748322D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001117976 0.000691542 0.000265753 2 6 0.003293149 -0.002079795 0.000296567 3 6 -0.000013220 -0.000271831 -0.000449262 4 6 -0.000708854 0.000545972 0.000217868 5 6 0.000456495 0.000785877 0.000193276 6 1 0.000251780 0.000022322 0.000141931 7 1 0.000403158 0.000553750 0.000122081 8 1 -0.000093526 -0.000726449 0.000024846 9 1 -0.000625167 0.000031082 -0.000174446 10 8 -0.000338053 0.000260185 0.000732954 11 8 -0.004152781 0.000034091 -0.002113574 12 8 -0.000331451 -0.000152869 -0.000083446 13 1 -0.000431682 0.000273836 0.000116208 14 8 0.000009517 0.000111718 -0.000774768 15 1 0.000003695 -0.000157113 0.000543397 16 6 -0.002174844 -0.000757395 0.001189896 17 8 -0.000516396 -0.001334684 0.000571792 18 8 0.001421010 0.000600669 -0.001461628 19 6 0.000059415 0.000754999 -0.000786627 20 1 -0.000094456 0.000181824 -0.000140718 21 1 -0.000080670 -0.000200541 -0.000028714 22 1 0.000159934 0.000135026 0.000188145 23 6 -0.002652633 -0.001601671 0.001262627 24 6 -0.001679736 -0.000467341 0.001125826 25 6 -0.000688520 0.000063819 0.001422983 26 6 0.000478225 -0.000328364 -0.000465844 27 6 0.002495354 0.000265852 0.002110167 28 1 0.000028195 0.000680345 -0.000117890 29 1 0.000316219 -0.000184700 -0.000616361 30 1 -0.000089087 0.000415458 -0.000559155 31 1 -0.000206308 0.000644212 -0.000047170 32 1 0.000699677 -0.000567890 -0.000233091 33 8 0.000586953 -0.000149017 0.000496637 34 8 0.000437956 0.000117473 -0.001832169 35 8 0.000130051 -0.000281921 0.000764276 36 1 0.000426603 0.000039403 -0.000290378 37 8 -0.001281963 -0.000295966 -0.000599759 38 1 0.000616733 0.000437937 0.000551435 39 6 0.003347051 -0.001830548 -0.005226065 40 8 -0.000026929 0.000669660 0.001717975 41 8 -0.001914865 0.001391836 0.001065034 42 6 -0.000252029 0.000553077 0.000298582 43 6 -0.000575313 -0.001380172 -0.000311899 44 6 0.000444909 0.000150205 -0.000458228 45 6 -0.000240090 0.000288012 -0.000438492 46 6 0.000916443 -0.000355466 0.000348417 47 1 -0.000541041 -0.000271426 0.000175063 48 1 -0.000295062 0.000346533 0.000156282 49 1 -0.000403933 0.000155411 0.000286380 50 1 0.000632198 -0.000053483 0.000303422 51 1 0.000133283 0.000528813 -0.000276439 52 8 0.000588639 0.001316338 0.000051367 53 8 -0.000954860 0.000968263 0.000508642 54 8 -0.000216475 -0.000189019 -0.000317547 55 1 0.000209922 0.000076413 0.000159309 56 8 0.001665955 -0.000394474 -0.000119575 57 1 -0.001162096 -0.000178593 0.000029613 58 6 0.000146774 0.001136727 0.001450116 59 8 -0.000049201 0.000287668 -0.000750568 60 8 0.000426441 -0.000412523 0.000257953 61 6 0.000487273 0.000042091 0.000284567 62 1 0.000590354 -0.000109928 -0.000190490 63 1 0.000347074 -0.000690410 -0.000146038 64 1 0.000125633 -0.000496972 -0.000217450 65 6 0.000633790 0.000439344 -0.000054223 66 6 0.000159595 0.000401953 -0.000048870 67 6 0.000107613 -0.000432198 -0.000287646 68 6 -0.000637108 -0.000027929 -0.000773423 69 6 0.000076815 0.000258044 0.000563767 70 1 -0.000108179 -0.000264984 -0.000411579 71 1 0.000096355 0.000126795 0.000157913 72 1 -0.000233160 -0.000341137 -0.000318104 73 1 0.000248741 0.000138513 0.000137191 74 1 -0.000208062 0.000066872 -0.000098354 75 8 -0.000175323 -0.000722623 0.000115833 76 8 -0.000295149 0.000287883 0.000278223 77 1 0.000210362 -0.000154943 -0.000028431 78 8 -0.000360763 -0.000003388 0.000015496 79 1 0.000429382 -0.000149376 0.000291720 80 8 0.000473775 0.000811426 0.000097719 81 1 -0.000951362 -0.000022348 -0.000420189 82 6 0.000569368 -0.001553033 0.001309468 83 8 -0.000247784 0.000858293 -0.000264210 84 8 -0.000027560 -0.000284235 -0.000405492 85 6 0.000056287 0.000054792 0.000010565 86 1 -0.000004875 0.000001617 0.000014103 87 1 0.000034827 -0.000053194 -0.000050530 88 1 -0.000029364 -0.000022858 -0.000057451 89 6 -0.000231238 0.000177614 0.000304254 90 1 0.000157034 -0.000096871 -0.000042541 91 1 -0.000056717 -0.000014690 0.000065422 92 1 0.000060326 0.000013506 -0.000292207 93 19 -0.000410428 0.000869277 -0.000012018 ------------------------------------------------------------------- Cartesian Forces: Max 0.005226065 RMS 0.000816864 Leave Link 716 at Thu Oct 23 04:19:31 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006291422 RMS 0.000914307 Search for a local minimum. Step number 18 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .91431D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 17 18 DE= -2.04D-03 DEPred=-2.95D-03 R= 6.92D-01 TightC=F SS= 1.41D+00 RLast= 3.87D-01 DXNew= 1.2613D-01 1.1616D+00 Trust test= 6.92D-01 RLast= 3.87D-01 DXMaxT set to 1.26D-01 ITU= 1 0 -1 1 0 -1 0 -1 1 1 0 -1 0 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.00299 0.00350 0.00368 0.00440 Eigenvalues --- 0.00480 0.00519 0.00553 0.00653 0.00748 Eigenvalues --- 0.00771 0.00849 0.00894 0.00954 0.01105 Eigenvalues --- 0.01187 0.01237 0.01294 0.01347 0.01389 Eigenvalues --- 0.01475 0.01494 0.01503 0.01503 0.01511 Eigenvalues --- 0.01524 0.01542 0.01555 0.01566 0.01608 Eigenvalues --- 0.01665 0.01676 0.01696 0.01707 0.01708 Eigenvalues --- 0.01719 0.01724 0.01876 0.02032 0.02197 Eigenvalues --- 0.02261 0.02305 0.02412 0.02633 0.02798 Eigenvalues --- 0.02963 0.03105 0.03179 0.03214 0.03533 Eigenvalues --- 0.03796 0.04187 0.04223 0.04299 0.04359 Eigenvalues --- 0.04396 0.04507 0.04558 0.04748 0.04805 Eigenvalues --- 0.04807 0.04868 0.04889 0.04977 0.05055 Eigenvalues --- 0.05141 0.05203 0.05281 0.05302 0.05377 Eigenvalues --- 0.05460 0.05608 0.05666 0.05783 0.05829 Eigenvalues --- 0.06013 0.06209 0.06256 0.06368 0.06521 Eigenvalues --- 0.06574 0.06730 0.06867 0.06938 0.06964 Eigenvalues --- 0.07049 0.07068 0.07113 0.07173 0.07258 Eigenvalues --- 0.07357 0.07668 0.07696 0.07917 0.08224 Eigenvalues --- 0.08314 0.09169 0.09480 0.09673 0.10112 Eigenvalues --- 0.10180 0.10299 0.10337 0.10359 0.10414 Eigenvalues --- 0.10784 0.10803 0.10807 0.10921 0.11147 Eigenvalues --- 0.11230 0.11425 0.11727 0.12488 0.13461 Eigenvalues --- 0.14338 0.14636 0.15120 0.15493 0.15877 Eigenvalues --- 0.15971 0.15986 0.15996 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16009 0.16020 0.16041 0.16122 0.16178 Eigenvalues --- 0.16382 0.16618 0.16788 0.17233 0.17409 Eigenvalues --- 0.17853 0.17994 0.18681 0.18869 0.19016 Eigenvalues --- 0.19197 0.19725 0.19788 0.19930 0.20126 Eigenvalues --- 0.20222 0.20678 0.21298 0.21628 0.23019 Eigenvalues --- 0.23166 0.23729 0.24102 0.24550 0.24658 Eigenvalues --- 0.24797 0.24966 0.24983 0.24989 0.24996 Eigenvalues --- 0.25003 0.25010 0.25108 0.25237 0.25407 Eigenvalues --- 0.25600 0.25675 0.25924 0.26089 0.26336 Eigenvalues --- 0.26361 0.26428 0.26618 0.26734 0.27002 Eigenvalues --- 0.27240 0.27343 0.28808 0.29243 0.29452 Eigenvalues --- 0.29963 0.31142 0.31233 0.31365 0.31471 Eigenvalues --- 0.31550 0.31578 0.31609 0.31673 0.31727 Eigenvalues --- 0.31825 0.31881 0.31904 0.31925 0.31941 Eigenvalues --- 0.32005 0.32014 0.32029 0.32062 0.32126 Eigenvalues --- 0.33606 0.33738 0.33803 0.34036 0.34076 Eigenvalues --- 0.34161 0.34176 0.34188 0.34225 0.34229 Eigenvalues --- 0.34238 0.34375 0.34446 0.34470 0.39139 Eigenvalues --- 0.39834 0.40103 0.40514 0.40813 0.41163 Eigenvalues --- 0.41252 0.41271 0.41720 0.42400 0.42712 Eigenvalues --- 0.43274 0.43356 0.43471 0.43623 0.43797 Eigenvalues --- 0.43883 0.44945 0.45072 0.45449 0.45639 Eigenvalues --- 0.45722 0.45858 0.45900 0.46011 0.46727 Eigenvalues --- 0.47701 0.51832 0.52636 0.53295 0.54381 Eigenvalues --- 0.54725 0.56618 0.57652 0.57669 0.57736 Eigenvalues --- 0.57805 0.57997 0.58140 0.58180 0.59248 Eigenvalues --- 0.63125 0.64846 0.80825 0.96194 0.96911 Eigenvalues --- 1.01439 1.66805 3.52916 RFO step: Lambda=-3.01062539D-03 EMin= 2.96245878D-03 Quartic linear search produced a step of 0.14620. Iteration 1 RMS(Cart)= 0.12313466 RMS(Int)= 0.00208985 Iteration 2 RMS(Cart)= 0.00526153 RMS(Int)= 0.00029098 Iteration 3 RMS(Cart)= 0.00000933 RMS(Int)= 0.00029094 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029094 ITry= 1 IFail=0 DXMaxC= 5.32D-01 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53859 -0.00023 0.00017 -0.00064 -0.00043 2.53816 R2 2.59321 0.00007 0.00004 0.00019 0.00024 2.59344 R3 2.86509 -0.00134 -0.00011 -0.00498 -0.00510 2.85999 R4 2.87449 0.00086 -0.00037 0.00282 0.00243 2.87692 R5 2.06648 -0.00008 0.00056 -0.00003 0.00053 2.06701 R6 2.71473 0.00080 0.00009 0.00336 0.00341 2.71814 R7 2.64962 -0.00043 -0.00066 -0.00242 -0.00308 2.64654 R8 2.92609 0.00015 0.00011 0.00127 0.00136 2.92745 R9 2.07283 -0.00023 0.00011 -0.00113 -0.00102 2.07181 R10 2.70859 0.00004 -0.00017 -0.00016 -0.00033 2.70826 R11 2.84642 -0.00005 -0.00003 -0.00027 -0.00026 2.84615 R12 2.07504 0.00000 0.00022 0.00007 0.00030 2.07534 R13 2.69077 -0.00002 -0.00005 0.00063 0.00058 2.69135 R14 2.04802 -0.00009 0.00001 -0.00049 -0.00048 2.04754 R15 2.73680 -0.00027 -0.00046 -0.00113 -0.00159 2.73520 R16 1.83212 0.00046 -0.00007 0.00138 0.00131 1.83343 R17 1.83332 0.00035 -0.00011 0.00103 0.00092 1.83424 R18 2.53551 -0.00041 -0.00019 -0.00219 -0.00238 2.53312 R19 2.28537 0.00084 0.00033 0.00200 0.00233 2.28770 R20 2.71380 0.00052 0.00010 0.00244 0.00254 2.71634 R21 2.06038 0.00005 -0.00003 0.00004 0.00001 2.06039 R22 2.06578 0.00001 -0.00001 0.00016 0.00016 2.06594 R23 2.06647 -0.00008 -0.00004 -0.00046 -0.00050 2.06597 R24 2.93624 0.00032 0.00030 0.00057 0.00087 2.93711 R25 2.06752 -0.00048 0.00008 -0.00216 -0.00208 2.06544 R26 2.67723 0.00115 0.00026 0.00182 0.00207 2.67929 R27 2.89883 0.00089 0.00000 0.00343 0.00343 2.90226 R28 2.92332 0.00041 0.00072 0.00335 0.00405 2.92738 R29 2.06447 -0.00087 0.00019 -0.00217 -0.00198 2.06249 R30 2.71972 0.00035 -0.00050 -0.00040 -0.00089 2.71883 R31 2.61190 0.00211 0.00018 0.00479 0.00497 2.61687 R32 2.91526 0.00077 -0.00030 0.00152 0.00122 2.91648 R33 2.06927 -0.00068 0.00013 -0.00250 -0.00237 2.06690 R34 2.67541 0.00072 0.00005 0.00208 0.00213 2.67753 R35 2.89162 0.00017 -0.00002 -0.00033 -0.00032 2.89130 R36 2.08397 -0.00006 0.00011 -0.00032 -0.00021 2.08376 R37 2.67745 0.00025 -0.00017 -0.00030 -0.00046 2.67698 R38 2.07044 -0.00020 0.00017 -0.00079 -0.00062 2.06982 R39 2.73819 0.00135 0.00027 0.00443 0.00470 2.74288 R40 1.83468 0.00042 -0.00011 0.00123 0.00112 1.83580 R41 1.83738 0.00056 -0.00009 0.00167 0.00158 1.83897 R42 2.51891 -0.00131 -0.00021 -0.00454 -0.00474 2.51417 R43 2.30062 0.00094 0.00018 0.00201 0.00219 2.30281 R44 2.73309 0.00006 0.00008 0.00124 0.00132 2.73441 R45 2.91702 0.00263 -0.00084 0.00004 -0.00082 2.91620 R46 2.08039 -0.00052 0.00004 -0.00240 -0.00236 2.07803 R47 2.67743 -0.00171 0.00039 -0.00037 0.00002 2.67745 R48 2.90903 -0.00094 -0.00044 0.00045 0.00002 2.90904 R49 2.89355 0.00019 0.00013 -0.00085 -0.00073 2.89283 R50 2.06619 -0.00058 0.00009 -0.00209 -0.00200 2.06419 R51 2.74013 -0.00160 0.00046 0.00245 0.00291 2.74304 R52 2.64157 -0.00076 -0.00008 -0.00036 -0.00044 2.64113 R53 2.92304 -0.00003 0.00029 0.00086 0.00115 2.92419 R54 2.07522 -0.00048 0.00021 -0.00154 -0.00133 2.07389 R55 2.68797 -0.00008 -0.00004 -0.00001 -0.00005 2.68792 R56 2.90685 0.00069 -0.00046 0.00038 -0.00007 2.90678 R57 2.06855 -0.00014 0.00017 -0.00073 -0.00056 2.06799 R58 2.66106 0.00047 -0.00007 0.00088 0.00081 2.66187 R59 2.06281 -0.00066 0.00027 -0.00208 -0.00181 2.06100 R60 2.72475 0.00015 0.00027 0.00223 0.00250 2.72725 R61 1.83732 0.00027 -0.00007 0.00121 0.00114 1.83846 R62 1.83425 0.00062 -0.00001 0.00176 0.00175 1.83600 R63 2.49859 -0.00133 0.00003 -0.00008 -0.00006 2.49854 R64 2.32441 -0.00068 0.00028 -0.00041 0.00004 2.32444 R65 6.63946 0.00050 -0.00006 0.06708 0.06678 6.70623 R66 2.75588 0.00098 -0.00004 0.00349 0.00344 2.75933 R67 4.89313 -0.00011 0.00433 0.01961 0.02419 4.91732 R68 2.05846 0.00031 -0.00004 -0.00050 -0.00055 2.05792 R69 2.05731 -0.00032 -0.00007 -0.00107 -0.00114 2.05617 R70 2.04922 0.00053 0.00004 -0.00044 -0.00040 2.04882 R71 2.89114 0.00131 0.00018 0.00320 0.00338 2.89453 R72 2.08244 -0.00021 0.00009 -0.00099 -0.00090 2.08154 R73 2.69343 -0.00021 -0.00003 -0.00123 -0.00125 2.69218 R74 2.88718 0.00017 0.00018 0.00027 0.00045 2.88763 R75 2.90803 -0.00035 0.00003 -0.00205 -0.00203 2.90600 R76 2.06925 -0.00012 0.00012 -0.00060 -0.00048 2.06877 R77 2.67988 0.00023 -0.00024 -0.00002 -0.00026 2.67962 R78 2.67162 0.00015 0.00013 0.00160 0.00173 2.67336 R79 2.91836 -0.00018 0.00010 0.00010 0.00019 2.91855 R80 2.06929 -0.00006 0.00006 -0.00066 -0.00060 2.06869 R81 2.66342 0.00016 0.00000 0.00057 0.00057 2.66399 R82 2.91089 -0.00085 0.00006 -0.00322 -0.00316 2.90773 R83 2.07099 -0.00011 0.00011 -0.00072 -0.00062 2.07037 R84 2.67052 0.00084 -0.00006 0.00084 0.00077 2.67129 R85 2.06920 -0.00025 0.00010 -0.00121 -0.00111 2.06808 R86 1.83360 0.00026 -0.00009 0.00107 0.00098 1.83458 R87 1.83696 0.00042 -0.00007 0.00144 0.00136 1.83832 R88 1.83954 0.00052 0.00005 0.00154 0.00159 1.84113 R89 2.52104 -0.00044 0.00005 -0.00108 -0.00104 2.52000 R90 2.29874 0.00026 -0.00002 0.00016 0.00014 2.29888 R91 2.72542 0.00006 -0.00012 0.00056 0.00044 2.72586 R92 2.06498 0.00001 0.00001 -0.00001 0.00000 2.06497 R93 2.06474 0.00000 0.00001 -0.00003 -0.00001 2.06472 R94 2.05851 -0.00001 0.00001 -0.00007 -0.00006 2.05845 R95 2.06265 0.00007 0.00002 0.00010 0.00013 2.06278 R96 2.05743 0.00000 -0.00002 -0.00014 -0.00016 2.05727 R97 2.06660 -0.00020 -0.00003 -0.00074 -0.00077 2.06582 A1 2.14425 0.00006 -0.00095 -0.00285 -0.00408 2.14018 A2 2.22734 -0.00042 0.00025 -0.00103 -0.00065 2.22669 A3 1.90563 0.00037 0.00064 0.00388 0.00467 1.91030 A4 1.92563 -0.00012 0.00046 0.00177 0.00226 1.92789 A5 1.90876 -0.00063 -0.00100 -0.00755 -0.00882 1.89994 A6 1.98501 -0.00049 -0.00052 -0.00868 -0.00909 1.97592 A7 1.89173 0.00030 -0.00041 0.00004 -0.00037 1.89137 A8 1.94033 0.00028 0.00085 0.00533 0.00613 1.94646 A9 1.80673 0.00072 0.00056 0.00948 0.01014 1.81686 A10 1.87742 0.00012 -0.00065 0.00326 0.00237 1.87980 A11 1.91262 -0.00012 0.00067 0.00171 0.00245 1.91507 A12 1.87889 0.00050 -0.00050 -0.00107 -0.00149 1.87740 A13 1.89781 0.00013 -0.00003 -0.00061 -0.00054 1.89727 A14 1.95554 -0.00057 0.00055 -0.00235 -0.00178 1.95376 A15 1.94022 -0.00004 -0.00004 -0.00072 -0.00080 1.93942 A16 1.93070 0.00020 0.00068 0.00441 0.00485 1.93555 A17 1.88348 0.00003 0.00036 0.00067 0.00111 1.88459 A18 1.92805 -0.00034 -0.00052 -0.00366 -0.00411 1.92394 A19 1.91627 -0.00018 -0.00008 -0.00300 -0.00302 1.91325 A20 1.96763 0.00009 -0.00082 -0.00204 -0.00277 1.96485 A21 1.83358 0.00019 0.00041 0.00360 0.00397 1.83754 A22 2.13033 -0.00001 0.00047 0.00202 0.00222 2.13254 A23 2.09458 0.00027 0.00032 0.00186 0.00229 2.09687 A24 2.05793 -0.00027 -0.00083 -0.00406 -0.00477 2.05315 A25 2.01413 0.00028 -0.00176 -0.00570 -0.00795 2.00618 A26 2.08457 -0.00175 -0.00124 -0.00760 -0.00885 2.07573 A27 1.88442 0.00006 -0.00004 0.00144 0.00140 1.88581 A28 1.89739 0.00026 -0.00003 0.00197 0.00194 1.89933 A29 2.11599 -0.00094 0.00092 -0.00335 -0.00325 2.11274 A30 2.07839 0.00014 -0.00067 -0.00366 -0.00514 2.07326 A31 2.08873 0.00082 -0.00022 0.00789 0.00686 2.09559 A32 2.18288 -0.00090 0.00031 -0.00392 -0.00360 2.17928 A33 1.83430 0.00030 -0.00021 0.00200 0.00179 1.83609 A34 1.95279 -0.00014 -0.00013 -0.00211 -0.00224 1.95055 A35 1.93092 -0.00004 0.00044 0.00165 0.00209 1.93301 A36 1.91881 -0.00004 -0.00029 -0.00093 -0.00122 1.91759 A37 1.90477 -0.00012 -0.00011 -0.00106 -0.00117 1.90359 A38 1.92015 0.00004 0.00028 0.00047 0.00075 1.92090 A39 1.87720 0.00031 -0.00064 -0.00034 -0.00099 1.87621 A40 1.97582 -0.00088 0.00032 -0.00300 -0.00276 1.97306 A41 1.92970 0.00151 0.00116 0.01020 0.01140 1.94110 A42 1.84973 -0.00006 -0.00083 -0.00355 -0.00438 1.84534 A43 1.88453 -0.00104 0.00028 -0.00186 -0.00161 1.88293 A44 1.94171 0.00006 -0.00040 -0.00205 -0.00243 1.93928 A45 1.91139 -0.00030 0.00038 0.00048 0.00084 1.91224 A46 1.93211 -0.00106 0.00040 0.00129 0.00162 1.93373 A47 1.91029 0.00140 0.00045 0.01426 0.01476 1.92505 A48 1.88959 0.00090 -0.00069 -0.00402 -0.00470 1.88489 A49 1.93975 0.00029 0.00007 -0.00524 -0.00524 1.93452 A50 1.88063 -0.00126 -0.00063 -0.00710 -0.00777 1.87285 A51 1.91123 -0.00066 -0.00010 -0.00680 -0.00700 1.90423 A52 1.89341 -0.00010 0.00010 -0.00001 0.00013 1.89353 A53 2.00851 0.00048 0.00054 0.00337 0.00393 2.01244 A54 1.89790 0.00079 0.00017 0.00208 0.00225 1.90015 A55 1.91359 -0.00021 -0.00044 0.00216 0.00179 1.91538 A56 1.83530 -0.00022 -0.00026 -0.00049 -0.00077 1.83453 A57 1.94735 0.00223 -0.00047 0.00501 0.00448 1.95183 A58 1.87053 -0.00076 0.00042 -0.00261 -0.00218 1.86836 A59 1.95624 -0.00036 -0.00010 -0.00050 -0.00055 1.95569 A60 1.84838 -0.00078 0.00004 -0.00381 -0.00374 1.84465 A61 1.92430 -0.00104 0.00005 -0.00351 -0.00345 1.92085 A62 1.91289 0.00071 0.00009 0.00536 0.00543 1.91832 A63 1.85793 0.00066 0.00128 0.01140 0.01266 1.87060 A64 1.98965 0.00120 -0.00073 0.00537 0.00460 1.99425 A65 1.90628 -0.00114 -0.00044 -0.01080 -0.01122 1.89506 A66 1.85940 -0.00097 -0.00007 -0.00197 -0.00211 1.85729 A67 1.91901 0.00024 -0.00019 -0.00478 -0.00493 1.91408 A68 1.92915 0.00003 0.00022 0.00111 0.00133 1.93048 A69 2.01487 0.00246 -0.00062 0.00317 0.00252 2.01739 A70 2.03297 0.00481 -0.00094 -0.00390 -0.00483 2.02814 A71 1.89939 0.00011 0.00028 0.00177 0.00205 1.90144 A72 1.86636 -0.00041 -0.00095 -0.00441 -0.00536 1.86100 A73 1.92927 -0.00039 0.00044 0.00109 -0.00211 1.92715 A74 2.17486 0.00127 -0.00038 0.00296 -0.00108 2.17378 A75 2.17871 -0.00084 -0.00009 -0.00002 -0.00377 2.17494 A76 2.04173 0.00002 0.00031 -0.00063 -0.00032 2.04141 A77 1.87500 -0.00070 0.00027 0.00263 0.00291 1.87792 A78 1.94384 -0.00125 0.00119 0.00146 0.00254 1.94638 A79 1.88412 0.00629 -0.00271 -0.00544 -0.00808 1.87604 A80 1.92400 0.00113 -0.00010 -0.00384 -0.00392 1.92009 A81 1.84645 -0.00095 0.00066 0.00289 0.00353 1.84998 A82 1.98478 -0.00428 0.00062 0.00240 0.00305 1.98782 A83 1.94853 0.00025 -0.00008 0.00200 0.00194 1.95047 A84 1.95470 -0.00035 -0.00010 -0.00179 -0.00194 1.95276 A85 1.86754 0.00226 -0.00058 0.00150 0.00091 1.86844 A86 1.88827 0.00061 -0.00010 -0.00039 -0.00049 1.88777 A87 1.92864 -0.00007 0.00018 0.00275 0.00291 1.93156 A88 1.87509 -0.00284 0.00071 -0.00421 -0.00346 1.87163 A89 1.97278 -0.00055 0.00041 0.00024 0.00066 1.97344 A90 1.88123 0.00016 -0.00011 0.00048 0.00038 1.88161 A91 1.90868 0.00028 -0.00009 0.00016 0.00005 1.90873 A92 1.89268 0.00027 0.00006 0.00086 0.00093 1.89361 A93 1.85780 -0.00005 -0.00026 -0.00188 -0.00216 1.85563 A94 1.95193 -0.00013 -0.00001 0.00015 0.00014 1.95207 A95 1.93844 0.00006 0.00023 0.00265 0.00285 1.94128 A96 1.84031 0.00027 -0.00035 -0.00382 -0.00419 1.83612 A97 1.99484 -0.00060 0.00043 -0.00013 0.00035 1.99519 A98 1.89102 -0.00015 -0.00012 -0.00302 -0.00312 1.88791 A99 1.93635 0.00034 -0.00043 0.00155 0.00111 1.93747 A100 1.85564 0.00008 0.00020 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D200 -3.07220 0.00081 -0.00145 0.00588 0.00442 -3.06777 D201 2.89072 -0.00059 -0.00144 -0.05733 -0.05877 2.83195 D202 -0.31381 -0.00014 -0.00313 -0.02223 -0.02535 -0.33916 D203 -1.33033 -0.00028 -0.00143 -0.05676 -0.05820 -1.38853 D204 1.74832 0.00017 -0.00312 -0.02166 -0.02478 1.72354 D205 0.73400 -0.00066 -0.00123 -0.06158 -0.06281 0.67118 D206 -2.47054 -0.00021 -0.00292 -0.02648 -0.02940 -2.49993 D207 2.97276 -0.00005 -0.00030 -0.00575 -0.00605 2.96671 D208 0.91318 -0.00007 -0.00049 -0.00786 -0.00835 0.90483 D209 -1.10784 -0.00007 -0.00060 -0.00789 -0.00849 -1.11633 D210 0.94245 -0.00016 -0.00053 -0.00693 -0.00746 0.93499 D211 -1.11713 -0.00019 -0.00072 -0.00904 -0.00976 -1.12689 D212 -3.13815 -0.00018 -0.00083 -0.00907 -0.00990 3.13513 D213 -1.20433 -0.00012 -0.00034 -0.00821 -0.00855 -1.21289 D214 3.01927 -0.00014 -0.00054 -0.01032 -0.01085 3.00842 D215 0.99825 -0.00013 -0.00065 -0.01035 -0.01099 0.98726 D216 -1.03451 0.00010 0.00050 0.00270 0.00320 -1.03132 D217 -3.12667 0.00005 0.00024 0.00243 0.00267 -3.12400 D218 1.05288 -0.00016 0.00047 0.00112 0.00159 1.05447 D219 -2.91300 0.00008 -0.00107 -0.00426 -0.00533 -2.91833 D220 -0.81262 -0.00013 -0.00103 -0.00730 -0.00832 -0.82094 D221 1.22435 0.00000 -0.00128 -0.00553 -0.00681 1.21754 D222 -0.88194 -0.00008 0.00070 0.00841 0.00912 -0.87283 D223 1.19784 -0.00027 0.00052 0.00693 0.00745 1.20529 D224 -3.03502 -0.00019 0.00030 0.00775 0.00806 -3.02696 D225 1.16888 0.00011 0.00093 0.01122 0.01216 1.18103 D226 -3.03453 -0.00008 0.00075 0.00975 0.01049 -3.02404 D227 -0.98420 0.00000 0.00053 0.01057 0.01109 -0.97310 D228 -3.05960 0.00015 0.00097 0.01080 0.01178 -3.04782 D229 -0.97982 -0.00004 0.00078 0.00933 0.01012 -0.96970 D230 1.07051 0.00005 0.00057 0.01015 0.01072 1.08123 D231 -0.91670 0.00025 0.00356 0.02230 0.02586 -0.89084 D232 1.25590 0.00016 0.00347 0.02299 0.02645 1.28235 D233 -2.95148 0.00015 0.00347 0.02211 0.02558 -2.92590 D234 -1.17769 -0.00084 0.00002 -0.01166 -0.01164 -1.18933 D235 0.90320 0.00019 -0.00073 -0.00702 -0.00776 0.89544 D236 3.02979 0.00017 -0.00078 -0.00793 -0.00872 3.02107 D237 3.02911 -0.00078 0.00020 -0.01255 -0.01234 3.01677 D238 -1.17319 0.00025 -0.00055 -0.00791 -0.00846 -1.18165 D239 0.95341 0.00023 -0.00060 -0.00882 -0.00942 0.94399 D240 1.00324 -0.00078 0.00022 -0.01320 -0.01297 0.99027 D241 3.08413 0.00025 -0.00053 -0.00856 -0.00909 3.07504 D242 -1.07246 0.00023 -0.00058 -0.00947 -0.01005 -1.08251 D243 1.26575 0.00039 0.00780 0.04268 0.05047 1.31622 D244 -0.88887 0.00034 0.00744 0.04113 0.04858 -0.84029 D245 -2.94343 0.00047 0.00753 0.04324 0.05078 -2.89266 D246 3.11168 0.00022 -0.00081 0.01668 0.01588 3.12756 D247 0.03367 -0.00028 0.00090 -0.01878 -0.01788 0.01579 D248 -1.05916 0.00000 0.00004 0.00092 0.00097 -1.05819 D249 1.05115 0.00001 0.00012 0.00065 0.00078 1.05192 D250 3.13607 0.00002 0.00008 0.00087 0.00095 3.13701 Item Value Threshold Converged? Maximum Force 0.006291 0.000450 NO RMS Force 0.000914 0.000300 NO Maximum Displacement 0.532403 0.001800 NO RMS Displacement 0.123613 0.001200 NO Predicted change in Energy=-1.874313D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 04:19:31 2014, MaxMem= 1048576000 cpu: 4.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.548622 0.547076 1.916059 2 6 0 -4.683657 -0.535344 -0.188136 3 6 0 -6.047917 0.102894 -0.409843 4 6 0 -6.800679 0.087866 0.944026 5 6 0 -5.879690 0.463384 2.075024 6 1 0 -6.618920 -0.487324 -1.136197 7 1 0 -7.623569 0.812536 0.882415 8 1 0 -6.323103 0.633656 3.048878 9 1 0 -4.793954 -1.528963 0.255699 10 8 0 -3.928428 0.285457 0.720078 11 8 0 -3.897717 -0.574434 -1.346647 12 8 0 -5.829185 1.436751 -0.886186 13 1 0 -6.690318 1.817153 -1.120819 14 8 0 -7.427078 -1.175247 1.145329 15 1 0 -6.826575 -1.745476 1.651664 16 6 0 -3.503395 0.771157 2.987411 17 8 0 -3.671555 1.706767 3.932515 18 8 0 -2.476106 0.132256 2.942379 19 6 0 -4.740635 2.667322 3.956787 20 1 0 -4.364114 3.499112 4.552717 21 1 0 -4.995624 3.015353 2.952276 22 1 0 -5.625401 2.249969 4.444885 23 6 0 -2.527862 -1.572814 -3.068906 24 6 0 -0.881858 -0.732024 -1.511353 25 6 0 -1.320102 -1.638701 -0.334240 26 6 0 -2.470024 -2.554939 -0.803353 27 6 0 -3.387591 -1.849428 -1.803978 28 1 0 -2.564140 -2.469100 -3.693383 29 1 0 -1.683733 -1.001981 0.477341 30 1 0 -2.011749 -3.391107 -1.357170 31 1 0 -4.235743 -2.490377 -2.067623 32 1 0 -1.438146 0.206345 -1.476625 33 8 0 -1.156741 -1.365278 -2.773658 34 8 0 0.481981 -0.498551 -1.455939 35 8 0 -0.289889 -2.421272 0.243528 36 1 0 0.239613 -2.819703 -0.466839 37 8 0 -3.229133 -3.054512 0.283353 38 1 0 -2.593530 -3.427547 0.918849 39 6 0 -3.100710 -0.405285 -3.885871 40 8 0 -4.015760 -0.845298 -4.745611 41 8 0 -2.854789 0.769972 -3.677881 42 6 0 1.348194 1.722010 -1.034515 43 6 0 3.195922 0.158856 -0.614355 44 6 0 3.471877 0.317934 -2.111668 45 6 0 2.183227 0.325394 -2.968300 46 6 0 0.954478 0.701039 -2.122646 47 1 0 1.784010 2.595671 -1.540479 48 1 0 4.096310 -0.526752 -2.429471 49 1 0 2.338304 1.112034 -3.713093 50 1 0 0.160691 1.097311 -2.756962 51 1 0 2.772628 -0.821077 -0.382583 52 8 0 2.282973 1.174099 -0.121588 53 8 0 4.413138 0.339704 0.048249 54 8 0 4.112843 1.566460 -2.343017 55 1 0 4.857730 1.618325 -1.719371 56 8 0 1.957215 -0.865146 -3.686418 57 1 0 1.514812 -1.483367 -3.081417 58 6 0 0.049231 2.218446 -0.374212 59 8 0 -0.292168 2.060895 0.893365 60 8 0 -0.778707 2.723678 -1.130693 61 6 0 0.529379 1.581008 2.001008 62 1 0 1.310914 2.307446 2.218757 63 1 0 -0.171578 1.506955 2.829915 64 1 0 0.963396 0.613360 1.775726 65 6 0 5.840278 -1.259695 1.193422 66 6 0 7.318051 0.434523 1.958558 67 6 0 6.184238 1.456545 2.144917 68 6 0 4.839773 0.733478 2.379136 69 6 0 4.617636 -0.343553 1.302904 70 1 0 5.944042 -1.803010 2.145970 71 1 0 6.106970 2.038357 1.220847 72 1 0 4.869922 0.248351 3.361005 73 1 0 3.726971 -0.931206 1.545916 74 1 0 8.231698 0.932525 1.618387 75 8 0 7.026897 -0.511950 0.943604 76 8 0 7.510190 -0.173729 3.221264 77 1 0 8.342757 -0.672565 3.199425 78 8 0 6.505668 2.373945 3.165883 79 1 0 6.769193 1.846238 3.939455 80 8 0 3.741968 1.623518 2.408843 81 1 0 3.572596 1.879097 1.484059 82 6 0 5.680585 -2.314583 0.099486 83 8 0 6.852138 -2.847843 -0.248927 84 8 0 4.606806 -2.644723 -0.367326 85 6 0 6.800420 -3.869704 -1.265701 86 1 0 6.191521 -4.711701 -0.927536 87 1 0 6.377591 -3.464879 -2.188262 88 1 0 7.834358 -4.176632 -1.418372 89 6 0 -4.702694 0.150529 -5.539478 90 1 0 -3.977616 0.774638 -6.065106 91 1 0 -5.313212 -0.413879 -6.242251 92 1 0 -5.332327 0.772184 -4.897476 93 19 0 -3.322648 2.300486 -1.477654 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0853562 0.0296437 0.0261964 Leave Link 202 at Thu Oct 23 04:19:31 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9028.0135825573 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 04:19:31 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.06D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 753 761 761 762 776 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 04:19:35 2014, MaxMem= 1048576000 cpu: 24.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 04:19:35 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= 0.000614 0.003809 0.002430 Rot= 1.000000 -0.000326 0.000002 -0.000097 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.86263513893 Leave Link 401 at Thu Oct 23 04:19:55 2014, MaxMem= 1048576000 cpu: 164.0 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.00987873454 DIIS: error= 2.88D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.00987873454 IErMin= 1 ErrMin= 2.88D-03 ErrMax= 2.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-02 BMatP= 3.13D-02 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.88D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 GapD= 0.888 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.47D-04 MaxDP=2.03D-02 OVMax= 2.70D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.47D-04 CP: 9.99D-01 E= -3496.06776008457 Delta-E= -0.057881350036 Rises=F Damp=F DIIS: error= 3.77D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.06776008457 IErMin= 2 ErrMin= 3.77D-04 ErrMax= 3.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-04 BMatP= 3.13D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.77D-03 Coeff-Com: -0.553D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.550D-01 0.106D+01 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=6.79D-05 MaxDP=4.83D-03 DE=-5.79D-02 OVMax= 8.35D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.35D-05 CP: 9.99D-01 1.07D+00 E= -3496.06785222773 Delta-E= -0.000092143155 Rises=F Damp=F DIIS: error= 4.74D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.06785222773 IErMin= 2 ErrMin= 3.77D-04 ErrMax= 4.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-03 BMatP= 6.39D-04 IDIUse=3 WtCom= 3.15D-01 WtEn= 6.85D-01 Coeff-Com: -0.468D-01 0.625D+00 0.421D+00 Coeff-En: 0.000D+00 0.459D+00 0.541D+00 Coeff: -0.147D-01 0.511D+00 0.503D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=4.63D-05 MaxDP=4.53D-03 DE=-9.21D-05 OVMax= 6.41D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.14D-05 CP: 9.99D-01 1.09D+00 3.60D-01 E= -3496.06849679323 Delta-E= -0.000644565504 Rises=F Damp=F DIIS: error= 2.21D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.06849679323 IErMin= 4 ErrMin= 2.21D-04 ErrMax= 2.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-04 BMatP= 6.39D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.21D-03 Coeff-Com: -0.150D-01 0.163D+00 0.313D+00 0.539D+00 Coeff-En: 0.000D+00 0.000D+00 0.172D+00 0.828D+00 Coeff: -0.149D-01 0.162D+00 0.313D+00 0.539D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=1.77D-03 DE=-6.45D-04 OVMax= 3.38D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.88D-06 CP: 9.99D-01 1.09D+00 5.30D-01 6.47D-01 E= -3496.06863081320 Delta-E= -0.000134019963 Rises=F Damp=F DIIS: error= 1.00D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.06863081320 IErMin= 5 ErrMin= 1.00D-04 ErrMax= 1.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 1.84D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03 Coeff-Com: -0.516D-02 0.453D-01 0.162D+00 0.351D+00 0.447D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.516D-02 0.453D-01 0.162D+00 0.350D+00 0.448D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=3.86D-06 MaxDP=4.55D-04 DE=-1.34D-04 OVMax= 9.22D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.23D-06 CP: 9.99D-01 1.09D+00 5.34D-01 7.07D-01 5.84D-01 E= -3496.06863991921 Delta-E= -0.000009106016 Rises=F Damp=F DIIS: error= 2.11D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.06863991921 IErMin= 6 ErrMin= 2.11D-05 ErrMax= 2.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-07 BMatP= 1.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.419D-03-0.198D-02 0.379D-01 0.105D+00 0.234D+00 0.626D+00 Coeff: -0.419D-03-0.198D-02 0.379D-01 0.105D+00 0.234D+00 0.626D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=1.26D-04 DE=-9.11D-06 OVMax= 1.79D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.02D-07 CP: 9.99D-01 1.09D+00 5.37D-01 7.18D-01 6.27D-01 CP: 6.87D-01 E= -3496.06864037572 Delta-E= -0.000000456512 Rises=F Damp=F DIIS: error= 8.24D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.06864037572 IErMin= 7 ErrMin= 8.24D-06 ErrMax= 8.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 6.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D-03-0.683D-02 0.375D-02 0.220D-01 0.874D-01 0.385D+00 Coeff-Com: 0.508D+00 Coeff: 0.353D-03-0.683D-02 0.375D-02 0.220D-01 0.874D-01 0.385D+00 Coeff: 0.508D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=4.68D-07 MaxDP=5.69D-05 DE=-4.57D-07 OVMax= 1.09D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.79D-07 CP: 9.99D-01 1.09D+00 5.37D-01 7.20D-01 6.44D-01 CP: 7.49D-01 5.91D-01 E= -3496.06864048323 Delta-E= -0.000000107508 Rises=F Damp=F DIIS: error= 2.48D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.06864048323 IErMin= 8 ErrMin= 2.48D-06 ErrMax= 2.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 1.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-03-0.413D-02-0.159D-02 0.287D-02 0.292D-01 0.172D+00 Coeff-Com: 0.306D+00 0.496D+00 Coeff: 0.266D-03-0.413D-02-0.159D-02 0.287D-02 0.292D-01 0.172D+00 Coeff: 0.306D+00 0.496D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=2.33D-05 DE=-1.08D-07 OVMax= 5.83D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 9.99D-01 1.09D+00 5.37D-01 7.21D-01 6.43D-01 CP: 7.69D-01 6.46D-01 6.54D-01 E= -3496.06864049501 Delta-E= -0.000000011774 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.06864049501 IErMin= 9 ErrMin= 1.50D-06 ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-09 BMatP= 1.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.796D-04-0.100D-02-0.156D-02-0.250D-02-0.737D-04 0.268D-01 Coeff-Com: 0.834D-01 0.301D+00 0.594D+00 Coeff: 0.796D-04-0.100D-02-0.156D-02-0.250D-02-0.737D-04 0.268D-01 Coeff: 0.834D-01 0.301D+00 0.594D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=6.24D-08 MaxDP=7.21D-06 DE=-1.18D-08 OVMax= 1.78D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.93D-08 CP: 9.99D-01 1.09D+00 5.37D-01 7.21D-01 6.44D-01 CP: 7.71D-01 6.53D-01 7.60D-01 7.09D-01 E= -3496.06864049645 Delta-E= -0.000000001448 Rises=F Damp=F DIIS: error= 3.61D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.06864049645 IErMin=10 ErrMin= 3.61D-07 ErrMax= 3.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-10 BMatP= 2.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-04-0.131D-03-0.702D-03-0.164D-02-0.293D-02-0.246D-02 Coeff-Com: 0.151D-01 0.114D+00 0.331D+00 0.548D+00 Coeff: 0.175D-04-0.131D-03-0.702D-03-0.164D-02-0.293D-02-0.246D-02 Coeff: 0.151D-01 0.114D+00 0.331D+00 0.548D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=1.97D-08 MaxDP=2.58D-06 DE=-1.45D-09 OVMax= 4.50D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.36D-08 CP: 9.99D-01 1.09D+00 5.37D-01 7.21D-01 6.44D-01 CP: 7.71D-01 6.60D-01 7.71D-01 7.58D-01 7.17D-01 E= -3496.06864049696 Delta-E= -0.000000000506 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.06864049696 IErMin=11 ErrMin= 1.74D-07 ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-11 BMatP= 2.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-05 0.763D-04-0.204D-03-0.645D-03-0.186D-02-0.577D-02 Coeff-Com: -0.336D-02 0.247D-01 0.116D+00 0.331D+00 0.540D+00 Coeff: -0.127D-05 0.763D-04-0.204D-03-0.645D-03-0.186D-02-0.577D-02 Coeff: -0.336D-02 0.247D-01 0.116D+00 0.331D+00 0.540D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=7.84D-09 MaxDP=1.18D-06 DE=-5.06D-10 OVMax= 1.65D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.17D-09 CP: 9.99D-01 1.09D+00 5.37D-01 7.21D-01 6.44D-01 CP: 7.71D-01 6.60D-01 7.76D-01 7.73D-01 7.74D-01 CP: 6.61D-01 E= -3496.06864049671 Delta-E= 0.000000000253 Rises=F Damp=F DIIS: error= 6.41D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -3496.06864049696 IErMin=12 ErrMin= 6.41D-08 ErrMax= 6.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-12 BMatP= 3.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-05 0.649D-04-0.427D-04-0.202D-03-0.796D-03-0.328D-02 Coeff-Com: -0.406D-02 0.124D-02 0.321D-01 0.142D+00 0.340D+00 0.493D+00 Coeff: -0.302D-05 0.649D-04-0.427D-04-0.202D-03-0.796D-03-0.328D-02 Coeff: -0.406D-02 0.124D-02 0.321D-01 0.142D+00 0.340D+00 0.493D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=2.90D-09 MaxDP=4.46D-07 DE= 2.53D-10 OVMax= 5.44D-07 SCF Done: E(RB3LYP) = -3496.06864050 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0075 KE= 3.470115821499D+03 PE=-2.622862076572D+04 EE= 1.023442272117D+04 Leave Link 502 at Thu Oct 23 04:25:27 2014, MaxMem= 1048576000 cpu: 2644.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 04:25:28 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 Thu Oct 23 04:25:28 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 04:26:47 2014, MaxMem= 1048576000 cpu: 630.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.47484055D+00 2.41597684D-01-1.35530784D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166342 -0.001675298 0.000766815 2 6 0.002260055 -0.000097868 -0.000469222 3 6 -0.000231416 -0.000383116 0.000391669 4 6 -0.000162382 0.000002141 0.000026851 5 6 -0.000264091 -0.000071722 -0.000271197 6 1 0.000066278 -0.000106449 0.000033583 7 1 0.000050997 0.000299148 -0.000172134 8 1 -0.000108399 -0.000432489 0.000158048 9 1 -0.000531336 0.000410185 -0.000348625 10 8 -0.000523606 -0.000807216 0.001175505 11 8 -0.002881408 0.000245602 -0.000738673 12 8 -0.001732459 0.000738637 -0.000325864 13 1 -0.000120417 -0.000353605 0.000282996 14 8 0.000134587 -0.000048329 -0.000160495 15 1 -0.000066617 0.000208026 0.000038891 16 6 0.003824034 0.005029792 -0.006847071 17 8 -0.001390317 -0.001784610 0.002859940 18 8 -0.000779803 -0.000682752 0.002961056 19 6 0.000115017 0.000296397 -0.000437126 20 1 0.000276320 -0.000010880 -0.000026319 21 1 -0.000072100 -0.000285003 0.000162591 22 1 0.000073028 0.000038068 0.000236615 23 6 0.001888987 -0.000479052 -0.003725264 24 6 -0.001709225 -0.000218063 -0.000095131 25 6 0.000486944 0.000651639 -0.000097172 26 6 0.000563670 -0.000132692 -0.000323781 27 6 0.000696919 0.001670059 0.000767403 28 1 -0.000076523 -0.000359972 -0.000051996 29 1 0.000098340 -0.000249350 -0.000048006 30 1 -0.000100305 -0.000220538 -0.000058267 31 1 0.000120184 -0.000262104 0.000031932 32 1 -0.000086043 0.000011733 0.000411925 33 8 0.001459901 -0.000421764 0.000821793 34 8 0.000762439 0.000194389 -0.000044235 35 8 0.000158062 0.000022451 -0.000185160 36 1 0.000004913 0.000197779 -0.000030406 37 8 0.000266536 -0.000852821 -0.000462814 38 1 -0.000112854 0.000533338 0.000467527 39 6 -0.010058952 0.001297574 0.011481407 40 8 0.002379849 -0.000441130 -0.003819128 41 8 0.004510761 0.000138644 -0.003998668 42 6 0.000890197 0.000026584 0.000229238 43 6 -0.000160912 0.000051676 -0.000254143 44 6 0.000440667 0.000611708 -0.000059431 45 6 -0.000009242 -0.000156103 -0.000047959 46 6 0.000117363 -0.001321656 0.000254821 47 1 -0.000582544 -0.000007742 -0.000343463 48 1 0.000101814 -0.000216870 -0.000075681 49 1 -0.000337694 0.000340834 -0.000001390 50 1 0.000438114 0.000547207 -0.000270139 51 1 0.000026017 -0.000656321 -0.000054092 52 8 0.000427639 0.000936793 0.000229460 53 8 -0.000655911 -0.000729775 -0.000627778 54 8 -0.000096346 -0.000267014 0.000255393 55 1 -0.000194788 -0.000101991 -0.000283358 56 8 0.001061728 -0.000401728 0.000705055 57 1 -0.000671659 0.000233529 -0.000282580 58 6 -0.001101766 -0.003399083 0.000560666 59 8 0.000135138 0.001132759 -0.000819718 60 8 0.000257710 0.001530805 0.001498126 61 6 0.000861096 0.001317573 -0.000185088 62 1 0.000525638 -0.000857200 0.000225984 63 1 -0.000933592 -0.000211655 -0.000090750 64 1 -0.000101729 -0.001006784 -0.000844450 65 6 0.000386704 0.000105230 0.000172901 66 6 0.000109926 0.000212975 0.000235505 67 6 -0.000047806 -0.000247635 0.000031273 68 6 -0.000420157 0.000641459 -0.000099195 69 6 -0.000124017 0.000238554 0.000221316 70 1 -0.000551702 0.000137897 0.000402870 71 1 -0.000072812 0.000242058 0.000017369 72 1 0.000021655 -0.000150395 0.000135478 73 1 -0.000058375 -0.000333134 -0.000230528 74 1 0.000019896 -0.000041953 -0.000138559 75 8 -0.000269119 -0.000246545 0.000413151 76 8 0.000279482 -0.000415841 -0.000259073 77 1 -0.000147569 0.000095515 0.000064375 78 8 -0.000154685 0.000070513 0.000331374 79 1 0.000067871 0.000025152 -0.000317996 80 8 0.000809268 0.000431215 0.000365415 81 1 -0.000629979 0.000158623 0.000255630 82 6 0.000319121 0.002086543 -0.002436580 83 8 -0.000183785 -0.000767817 0.000196473 84 8 -0.000250904 -0.000476156 0.001200262 85 6 -0.000090211 -0.000024489 0.000162219 86 1 0.000012385 -0.000024253 -0.000047572 87 1 -0.000026346 0.000050426 0.000014017 88 1 0.000029397 0.000022754 0.000046954 89 6 0.000218811 -0.000335066 0.000078766 90 1 -0.000193833 0.000053268 -0.000156554 91 1 0.000024531 -0.000003339 -0.000098792 92 1 0.000222316 0.000026552 0.000137253 93 19 0.001239774 -0.000536437 -0.000756265 ------------------------------------------------------------------- Cartesian Forces: Max 0.011481407 RMS 0.001358267 Leave Link 716 at Thu Oct 23 04:26:47 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006125795 RMS 0.000941115 Search for a local minimum. Step number 19 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .94111D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 18 19 DE= -4.16D-04 DEPred=-1.87D-03 R= 2.22D-01 Trust test= 2.22D-01 RLast= 5.20D-01 DXMaxT set to 1.26D-01 ITU= 0 1 0 -1 1 0 -1 0 -1 1 1 0 -1 0 0 0 -1 1 0 Eigenvalues --- 0.00268 0.00302 0.00323 0.00368 0.00396 Eigenvalues --- 0.00474 0.00511 0.00547 0.00640 0.00769 Eigenvalues --- 0.00838 0.00852 0.00893 0.01066 0.01081 Eigenvalues --- 0.01191 0.01283 0.01318 0.01353 0.01430 Eigenvalues --- 0.01486 0.01498 0.01503 0.01510 0.01514 Eigenvalues --- 0.01531 0.01552 0.01567 0.01583 0.01662 Eigenvalues --- 0.01666 0.01696 0.01701 0.01708 0.01718 Eigenvalues --- 0.01722 0.01890 0.02033 0.02162 0.02259 Eigenvalues --- 0.02269 0.02387 0.02569 0.02760 0.02883 Eigenvalues --- 0.03070 0.03166 0.03191 0.03334 0.03683 Eigenvalues --- 0.04115 0.04194 0.04267 0.04334 0.04387 Eigenvalues --- 0.04418 0.04492 0.04536 0.04716 0.04796 Eigenvalues --- 0.04814 0.04856 0.04892 0.04980 0.05060 Eigenvalues --- 0.05133 0.05163 0.05281 0.05322 0.05383 Eigenvalues --- 0.05464 0.05597 0.05669 0.05789 0.05839 Eigenvalues --- 0.06007 0.06219 0.06244 0.06361 0.06526 Eigenvalues --- 0.06583 0.06730 0.06830 0.06936 0.06977 Eigenvalues --- 0.07056 0.07081 0.07108 0.07181 0.07276 Eigenvalues --- 0.07500 0.07669 0.07738 0.07925 0.08313 Eigenvalues --- 0.08348 0.09162 0.09483 0.09627 0.10112 Eigenvalues --- 0.10267 0.10307 0.10360 0.10392 0.10440 Eigenvalues --- 0.10780 0.10793 0.10808 0.10862 0.11178 Eigenvalues --- 0.11239 0.11382 0.11653 0.12578 0.13415 Eigenvalues --- 0.14383 0.14697 0.15111 0.15531 0.15839 Eigenvalues --- 0.15975 0.15983 0.15987 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16006 Eigenvalues --- 0.16015 0.16037 0.16062 0.16086 0.16175 Eigenvalues --- 0.16503 0.16604 0.16883 0.17261 0.17488 Eigenvalues --- 0.17892 0.18014 0.18682 0.18897 0.19094 Eigenvalues --- 0.19239 0.19727 0.19859 0.19923 0.20120 Eigenvalues --- 0.20298 0.20533 0.21230 0.21846 0.22975 Eigenvalues --- 0.23224 0.23708 0.24173 0.24525 0.24565 Eigenvalues --- 0.24727 0.24952 0.24979 0.24988 0.24997 Eigenvalues --- 0.25002 0.25010 0.25116 0.25382 0.25475 Eigenvalues --- 0.25598 0.25692 0.25929 0.26135 0.26358 Eigenvalues --- 0.26380 0.26614 0.26671 0.26764 0.26978 Eigenvalues --- 0.27234 0.27912 0.28819 0.29224 0.29428 Eigenvalues --- 0.29899 0.31155 0.31259 0.31370 0.31471 Eigenvalues --- 0.31549 0.31581 0.31609 0.31672 0.31727 Eigenvalues --- 0.31823 0.31882 0.31904 0.31925 0.31948 Eigenvalues --- 0.32000 0.32010 0.32056 0.32125 0.32196 Eigenvalues --- 0.33620 0.33739 0.33795 0.34036 0.34085 Eigenvalues --- 0.34162 0.34177 0.34202 0.34226 0.34230 Eigenvalues --- 0.34247 0.34370 0.34446 0.34469 0.39254 Eigenvalues --- 0.39863 0.40105 0.40523 0.40809 0.41127 Eigenvalues --- 0.41252 0.41306 0.41721 0.42379 0.42746 Eigenvalues --- 0.43276 0.43357 0.43440 0.43630 0.43788 Eigenvalues --- 0.43949 0.44951 0.45087 0.45467 0.45624 Eigenvalues --- 0.45722 0.45858 0.45921 0.46025 0.46815 Eigenvalues --- 0.47601 0.51988 0.52660 0.53364 0.54236 Eigenvalues --- 0.54816 0.56566 0.56927 0.57665 0.57683 Eigenvalues --- 0.57742 0.57865 0.58044 0.58143 0.58227 Eigenvalues --- 0.62564 0.80084 0.96186 0.96749 1.00846 Eigenvalues --- 1.40807 1.80203 3.54933 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-1.01626709D-03. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 4.16D-04 SmlDif= 1.00D-05 RMS Error= 0.2955476321D-02 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.57957 0.42043 Iteration 1 RMS(Cart)= 0.21971616 RMS(Int)= 0.00469176 Iteration 2 RMS(Cart)= 0.01175102 RMS(Int)= 0.00019869 Iteration 3 RMS(Cart)= 0.00007081 RMS(Int)= 0.00019658 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019658 ITry= 1 IFail=0 DXMaxC= 1.19D+00 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53816 0.00080 0.00018 -0.00109 -0.00088 2.53728 R2 2.59344 -0.00097 -0.00010 -0.00004 -0.00009 2.59335 R3 2.85999 0.00102 0.00214 -0.00816 -0.00602 2.85397 R4 2.87692 0.00128 -0.00102 0.00689 0.00587 2.88279 R5 2.06701 -0.00046 -0.00022 -0.00258 -0.00281 2.06421 R6 2.71814 0.00058 -0.00143 0.00801 0.00657 2.72471 R7 2.64654 -0.00035 0.00129 -0.00178 -0.00048 2.64606 R8 2.92745 -0.00016 -0.00057 0.00247 0.00184 2.92929 R9 2.07181 0.00000 0.00043 -0.00145 -0.00102 2.07079 R10 2.70826 0.00009 0.00014 0.00003 0.00017 2.70843 R11 2.84615 0.00043 0.00011 -0.00006 0.00003 2.84618 R12 2.07534 0.00017 -0.00013 0.00078 0.00065 2.07599 R13 2.69135 -0.00019 -0.00024 0.00066 0.00041 2.69177 R14 2.04754 0.00012 0.00020 -0.00017 0.00003 2.04757 R15 2.73520 0.00105 0.00067 0.00310 0.00377 2.73898 R16 1.83343 -0.00010 -0.00055 0.00173 0.00117 1.83461 R17 1.83424 -0.00015 -0.00039 0.00110 0.00072 1.83496 R18 2.53312 0.00088 0.00100 -0.00150 -0.00050 2.53263 R19 2.28770 -0.00041 -0.00098 0.00341 0.00243 2.29013 R20 2.71634 -0.00026 -0.00107 0.00329 0.00222 2.71856 R21 2.06039 0.00007 0.00000 0.00040 0.00039 2.06078 R22 2.06594 -0.00022 -0.00007 0.00019 0.00013 2.06606 R23 2.06597 0.00003 0.00021 -0.00072 -0.00051 2.06546 R24 2.93711 0.00057 -0.00036 0.00102 0.00064 2.93774 R25 2.06544 0.00033 0.00087 -0.00267 -0.00180 2.06364 R26 2.67929 0.00226 -0.00087 0.00504 0.00409 2.68339 R27 2.90226 -0.00028 -0.00144 0.00319 0.00174 2.90400 R28 2.92738 -0.00171 -0.00170 -0.00078 -0.00258 2.92480 R29 2.06249 0.00007 0.00083 -0.00312 -0.00229 2.06020 R30 2.71883 -0.00028 0.00037 -0.00095 -0.00049 2.71834 R31 2.61687 0.00123 -0.00209 0.00873 0.00665 2.62352 R32 2.91648 -0.00081 -0.00051 0.00236 0.00179 2.91827 R33 2.06690 -0.00021 0.00100 -0.00424 -0.00324 2.06366 R34 2.67753 -0.00009 -0.00089 0.00235 0.00146 2.67899 R35 2.89130 0.00075 0.00013 0.00936 0.00966 2.90096 R36 2.08376 0.00015 0.00009 0.00007 0.00015 2.08392 R37 2.67698 0.00003 0.00019 -0.00012 0.00008 2.67706 R38 2.06982 0.00005 0.00026 -0.00053 -0.00027 2.06955 R39 2.74288 -0.00081 -0.00197 0.00469 0.00272 2.74560 R40 1.83580 -0.00006 -0.00047 0.00162 0.00115 1.83695 R41 1.83897 0.00003 -0.00067 0.00257 0.00191 1.84087 R42 2.51417 0.00090 0.00199 -0.00578 -0.00378 2.51039 R43 2.30281 0.00036 -0.00092 0.00363 0.00271 2.30552 R44 2.73441 -0.00028 -0.00056 0.00120 0.00064 2.73506 R45 2.91620 -0.00103 0.00034 0.00018 0.00043 2.91662 R46 2.07803 -0.00008 0.00099 -0.00371 -0.00272 2.07531 R47 2.67745 -0.00168 -0.00001 -0.00054 -0.00052 2.67693 R48 2.90904 -0.00158 -0.00001 0.00175 0.00174 2.91078 R49 2.89283 0.00048 0.00031 -0.00328 -0.00298 2.88985 R50 2.06419 0.00057 0.00084 -0.00141 -0.00057 2.06362 R51 2.74304 -0.00126 -0.00123 0.00288 0.00173 2.74477 R52 2.64113 -0.00122 0.00018 -0.00161 -0.00143 2.63971 R53 2.92419 0.00035 -0.00049 0.00081 0.00035 2.92454 R54 2.07389 0.00025 0.00056 -0.00130 -0.00074 2.07316 R55 2.68792 -0.00045 0.00002 -0.00106 -0.00104 2.68688 R56 2.90678 -0.00014 0.00003 0.00239 0.00240 2.90918 R57 2.06799 0.00020 0.00024 -0.00037 -0.00014 2.06786 R58 2.66187 -0.00014 -0.00034 0.00083 0.00049 2.66236 R59 2.06100 0.00004 0.00076 -0.00255 -0.00179 2.05921 R60 2.72725 -0.00029 -0.00105 0.00274 0.00169 2.72894 R61 1.83846 -0.00033 -0.00048 0.00122 0.00074 1.83920 R62 1.83600 -0.00002 -0.00073 0.00243 0.00170 1.83770 R63 2.49854 -0.00181 0.00002 0.00017 0.00019 2.49873 R64 2.32444 -0.00101 -0.00002 0.00053 0.00055 2.32499 R65 6.70623 -0.00017 -0.02807 0.07123 0.04311 6.74934 R66 2.75933 -0.00023 -0.00145 0.00382 0.00237 2.76170 R67 4.91732 -0.00081 -0.01017 0.03247 0.02235 4.93968 R68 2.05792 -0.00015 0.00023 -0.00126 -0.00103 2.05688 R69 2.05617 0.00055 0.00048 -0.00096 -0.00048 2.05569 R70 2.04882 0.00103 0.00017 0.00093 0.00110 2.04992 R71 2.89453 -0.00113 -0.00142 0.00254 0.00113 2.89565 R72 2.08154 0.00023 0.00038 -0.00078 -0.00040 2.08114 R73 2.69218 -0.00043 0.00053 -0.00290 -0.00237 2.68981 R74 2.88763 0.00004 -0.00019 -0.00035 -0.00054 2.88709 R75 2.90600 0.00040 0.00085 -0.00180 -0.00095 2.90504 R76 2.06877 0.00004 0.00020 -0.00047 -0.00027 2.06851 R77 2.67962 -0.00019 0.00011 -0.00049 -0.00038 2.67924 R78 2.67336 -0.00001 -0.00073 0.00253 0.00180 2.67516 R79 2.91855 0.00003 -0.00008 0.00035 0.00026 2.91882 R80 2.06869 0.00012 0.00025 -0.00052 -0.00027 2.06842 R81 2.66399 0.00005 -0.00024 0.00083 0.00059 2.66458 R82 2.90773 0.00130 0.00133 -0.00219 -0.00087 2.90687 R83 2.07037 0.00019 0.00026 -0.00034 -0.00008 2.07029 R84 2.67129 0.00024 -0.00033 0.00055 0.00023 2.67152 R85 2.06808 0.00018 0.00047 -0.00110 -0.00063 2.06745 R86 1.83458 -0.00018 -0.00041 0.00114 0.00073 1.83531 R87 1.83832 -0.00025 -0.00057 0.00171 0.00113 1.83945 R88 1.84113 -0.00009 -0.00067 0.00181 0.00114 1.84227 R89 2.52000 -0.00003 0.00044 -0.00088 -0.00045 2.51956 R90 2.29888 -0.00011 -0.00006 0.00025 0.00019 2.29907 R91 2.72586 -0.00014 -0.00018 -0.00047 -0.00065 2.72521 R92 2.06497 0.00000 0.00000 0.00008 0.00008 2.06505 R93 2.06472 0.00001 0.00001 0.00008 0.00008 2.06481 R94 2.05845 0.00001 0.00003 0.00008 0.00011 2.05856 R95 2.06278 -0.00002 -0.00005 0.00019 0.00014 2.06291 R96 2.05727 0.00005 0.00007 -0.00008 -0.00001 2.05725 R97 2.06582 -0.00003 0.00032 -0.00110 -0.00077 2.06505 A1 2.14018 -0.00068 0.00171 -0.00652 -0.00493 2.13525 A2 2.22669 0.00042 0.00027 -0.00300 -0.00267 2.22402 A3 1.91030 0.00026 -0.00196 0.00997 0.00807 1.91838 A4 1.92789 -0.00198 -0.00095 -0.00479 -0.00577 1.92212 A5 1.89994 0.00026 0.00371 -0.01040 -0.00676 1.89318 A6 1.97592 0.00292 0.00382 -0.01494 -0.01107 1.96484 A7 1.89137 0.00094 0.00015 -0.00088 -0.00081 1.89055 A8 1.94646 -0.00057 -0.00258 0.00719 0.00450 1.95096 A9 1.81686 -0.00154 -0.00426 0.02543 0.02124 1.83810 A10 1.87980 -0.00069 -0.00100 0.00455 0.00337 1.88316 A11 1.91507 -0.00041 -0.00103 -0.00011 -0.00109 1.91398 A12 1.87740 0.00219 0.00063 0.00544 0.00616 1.88355 A13 1.89727 0.00062 0.00023 -0.00214 -0.00184 1.89543 A14 1.95376 -0.00127 0.00075 -0.00435 -0.00360 1.95016 A15 1.93942 -0.00044 0.00034 -0.00304 -0.00275 1.93667 A16 1.93555 0.00018 -0.00204 0.00887 0.00661 1.94216 A17 1.88459 -0.00055 -0.00047 -0.00015 -0.00053 1.88406 A18 1.92394 0.00031 0.00173 -0.00550 -0.00371 1.92023 A19 1.91325 0.00012 0.00127 -0.00584 -0.00452 1.90873 A20 1.96485 -0.00023 0.00117 -0.00338 -0.00212 1.96273 A21 1.83754 0.00015 -0.00167 0.00580 0.00409 1.84163 A22 2.13254 0.00039 -0.00093 0.00440 0.00328 2.13582 A23 2.09687 -0.00010 -0.00096 0.00337 0.00251 2.09938 A24 2.05315 -0.00029 0.00201 -0.00814 -0.00604 2.04711 A25 2.00618 0.00094 0.00334 -0.00972 -0.00655 1.99963 A26 2.07573 -0.00259 0.00372 -0.00217 0.00155 2.07728 A27 1.88581 -0.00079 -0.00059 0.00011 -0.00048 1.88534 A28 1.89933 -0.00020 -0.00082 0.00263 0.00181 1.90114 A29 2.11274 0.00031 0.00136 -0.00484 -0.00391 2.10883 A30 2.07326 0.00204 0.00216 -0.00031 0.00142 2.07468 A31 2.09559 -0.00215 -0.00288 0.00734 0.00402 2.09961 A32 2.17928 0.00066 0.00151 -0.00750 -0.00599 2.17329 A33 1.83609 -0.00036 -0.00075 0.00217 0.00142 1.83751 A34 1.95055 0.00001 0.00094 -0.00263 -0.00169 1.94886 A35 1.93301 0.00000 -0.00088 0.00262 0.00174 1.93475 A36 1.91759 0.00019 0.00051 -0.00076 -0.00025 1.91734 A37 1.90359 0.00007 0.00049 -0.00157 -0.00107 1.90252 A38 1.92090 0.00008 -0.00031 0.00021 -0.00011 1.92079 A39 1.87621 -0.00009 0.00041 -0.00418 -0.00381 1.87241 A40 1.97306 -0.00043 0.00116 -0.00391 -0.00295 1.97011 A41 1.94110 -0.00030 -0.00479 0.02273 0.01810 1.95920 A42 1.84534 -0.00051 0.00184 -0.00577 -0.00385 1.84150 A43 1.88293 0.00045 0.00068 -0.00346 -0.00284 1.88009 A44 1.93928 0.00088 0.00102 -0.00699 -0.00599 1.93329 A45 1.91224 0.00066 -0.00036 -0.00256 -0.00298 1.90926 A46 1.93373 -0.00036 -0.00068 0.00260 0.00178 1.93551 A47 1.92505 -0.00407 -0.00621 0.02128 0.01525 1.94030 A48 1.88489 0.00003 0.00198 0.00107 0.00313 1.88803 A49 1.93452 0.00135 0.00220 -0.00818 -0.00599 1.92853 A50 1.87285 0.00251 0.00327 -0.01486 -0.01162 1.86123 A51 1.90423 0.00012 0.00294 -0.01319 -0.01053 1.89370 A52 1.89353 0.00051 -0.00005 0.00341 0.00351 1.89705 A53 2.01244 -0.00080 -0.00165 0.00162 -0.00001 2.01243 A54 1.90015 -0.00016 -0.00095 0.00540 0.00447 1.90462 A55 1.91538 0.00034 -0.00075 0.00501 0.00442 1.91980 A56 1.83453 0.00002 0.00032 -0.00128 -0.00102 1.83350 A57 1.95183 0.00097 -0.00188 0.01546 0.01357 1.96539 A58 1.86836 -0.00028 0.00092 -0.00655 -0.00569 1.86267 A59 1.95569 -0.00022 0.00023 -0.00270 -0.00244 1.95325 A60 1.84465 0.00011 0.00157 -0.00933 -0.00766 1.83698 A61 1.92085 -0.00063 0.00145 0.00062 0.00196 1.92281 A62 1.91832 0.00007 -0.00228 0.00180 -0.00050 1.91782 A63 1.87060 0.00081 -0.00532 0.02205 0.01640 1.88699 A64 1.99425 0.00154 -0.00193 0.03203 0.03008 2.02433 A65 1.89506 -0.00128 0.00472 -0.02387 -0.01898 1.87608 A66 1.85729 -0.00122 0.00089 -0.00629 -0.00577 1.85152 A67 1.91408 0.00076 0.00207 -0.01637 -0.01427 1.89981 A68 1.93048 -0.00054 -0.00056 -0.00771 -0.00837 1.92210 A69 2.01739 0.00040 -0.00106 0.00781 0.00656 2.02395 A70 2.02814 0.00613 0.00203 -0.01484 -0.01281 2.01533 A71 1.90144 -0.00019 -0.00086 0.00265 0.00179 1.90323 A72 1.86100 0.00043 0.00225 -0.00399 -0.00173 1.85926 A73 1.92715 0.00017 0.00089 0.00549 0.00404 1.93120 A74 2.17378 0.00050 0.00046 0.00445 0.00257 2.17635 A75 2.17494 -0.00001 0.00158 0.00097 0.00022 2.17516 A76 2.04141 0.00017 0.00013 0.00065 0.00079 2.04220 A77 1.87792 0.00095 -0.00123 0.00618 0.00498 1.88289 A78 1.94638 0.00065 -0.00107 0.00751 0.00603 1.95241 A79 1.87604 -0.00221 0.00340 -0.01033 -0.00672 1.86932 A80 1.92009 -0.00030 0.00165 -0.00341 -0.00164 1.91845 A81 1.84998 0.00067 -0.00148 0.00986 0.00831 1.85829 A82 1.98782 0.00026 -0.00128 -0.00900 -0.01021 1.97761 A83 1.95047 -0.00037 -0.00082 0.00405 0.00328 1.95375 A84 1.95276 0.00078 0.00082 -0.00113 -0.00042 1.95234 A85 1.86844 0.00090 -0.00038 0.00209 0.00169 1.87013 A86 1.88777 -0.00006 0.00021 0.00035 0.00054 1.88832 A87 1.93156 0.00006 -0.00123 0.00495 0.00371 1.93526 A88 1.87163 -0.00135 0.00146 -0.01083 -0.00929 1.86234 A89 1.97344 -0.00030 -0.00028 -0.00076 -0.00100 1.97244 A90 1.88161 -0.00001 -0.00016 0.00042 0.00030 1.88190 A91 1.90873 0.00028 -0.00002 0.00151 0.00143 1.91016 A92 1.89361 0.00020 -0.00039 0.00181 0.00146 1.89507 A93 1.85563 -0.00014 0.00091 -0.00366 -0.00281 1.85282 A94 1.95207 -0.00004 -0.00006 0.00067 0.00062 1.95269 A95 1.94128 -0.00080 -0.00120 0.00872 0.00736 1.94864 A96 1.83612 0.00027 0.00176 -0.00598 -0.00429 1.83183 A97 1.99519 0.00000 -0.00015 -0.00295 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-3.10602 -0.00036 0.00050 -0.00265 -0.00214 -3.10816 D197 1.05547 -0.00037 0.00000 -0.00163 -0.00163 1.05384 D198 1.04368 0.00046 0.00065 -0.00007 0.00058 1.04426 D199 -1.03726 0.00030 0.00118 -0.00228 -0.00110 -1.03836 D200 -3.06777 -0.00072 -0.00186 0.00414 0.00228 -3.06549 D201 2.83195 0.00066 0.02471 -0.08727 -0.06257 2.76938 D202 -0.33916 -0.00043 0.01066 -0.08804 -0.07738 -0.41655 D203 -1.38853 0.00011 0.02447 -0.09039 -0.06591 -1.45444 D204 1.72354 -0.00098 0.01042 -0.09116 -0.08073 1.64281 D205 0.67118 0.00070 0.02641 -0.09263 -0.06623 0.60496 D206 -2.49993 -0.00039 0.01236 -0.09340 -0.08104 -2.58097 D207 2.96671 -0.00003 0.00254 -0.01508 -0.01254 2.95418 D208 0.90483 -0.00008 0.00351 -0.02066 -0.01715 0.88768 D209 -1.11633 -0.00008 0.00357 -0.01938 -0.01581 -1.13214 D210 0.93499 -0.00007 0.00314 -0.01645 -0.01331 0.92167 D211 -1.12689 -0.00012 0.00410 -0.02203 -0.01793 -1.14482 D212 3.13513 -0.00012 0.00416 -0.02075 -0.01659 3.11854 D213 -1.21289 0.00014 0.00360 -0.01678 -0.01318 -1.22607 D214 3.00842 0.00009 0.00456 -0.02236 -0.01779 2.99062 D215 0.98726 0.00009 0.00462 -0.02108 -0.01645 0.97080 D216 -1.03132 0.00006 -0.00134 0.00707 0.00573 -1.02558 D217 -3.12400 0.00004 -0.00112 0.00595 0.00484 -3.11917 D218 1.05447 0.00024 -0.00067 0.00527 0.00460 1.05907 D219 -2.91833 -0.00004 0.00224 -0.00730 -0.00507 -2.92340 D220 -0.82094 0.00015 0.00350 -0.00991 -0.00641 -0.82735 D221 1.21754 -0.00006 0.00286 -0.01006 -0.00719 1.21035 D222 -0.87283 0.00042 -0.00383 0.01913 0.01530 -0.85753 D223 1.20529 -0.00003 -0.00313 0.01392 0.01079 1.21608 D224 -3.02696 -0.00056 -0.00339 0.01006 0.00669 -3.02027 D225 1.18103 0.00057 -0.00511 0.02685 0.02174 1.20278 D226 -3.02404 0.00012 -0.00441 0.02165 0.01723 -3.00680 D227 -0.97310 -0.00040 -0.00466 0.01779 0.01313 -0.95997 D228 -3.04782 0.00046 -0.00495 0.02337 0.01843 -3.02939 D229 -0.96970 0.00001 -0.00425 0.01817 0.01392 -0.95579 D230 1.08123 -0.00052 -0.00451 0.01431 0.00982 1.09105 D231 -0.89084 0.00011 -0.01087 0.04206 0.03119 -0.85965 D232 1.28235 0.00015 -0.01112 0.04377 0.03264 1.31499 D233 -2.92590 0.00002 -0.01075 0.04079 0.03003 -2.89587 D234 -1.18933 0.00044 0.00489 -0.01966 -0.01478 -1.20411 D235 0.89544 -0.00024 0.00326 -0.01438 -0.01112 0.88432 D236 3.02107 -0.00029 0.00366 -0.01865 -0.01499 3.00608 D237 3.01677 0.00063 0.00519 -0.01889 -0.01370 3.00306 D238 -1.18165 -0.00005 0.00356 -0.01361 -0.01005 -1.19170 D239 0.94399 -0.00010 0.00396 -0.01788 -0.01392 0.93007 D240 0.99027 0.00051 0.00545 -0.01797 -0.01250 0.97776 D241 3.07504 -0.00017 0.00382 -0.01268 -0.00885 3.06619 D242 -1.08251 -0.00022 0.00423 -0.01695 -0.01272 -1.09523 D243 1.31622 0.00028 -0.02122 0.08321 0.06197 1.37819 D244 -0.84029 0.00013 -0.02042 0.07537 0.05496 -0.78533 D245 -2.89266 0.00003 -0.02135 0.08025 0.05890 -2.83376 D246 3.12756 -0.00064 -0.00668 -0.00426 -0.01094 3.11662 D247 0.01579 0.00048 0.00752 -0.00342 0.00411 0.01990 D248 -1.05819 0.00000 -0.00041 0.00113 0.00072 -1.05747 D249 1.05192 0.00001 -0.00033 0.00151 0.00118 1.05311 D250 3.13701 -0.00001 -0.00040 0.00138 0.00098 3.13799 Item Value Threshold Converged? Maximum Force 0.006126 0.000450 NO RMS Force 0.000941 0.000300 NO Maximum Displacement 1.194014 0.001800 NO RMS Displacement 0.222404 0.001200 NO Predicted change in Energy=-2.328402D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 04:26:47 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.782241 0.521364 1.964539 2 6 0 -4.830057 -0.471909 -0.184631 3 6 0 -6.177392 0.190919 -0.453936 4 6 0 -6.994466 0.161502 0.863024 5 6 0 -6.119774 0.447138 2.055405 6 1 0 -6.722205 -0.377553 -1.216056 7 1 0 -7.777047 0.929313 0.793120 8 1 0 -6.608812 0.551779 3.016614 9 1 0 -4.979008 -1.469552 0.234545 10 8 0 -4.114652 0.323638 0.781936 11 8 0 -4.009505 -0.502072 -1.318846 12 8 0 -5.928906 1.531923 -0.894554 13 1 0 -6.780097 1.931079 -1.136755 14 8 0 -7.686220 -1.078147 0.980164 15 1 0 -7.155663 -1.684965 1.521604 16 6 0 -3.792346 0.670935 3.095297 17 8 0 -4.061884 1.460576 4.144093 18 8 0 -2.750611 0.053631 3.046496 19 6 0 -5.133130 2.419761 4.188390 20 1 0 -4.807978 3.181194 4.898128 21 1 0 -5.308112 2.874806 3.209794 22 1 0 -6.053007 1.958915 4.557292 23 6 0 -2.558861 -1.504402 -2.995084 24 6 0 -0.882884 -0.699380 -1.440363 25 6 0 -1.366500 -1.549821 -0.241047 26 6 0 -2.520160 -2.458697 -0.718347 27 6 0 -3.434886 -1.765107 -1.737566 28 1 0 -2.621237 -2.394847 -3.624173 29 1 0 -1.737750 -0.879004 0.536600 30 1 0 -2.058023 -3.296635 -1.266411 31 1 0 -4.262048 -2.427622 -2.013691 32 1 0 -1.393980 0.263554 -1.430788 33 8 0 -1.181085 -1.353292 -2.686441 34 8 0 0.493287 -0.519666 -1.405049 35 8 0 -0.365576 -2.329051 0.391974 36 1 0 0.186280 -2.750136 -0.288513 37 8 0 -3.284983 -2.955469 0.365687 38 1 0 -2.648660 -3.279666 1.028224 39 6 0 -3.066315 -0.311836 -3.820810 40 8 0 -3.889762 -0.722090 -4.779134 41 8 0 -2.731427 0.847936 -3.644037 42 6 0 1.409198 1.682551 -1.019256 43 6 0 3.296904 0.133010 -0.669628 44 6 0 3.508353 0.259202 -2.178915 45 6 0 2.182871 0.257463 -2.977764 46 6 0 0.987319 0.659564 -2.095191 47 1 0 1.786144 2.576714 -1.533497 48 1 0 4.114523 -0.594819 -2.505661 49 1 0 2.311767 1.031515 -3.740418 50 1 0 0.187118 1.069413 -2.710922 51 1 0 2.883890 -0.839988 -0.395403 52 8 0 2.408314 1.162764 -0.160036 53 8 0 4.537829 0.336509 -0.061397 54 8 0 4.141784 1.499338 -2.466047 55 1 0 4.910394 1.567354 -1.872872 56 8 0 1.925571 -0.945305 -3.664813 57 1 0 1.434577 -1.524686 -3.057413 58 6 0 0.130051 2.112473 -0.276600 59 8 0 -0.201291 1.765857 0.955661 60 8 0 -0.705413 2.718691 -0.946094 61 6 0 0.615618 1.056881 1.938402 62 1 0 1.458997 1.675602 2.239449 63 1 0 -0.063579 0.892288 2.772045 64 1 0 0.962775 0.109712 1.539554 65 6 0 5.951590 -1.185969 1.205349 66 6 0 7.492373 0.525747 1.780853 67 6 0 6.392462 1.593170 1.899366 68 6 0 5.028345 0.939752 2.212304 69 6 0 4.755982 -0.228598 1.249505 70 1 0 6.058944 -1.641586 2.202209 71 1 0 6.317075 2.104577 0.934564 72 1 0 5.055128 0.546382 3.234446 73 1 0 3.858348 -0.768411 1.565411 74 1 0 8.409918 0.963808 1.375418 75 8 0 7.152879 -0.502308 0.865437 76 8 0 7.698811 0.031539 3.091258 77 1 0 8.514319 -0.495863 3.096612 78 8 0 6.760295 2.576435 2.840687 79 1 0 7.047694 2.101358 3.640191 80 8 0 3.964518 1.870003 2.173945 81 1 0 3.747736 2.010165 1.233856 82 6 0 5.737337 -2.336219 0.222935 83 8 0 6.891817 -2.885370 -0.155583 84 8 0 4.639387 -2.727205 -0.126042 85 6 0 6.788992 -4.003484 -1.060546 86 1 0 6.222505 -4.815826 -0.598646 87 1 0 6.294549 -3.698360 -1.985915 88 1 0 7.815446 -4.311070 -1.256634 89 6 0 -4.423594 0.290354 -5.664991 90 1 0 -3.607707 0.856739 -6.118013 91 1 0 -4.984251 -0.257168 -6.420665 92 1 0 -5.082125 0.964448 -5.111728 93 19 0 -3.262363 2.371181 -1.363290 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0858918 0.0285191 0.0254281 Leave Link 202 at Thu Oct 23 04:26:47 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8973.9856911492 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 04:26:47 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= 883 RedAO= T EigKep= 1.05D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 742 755 776 777 781 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 04:26:50 2014, MaxMem= 1048576000 cpu: 22.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 04:26:51 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= 0.002650 0.021380 0.019631 Rot= 0.999999 0.000852 -0.001253 0.000222 Ang= 0.18 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.86206892236 Leave Link 401 at Thu Oct 23 04:27:09 2014, MaxMem= 1048576000 cpu: 148.2 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.93498908629 DIIS: error= 4.57D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.93498908629 IErMin= 1 ErrMin= 4.57D-03 ErrMax= 4.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-02 BMatP= 7.06D-02 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.57D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.881 Goal= None Shift= 0.000 GapD= 0.881 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.36D-04 MaxDP=3.45D-02 OVMax= 3.98D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.36D-04 CP: 9.99D-01 E= -3496.06784041068 Delta-E= -0.132851324386 Rises=F Damp=F DIIS: error= 1.09D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.06784041068 IErMin= 2 ErrMin= 1.09D-03 ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-03 BMatP= 7.06D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 Coeff-Com: -0.410D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.406D-01 0.104D+01 Gap= 0.163 Goal= None Shift= 0.000 DSYEVD-2 returned Info= 939 IAlg= 4 N= 883 NDim= 883 NE2= 1184848 trying DSYEV. RMSDP=1.13D-04 MaxDP=9.21D-03 DE=-1.33D-01 OVMax= 1.15D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.08D-04 CP: 9.98D-01 1.06D+00 E= -3496.06746911826 Delta-E= 0.000371292424 Rises=F Damp=F DIIS: error= 1.31D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.06784041068 IErMin= 2 ErrMin= 1.09D-03 ErrMax= 1.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-03 BMatP= 1.98D-03 IDIUse=3 WtCom= 2.17D-01 WtEn= 7.83D-01 Coeff-Com: -0.478D-01 0.633D+00 0.415D+00 Coeff-En: 0.000D+00 0.545D+00 0.455D+00 Coeff: -0.104D-01 0.564D+00 0.446D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=7.33D-05 MaxDP=7.53D-03 DE= 3.71D-04 OVMax= 1.04D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.28D-05 CP: 9.98D-01 1.08D+00 4.03D-01 E= -3496.07002026782 Delta-E= -0.002551149564 Rises=F Damp=F DIIS: error= 5.10D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07002026782 IErMin= 4 ErrMin= 5.10D-04 ErrMax= 5.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-04 BMatP= 1.98D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.10D-03 Coeff-Com: -0.191D-01 0.205D+00 0.272D+00 0.542D+00 Coeff-En: 0.000D+00 0.000D+00 0.716D-01 0.928D+00 Coeff: -0.190D-01 0.204D+00 0.271D+00 0.544D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.08D-05 MaxDP=2.78D-03 DE=-2.55D-03 OVMax= 4.57D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.28D-05 CP: 9.98D-01 1.08D+00 5.17D-01 6.75D-01 E= -3496.07026501953 Delta-E= -0.000244751714 Rises=F Damp=F DIIS: error= 2.15D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07026501953 IErMin= 5 ErrMin= 2.15D-04 ErrMax= 2.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-05 BMatP= 3.67D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.15D-03 Coeff-Com: -0.710D-02 0.632D-01 0.136D+00 0.372D+00 0.437D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.559D-01 0.944D+00 Coeff: -0.709D-02 0.631D-01 0.135D+00 0.371D+00 0.438D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=7.31D-06 MaxDP=1.05D-03 DE=-2.45D-04 OVMax= 1.65D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.50D-06 CP: 9.98D-01 1.08D+00 5.17D-01 7.54D-01 5.99D-01 E= -3496.07030010890 Delta-E= -0.000035089361 Rises=F Damp=F DIIS: error= 6.16D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07030010890 IErMin= 6 ErrMin= 6.16D-05 ErrMax= 6.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-06 BMatP= 4.81D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-03-0.134D-02 0.249D-01 0.101D+00 0.226D+00 0.650D+00 Coeff: -0.563D-03-0.134D-02 0.249D-01 0.101D+00 0.226D+00 0.650D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=2.32D-06 MaxDP=3.12D-04 DE=-3.51D-05 OVMax= 4.00D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.47D-06 CP: 9.98D-01 1.08D+00 5.25D-01 7.68D-01 6.56D-01 CP: 6.99D-01 E= -3496.07030201050 Delta-E= -0.000001901606 Rises=F Damp=F DIIS: error= 1.62D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07030201050 IErMin= 7 ErrMin= 1.62D-05 ErrMax= 1.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-07 BMatP= 2.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.450D-03-0.815D-02-0.527D-03 0.183D-01 0.830D-01 0.379D+00 Coeff-Com: 0.528D+00 Coeff: 0.450D-03-0.815D-02-0.527D-03 0.183D-01 0.830D-01 0.379D+00 Coeff: 0.528D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=8.34D-07 MaxDP=1.05D-04 DE=-1.90D-06 OVMax= 1.39D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.44D-07 CP: 9.98D-01 1.08D+00 5.24D-01 7.72D-01 6.66D-01 CP: 7.76D-01 6.72D-01 E= -3496.07030233299 Delta-E= -0.000000322489 Rises=F Damp=F DIIS: error= 6.55D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07030233299 IErMin= 8 ErrMin= 6.55D-06 ErrMax= 6.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-08 BMatP= 4.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.344D-03-0.501D-02-0.331D-02-0.335D-03 0.256D-01 0.163D+00 Coeff-Com: 0.322D+00 0.498D+00 Coeff: 0.344D-03-0.501D-02-0.331D-02-0.335D-03 0.256D-01 0.163D+00 Coeff: 0.322D+00 0.498D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=2.99D-07 MaxDP=3.93D-05 DE=-3.22D-07 OVMax= 4.89D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.23D-07 CP: 9.98D-01 1.08D+00 5.24D-01 7.73D-01 6.71D-01 CP: 7.89D-01 7.22D-01 7.05D-01 E= -3496.07030237375 Delta-E= -0.000000040764 Rises=F Damp=F DIIS: error= 2.24D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07030237375 IErMin= 9 ErrMin= 2.24D-06 ErrMax= 2.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-09 BMatP= 5.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-03-0.141D-02-0.194D-02-0.390D-02-0.923D-03 0.254D-01 Coeff-Com: 0.910D-01 0.304D+00 0.587D+00 Coeff: 0.120D-03-0.141D-02-0.194D-02-0.390D-02-0.923D-03 0.254D-01 Coeff: 0.910D-01 0.304D+00 0.587D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=1.48D-05 DE=-4.08D-08 OVMax= 1.80D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.89D-08 CP: 9.98D-01 1.08D+00 5.24D-01 7.74D-01 6.71D-01 CP: 7.95D-01 7.39D-01 7.90D-01 7.62D-01 E= -3496.07030238005 Delta-E= -0.000000006294 Rises=F Damp=F DIIS: error= 4.94D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07030238005 IErMin=10 ErrMin= 4.94D-07 ErrMax= 4.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-10 BMatP= 8.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-04 0.455D-05-0.507D-03-0.188D-02-0.385D-02-0.900D-02 Coeff-Com: 0.209D-02 0.858D-01 0.302D+00 0.625D+00 Coeff: 0.122D-04 0.455D-05-0.507D-03-0.188D-02-0.385D-02-0.900D-02 Coeff: 0.209D-02 0.858D-01 0.302D+00 0.625D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=3.97D-08 MaxDP=3.62D-06 DE=-6.29D-09 OVMax= 5.94D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.64D-08 CP: 9.98D-01 1.08D+00 5.24D-01 7.74D-01 6.72D-01 CP: 7.95D-01 7.45D-01 8.15D-01 8.18D-01 7.58D-01 E= -3496.07030238158 Delta-E= -0.000000001533 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.07030238158 IErMin=11 ErrMin= 1.35D-07 ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-10 BMatP= 7.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.570D-05 0.157D-03-0.877D-04-0.665D-03-0.211D-02-0.779D-02 Coeff-Com: -0.841D-02 0.166D-01 0.111D+00 0.360D+00 0.531D+00 Coeff: -0.570D-05 0.157D-03-0.877D-04-0.665D-03-0.211D-02-0.779D-02 Coeff: -0.841D-02 0.166D-01 0.111D+00 0.360D+00 0.531D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=1.09D-06 DE=-1.53D-09 OVMax= 2.09D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.57D-09 CP: 9.98D-01 1.08D+00 5.24D-01 7.74D-01 6.72D-01 CP: 7.96D-01 7.47D-01 8.19D-01 8.34D-01 8.03D-01 CP: 6.31D-01 E= -3496.07030238121 Delta-E= 0.000000000367 Rises=F Damp=F DIIS: error= 3.70D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -3496.07030238158 IErMin=12 ErrMin= 3.70D-08 ErrMax= 3.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-12 BMatP= 1.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-05 0.730D-04 0.564D-05-0.135D-03-0.618D-03-0.275D-02 Coeff-Com: -0.419D-02-0.979D-03 0.218D-01 0.104D+00 0.251D+00 0.631D+00 Coeff: -0.378D-05 0.730D-04 0.564D-05-0.135D-03-0.618D-03-0.275D-02 Coeff: -0.419D-02-0.979D-03 0.218D-01 0.104D+00 0.251D+00 0.631D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=4.44D-09 MaxDP=4.82D-07 DE= 3.67D-10 OVMax= 8.12D-07 SCF Done: E(RB3LYP) = -3496.07030238 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0075 KE= 3.470018018458D+03 PE=-2.612018457041D+04 EE= 1.018011055842D+04 Leave Link 502 at Thu Oct 23 04:32:38 2014, MaxMem= 1048576000 cpu: 2617.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 04:32:39 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 Thu Oct 23 04:32:39 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 04:33:56 2014, MaxMem= 1048576000 cpu: 618.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.45890272D+00 2.18969973D-01-1.38602776D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000404302 0.000136681 -0.001797277 2 6 0.000002941 0.003044171 -0.000716297 3 6 -0.000456781 0.000963036 0.000494781 4 6 0.000676944 -0.001393912 -0.000135062 5 6 -0.001216058 -0.001111202 -0.000500631 6 1 -0.000211327 -0.000513822 -0.000064115 7 1 -0.000142379 0.000098209 -0.000395347 8 1 -0.000034230 -0.000105498 -0.000426235 9 1 0.000045725 -0.000895783 -0.000035839 10 8 0.000928023 -0.002663708 -0.001645439 11 8 0.003046185 0.001771712 0.000804876 12 8 0.001376947 0.000727233 -0.000223714 13 1 0.000624265 -0.000733778 0.000146519 14 8 0.000098152 -0.000477239 0.000576908 15 1 -0.000240807 0.000563048 -0.000359748 16 6 0.003632956 -0.001117934 -0.002418873 17 8 -0.001272172 -0.000328622 0.001441880 18 8 -0.001335504 0.002100921 0.001758804 19 6 0.001194024 0.001383586 -0.000064233 20 1 0.000352071 -0.000050544 -0.000044863 21 1 -0.000120019 -0.000192705 0.000443577 22 1 0.000202819 -0.000150806 0.000470494 23 6 -0.001122616 0.001200067 0.001747918 24 6 -0.001001962 -0.000828800 -0.002419883 25 6 0.000291248 0.000283253 -0.002258147 26 6 -0.001404307 0.000347675 0.002223773 27 6 -0.000544249 -0.001434983 0.000365347 28 1 0.000326790 -0.000099545 -0.000579611 29 1 -0.000896534 0.000014836 0.000836846 30 1 -0.000296136 -0.000207679 -0.000273964 31 1 0.000239890 -0.001174523 0.000971951 32 1 -0.001060265 0.000619366 -0.000297658 33 8 0.000536701 0.000341617 0.000027471 34 8 0.000390823 -0.000692470 0.000855510 35 8 -0.000168700 -0.000109949 -0.000516519 36 1 -0.000277314 0.000288663 0.000306555 37 8 0.000913926 0.000471513 -0.000630414 38 1 -0.000838231 0.000609634 -0.000112007 39 6 0.003810269 0.001208849 -0.000905509 40 8 -0.001787477 -0.000257136 -0.000270081 41 8 -0.001670626 -0.000261159 0.002888248 42 6 0.002511402 -0.001386278 0.000515425 43 6 -0.000468019 0.002455441 0.001043794 44 6 0.000396591 0.001093023 0.000513035 45 6 0.000279275 -0.000466753 0.000329636 46 6 -0.000906020 0.000267316 0.001708827 47 1 -0.000913995 0.000284493 -0.000202283 48 1 0.000240825 -0.000571214 -0.000528471 49 1 -0.000217904 0.000566416 -0.000046038 50 1 -0.000333904 0.000819544 -0.001165366 51 1 0.000137994 -0.001532044 0.000040243 52 8 0.000217199 0.000851005 -0.000659705 53 8 0.000102993 -0.002290956 -0.001686564 54 8 -0.000002515 -0.000264054 0.000685916 55 1 -0.000619434 -0.000272101 -0.000488294 56 8 -0.000295797 -0.000719206 0.001512823 57 1 0.000104892 0.000523750 -0.000555943 58 6 -0.002488934 -0.004185910 -0.001911004 59 8 0.001768302 0.001283178 -0.000370940 60 8 0.000835210 0.001761409 0.001559744 61 6 0.001528845 0.002073254 0.000770133 62 1 0.001323654 -0.000591832 -0.000122534 63 1 -0.002139225 0.000366096 -0.000000840 64 1 -0.001001730 -0.002044333 -0.001715468 65 6 0.000377662 0.000547270 -0.000663749 66 6 0.000076855 -0.000151860 0.000266753 67 6 -0.000048868 0.000324005 0.000379438 68 6 -0.000463473 0.000615006 0.000199591 69 6 -0.000639925 0.000036223 0.000260836 70 1 -0.000701016 0.000286684 0.000651614 71 1 -0.000212438 -0.000064711 -0.000261299 72 1 0.000536170 0.000020272 0.000376894 73 1 -0.000275624 -0.000363804 -0.000222748 74 1 0.000166357 -0.000047327 0.000038491 75 8 -0.000426014 0.000582657 0.000796854 76 8 0.000514642 -0.000899606 -0.000577885 77 1 -0.000387158 0.000353417 0.000080555 78 8 0.000123413 0.000213331 0.000503805 79 1 -0.000341291 0.000105747 -0.000778296 80 8 0.000298383 0.000455159 0.000749320 81 1 -0.000504130 0.000373573 0.000962097 82 6 0.000199543 0.000607186 -0.001458994 83 8 -0.000276773 -0.000746702 -0.000319243 84 8 -0.000107866 0.000743530 0.000641990 85 6 -0.000066274 -0.000269773 0.000055199 86 1 -0.000024832 0.000029060 -0.000034496 87 1 -0.000053879 0.000079987 0.000050269 88 1 0.000032284 0.000078433 0.000067921 89 6 0.000044716 -0.000148112 -0.000049706 90 1 -0.000041766 -0.000003604 0.000042213 91 1 -0.000011736 -0.000035190 0.000006359 92 1 0.000073613 0.000093671 0.000121820 93 19 -0.000917587 -0.002207040 -0.000381727 ------------------------------------------------------------------- Cartesian Forces: Max 0.004185910 RMS 0.001003487 Leave Link 716 at Thu Oct 23 04:33:56 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 0.012275406 RMS 0.001818867 Search for a local minimum. Step number 20 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18189D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -1.66D-03 DEPred=-2.33D-03 R= 7.14D-01 TightC=F SS= 1.41D+00 RLast= 7.76D-01 DXNew= 2.1213D-01 2.3287D+00 Trust test= 7.14D-01 RLast= 7.76D-01 DXMaxT set to 2.12D-01 ITU= 1 0 1 0 -1 1 0 -1 0 -1 1 1 0 -1 0 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00301 0.00331 0.00367 0.00406 Eigenvalues --- 0.00466 0.00499 0.00544 0.00635 0.00772 Eigenvalues --- 0.00836 0.00862 0.00892 0.01054 0.01152 Eigenvalues --- 0.01199 0.01293 0.01317 0.01394 0.01431 Eigenvalues --- 0.01482 0.01500 0.01503 0.01511 0.01517 Eigenvalues --- 0.01532 0.01550 0.01569 0.01659 0.01669 Eigenvalues --- 0.01692 0.01700 0.01706 0.01712 0.01722 Eigenvalues --- 0.01731 0.01901 0.02032 0.02149 0.02252 Eigenvalues --- 0.02264 0.02362 0.02560 0.02803 0.02868 Eigenvalues --- 0.02996 0.03156 0.03202 0.03418 0.03618 Eigenvalues --- 0.03878 0.04179 0.04233 0.04297 0.04420 Eigenvalues --- 0.04441 0.04518 0.04528 0.04639 0.04791 Eigenvalues --- 0.04816 0.04853 0.04896 0.04967 0.05072 Eigenvalues --- 0.05137 0.05214 0.05277 0.05317 0.05355 Eigenvalues --- 0.05459 0.05605 0.05703 0.05802 0.05866 Eigenvalues --- 0.06058 0.06184 0.06235 0.06449 0.06598 Eigenvalues --- 0.06664 0.06760 0.06812 0.06935 0.07028 Eigenvalues --- 0.07057 0.07107 0.07124 0.07191 0.07276 Eigenvalues --- 0.07366 0.07766 0.07927 0.08054 0.08263 Eigenvalues --- 0.08469 0.09167 0.09522 0.09613 0.10114 Eigenvalues --- 0.10274 0.10343 0.10366 0.10434 0.10522 Eigenvalues --- 0.10776 0.10783 0.10814 0.10854 0.11260 Eigenvalues --- 0.11316 0.11423 0.11741 0.12609 0.13629 Eigenvalues --- 0.14589 0.14778 0.15227 0.15588 0.15821 Eigenvalues --- 0.15974 0.15976 0.15988 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16006 Eigenvalues --- 0.16013 0.16032 0.16050 0.16092 0.16173 Eigenvalues --- 0.16523 0.16711 0.17110 0.17392 0.17544 Eigenvalues --- 0.18084 0.18099 0.18717 0.19012 0.19154 Eigenvalues --- 0.19271 0.19756 0.19876 0.19999 0.20134 Eigenvalues --- 0.20278 0.20934 0.21311 0.21997 0.23043 Eigenvalues --- 0.23568 0.23975 0.24177 0.24569 0.24699 Eigenvalues --- 0.24858 0.24962 0.24986 0.24990 0.24998 Eigenvalues --- 0.25007 0.25101 0.25283 0.25402 0.25577 Eigenvalues --- 0.25622 0.25783 0.26086 0.26186 0.26372 Eigenvalues --- 0.26490 0.26601 0.26649 0.26788 0.27071 Eigenvalues --- 0.27229 0.28804 0.28987 0.29195 0.29600 Eigenvalues --- 0.30042 0.31140 0.31253 0.31370 0.31474 Eigenvalues --- 0.31569 0.31580 0.31612 0.31685 0.31728 Eigenvalues --- 0.31822 0.31882 0.31904 0.31925 0.31946 Eigenvalues --- 0.32004 0.32010 0.32061 0.32124 0.32137 Eigenvalues --- 0.33606 0.33743 0.33988 0.34062 0.34077 Eigenvalues --- 0.34161 0.34177 0.34201 0.34226 0.34230 Eigenvalues --- 0.34246 0.34385 0.34447 0.34472 0.39269 Eigenvalues --- 0.39835 0.40097 0.40536 0.40804 0.41126 Eigenvalues --- 0.41250 0.41338 0.41731 0.42377 0.42825 Eigenvalues --- 0.43276 0.43356 0.43439 0.43622 0.43783 Eigenvalues --- 0.43987 0.44947 0.45096 0.45492 0.45641 Eigenvalues --- 0.45745 0.45857 0.45941 0.46076 0.47011 Eigenvalues --- 0.47906 0.51956 0.52659 0.53367 0.54303 Eigenvalues --- 0.54969 0.56505 0.56746 0.57665 0.57680 Eigenvalues --- 0.57742 0.57865 0.58047 0.58143 0.58220 Eigenvalues --- 0.62921 0.79551 0.96187 0.96774 1.00905 Eigenvalues --- 1.40550 1.77279 3.69338 RFO step: Lambda=-4.09158379D-03 EMin= 2.30725756D-03 Quartic linear search produced a step of -0.24418. Iteration 1 RMS(Cart)= 0.14029043 RMS(Int)= 0.00188727 Iteration 2 RMS(Cart)= 0.00593064 RMS(Int)= 0.00020212 Iteration 3 RMS(Cart)= 0.00000907 RMS(Int)= 0.00020209 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020209 ITry= 1 IFail=0 DXMaxC= 8.46D-01 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53728 0.00212 0.00022 0.00228 0.00248 2.53976 R2 2.59335 -0.00182 0.00002 -0.00158 -0.00157 2.59178 R3 2.85397 0.00310 0.00147 0.00295 0.00442 2.85839 R4 2.88279 -0.00248 -0.00143 -0.00088 -0.00231 2.88049 R5 2.06421 0.00080 0.00069 -0.00192 -0.00123 2.06297 R6 2.72471 -0.00270 -0.00160 -0.00070 -0.00229 2.72242 R7 2.64606 -0.00548 0.00012 -0.00529 -0.00518 2.64089 R8 2.92929 -0.00053 -0.00045 -0.00286 -0.00329 2.92600 R9 2.07079 0.00042 0.00025 0.00025 0.00050 2.07129 R10 2.70843 0.00037 -0.00004 0.00047 0.00043 2.70886 R11 2.84618 0.00097 -0.00001 0.00061 0.00059 2.84678 R12 2.07599 0.00020 -0.00016 0.00047 0.00031 2.07631 R13 2.69177 0.00001 -0.00010 0.00080 0.00070 2.69246 R14 2.04757 -0.00037 -0.00001 -0.00041 -0.00041 2.04716 R15 2.73898 -0.00285 -0.00092 -0.00117 -0.00209 2.73689 R16 1.83461 -0.00089 -0.00029 -0.00055 -0.00084 1.83377 R17 1.83496 -0.00068 -0.00017 -0.00061 -0.00079 1.83417 R18 2.53263 0.00208 0.00012 0.00166 0.00178 2.53441 R19 2.29013 -0.00229 -0.00059 -0.00179 -0.00239 2.28774 R20 2.71856 -0.00053 -0.00054 -0.00064 -0.00118 2.71738 R21 2.06078 0.00004 -0.00010 0.00022 0.00013 2.06091 R22 2.06606 -0.00046 -0.00003 -0.00103 -0.00106 2.06500 R23 2.06546 0.00005 0.00013 -0.00027 -0.00015 2.06532 R24 2.93774 -0.00253 -0.00016 -0.00215 -0.00227 2.93547 R25 2.06364 0.00040 0.00044 0.00011 0.00055 2.06419 R26 2.68339 -0.00117 -0.00100 0.00307 0.00210 2.68548 R27 2.90400 -0.00065 -0.00043 -0.00249 -0.00291 2.90109 R28 2.92480 -0.00146 0.00063 -0.00438 -0.00374 2.92106 R29 2.06020 0.00104 0.00056 0.00088 0.00144 2.06163 R30 2.71834 -0.00097 0.00012 -0.00259 -0.00251 2.71583 R31 2.62352 -0.00287 -0.00162 0.00165 0.00003 2.62354 R32 2.91827 -0.00466 -0.00044 -0.00668 -0.00710 2.91117 R33 2.06366 0.00091 0.00079 -0.00007 0.00072 2.06438 R34 2.67899 -0.00051 -0.00036 -0.00043 -0.00079 2.67820 R35 2.90096 -0.00412 -0.00236 -0.00148 -0.00387 2.89708 R36 2.08392 0.00017 -0.00004 0.00007 0.00003 2.08395 R37 2.67706 -0.00099 -0.00002 -0.00061 -0.00063 2.67643 R38 2.06955 0.00028 0.00007 0.00026 0.00033 2.06987 R39 2.74560 -0.00239 -0.00066 -0.00060 -0.00126 2.74434 R40 1.83695 -0.00050 -0.00028 -0.00019 -0.00047 1.83648 R41 1.84087 -0.00083 -0.00047 -0.00009 -0.00056 1.84031 R42 2.51039 0.00128 0.00092 0.00058 0.00150 2.51189 R43 2.30552 -0.00029 -0.00066 0.00022 -0.00045 2.30507 R44 2.73506 -0.00016 -0.00016 0.00033 0.00017 2.73523 R45 2.91662 -0.00449 -0.00010 -0.00153 -0.00162 2.91500 R46 2.07531 0.00001 0.00066 -0.00132 -0.00065 2.07466 R47 2.67693 -0.00267 0.00013 -0.00334 -0.00323 2.67370 R48 2.91078 -0.00113 -0.00042 -0.00132 -0.00174 2.90904 R49 2.88985 0.00086 0.00073 -0.00332 -0.00261 2.88724 R50 2.06362 0.00132 0.00014 0.00297 0.00311 2.06673 R51 2.74477 -0.00210 -0.00042 -0.00503 -0.00547 2.73930 R52 2.63971 -0.00175 0.00035 -0.00510 -0.00475 2.63496 R53 2.92454 0.00102 -0.00009 -0.00146 -0.00153 2.92301 R54 2.07316 0.00073 0.00018 0.00151 0.00169 2.07484 R55 2.68688 -0.00078 0.00025 -0.00207 -0.00181 2.68507 R56 2.90918 -0.00141 -0.00058 0.00103 0.00047 2.90965 R57 2.06786 0.00041 0.00003 0.00067 0.00070 2.06856 R58 2.66236 -0.00027 -0.00012 0.00005 -0.00007 2.66229 R59 2.05921 0.00121 0.00044 0.00176 0.00219 2.06141 R60 2.72894 0.00013 -0.00041 -0.00008 -0.00049 2.72845 R61 1.83920 -0.00081 -0.00018 -0.00084 -0.00102 1.83818 R62 1.83770 -0.00071 -0.00041 -0.00031 -0.00073 1.83697 R63 2.49873 -0.00200 -0.00005 -0.00452 -0.00456 2.49416 R64 2.32499 0.00018 -0.00013 -0.00055 0.00040 2.32540 R65 6.74934 -0.00021 -0.01053 -0.05574 -0.06793 6.68141 R66 2.76170 -0.00078 -0.00058 -0.00010 -0.00067 2.76102 R67 4.93968 0.00107 -0.00546 0.02767 0.02394 4.96362 R68 2.05688 0.00066 0.00025 -0.00022 0.00003 2.05691 R69 2.05569 0.00128 0.00012 0.00165 0.00176 2.05745 R70 2.04992 0.00210 -0.00027 0.00451 0.00424 2.05416 R71 2.89565 -0.00202 -0.00028 -0.00578 -0.00607 2.88958 R72 2.08114 0.00040 0.00010 0.00077 0.00086 2.08200 R73 2.68981 -0.00049 0.00058 -0.00137 -0.00081 2.68900 R74 2.88709 0.00030 0.00013 0.00098 0.00111 2.88820 R75 2.90504 0.00076 0.00023 0.00230 0.00255 2.90759 R76 2.06851 0.00011 0.00006 -0.00027 -0.00021 2.06830 R77 2.67924 -0.00047 0.00009 -0.00063 -0.00054 2.67870 R78 2.67516 -0.00025 -0.00044 0.00019 -0.00025 2.67491 R79 2.91882 0.00013 -0.00006 -0.00137 -0.00142 2.91740 R80 2.06842 0.00021 0.00007 0.00008 0.00015 2.06857 R81 2.66458 -0.00002 -0.00014 0.00065 0.00051 2.66508 R82 2.90687 0.00260 0.00021 0.00578 0.00599 2.91286 R83 2.07029 0.00036 0.00002 0.00074 0.00076 2.07105 R84 2.67152 0.00065 -0.00006 0.00117 0.00112 2.67263 R85 2.06745 0.00034 0.00015 0.00046 0.00062 2.06807 R86 1.83531 -0.00052 -0.00018 -0.00035 -0.00052 1.83478 R87 1.83945 -0.00079 -0.00028 -0.00070 -0.00098 1.83847 R88 1.84227 -0.00076 -0.00028 -0.00049 -0.00077 1.84151 R89 2.51956 0.00006 0.00011 -0.00041 -0.00030 2.51926 R90 2.29907 -0.00032 -0.00005 -0.00034 -0.00039 2.29868 R91 2.72521 -0.00001 0.00016 -0.00021 -0.00005 2.72517 R92 2.06505 -0.00002 -0.00002 -0.00004 -0.00005 2.06500 R93 2.06481 0.00001 -0.00002 0.00003 0.00001 2.06482 R94 2.05856 0.00000 -0.00003 -0.00001 -0.00004 2.05852 R95 2.06291 -0.00005 -0.00003 -0.00004 -0.00008 2.06284 R96 2.05725 0.00002 0.00000 0.00001 0.00001 2.05726 R97 2.06505 0.00008 0.00019 -0.00026 -0.00007 2.06498 A1 2.13525 -0.00132 0.00120 -0.00460 -0.00335 2.13190 A2 2.22402 0.00306 0.00065 0.00189 0.00250 2.22652 A3 1.91838 -0.00176 -0.00197 0.00186 -0.00016 1.91822 A4 1.92212 0.00005 0.00141 -0.00685 -0.00542 1.91670 A5 1.89318 0.00184 0.00165 0.00472 0.00640 1.89958 A6 1.96484 0.00254 0.00270 0.00408 0.00673 1.97158 A7 1.89055 0.00008 0.00020 -0.00424 -0.00401 1.88655 A8 1.95096 0.00012 -0.00110 -0.00302 -0.00408 1.94688 A9 1.83810 -0.00483 -0.00519 0.00585 0.00058 1.83868 A10 1.88316 -0.00083 -0.00082 -0.00388 -0.00463 1.87854 A11 1.91398 0.00030 0.00027 -0.00251 -0.00228 1.91169 A12 1.88355 -0.00091 -0.00150 0.00668 0.00514 1.88870 A13 1.89543 0.00037 0.00045 -0.00312 -0.00272 1.89271 A14 1.95016 0.00088 0.00088 0.00243 0.00331 1.95347 A15 1.93667 0.00016 0.00067 0.00024 0.00094 1.93761 A16 1.94216 -0.00061 -0.00161 0.00273 0.00121 1.94337 A17 1.88406 -0.00026 0.00013 -0.00500 -0.00490 1.87916 A18 1.92023 0.00066 0.00091 0.00061 0.00149 1.92172 A19 1.90873 0.00011 0.00110 -0.00058 0.00050 1.90923 A20 1.96273 0.00022 0.00052 -0.00091 -0.00043 1.96230 A21 1.84163 -0.00010 -0.00100 0.00291 0.00193 1.84356 A22 2.13582 0.00025 -0.00080 0.00288 0.00214 2.13796 A23 2.09938 0.00010 -0.00061 0.00098 0.00033 2.09971 A24 2.04711 -0.00035 0.00148 -0.00426 -0.00283 2.04428 A25 1.99963 0.00040 0.00160 -0.00308 -0.00137 1.99826 A26 2.07728 0.00228 -0.00038 -0.00822 -0.00860 2.06868 A27 1.88534 -0.00067 0.00012 -0.00524 -0.00512 1.88021 A28 1.90114 -0.00035 -0.00044 -0.00241 -0.00285 1.89829 A29 2.10883 0.00400 0.00095 0.00831 0.00847 2.11731 A30 2.07468 0.00029 -0.00035 0.00289 0.00173 2.07641 A31 2.09961 -0.00429 -0.00098 -0.01225 -0.01402 2.08560 A32 2.17329 0.00501 0.00146 0.00845 0.00992 2.18321 A33 1.83751 -0.00058 -0.00035 -0.00282 -0.00316 1.83434 A34 1.94886 0.00050 0.00041 0.00058 0.00099 1.94985 A35 1.93475 -0.00039 -0.00043 -0.00130 -0.00172 1.93302 A36 1.91734 0.00009 0.00006 0.00124 0.00130 1.91864 A37 1.90252 0.00008 0.00026 -0.00025 0.00001 1.90253 A38 1.92079 0.00025 0.00003 0.00233 0.00236 1.92315 A39 1.87241 0.00133 0.00093 0.00830 0.00926 1.88167 A40 1.97011 0.00002 0.00072 -0.00393 -0.00324 1.96687 A41 1.95920 -0.00292 -0.00442 -0.00304 -0.00761 1.95159 A42 1.84150 0.00069 0.00094 0.00644 0.00737 1.84887 A43 1.88009 0.00146 0.00069 0.00557 0.00632 1.88641 A44 1.93329 -0.00018 0.00146 -0.01137 -0.00999 1.92330 A45 1.90926 -0.00066 0.00073 0.00161 0.00238 1.91163 A46 1.93551 0.00453 -0.00043 0.00017 -0.00028 1.93523 A47 1.94030 -0.00369 -0.00372 -0.01180 -0.01556 1.92474 A48 1.88803 -0.00243 -0.00077 0.00088 0.00009 1.88812 A49 1.92853 -0.00141 0.00146 0.00406 0.00550 1.93402 A50 1.86123 0.00378 0.00284 0.00550 0.00835 1.86958 A51 1.89370 0.00136 0.00257 -0.00078 0.00183 1.89553 A52 1.89705 -0.00051 -0.00086 0.00644 0.00555 1.90260 A53 2.01243 -0.00017 0.00000 -0.00311 -0.00311 2.00932 A54 1.90462 -0.00295 -0.00109 -0.00322 -0.00431 1.90031 A55 1.91980 0.00155 -0.00108 -0.00067 -0.00179 1.91801 A56 1.83350 0.00041 0.00025 0.00142 0.00168 1.83518 A57 1.96539 -0.00698 -0.00331 -0.00644 -0.00975 1.95565 A58 1.86267 0.00389 0.00139 0.00181 0.00322 1.86589 A59 1.95325 0.00036 0.00060 0.00024 0.00083 1.95408 A60 1.83698 0.00136 0.00187 -0.00013 0.00172 1.83870 A61 1.92281 0.00259 -0.00048 0.00492 0.00446 1.92727 A62 1.91782 -0.00106 0.00012 -0.00048 -0.00036 1.91745 A63 1.88699 -0.00626 -0.00400 -0.01338 -0.01733 1.86967 A64 2.02433 -0.00378 -0.00735 0.00229 -0.00513 2.01921 A65 1.87608 0.00537 0.00463 0.00824 0.01289 1.88898 A66 1.85152 0.00632 0.00141 0.00250 0.00398 1.85550 A67 1.89981 0.00062 0.00348 0.00597 0.00947 1.90929 A68 1.92210 -0.00227 0.00204 -0.00560 -0.00356 1.91855 A69 2.02395 -0.00817 -0.00160 -0.00906 -0.01061 2.01334 A70 2.01533 -0.01228 0.00313 0.00888 0.01201 2.02734 A71 1.90323 -0.00011 -0.00044 -0.00150 -0.00194 1.90129 A72 1.85926 0.00075 0.00042 0.00364 0.00406 1.86332 A73 1.93120 0.00101 -0.00099 0.00347 0.00342 1.93462 A74 2.17635 -0.00195 -0.00063 -0.00668 -0.00637 2.16997 A75 2.17516 0.00101 -0.00005 0.00206 0.00294 2.17811 A76 2.04220 -0.00020 -0.00019 0.00037 0.00018 2.04238 A77 1.88289 0.00048 -0.00121 -0.00443 -0.00564 1.87725 A78 1.95241 0.00257 -0.00147 0.00846 0.00708 1.95949 A79 1.86932 -0.00525 0.00164 0.00951 0.01117 1.88050 A80 1.91845 -0.00026 0.00040 0.00620 0.00654 1.92498 A81 1.85829 0.00224 -0.00203 -0.00450 -0.00652 1.85177 A82 1.97761 0.00015 0.00249 -0.01551 -0.01308 1.96453 A83 1.95375 -0.00094 -0.00080 0.00049 -0.00032 1.95343 A84 1.95234 0.00069 0.00010 -0.00212 -0.00202 1.95032 A85 1.87013 0.00156 -0.00041 0.00488 0.00449 1.87462 A86 1.88832 0.00020 -0.00013 0.00466 0.00453 1.89285 A87 1.93526 -0.00049 -0.00090 -0.00615 -0.00705 1.92821 A88 1.86234 -0.00104 0.00227 -0.00212 0.00014 1.86248 A89 1.97244 0.00014 0.00024 -0.00253 -0.00230 1.97014 A90 1.88190 0.00013 -0.00007 0.00129 0.00121 1.88311 A91 1.91016 -0.00009 -0.00035 -0.00040 -0.00074 1.90942 A92 1.89507 -0.00003 -0.00036 -0.00177 -0.00213 1.89294 A93 1.85282 -0.00025 0.00069 -0.00049 0.00021 1.85303 A94 1.95269 0.00011 -0.00015 0.00395 0.00380 1.95648 A95 1.94864 -0.00161 -0.00180 0.00358 0.00181 1.95046 A96 1.83183 -0.00006 0.00105 -0.00183 -0.00077 1.83105 A97 1.99227 0.00113 0.00071 -0.00377 -0.00309 1.98918 A98 1.88208 0.00021 0.00142 -0.00286 -0.00146 1.88062 A99 1.93985 0.00025 -0.00058 -0.00231 -0.00290 1.93695 A100 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1.81288 -0.00263 -0.00049 -0.01009 -0.01062 1.80225 A119 1.93396 -0.00262 0.00149 -0.01459 -0.01313 1.92082 A120 1.93674 0.00134 -0.00064 0.00676 0.00613 1.94287 A121 1.92843 0.00065 -0.00011 0.00478 0.00467 1.93310 A122 1.92780 0.00060 0.00156 -0.00255 -0.00109 1.92671 A123 1.88437 0.00003 -0.00001 -0.00316 -0.00317 1.88120 A124 1.94476 0.00052 -0.00048 0.00121 0.00070 1.94546 A125 1.96006 -0.00285 0.00030 -0.01596 -0.01564 1.94441 A126 1.90985 -0.00022 -0.00014 0.00698 0.00683 1.91668 A127 1.85902 0.00106 0.00106 0.00536 0.00634 1.86536 A128 1.90330 0.00149 -0.00066 0.00617 0.00546 1.90877 A129 1.92882 -0.00005 0.00006 0.00019 0.00025 1.92908 A130 1.96268 -0.00002 -0.00079 0.00112 0.00033 1.96301 A131 1.84978 0.00066 0.00059 0.00211 0.00271 1.85249 A132 1.82529 0.00006 0.00021 0.00004 0.00024 1.82554 A133 1.93942 -0.00012 -0.00020 -0.00045 -0.00065 1.93877 A134 1.95999 -0.00056 0.00009 -0.00309 -0.00299 1.95701 A135 1.93240 0.00018 -0.00123 -0.00093 -0.00214 1.93027 A136 1.88152 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-0.00014 -0.00158 -0.00174 1.04251 D199 -1.03836 0.00068 0.00027 -0.00294 -0.00268 -1.04104 D200 -3.06549 -0.00130 -0.00056 -0.01672 -0.01732 -3.08282 D201 2.76938 0.00052 0.01528 0.00224 0.01750 2.78689 D202 -0.41655 0.00024 0.01890 -0.02695 -0.00804 -0.42458 D203 -1.45444 -0.00035 0.01609 -0.00710 0.00894 -1.44550 D204 1.64281 -0.00064 0.01971 -0.03629 -0.01659 1.62622 D205 0.60496 0.00074 0.01617 0.00727 0.02346 0.62841 D206 -2.58097 0.00046 0.01979 -0.02192 -0.00208 -2.58305 D207 2.95418 0.00006 0.00306 -0.00068 0.00238 2.95656 D208 0.88768 0.00006 0.00419 -0.00047 0.00372 0.89140 D209 -1.13214 -0.00001 0.00386 -0.00367 0.00019 -1.13195 D210 0.92167 0.00002 0.00325 -0.00156 0.00171 0.92338 D211 -1.14482 0.00003 0.00438 -0.00135 0.00304 -1.14177 D212 3.11854 -0.00005 0.00405 -0.00455 -0.00048 3.11806 D213 -1.22607 0.00028 0.00322 0.00015 0.00338 -1.22269 D214 2.99062 0.00028 0.00434 0.00037 0.00471 2.99534 D215 0.97080 0.00021 0.00402 -0.00283 0.00119 0.97199 D216 -1.02558 -0.00006 -0.00140 0.00253 0.00112 -1.02446 D217 -3.11917 -0.00003 -0.00118 0.00166 0.00049 -3.11868 D218 1.05907 0.00038 -0.00112 0.00387 0.00274 1.06182 D219 -2.92340 0.00000 0.00124 -0.00191 -0.00067 -2.92407 D220 -0.82735 0.00027 0.00157 -0.00063 0.00093 -0.82642 D221 1.21035 -0.00009 0.00176 -0.00285 -0.00109 1.20926 D222 -0.85753 0.00069 -0.00374 0.00123 -0.00250 -0.86003 D223 1.21608 0.00014 -0.00263 -0.01112 -0.01374 1.20234 D224 -3.02027 -0.00091 -0.00163 -0.02017 -0.02179 -3.04206 D225 1.20278 0.00070 -0.00531 0.00381 -0.00150 1.20128 D226 -3.00680 0.00015 -0.00421 -0.00854 -0.01274 -3.01954 D227 -0.95997 -0.00089 -0.00321 -0.01759 -0.02079 -0.98076 D228 -3.02939 0.00057 -0.00450 0.00394 -0.00056 -3.02996 D229 -0.95579 0.00002 -0.00340 -0.00841 -0.01180 -0.96759 D230 1.09105 -0.00102 -0.00240 -0.01746 -0.01985 1.07120 D231 -0.85965 -0.00007 -0.00762 0.01812 0.01050 -0.84915 D232 1.31499 0.00009 -0.00797 0.01532 0.00736 1.32234 D233 -2.89587 -0.00010 -0.00733 0.01384 0.00651 -2.88936 D234 -1.20411 0.00152 0.00361 0.00834 0.01196 -1.19215 D235 0.88432 -0.00030 0.00272 0.00032 0.00304 0.88735 D236 3.00608 -0.00027 0.00366 -0.00384 -0.00023 3.00585 D237 3.00306 0.00181 0.00335 0.02154 0.02491 3.02797 D238 -1.19170 -0.00002 0.00245 0.01352 0.01598 -1.17572 D239 0.93007 0.00001 0.00340 0.00936 0.01271 0.94278 D240 0.97776 0.00175 0.00305 0.02018 0.02327 1.00104 D241 3.06619 -0.00008 0.00216 0.01215 0.01434 3.08054 D242 -1.09523 -0.00005 0.00311 0.00799 0.01108 -1.08415 D243 1.37819 0.00026 -0.01513 0.03768 0.02259 1.40078 D244 -0.78533 0.00011 -0.01342 0.02563 0.01217 -0.77316 D245 -2.83376 -0.00021 -0.01438 0.02633 0.01195 -2.82181 D246 3.11662 -0.00029 0.00267 -0.01993 -0.01731 3.09931 D247 0.01990 0.00007 -0.00100 0.00991 0.00896 0.02885 D248 -1.05747 0.00003 -0.00018 0.00096 0.00079 -1.05668 D249 1.05311 -0.00001 -0.00029 0.00009 -0.00020 1.05291 D250 3.13799 -0.00002 -0.00024 0.00026 0.00002 3.13801 Item Value Threshold Converged? Maximum Force 0.012275 0.000450 NO RMS Force 0.001819 0.000300 NO Maximum Displacement 0.846083 0.001800 NO RMS Displacement 0.143440 0.001200 NO Predicted change in Energy=-2.576571D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 04:33:57 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.604025 0.429628 1.941388 2 6 0 -4.759842 -0.514892 -0.221561 3 6 0 -6.104773 0.172348 -0.427278 4 6 0 -6.865982 0.126292 0.920277 5 6 0 -5.939402 0.372832 2.082198 6 1 0 -6.687708 -0.379160 -1.173878 7 1 0 -7.636048 0.909609 0.895212 8 1 0 -6.389515 0.455185 3.064121 9 1 0 -4.913980 -1.514547 0.189162 10 8 0 -3.989508 0.245488 0.729156 11 8 0 -3.982879 -0.551196 -1.382598 12 8 0 -5.859412 1.517465 -0.857731 13 1 0 -6.717554 1.926690 -1.052106 14 8 0 -7.573963 -1.104234 1.041077 15 1 0 -7.035209 -1.725040 1.557228 16 6 0 -3.564656 0.529488 3.035773 17 8 0 -3.774657 1.275197 4.130537 18 8 0 -2.568728 -0.154909 2.962785 19 6 0 -4.767072 2.309098 4.248561 20 1 0 -4.362811 3.008656 4.981071 21 1 0 -4.933295 2.820537 3.297296 22 1 0 -5.707849 1.901505 4.627082 23 6 0 -2.550181 -1.542043 -3.056221 24 6 0 -0.895678 -0.696300 -1.513017 25 6 0 -1.358993 -1.546987 -0.308428 26 6 0 -2.483884 -2.489852 -0.776231 27 6 0 -3.412562 -1.817353 -1.793879 28 1 0 -2.607227 -2.423646 -3.698631 29 1 0 -1.752576 -0.883717 0.465238 30 1 0 -2.002022 -3.317426 -1.323089 31 1 0 -4.233255 -2.494282 -2.054602 32 1 0 -1.430448 0.254611 -1.515138 33 8 0 -1.172764 -1.369361 -2.752219 34 8 0 0.476194 -0.490579 -1.457560 35 8 0 -0.337303 -2.294239 0.329024 36 1 0 0.227536 -2.699421 -0.350108 37 8 0 -3.231633 -3.002908 0.311686 38 1 0 -2.588358 -3.288227 0.984871 39 6 0 -3.072279 -0.337713 -3.852346 40 8 0 -3.878259 -0.732373 -4.832912 41 8 0 -2.757980 0.820333 -3.633174 42 6 0 1.371332 1.728153 -1.092918 43 6 0 3.258727 0.204094 -0.670863 44 6 0 3.502361 0.295719 -2.176391 45 6 0 2.193724 0.264035 -3.000419 46 6 0 0.976573 0.681055 -2.154625 47 1 0 1.734670 2.617639 -1.624050 48 1 0 4.119626 -0.563132 -2.471136 49 1 0 2.333266 1.019855 -3.779832 50 1 0 0.192767 1.079584 -2.800208 51 1 0 2.840705 -0.764690 -0.383077 52 8 0 2.363773 1.245925 -0.207281 53 8 0 4.482428 0.415181 -0.036644 54 8 0 4.130293 1.534015 -2.478412 55 1 0 4.884508 1.621117 -1.870331 56 8 0 1.958027 -0.961875 -3.653395 57 1 0 1.435095 -1.514158 -3.048028 58 6 0 0.087897 2.162015 -0.361958 59 8 0 -0.222991 1.857502 0.884090 60 8 0 -0.732070 2.809365 -1.012219 61 6 0 0.581173 1.109505 1.847701 62 1 0 1.503804 1.639875 2.076230 63 1 0 -0.067087 1.048879 2.720327 64 1 0 0.793462 0.114968 1.463735 65 6 0 5.782035 -1.133053 1.284551 66 6 0 7.415446 0.495368 1.847679 67 6 0 6.378733 1.628977 1.934543 68 6 0 4.977604 1.060812 2.246657 69 6 0 4.646795 -0.108760 1.298693 70 1 0 5.844334 -1.580253 2.289528 71 1 0 6.339190 2.125327 0.959705 72 1 0 4.985343 0.676084 3.272833 73 1 0 3.717675 -0.595664 1.610646 74 1 0 8.361560 0.870531 1.445131 75 8 0 7.025166 -0.528015 0.947847 76 8 0 7.580079 0.010723 3.167399 77 1 0 8.362258 -0.564066 3.189983 78 8 0 6.794547 2.606376 2.862304 79 1 0 7.053205 2.126422 3.668054 80 8 0 3.971449 2.053994 2.208238 81 1 0 3.745710 2.195573 1.270893 82 6 0 5.492555 -2.273167 0.308715 83 8 0 6.600007 -2.923998 -0.047957 84 8 0 4.367435 -2.586323 -0.031418 85 6 0 6.409381 -4.051521 -0.926589 86 1 0 5.774777 -4.802469 -0.449670 87 1 0 5.946134 -3.728191 -1.861872 88 1 0 7.407617 -4.447830 -1.108491 89 6 0 -4.414196 0.296888 -5.698023 90 1 0 -3.599828 0.881630 -6.129862 91 1 0 -4.964154 -0.235612 -6.472079 92 1 0 -5.082104 0.951767 -5.133120 93 19 0 -3.277836 2.318636 -1.433473 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0851597 0.0294217 0.0262378 Leave Link 202 at Thu Oct 23 04:33:57 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9026.6617804323 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 04:33:57 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 753 770 779 787 792 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 04:34:00 2014, MaxMem= 1048576000 cpu: 23.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 04:34:00 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= -0.000759 -0.004787 -0.014145 Rot= 0.999998 -0.000340 0.000800 -0.001574 Ang= -0.21 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.86185251569 Leave Link 401 at Thu Oct 23 04:34:19 2014, MaxMem= 1048576000 cpu: 151.2 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.02498965723 DIIS: error= 2.37D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.02498965723 IErMin= 1 ErrMin= 2.37D-03 ErrMax= 2.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-02 BMatP= 2.60D-02 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.37D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.880 Goal= None Shift= 0.000 GapD= 0.880 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.10D-04 MaxDP=1.76D-02 OVMax= 2.15D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.10D-04 CP: 1.00D+00 E= -3496.07110028672 Delta-E= -0.046110629495 Rises=F Damp=F DIIS: error= 5.71D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07110028672 IErMin= 2 ErrMin= 5.71D-04 ErrMax= 5.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-04 BMatP= 2.60D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.71D-03 Coeff-Com: -0.516D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.513D-01 0.105D+01 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=6.42D-05 MaxDP=5.75D-03 DE=-4.61D-02 OVMax= 1.06D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 6.11D-05 CP: 1.00D+00 1.06D+00 E= -3496.07052817538 Delta-E= 0.000572111347 Rises=F Damp=F DIIS: error= 1.37D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07110028672 IErMin= 2 ErrMin= 5.71D-04 ErrMax= 1.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-03 BMatP= 5.68D-04 IDIUse=3 WtCom= 2.13D-01 WtEn= 7.87D-01 Coeff-Com: -0.507D-01 0.701D+00 0.350D+00 Coeff-En: 0.000D+00 0.665D+00 0.335D+00 Coeff: -0.108D-01 0.673D+00 0.338D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=4.18D-05 MaxDP=4.44D-03 DE= 5.72D-04 OVMax= 8.50D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.69D-05 CP: 9.99D-01 1.08D+00 3.79D-01 E= -3496.07176114584 Delta-E= -0.001232970460 Rises=F Damp=F DIIS: error= 2.06D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07176114584 IErMin= 4 ErrMin= 2.06D-04 ErrMax= 2.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-05 BMatP= 5.68D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03 Coeff-Com: -0.179D-01 0.199D+00 0.176D+00 0.643D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.178D-01 0.199D+00 0.175D+00 0.644D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=8.70D-06 MaxDP=1.11D-03 DE=-1.23D-03 OVMax= 1.53D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.87D-06 CP: 9.99D-01 1.08D+00 4.33D-01 7.76D-01 E= -3496.07179040211 Delta-E= -0.000029256275 Rises=F Damp=F DIIS: error= 7.54D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07179040211 IErMin= 5 ErrMin= 7.54D-05 ErrMax= 7.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 4.56D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-02 0.468D-01 0.715D-01 0.405D+00 0.482D+00 Coeff: -0.541D-02 0.468D-01 0.715D-01 0.405D+00 0.482D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=3.49D-06 MaxDP=4.61D-04 DE=-2.93D-05 OVMax= 5.81D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.92D-06 CP: 9.99D-01 1.08D+00 4.37D-01 8.53D-01 6.24D-01 E= -3496.07179796815 Delta-E= -0.000007566041 Rises=F Damp=F DIIS: error= 2.28D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07179796815 IErMin= 6 ErrMin= 2.28D-05 ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-07 BMatP= 1.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.737D-03 0.590D-03 0.167D-01 0.133D+00 0.238D+00 0.612D+00 Coeff: -0.737D-03 0.590D-03 0.167D-01 0.133D+00 0.238D+00 0.612D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=1.34D-04 DE=-7.57D-06 OVMax= 1.97D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.44D-07 CP: 9.99D-01 1.08D+00 4.42D-01 8.61D-01 6.52D-01 CP: 6.80D-01 E= -3496.07179826028 Delta-E= -0.000000292132 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07179826028 IErMin= 7 ErrMin= 1.36D-05 ErrMax= 1.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-07 BMatP= 4.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-03-0.609D-02 0.163D-02 0.358D-01 0.952D-01 0.409D+00 Coeff-Com: 0.464D+00 Coeff: 0.217D-03-0.609D-02 0.163D-02 0.358D-01 0.952D-01 0.409D+00 Coeff: 0.464D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=4.45D-07 MaxDP=5.64D-05 DE=-2.92D-07 OVMax= 1.07D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.69D-07 CP: 9.99D-01 1.08D+00 4.42D-01 8.66D-01 6.60D-01 CP: 7.54D-01 5.84D-01 E= -3496.07179837768 Delta-E= -0.000000117396 Rises=F Damp=F DIIS: error= 3.59D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07179837768 IErMin= 8 ErrMin= 3.59D-06 ErrMax= 3.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-08 BMatP= 1.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-03-0.402D-02-0.130D-02 0.462D-02 0.271D-01 0.172D+00 Coeff-Com: 0.282D+00 0.519D+00 Coeff: 0.240D-03-0.402D-02-0.130D-02 0.462D-02 0.271D-01 0.172D+00 Coeff: 0.282D+00 0.519D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=1.67D-05 DE=-1.17D-07 OVMax= 2.66D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.86D-08 CP: 9.99D-01 1.08D+00 4.42D-01 8.66D-01 6.65D-01 CP: 7.71D-01 6.31D-01 6.65D-01 E= -3496.07179838920 Delta-E= -0.000000011520 Rises=F Damp=F DIIS: error= 6.70D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07179838920 IErMin= 9 ErrMin= 6.70D-07 ErrMax= 6.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-10 BMatP= 1.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.745D-04-0.971D-03-0.772D-03-0.235D-02-0.222D-03 0.245D-01 Coeff-Com: 0.653D-01 0.236D+00 0.678D+00 Coeff: 0.745D-04-0.971D-03-0.772D-03-0.235D-02-0.222D-03 0.245D-01 Coeff: 0.653D-01 0.236D+00 0.678D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=4.41D-08 MaxDP=4.12D-06 DE=-1.15D-08 OVMax= 6.27D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.27D-08 CP: 9.99D-01 1.08D+00 4.42D-01 8.66D-01 6.65D-01 CP: 7.75D-01 6.44D-01 7.38D-01 8.41D-01 E= -3496.07179838975 Delta-E= -0.000000000551 Rises=F Damp=F DIIS: error= 2.09D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07179838975 IErMin=10 ErrMin= 2.09D-07 ErrMax= 2.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-10 BMatP= 8.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-04-0.556D-04-0.249D-03-0.167D-02-0.309D-02-0.613D-02 Coeff-Com: 0.332D-02 0.697D-01 0.365D+00 0.574D+00 Coeff: 0.125D-04-0.556D-04-0.249D-03-0.167D-02-0.309D-02-0.613D-02 Coeff: 0.332D-02 0.697D-01 0.365D+00 0.574D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.68D-08 MaxDP=1.85D-06 DE=-5.51D-10 OVMax= 2.20D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.20D-08 CP: 9.99D-01 1.08D+00 4.42D-01 8.66D-01 6.65D-01 CP: 7.76D-01 6.47D-01 7.50D-01 8.99D-01 7.28D-01 E= -3496.07179839018 Delta-E= -0.000000000426 Rises=F Damp=F DIIS: error= 9.81D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.07179839018 IErMin=11 ErrMin= 9.81D-08 ErrMax= 9.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-11 BMatP= 1.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-05 0.942D-04-0.388D-04-0.636D-03-0.169D-02-0.646D-02 Coeff-Com: -0.648D-02 0.864D-02 0.116D+00 0.329D+00 0.561D+00 Coeff: -0.238D-05 0.942D-04-0.388D-04-0.636D-03-0.169D-02-0.646D-02 Coeff: -0.648D-02 0.864D-02 0.116D+00 0.329D+00 0.561D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=6.31D-09 MaxDP=7.18D-07 DE=-4.26D-10 OVMax= 1.20D-06 SCF Done: E(RB3LYP) = -3496.07179839 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0075 KE= 3.470104145765D+03 PE=-2.622534231253D+04 EE= 1.023250458794D+04 Leave Link 502 at Thu Oct 23 04:39:20 2014, MaxMem= 1048576000 cpu: 2398.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 04:39:21 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 Thu Oct 23 04:39:21 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 04:40:40 2014, MaxMem= 1048576000 cpu: 634.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.49551684D+00 8.19798162D-02-1.38985235D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000264842 0.002813891 -0.001817114 2 6 -0.000250243 0.001541100 -0.000108081 3 6 0.000354403 -0.000238727 0.000029265 4 6 0.000025193 -0.000622379 0.000403110 5 6 0.000276862 -0.000481291 0.000772062 6 1 -0.000013230 -0.000170306 -0.000192771 7 1 -0.000317373 -0.000027169 0.000188145 8 1 0.000123590 0.000786874 0.000380817 9 1 -0.000426091 -0.001305686 0.000327142 10 8 0.000500453 -0.000945758 -0.001510949 11 8 0.000036773 0.000832775 0.001380131 12 8 0.000435793 -0.000195014 0.000206081 13 1 0.000321287 -0.000017239 -0.000102951 14 8 0.000517144 0.000286151 0.000161267 15 1 -0.000162398 0.000098938 -0.000164513 16 6 -0.002421183 -0.006245237 0.004735000 17 8 -0.000824813 0.000792908 -0.000756644 18 8 0.002146473 0.002620509 -0.002387159 19 6 0.000987236 0.000626851 -0.000571006 20 1 -0.000070773 0.000375380 -0.000315677 21 1 -0.000386154 0.000007599 -0.000202742 22 1 -0.000097445 -0.000360392 0.000033188 23 6 -0.000796125 0.001010920 0.001291870 24 6 0.000395316 0.000117384 -0.000282960 25 6 -0.000017414 -0.000199501 -0.000594196 26 6 -0.000713667 -0.000513272 0.001862736 27 6 0.000750134 -0.001256556 -0.000151387 28 1 0.000940208 0.000163727 -0.000258139 29 1 0.000156496 -0.000211702 0.000357587 30 1 -0.000353708 -0.000269406 -0.000248589 31 1 -0.000448972 0.000016693 0.000534671 32 1 0.000121198 0.000399074 -0.000498413 33 8 0.000702386 -0.000067688 -0.000261859 34 8 0.000044583 0.000004782 -0.000174366 35 8 0.000044845 -0.000191517 -0.000050715 36 1 0.000154275 0.000110102 0.000479101 37 8 -0.000296001 0.000654916 -0.000825639 38 1 -0.000269500 0.000610470 -0.000287897 39 6 0.002816437 -0.000365446 -0.002620606 40 8 -0.000814799 0.000494524 0.000484624 41 8 -0.001587675 0.000264973 0.000159771 42 6 -0.000018648 -0.003295939 0.000761680 43 6 -0.002837520 0.000220898 0.001299461 44 6 0.000375090 0.000420990 0.000672882 45 6 0.000236792 -0.000310198 0.000012792 46 6 -0.000802634 0.000503829 0.001239601 47 1 -0.000201395 0.000495643 0.000086204 48 1 0.000110463 0.000134845 -0.000570886 49 1 -0.000182419 0.000027019 -0.000378803 50 1 -0.000880874 0.000104685 -0.000412264 51 1 -0.000007941 0.000255925 -0.000800047 52 8 0.000752912 0.001875050 -0.000967396 53 8 0.000998045 0.001727571 0.000423952 54 8 0.000417487 -0.000114533 0.000118262 55 1 -0.000218275 0.000081728 -0.000266779 56 8 -0.000047804 -0.000160118 0.000375069 57 1 0.000288597 0.000358449 -0.000321696 58 6 0.000356110 0.005595745 -0.000653341 59 8 0.001269867 -0.000721362 0.000962179 60 8 0.000008682 -0.003038744 -0.001415098 61 6 -0.000077522 0.000449255 0.001045330 62 1 -0.000075295 -0.000046513 0.000256907 63 1 -0.000456287 -0.000743781 0.000157982 64 1 -0.000660552 -0.001752487 -0.000459749 65 6 0.000772930 0.000103580 0.000098909 66 6 -0.000108483 -0.000462606 0.000023768 67 6 -0.000026226 0.000655591 0.000003731 68 6 -0.000098716 -0.001084539 -0.000713275 69 6 -0.001148788 0.000305389 -0.000495161 70 1 0.000493445 -0.000443731 -0.000056814 71 1 0.000247100 -0.000057390 -0.000304136 72 1 -0.000100315 -0.000291615 0.000092807 73 1 -0.000135939 0.000576120 0.000460898 74 1 0.000121812 0.000075207 -0.000075020 75 8 -0.000280436 -0.000098220 0.000312276 76 8 -0.000025044 -0.000078750 -0.000200284 77 1 -0.000156731 0.000316168 -0.000067330 78 8 0.000062143 -0.000318394 -0.000148338 79 1 -0.000171798 0.000203972 -0.000008353 80 8 -0.001323519 -0.000599880 -0.001015753 81 1 0.000436360 -0.000011893 -0.000014299 82 6 0.001503065 -0.001324689 0.002686453 83 8 -0.000520067 0.000591681 -0.000553226 84 8 -0.000025479 -0.000946593 -0.000978072 85 6 -0.000028009 -0.000186075 -0.000266816 86 1 0.000007331 0.000043049 0.000071682 87 1 0.000053817 -0.000057337 -0.000049205 88 1 0.000019479 0.000104358 0.000055192 89 6 -0.000061333 0.000120468 0.000101446 90 1 0.000067572 -0.000047463 -0.000021159 91 1 0.000017098 -0.000095469 0.000099017 92 1 -0.000086573 0.000041595 0.000052423 93 19 0.000300066 -0.000046747 0.000340205 ------------------------------------------------------------------- Cartesian Forces: Max 0.006245237 RMS 0.000967588 Leave Link 716 at Thu Oct 23 04:40:41 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004024964 RMS 0.000982419 Search for a local minimum. Step number 21 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .98242D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 20 21 DE= -1.50D-03 DEPred=-2.58D-03 R= 5.81D-01 TightC=F SS= 1.41D+00 RLast= 3.49D-01 DXNew= 3.5676D-01 1.0467D+00 Trust test= 5.81D-01 RLast= 3.49D-01 DXMaxT set to 3.57D-01 ITU= 1 1 0 1 0 -1 1 0 -1 0 -1 1 1 0 -1 0 0 0 -1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00301 0.00332 0.00369 0.00408 Eigenvalues --- 0.00465 0.00500 0.00545 0.00636 0.00767 Eigenvalues --- 0.00845 0.00877 0.00896 0.01062 0.01174 Eigenvalues --- 0.01201 0.01282 0.01303 0.01388 0.01454 Eigenvalues --- 0.01498 0.01503 0.01505 0.01511 0.01521 Eigenvalues --- 0.01538 0.01554 0.01582 0.01663 0.01687 Eigenvalues --- 0.01695 0.01702 0.01711 0.01719 0.01724 Eigenvalues --- 0.01898 0.01923 0.02078 0.02114 0.02231 Eigenvalues --- 0.02262 0.02341 0.02558 0.02810 0.02938 Eigenvalues --- 0.03114 0.03174 0.03289 0.03395 0.03689 Eigenvalues --- 0.03960 0.04196 0.04271 0.04317 0.04444 Eigenvalues --- 0.04447 0.04559 0.04573 0.04702 0.04814 Eigenvalues --- 0.04816 0.04877 0.04914 0.04988 0.05086 Eigenvalues --- 0.05159 0.05243 0.05277 0.05345 0.05391 Eigenvalues --- 0.05505 0.05626 0.05705 0.05822 0.05860 Eigenvalues --- 0.06080 0.06195 0.06224 0.06469 0.06583 Eigenvalues --- 0.06658 0.06745 0.06804 0.06928 0.06993 Eigenvalues --- 0.07060 0.07093 0.07128 0.07174 0.07250 Eigenvalues --- 0.07629 0.07748 0.07894 0.08036 0.08384 Eigenvalues --- 0.08517 0.09187 0.09514 0.09649 0.10121 Eigenvalues --- 0.10275 0.10315 0.10366 0.10446 0.10532 Eigenvalues --- 0.10775 0.10802 0.10810 0.10890 0.11228 Eigenvalues --- 0.11260 0.11455 0.11703 0.12580 0.13598 Eigenvalues --- 0.14581 0.14717 0.15196 0.15557 0.15841 Eigenvalues --- 0.15907 0.15975 0.15988 0.15989 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16018 0.16036 0.16061 0.16098 0.16178 Eigenvalues --- 0.16477 0.16681 0.17196 0.17311 0.17654 Eigenvalues --- 0.18007 0.18201 0.18711 0.19140 0.19240 Eigenvalues --- 0.19432 0.19783 0.19874 0.20130 0.20212 Eigenvalues --- 0.20776 0.20952 0.21537 0.21937 0.23087 Eigenvalues --- 0.23411 0.23814 0.24141 0.24527 0.24683 Eigenvalues --- 0.24893 0.24932 0.24969 0.24982 0.24987 Eigenvalues --- 0.25001 0.25101 0.25214 0.25356 0.25567 Eigenvalues --- 0.25684 0.25836 0.26072 0.26149 0.26360 Eigenvalues --- 0.26513 0.26623 0.26723 0.26915 0.27187 Eigenvalues --- 0.27819 0.28774 0.29112 0.29418 0.29858 Eigenvalues --- 0.30928 0.31161 0.31337 0.31418 0.31470 Eigenvalues --- 0.31547 0.31605 0.31671 0.31720 0.31761 Eigenvalues --- 0.31824 0.31883 0.31905 0.31926 0.31956 Eigenvalues --- 0.32004 0.32014 0.32086 0.32128 0.32792 Eigenvalues --- 0.33583 0.33747 0.33786 0.34037 0.34138 Eigenvalues --- 0.34165 0.34177 0.34195 0.34226 0.34230 Eigenvalues --- 0.34269 0.34373 0.34447 0.34470 0.39292 Eigenvalues --- 0.39796 0.40096 0.40539 0.40783 0.41049 Eigenvalues --- 0.41238 0.41340 0.41733 0.42394 0.42803 Eigenvalues --- 0.43277 0.43357 0.43446 0.43667 0.43767 Eigenvalues --- 0.44023 0.44969 0.45090 0.45505 0.45647 Eigenvalues --- 0.45747 0.45861 0.45932 0.46091 0.46978 Eigenvalues --- 0.47713 0.51954 0.52697 0.53389 0.53867 Eigenvalues --- 0.54710 0.56293 0.56702 0.57667 0.57684 Eigenvalues --- 0.57743 0.57854 0.58030 0.58143 0.58216 Eigenvalues --- 0.61681 0.80874 0.96194 0.96742 1.00671 Eigenvalues --- 1.40299 1.74269 3.56541 RFO step: Lambda=-2.08067099D-03 EMin= 2.44604105D-03 Quartic linear search produced a step of -0.26481. Iteration 1 RMS(Cart)= 0.09444432 RMS(Int)= 0.00151847 Iteration 2 RMS(Cart)= 0.00405498 RMS(Int)= 0.00011690 Iteration 3 RMS(Cart)= 0.00000704 RMS(Int)= 0.00011687 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011687 ITry= 1 IFail=0 DXMaxC= 6.48D-01 DCOld= 1.00D+10 DXMaxT= 3.57D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53976 -0.00034 -0.00066 0.00084 0.00020 2.53995 R2 2.59178 -0.00045 0.00042 0.00007 0.00050 2.59228 R3 2.85839 -0.00022 -0.00117 0.00181 0.00064 2.85903 R4 2.88049 -0.00137 0.00061 -0.00490 -0.00429 2.87620 R5 2.06297 0.00138 0.00033 0.00243 0.00276 2.06573 R6 2.72242 -0.00128 0.00061 -0.00332 -0.00273 2.71970 R7 2.64089 -0.00132 0.00137 -0.00279 -0.00142 2.63946 R8 2.92600 0.00088 0.00087 -0.00139 -0.00053 2.92547 R9 2.07129 0.00022 -0.00013 0.00129 0.00116 2.07244 R10 2.70886 -0.00010 -0.00011 -0.00020 -0.00032 2.70854 R11 2.84678 0.00040 -0.00016 -0.00106 -0.00121 2.84557 R12 2.07631 0.00020 -0.00008 0.00079 0.00070 2.07701 R13 2.69246 -0.00052 -0.00018 -0.00076 -0.00094 2.69152 R14 2.04716 0.00035 0.00011 0.00059 0.00070 2.04785 R15 2.73689 -0.00005 0.00055 -0.00083 -0.00027 2.73661 R16 1.83377 -0.00027 0.00022 -0.00136 -0.00114 1.83263 R17 1.83417 -0.00024 0.00021 -0.00117 -0.00096 1.83321 R18 2.53441 -0.00061 -0.00047 0.00296 0.00249 2.53690 R19 2.28774 0.00043 0.00063 -0.00158 -0.00095 2.28679 R20 2.71738 0.00009 0.00031 -0.00064 -0.00033 2.71705 R21 2.06091 0.00000 -0.00003 0.00027 0.00023 2.06114 R22 2.06500 0.00024 0.00028 -0.00022 0.00006 2.06506 R23 2.06532 0.00023 0.00004 0.00060 0.00064 2.06596 R24 2.93547 0.00135 0.00060 0.00169 0.00229 2.93776 R25 2.06419 -0.00003 -0.00014 0.00124 0.00109 2.06528 R26 2.68548 0.00054 -0.00056 0.00054 -0.00003 2.68545 R27 2.90109 0.00110 0.00077 -0.00002 0.00075 2.90184 R28 2.92106 0.00013 0.00099 0.00038 0.00138 2.92244 R29 2.06163 0.00029 -0.00038 0.00263 0.00225 2.06388 R30 2.71583 0.00029 0.00067 -0.00406 -0.00341 2.71242 R31 2.62354 -0.00186 -0.00001 -0.00164 -0.00165 2.62189 R32 2.91117 -0.00138 0.00188 -0.00217 -0.00026 2.91090 R33 2.06438 0.00007 -0.00019 0.00159 0.00140 2.06578 R34 2.67820 0.00038 0.00021 -0.00046 -0.00025 2.67795 R35 2.89708 -0.00136 0.00103 -0.00358 -0.00256 2.89452 R36 2.08395 0.00017 -0.00001 0.00055 0.00055 2.08450 R37 2.67643 -0.00101 0.00017 -0.00179 -0.00162 2.67480 R38 2.06987 0.00020 -0.00009 0.00109 0.00101 2.07088 R39 2.74434 -0.00162 0.00033 -0.00443 -0.00410 2.74024 R40 1.83648 -0.00029 0.00013 -0.00102 -0.00089 1.83558 R41 1.84031 -0.00056 0.00015 -0.00156 -0.00141 1.83891 R42 2.51189 -0.00014 -0.00040 0.00287 0.00247 2.51437 R43 2.30507 -0.00013 0.00012 -0.00092 -0.00080 2.30427 R44 2.73523 -0.00011 -0.00005 -0.00107 -0.00112 2.73411 R45 2.91500 -0.00151 0.00043 -0.00708 -0.00664 2.90836 R46 2.07466 0.00029 0.00017 0.00108 0.00125 2.07591 R47 2.67370 -0.00234 0.00085 -0.00423 -0.00337 2.67033 R48 2.90904 -0.00054 0.00046 -0.00469 -0.00423 2.90481 R49 2.88724 0.00040 0.00069 -0.00096 -0.00028 2.88697 R50 2.06673 -0.00043 -0.00082 0.00212 0.00130 2.06802 R51 2.73930 -0.00086 0.00145 -0.00382 -0.00237 2.73693 R52 2.63496 -0.00002 0.00126 -0.00088 0.00037 2.63533 R53 2.92301 0.00047 0.00041 0.00037 0.00076 2.92377 R54 2.07484 0.00011 -0.00045 0.00208 0.00164 2.07648 R55 2.68507 0.00009 0.00048 -0.00119 -0.00071 2.68436 R56 2.90965 0.00059 -0.00012 0.00096 0.00083 2.91048 R57 2.06856 0.00026 -0.00019 0.00137 0.00118 2.06974 R58 2.66229 -0.00023 0.00002 -0.00060 -0.00059 2.66171 R59 2.06141 0.00091 -0.00058 0.00472 0.00414 2.06555 R60 2.72845 0.00000 0.00013 -0.00040 -0.00027 2.72817 R61 1.83818 -0.00033 0.00027 -0.00150 -0.00123 1.83695 R62 1.83697 -0.00056 0.00019 -0.00162 -0.00143 1.83554 R63 2.49416 0.00250 0.00121 0.00119 0.00240 2.49657 R64 2.32540 -0.00078 -0.00011 -0.00017 -0.00054 2.32486 R65 6.68141 -0.00051 0.01799 -0.03254 -0.01416 6.66726 R66 2.76102 0.00103 0.00018 0.00015 0.00033 2.76135 R67 4.96362 0.00012 -0.00634 -0.00540 -0.01215 4.95147 R68 2.05691 -0.00003 -0.00001 -0.00055 -0.00055 2.05636 R69 2.05745 0.00044 -0.00047 0.00146 0.00099 2.05844 R70 2.05416 0.00164 -0.00112 0.00614 0.00502 2.05918 R71 2.88958 0.00321 0.00161 0.00245 0.00405 2.89363 R72 2.08200 0.00016 -0.00023 0.00140 0.00117 2.08317 R73 2.68900 -0.00007 0.00021 -0.00096 -0.00073 2.68827 R74 2.88820 0.00052 -0.00029 0.00144 0.00114 2.88934 R75 2.90759 -0.00023 -0.00068 0.00180 0.00113 2.90873 R76 2.06830 0.00016 0.00006 0.00059 0.00064 2.06894 R77 2.67870 -0.00016 0.00014 -0.00035 -0.00019 2.67851 R78 2.67491 -0.00035 0.00007 -0.00134 -0.00128 2.67363 R79 2.91740 -0.00006 0.00037 -0.00061 -0.00025 2.91716 R80 2.06857 0.00024 -0.00004 0.00085 0.00081 2.06938 R81 2.66508 -0.00022 -0.00013 -0.00018 -0.00031 2.66477 R82 2.91286 -0.00283 -0.00159 -0.00169 -0.00329 2.90957 R83 2.07105 0.00019 -0.00020 0.00136 0.00116 2.07221 R84 2.67263 0.00023 -0.00030 -0.00012 -0.00041 2.67222 R85 2.06807 -0.00001 -0.00016 0.00085 0.00069 2.06876 R86 1.83478 -0.00031 0.00014 -0.00120 -0.00106 1.83372 R87 1.83847 -0.00015 0.00026 -0.00132 -0.00106 1.83741 R88 1.84151 -0.00009 0.00020 -0.00134 -0.00114 1.84037 R89 2.51926 -0.00043 0.00008 -0.00018 -0.00010 2.51916 R90 2.29868 0.00054 0.00010 0.00019 0.00029 2.29897 R91 2.72517 0.00019 0.00001 -0.00020 -0.00019 2.72498 R92 2.06500 0.00000 0.00001 -0.00002 0.00000 2.06499 R93 2.06482 0.00000 0.00000 0.00004 0.00004 2.06486 R94 2.05852 -0.00003 0.00001 -0.00002 -0.00001 2.05851 R95 2.06284 0.00003 0.00002 0.00004 0.00006 2.06289 R96 2.05726 -0.00003 0.00000 0.00005 0.00004 2.05731 R97 2.06498 0.00010 0.00002 0.00046 0.00048 2.06546 A1 2.13190 0.00050 0.00089 0.00352 0.00432 2.13622 A2 2.22652 -0.00077 -0.00066 -0.00521 -0.00583 2.22069 A3 1.91822 0.00029 0.00004 0.00106 0.00115 1.91936 A4 1.91670 -0.00074 0.00144 -0.00325 -0.00182 1.91488 A5 1.89958 0.00023 -0.00170 0.00654 0.00478 1.90436 A6 1.97158 0.00177 -0.00178 0.00193 0.00018 1.97176 A7 1.88655 0.00093 0.00106 -0.00016 0.00089 1.88744 A8 1.94688 0.00046 0.00108 0.00056 0.00163 1.94851 A9 1.83868 -0.00274 -0.00015 -0.00550 -0.00558 1.83310 A10 1.87854 0.00004 0.00123 -0.00239 -0.00125 1.87729 A11 1.91169 -0.00018 0.00060 -0.00253 -0.00190 1.90979 A12 1.88870 -0.00040 -0.00136 -0.00256 -0.00389 1.88481 A13 1.89271 0.00042 0.00072 0.00031 0.00108 1.89379 A14 1.95347 -0.00005 -0.00088 0.00328 0.00239 1.95586 A15 1.93761 0.00016 -0.00025 0.00358 0.00331 1.94092 A16 1.94337 -0.00050 -0.00032 -0.00351 -0.00393 1.93943 A17 1.87916 0.00013 0.00130 -0.00242 -0.00110 1.87806 A18 1.92172 0.00026 -0.00039 0.00394 0.00358 1.92530 A19 1.90923 -0.00024 -0.00013 0.00031 0.00020 1.90943 A20 1.96230 0.00047 0.00011 0.00110 0.00126 1.96356 A21 1.84356 -0.00012 -0.00051 0.00061 0.00008 1.84364 A22 2.13796 -0.00047 -0.00057 -0.00125 -0.00191 2.13605 A23 2.09971 -0.00014 -0.00009 -0.00094 -0.00099 2.09872 A24 2.04428 0.00064 0.00075 0.00237 0.00316 2.04745 A25 1.99826 0.00011 0.00036 0.00288 0.00308 2.00135 A26 2.06868 0.00231 0.00228 -0.00619 -0.00392 2.06476 A27 1.88021 0.00030 0.00136 -0.00170 -0.00034 1.87987 A28 1.89829 0.00011 0.00076 -0.00125 -0.00049 1.89780 A29 2.11731 -0.00315 -0.00224 0.00066 -0.00301 2.11430 A30 2.07641 0.00124 -0.00046 0.00653 0.00464 2.08105 A31 2.08560 0.00228 0.00371 -0.00013 0.00216 2.08776 A32 2.18321 -0.00257 -0.00263 0.00234 -0.00029 2.18292 A33 1.83434 0.00061 0.00084 0.00120 0.00203 1.83637 A34 1.94985 0.00019 -0.00026 0.00216 0.00190 1.95175 A35 1.93302 -0.00059 0.00046 -0.00428 -0.00382 1.92920 A36 1.91864 -0.00022 -0.00034 0.00049 0.00014 1.91878 A37 1.90253 0.00019 0.00000 0.00089 0.00089 1.90342 A38 1.92315 -0.00016 -0.00062 -0.00037 -0.00100 1.92215 A39 1.88167 0.00071 -0.00245 0.00665 0.00420 1.88587 A40 1.96687 -0.00079 0.00086 0.00473 0.00561 1.97247 A41 1.95159 0.00027 0.00202 -0.00778 -0.00575 1.94583 A42 1.84887 -0.00014 -0.00195 -0.00556 -0.00753 1.84133 A43 1.88641 -0.00062 -0.00167 0.00130 -0.00038 1.88603 A44 1.92330 0.00055 0.00265 0.00086 0.00357 1.92686 A45 1.91163 -0.00057 -0.00063 0.00380 0.00316 1.91480 A46 1.93523 0.00117 0.00007 0.00251 0.00257 1.93780 A47 1.92474 -0.00091 0.00412 -0.01214 -0.00801 1.91673 A48 1.88812 -0.00018 -0.00002 -0.00148 -0.00150 1.88662 A49 1.93402 -0.00056 -0.00146 0.00401 0.00257 1.93659 A50 1.86958 0.00110 -0.00221 0.00353 0.00132 1.87090 A51 1.89553 0.00021 -0.00048 0.01004 0.00957 1.90510 A52 1.90260 -0.00039 -0.00147 0.00207 0.00059 1.90319 A53 2.00932 0.00050 0.00082 -0.00204 -0.00123 2.00809 A54 1.90031 -0.00067 0.00114 -0.00607 -0.00495 1.89536 A55 1.91801 0.00047 0.00047 -0.00098 -0.00053 1.91749 A56 1.83518 -0.00021 -0.00044 -0.00391 -0.00436 1.83082 A57 1.95565 -0.00079 0.00258 -0.00740 -0.00485 1.95079 A58 1.86589 0.00081 -0.00085 0.00562 0.00479 1.87068 A59 1.95408 0.00020 -0.00022 0.00125 0.00101 1.95509 A60 1.83870 0.00007 -0.00045 0.00227 0.00182 1.84052 A61 1.92727 -0.00038 -0.00118 -0.00083 -0.00199 1.92528 A62 1.91745 0.00014 0.00010 -0.00055 -0.00046 1.91700 A63 1.86967 -0.00163 0.00459 -0.01030 -0.00566 1.86401 A64 2.01921 -0.00058 0.00136 -0.00956 -0.00820 2.01101 A65 1.88898 0.00101 -0.00341 0.00579 0.00234 1.89132 A66 1.85550 0.00169 -0.00105 0.00972 0.00865 1.86416 A67 1.90929 0.00088 -0.00251 0.00863 0.00610 1.91539 A68 1.91855 -0.00128 0.00094 -0.00346 -0.00253 1.91601 A69 2.01334 -0.00125 0.00281 -0.00818 -0.00535 2.00799 A70 2.02734 -0.00402 -0.00318 -0.00350 -0.00668 2.02066 A71 1.90129 0.00071 0.00051 0.00172 0.00223 1.90352 A72 1.86332 -0.00027 -0.00108 0.00236 0.00129 1.86461 A73 1.93462 0.00002 -0.00091 0.00121 0.00030 1.93491 A74 2.16997 0.00103 0.00169 -0.00098 0.00070 2.17068 A75 2.17811 -0.00100 -0.00078 -0.00045 -0.00124 2.17687 A76 2.04238 -0.00002 -0.00005 0.00009 0.00005 2.04242 A77 1.87725 0.00089 0.00149 -0.00410 -0.00265 1.87460 A78 1.95949 0.00031 -0.00187 0.00795 0.00608 1.96557 A79 1.88050 -0.00158 -0.00296 -0.00482 -0.00783 1.87267 A80 1.92498 -0.00035 -0.00173 0.00331 0.00160 1.92658 A81 1.85177 0.00025 0.00173 -0.00740 -0.00571 1.84606 A82 1.96453 0.00049 0.00346 0.00375 0.00725 1.97178 A83 1.95343 -0.00085 0.00009 -0.00468 -0.00458 1.94884 A84 1.95032 0.00067 0.00053 -0.00401 -0.00351 1.94681 A85 1.87462 0.00149 -0.00119 0.00183 0.00064 1.87527 A86 1.89285 0.00045 -0.00120 0.00755 0.00636 1.89920 A87 1.92821 0.00041 0.00187 -0.00140 0.00046 1.92867 A88 1.86248 -0.00223 -0.00004 0.00081 0.00078 1.86326 A89 1.97014 -0.00093 0.00061 -0.00453 -0.00395 1.96619 A90 1.88311 0.00022 -0.00032 0.00361 0.00330 1.88641 A91 1.90942 0.00070 0.00020 0.00107 0.00127 1.91069 A92 1.89294 0.00020 0.00056 -0.00310 -0.00253 1.89041 A93 1.85303 0.00010 -0.00006 0.00172 0.00167 1.85471 A94 1.95648 -0.00033 -0.00101 0.00107 0.00005 1.95654 A95 1.95046 -0.00069 -0.00048 -0.00086 -0.00136 1.94909 A96 1.83105 0.00046 0.00021 0.00185 0.00206 1.83311 A97 1.98918 -0.00011 0.00082 -0.00161 -0.00079 1.98839 A98 1.88062 -0.00025 0.00039 -0.00077 -0.00037 1.88025 A99 1.93695 0.00079 0.00077 -0.00181 -0.00104 1.93591 A100 1.86726 -0.00021 -0.00183 0.00371 0.00188 1.86914 A101 1.88121 -0.00339 -0.00158 0.00146 -0.00012 1.88109 A102 1.89392 0.00243 0.00192 -0.00156 0.00035 1.89427 A103 1.90841 0.00023 -0.00204 0.00377 0.00174 1.91015 A104 1.93867 0.00060 0.00025 -0.00486 -0.00460 1.93407 A105 1.92114 0.00043 0.00060 0.00151 0.00211 1.92325 A106 1.91968 -0.00033 0.00077 -0.00020 0.00058 1.92026 A107 2.06899 -0.00031 0.00030 -0.00677 -0.00647 2.06251 A108 2.05515 -0.00146 0.00204 -0.00705 -0.00500 2.05015 A109 1.86275 0.00024 0.00052 0.00022 0.00074 1.86348 A110 1.87103 -0.00009 0.00014 -0.00015 0.00000 1.87102 A111 2.18908 0.00003 0.00150 -0.00228 -0.00069 2.18839 A112 2.04081 -0.00142 -0.00409 -0.00041 -0.00454 2.03627 A113 2.29460 0.00086 0.00002 -0.00519 -0.00525 2.28935 A114 2.05251 0.00129 0.00084 0.00233 0.00356 2.05607 A115 1.64297 -0.00137 -0.00201 -0.00605 -0.00841 1.63455 A116 2.22827 0.00402 0.00089 0.01316 0.01405 2.24231 A117 1.93430 0.00075 -0.00345 0.01148 0.00803 1.94233 A118 1.80225 -0.00002 0.00281 -0.00844 -0.00564 1.79661 A119 1.92082 -0.00073 0.00348 -0.01140 -0.00793 1.91289 A120 1.94287 0.00018 -0.00162 0.00503 0.00340 1.94628 A121 1.93310 0.00059 -0.00124 0.00760 0.00635 1.93946 A122 1.92671 -0.00083 0.00029 -0.00559 -0.00532 1.92138 A123 1.88120 -0.00022 0.00084 -0.00102 -0.00019 1.88101 A124 1.94546 -0.00113 -0.00019 -0.00217 -0.00237 1.94309 A125 1.94441 0.00366 0.00414 0.00155 0.00570 1.95011 A126 1.91668 0.00042 -0.00181 -0.00004 -0.00185 1.91483 A127 1.86536 -0.00139 -0.00168 0.00019 -0.00147 1.86389 A128 1.90877 -0.00134 -0.00145 0.00154 0.00012 1.90888 A129 1.92908 -0.00011 -0.00007 0.00034 0.00027 1.92935 A130 1.96301 0.00023 -0.00009 -0.00045 -0.00054 1.96248 A131 1.85249 -0.00016 -0.00072 0.00150 0.00078 1.85328 A132 1.82554 0.00002 -0.00006 0.00059 0.00053 1.82607 A133 1.93877 0.00008 0.00017 0.00051 0.00068 1.93945 A134 1.95701 -0.00005 0.00079 -0.00252 -0.00174 1.95527 A135 1.93027 -0.00049 0.00057 -0.00421 -0.00368 1.92659 A136 1.88403 0.00001 -0.00067 -0.00050 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-0.00030 0.00222 0.00192 -1.02254 D217 -3.11868 -0.00012 -0.00013 0.00168 0.00154 -3.11714 D218 1.06182 -0.00020 -0.00073 0.00206 0.00133 1.06314 D219 -2.92407 0.00020 0.00018 0.00462 0.00480 -2.91927 D220 -0.82642 0.00001 -0.00025 0.00624 0.00599 -0.82043 D221 1.20926 0.00005 0.00029 0.00571 0.00600 1.21526 D222 -0.86003 -0.00078 0.00066 -0.01500 -0.01433 -0.87436 D223 1.20234 -0.00015 0.00364 -0.01643 -0.01280 1.18954 D224 -3.04206 0.00068 0.00577 -0.01460 -0.00882 -3.05089 D225 1.20128 -0.00093 0.00040 -0.01788 -0.01749 1.18379 D226 -3.01954 -0.00030 0.00337 -0.01931 -0.01595 -3.03549 D227 -0.98076 0.00054 0.00550 -0.01748 -0.01198 -0.99274 D228 -3.02996 -0.00082 0.00015 -0.01539 -0.01524 -3.04519 D229 -0.96759 -0.00018 0.00312 -0.01682 -0.01370 -0.98129 D230 1.07120 0.00065 0.00526 -0.01499 -0.00973 1.06147 D231 -0.84915 0.00004 -0.00278 -0.00565 -0.00842 -0.85757 D232 1.32234 -0.00032 -0.00195 -0.00869 -0.01065 1.31170 D233 -2.88936 -0.00003 -0.00172 -0.00686 -0.00859 -2.89795 D234 -1.19215 -0.00123 -0.00317 0.02058 0.01739 -1.17475 D235 0.88735 0.00072 -0.00080 0.01779 0.01697 0.90432 D236 3.00585 0.00088 0.00006 0.01935 0.01941 3.02526 D237 3.02797 -0.00161 -0.00660 0.02234 0.01574 3.04371 D238 -1.17572 0.00034 -0.00423 0.01955 0.01532 -1.16040 D239 0.94278 0.00049 -0.00337 0.02111 0.01776 0.96054 D240 1.00104 -0.00127 -0.00616 0.02031 0.01413 1.01517 D241 3.08054 0.00068 -0.00380 0.01752 0.01371 3.09425 D242 -1.08415 0.00084 -0.00293 0.01908 0.01615 -1.06800 D243 1.40078 -0.00039 -0.00598 -0.01361 -0.01962 1.38116 D244 -0.77316 -0.00025 -0.00322 -0.01082 -0.01402 -0.78718 D245 -2.82181 0.00011 -0.00316 -0.01247 -0.01564 -2.83745 D246 3.09931 0.00032 0.00458 -0.00520 -0.00061 3.09870 D247 0.02885 -0.00034 -0.00237 -0.00078 -0.00317 0.02569 D248 -1.05668 -0.00005 -0.00021 0.00036 0.00015 -1.05653 D249 1.05291 0.00006 0.00005 0.00050 0.00055 1.05346 D250 3.13801 0.00004 0.00000 0.00040 0.00040 3.13840 Item Value Threshold Converged? Maximum Force 0.004025 0.000450 NO RMS Force 0.000982 0.000300 NO Maximum Displacement 0.647781 0.001800 NO RMS Displacement 0.095578 0.001200 NO Predicted change in Energy=-1.362142D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 04:40:41 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.624984 0.446179 1.958696 2 6 0 -4.771497 -0.507404 -0.202386 3 6 0 -6.105903 0.192960 -0.415438 4 6 0 -6.879104 0.142540 0.924790 5 6 0 -5.961860 0.401913 2.090491 6 1 0 -6.685545 -0.349139 -1.172321 7 1 0 -7.654868 0.920387 0.890489 8 1 0 -6.417976 0.510521 3.067485 9 1 0 -4.941130 -1.509718 0.199538 10 8 0 -3.997516 0.235152 0.757230 11 8 0 -3.983399 -0.541204 -1.355057 12 8 0 -5.838383 1.537929 -0.832379 13 1 0 -6.687906 1.956609 -1.040945 14 8 0 -7.578701 -1.092176 1.045811 15 1 0 -7.035553 -1.708834 1.561372 16 6 0 -3.599083 0.555257 3.065310 17 8 0 -3.778842 1.393381 4.098490 18 8 0 -2.593927 -0.116102 3.007672 19 6 0 -4.741379 2.460703 4.138695 20 1 0 -4.302967 3.217155 4.790785 21 1 0 -4.921677 2.882796 3.146977 22 1 0 -5.681094 2.113372 4.576316 23 6 0 -2.564613 -1.534723 -3.032933 24 6 0 -0.902095 -0.688748 -1.507376 25 6 0 -1.363478 -1.533880 -0.297207 26 6 0 -2.496877 -2.477320 -0.742302 27 6 0 -3.421602 -1.811208 -1.765694 28 1 0 -2.619781 -2.415334 -3.677847 29 1 0 -1.749614 -0.866352 0.477595 30 1 0 -2.027781 -3.321310 -1.275584 31 1 0 -4.245844 -2.488358 -2.016703 32 1 0 -1.431634 0.266431 -1.512908 33 8 0 -1.184132 -1.362019 -2.743254 34 8 0 0.470536 -0.494890 -1.449868 35 8 0 -0.339797 -2.278201 0.340181 36 1 0 0.222538 -2.688811 -0.337092 37 8 0 -3.247116 -2.960739 0.356302 38 1 0 -2.606970 -3.232651 1.036900 39 6 0 -3.100381 -0.331802 -3.822850 40 8 0 -3.914639 -0.729377 -4.797156 41 8 0 -2.784772 0.826768 -3.610805 42 6 0 1.386951 1.709249 -1.080869 43 6 0 3.256822 0.169453 -0.681360 44 6 0 3.495071 0.280760 -2.186274 45 6 0 2.180081 0.257117 -3.001165 46 6 0 0.971575 0.676004 -2.143182 47 1 0 1.753136 2.598100 -1.612477 48 1 0 4.110103 -0.574648 -2.498414 49 1 0 2.314956 1.015220 -3.780062 50 1 0 0.184108 1.086055 -2.780748 51 1 0 2.828628 -0.800638 -0.410846 52 8 0 2.378935 1.217333 -0.202927 53 8 0 4.485768 0.354475 -0.048711 54 8 0 4.120525 1.522776 -2.476139 55 1 0 4.880680 1.600972 -1.875324 56 8 0 1.933934 -0.966972 -3.653031 57 1 0 1.420092 -1.519782 -3.041609 58 6 0 0.108773 2.155041 -0.352586 59 8 0 -0.214314 1.838688 0.888747 60 8 0 -0.709087 2.793737 -1.013432 61 6 0 0.536159 1.027763 1.845003 62 1 0 1.501080 1.476646 2.072074 63 1 0 -0.114507 1.016190 2.718522 64 1 0 0.655256 0.017793 1.453646 65 6 0 5.845537 -1.170675 1.249610 66 6 0 7.365421 0.538979 1.884752 67 6 0 6.257348 1.602755 1.983706 68 6 0 4.893911 0.934663 2.262416 69 6 0 4.649321 -0.214933 1.267823 70 1 0 5.919112 -1.636721 2.245903 71 1 0 6.198148 2.117347 1.018894 72 1 0 4.917548 0.513217 3.274483 73 1 0 3.740244 -0.759263 1.543031 74 1 0 8.292496 0.983723 1.508721 75 8 0 7.053933 -0.481614 0.951797 76 8 0 7.539055 0.027569 3.192439 77 1 0 8.357485 -0.493322 3.213649 78 8 0 6.596320 2.583196 2.938858 79 1 0 6.867328 2.102761 3.739567 80 8 0 3.824645 1.859871 2.245625 81 1 0 3.611189 2.029701 1.310724 82 6 0 5.648048 -2.305760 0.244453 83 8 0 6.801600 -2.866746 -0.118475 84 8 0 4.551741 -2.691094 -0.115622 85 6 0 6.699203 -3.984116 -1.024208 86 1 0 6.117568 -4.789940 -0.569848 87 1 0 6.220384 -3.673556 -1.955994 88 1 0 7.725165 -4.301982 -1.205788 89 6 0 -4.460904 0.297684 -5.657422 90 1 0 -3.652588 0.883582 -6.099028 91 1 0 -5.018258 -0.236929 -6.424736 92 1 0 -5.123849 0.952231 -5.085835 93 19 0 -3.248089 2.297653 -1.429179 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0856522 0.0293898 0.0261358 Leave Link 202 at Thu Oct 23 04:40:41 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9031.5992488678 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 04:40:41 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 749 771 782 783 783 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 04:40:44 2014, MaxMem= 1048576000 cpu: 23.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 04:40:44 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= 0.000572 -0.006000 0.007941 Rot= 1.000000 -0.000322 -0.000163 0.000274 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.86111345361 Leave Link 401 at Thu Oct 23 04:41:03 2014, MaxMem= 1048576000 cpu: 150.8 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.04105517993 DIIS: error= 2.72D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.04105517993 IErMin= 1 ErrMin= 2.72D-03 ErrMax= 2.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-02 BMatP= 1.72D-02 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.72D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.880 Goal= None Shift= 0.000 GapD= 0.880 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.49D-04 MaxDP=1.82D-02 OVMax= 2.20D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.49D-04 CP: 1.00D+00 E= -3496.07205944944 Delta-E= -0.031004269507 Rises=F Damp=F DIIS: error= 5.47D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07205944944 IErMin= 2 ErrMin= 5.47D-04 ErrMax= 5.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-04 BMatP= 1.72D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.47D-03 Coeff-Com: -0.533D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.530D-01 0.105D+01 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=4.91D-05 MaxDP=7.21D-03 DE=-3.10D-02 OVMax= 7.46D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.54D-05 CP: 1.00D+00 1.07D+00 E= -3496.07188580607 Delta-E= 0.000173643364 Rises=F Damp=F DIIS: error= 1.21D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07205944944 IErMin= 2 ErrMin= 5.47D-04 ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-04 BMatP= 3.58D-04 IDIUse=3 WtCom= 2.24D-01 WtEn= 7.76D-01 Coeff-Com: -0.494D-01 0.675D+00 0.374D+00 Coeff-En: 0.000D+00 0.599D+00 0.401D+00 Coeff: -0.110D-01 0.616D+00 0.395D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=3.20D-05 MaxDP=5.92D-03 DE= 1.74D-04 OVMax= 6.96D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.51D-05 CP: 1.00D+00 1.09D+00 3.82D-01 E= -3496.07246623141 Delta-E= -0.000580425340 Rises=F Damp=F DIIS: error= 3.86D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07246623141 IErMin= 4 ErrMin= 3.86D-04 ErrMax= 3.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-05 BMatP= 3.58D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.86D-03 Coeff-Com: -0.186D-01 0.212D+00 0.246D+00 0.561D+00 Coeff-En: 0.000D+00 0.000D+00 0.669D-01 0.933D+00 Coeff: -0.186D-01 0.211D+00 0.246D+00 0.562D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=8.87D-06 MaxDP=1.51D-03 DE=-5.80D-04 OVMax= 2.03D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.83D-06 CP: 1.00D+00 1.09D+00 4.81D-01 6.83D-01 E= -3496.07251269811 Delta-E= -0.000046466699 Rises=F Damp=F DIIS: error= 8.68D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07251269811 IErMin= 5 ErrMin= 8.68D-05 ErrMax= 8.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-06 BMatP= 6.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.603D-02 0.559D-01 0.113D+00 0.360D+00 0.478D+00 Coeff: -0.603D-02 0.559D-01 0.113D+00 0.360D+00 0.478D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=2.93D-06 MaxDP=3.03D-04 DE=-4.65D-05 OVMax= 4.37D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.74D-06 CP: 1.00D+00 1.09D+00 4.89D-01 7.56D-01 6.48D-01 E= -3496.07251782230 Delta-E= -0.000005124184 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07251782230 IErMin= 6 ErrMin= 1.16D-05 ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-07 BMatP= 7.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-03-0.209D-02 0.215D-01 0.988D-01 0.227D+00 0.655D+00 Coeff: -0.397D-03-0.209D-02 0.215D-01 0.988D-01 0.227D+00 0.655D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=8.27D-07 MaxDP=7.12D-05 DE=-5.12D-06 OVMax= 1.37D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.50D-07 CP: 1.00D+00 1.09D+00 4.93D-01 7.70D-01 6.83D-01 CP: 7.12D-01 E= -3496.07251807506 Delta-E= -0.000000252765 Rises=F Damp=F DIIS: error= 3.64D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07251807506 IErMin= 7 ErrMin= 3.64D-06 ErrMax= 3.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-08 BMatP= 3.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-03-0.610D-02 0.817D-03 0.172D-01 0.707D-01 0.325D+00 Coeff-Com: 0.592D+00 Coeff: 0.316D-03-0.610D-02 0.817D-03 0.172D-01 0.707D-01 0.325D+00 Coeff: 0.592D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=2.75D-07 MaxDP=2.92D-05 DE=-2.53D-07 OVMax= 4.14D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.96D-07 CP: 1.00D+00 1.09D+00 4.93D-01 7.72D-01 6.95D-01 CP: 7.75D-01 7.52D-01 E= -3496.07251810196 Delta-E= -0.000000026896 Rises=F Damp=F DIIS: error= 3.06D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07251810196 IErMin= 8 ErrMin= 3.06D-06 ErrMax= 3.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-09 BMatP= 3.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-03-0.352D-02-0.187D-02-0.363D-03 0.185D-01 0.128D+00 Coeff-Com: 0.354D+00 0.505D+00 Coeff: 0.235D-03-0.352D-02-0.187D-02-0.363D-03 0.185D-01 0.128D+00 Coeff: 0.354D+00 0.505D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=1.84D-05 DE=-2.69D-08 OVMax= 2.35D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.36D-08 CP: 1.00D+00 1.09D+00 4.93D-01 7.73D-01 6.98D-01 CP: 7.86D-01 8.18D-01 7.36D-01 E= -3496.07251810689 Delta-E= -0.000000004937 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07251810689 IErMin= 9 ErrMin= 1.28D-06 ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 6.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.899D-04-0.109D-02-0.136D-02-0.355D-02-0.153D-02 0.215D-01 Coeff-Com: 0.119D+00 0.327D+00 0.539D+00 Coeff: 0.899D-04-0.109D-02-0.136D-02-0.355D-02-0.153D-02 0.215D-01 Coeff: 0.119D+00 0.327D+00 0.539D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=4.76D-08 MaxDP=8.17D-06 DE=-4.94D-09 OVMax= 1.02D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.35D-08 CP: 1.00D+00 1.09D+00 4.94D-01 7.73D-01 6.99D-01 CP: 7.91D-01 8.33D-01 8.30D-01 7.12D-01 E= -3496.07251810815 Delta-E= -0.000000001259 Rises=F Damp=F DIIS: error= 5.25D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07251810815 IErMin=10 ErrMin= 5.25D-07 ErrMax= 5.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-10 BMatP= 1.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.676D-05 0.613D-04-0.424D-03-0.197D-02-0.425D-02-0.113D-01 Coeff-Com: 0.701D-03 0.864D-01 0.317D+00 0.614D+00 Coeff: 0.676D-05 0.613D-04-0.424D-03-0.197D-02-0.425D-02-0.113D-01 Coeff: 0.701D-03 0.864D-01 0.317D+00 0.614D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=1.85D-08 MaxDP=3.14D-06 DE=-1.26D-09 OVMax= 4.72D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.05D-08 CP: 1.00D+00 1.09D+00 4.94D-01 7.73D-01 6.99D-01 CP: 7.92D-01 8.46D-01 8.54D-01 7.98D-01 7.25D-01 E= -3496.07251810765 Delta-E= 0.000000000497 Rises=F Damp=F DIIS: error= 6.56D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.07251810815 IErMin=11 ErrMin= 6.56D-08 ErrMax= 6.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-11 BMatP= 1.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.561D-05 0.153D-03-0.947D-04-0.735D-03-0.221D-02-0.857D-02 Coeff-Com: -0.121D-01 0.128D-01 0.122D+00 0.346D+00 0.542D+00 Coeff: -0.561D-05 0.153D-03-0.947D-04-0.735D-03-0.221D-02-0.857D-02 Coeff: -0.121D-01 0.128D-01 0.122D+00 0.346D+00 0.542D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=6.23D-09 MaxDP=6.28D-07 DE= 4.97D-10 OVMax= 1.19D-06 SCF Done: E(RB3LYP) = -3496.07251811 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0075 KE= 3.470139487335D+03 PE=-2.623508045382D+04 EE= 1.023726919951D+04 Leave Link 502 at Thu Oct 23 04:46:02 2014, MaxMem= 1048576000 cpu: 2383.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 04:46:03 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 Thu Oct 23 04:46:03 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 04:47:23 2014, MaxMem= 1048576000 cpu: 638.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.42944740D+00 1.41368938D-01-1.49462744D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000963592 -0.000990615 0.000426449 2 6 0.000141063 0.000316782 0.001032809 3 6 0.000311556 -0.000567520 -0.000147676 4 6 -0.000549682 0.001012579 0.000434146 5 6 0.000544820 -0.000158775 0.000443734 6 1 0.000087154 0.000249518 -0.000094803 7 1 -0.000210941 -0.000289027 0.000197691 8 1 0.000268325 0.000591121 0.000556173 9 1 -0.000107503 -0.000356178 -0.000214254 10 8 -0.000205978 -0.000188178 0.000029104 11 8 -0.000427437 -0.000245825 0.000356696 12 8 -0.000175674 -0.000451146 0.000142573 13 1 -0.000208879 0.000425096 -0.000139536 14 8 0.000293113 0.000524324 -0.000531982 15 1 0.000085766 -0.000200516 0.000209909 16 6 0.003202920 0.004900805 -0.001695153 17 8 -0.001521114 -0.001862113 0.000385598 18 8 -0.000311667 -0.001666115 0.000193153 19 6 -0.000133246 -0.000495524 -0.000290792 20 1 0.000058837 0.000101117 -0.000262553 21 1 -0.000162045 -0.000159258 -0.000162912 22 1 -0.000229210 -0.000061541 -0.000107964 23 6 -0.001427280 -0.001108218 0.000339721 24 6 -0.000223105 -0.000859506 0.001145066 25 6 -0.000907694 -0.000209944 0.000781694 26 6 0.000228536 -0.000292737 0.000269457 27 6 0.000914169 -0.000660253 -0.000115529 28 1 0.000105660 0.000469455 0.000026180 29 1 0.000080215 -0.000120672 -0.000369909 30 1 -0.000010335 0.000058077 -0.000301577 31 1 -0.000184772 0.000505703 -0.000116880 32 1 0.000976960 -0.000504317 -0.000068881 33 8 -0.000390983 0.000004542 0.000569797 34 8 -0.000744866 0.000549512 -0.000788576 35 8 0.000305639 -0.000297988 0.000350610 36 1 0.000236832 -0.000101233 0.000080725 37 8 -0.000432805 0.000418575 -0.000859825 38 1 0.000081635 0.000260859 0.000165676 39 6 0.003017802 -0.001390751 -0.004676071 40 8 -0.000034637 0.000470133 0.001904436 41 8 -0.001316204 0.000421487 -0.000142573 42 6 -0.001472151 0.001169397 0.000216753 43 6 0.000406821 -0.000491062 0.000199029 44 6 0.000079555 -0.000127055 -0.000328882 45 6 0.000145653 -0.000087614 -0.000407754 46 6 0.000828138 0.000188015 -0.000982681 47 1 0.000391000 -0.000019593 0.000277948 48 1 -0.000112003 0.000475184 0.000071641 49 1 -0.000094344 -0.000394851 -0.000185427 50 1 0.000463390 -0.000345352 0.000644983 51 1 -0.000359151 0.000122420 -0.000195832 52 8 -0.000016164 0.000000268 -0.000323637 53 8 -0.000497040 -0.000639353 -0.000003170 54 8 -0.000053972 -0.000270591 -0.000132510 55 1 0.000319321 0.000187038 0.000108901 56 8 0.000538970 0.000215080 -0.000319868 57 1 -0.000092388 -0.000045313 -0.000052881 58 6 -0.000991148 0.000284379 0.000866712 59 8 0.000029668 0.001757173 -0.001016461 60 8 0.000427050 -0.000543502 -0.000024856 61 6 -0.000050581 -0.000517053 0.000347467 62 1 -0.000575257 -0.000153356 0.000420134 63 1 0.000252937 -0.000903394 0.000200503 64 1 0.000353841 -0.000405581 -0.000040437 65 6 0.000147493 0.000334408 -0.000337758 66 6 0.000014852 -0.000210079 -0.000113289 67 6 0.000029293 0.000182309 -0.000257493 68 6 0.000296141 -0.000706404 0.000638727 69 6 0.000162080 0.000675568 0.000882455 70 1 0.000050523 -0.000126365 -0.000411714 71 1 0.000219086 -0.000035996 0.000138194 72 1 -0.000157804 0.000142349 -0.000190541 73 1 0.000358242 -0.000146398 -0.000134103 74 1 -0.000068431 0.000011493 -0.000000610 75 8 -0.000217342 -0.000122378 -0.000123209 76 8 -0.000209892 0.000464814 0.000267077 77 1 0.000218702 -0.000044783 0.000000300 78 8 0.000101484 -0.000230641 -0.000521430 79 1 0.000006661 -0.000007600 0.000459320 80 8 0.000081253 -0.000119603 0.000094529 81 1 0.000009404 0.000893406 -0.000725122 82 6 0.000094636 -0.001361250 0.001491819 83 8 0.000121208 0.000817716 -0.000070402 84 8 -0.000458965 0.000828220 -0.000548620 85 6 -0.000070446 -0.000054514 -0.000166423 86 1 -0.000004063 0.000036088 0.000014672 87 1 0.000018787 -0.000048728 0.000002937 88 1 -0.000001417 0.000011988 0.000000573 89 6 -0.000337113 0.000391168 0.000075749 90 1 0.000109527 -0.000089035 -0.000007377 91 1 -0.000003129 -0.000030915 0.000091234 92 1 -0.000032974 -0.000023170 -0.000102897 93 19 -0.000461297 0.001071320 0.001259777 ------------------------------------------------------------------- Cartesian Forces: Max 0.004900805 RMS 0.000709137 Leave Link 716 at Thu Oct 23 04:47:23 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 0.006553830 RMS 0.000904854 Search for a local minimum. Step number 22 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .90485D-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= -7.20D-04 DEPred=-1.36D-03 R= 5.28D-01 TightC=F SS= 1.41D+00 RLast= 2.95D-01 DXNew= 6.0000D-01 8.8576D-01 Trust test= 5.28D-01 RLast= 2.95D-01 DXMaxT set to 6.00D-01 ITU= 1 1 1 0 1 0 -1 1 0 -1 0 -1 1 1 0 -1 0 0 0 -1 ITU= 1 0 Eigenvalues --- 0.00242 0.00299 0.00334 0.00370 0.00393 Eigenvalues --- 0.00476 0.00499 0.00550 0.00638 0.00797 Eigenvalues --- 0.00841 0.00855 0.00903 0.00909 0.01173 Eigenvalues --- 0.01204 0.01290 0.01337 0.01367 0.01471 Eigenvalues --- 0.01497 0.01503 0.01510 0.01516 0.01528 Eigenvalues --- 0.01551 0.01580 0.01623 0.01667 0.01686 Eigenvalues --- 0.01703 0.01713 0.01718 0.01726 0.01803 Eigenvalues --- 0.01876 0.02016 0.02082 0.02208 0.02261 Eigenvalues --- 0.02315 0.02553 0.02689 0.02812 0.03097 Eigenvalues --- 0.03161 0.03196 0.03308 0.03663 0.03734 Eigenvalues --- 0.03985 0.04212 0.04250 0.04358 0.04413 Eigenvalues --- 0.04476 0.04559 0.04562 0.04715 0.04800 Eigenvalues --- 0.04824 0.04873 0.04919 0.05016 0.05086 Eigenvalues --- 0.05178 0.05262 0.05288 0.05347 0.05408 Eigenvalues --- 0.05509 0.05680 0.05714 0.05833 0.05914 Eigenvalues --- 0.06095 0.06239 0.06255 0.06469 0.06571 Eigenvalues --- 0.06666 0.06743 0.06800 0.06947 0.06972 Eigenvalues --- 0.07052 0.07084 0.07122 0.07147 0.07206 Eigenvalues --- 0.07698 0.07774 0.07917 0.08052 0.08342 Eigenvalues --- 0.08554 0.09191 0.09503 0.09653 0.10121 Eigenvalues --- 0.10242 0.10290 0.10362 0.10428 0.10488 Eigenvalues --- 0.10781 0.10801 0.10811 0.10904 0.11240 Eigenvalues --- 0.11269 0.11415 0.11707 0.12573 0.13536 Eigenvalues --- 0.14514 0.14650 0.15229 0.15587 0.15747 Eigenvalues --- 0.15843 0.15976 0.15985 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16007 0.16009 Eigenvalues --- 0.16023 0.16047 0.16057 0.16173 0.16185 Eigenvalues --- 0.16442 0.16617 0.17172 0.17482 0.17796 Eigenvalues --- 0.17924 0.18206 0.18679 0.19227 0.19347 Eigenvalues --- 0.19474 0.19813 0.19924 0.20111 0.20137 Eigenvalues --- 0.20535 0.20921 0.21540 0.21789 0.22967 Eigenvalues --- 0.23152 0.23697 0.24117 0.24460 0.24700 Eigenvalues --- 0.24878 0.24904 0.24971 0.24988 0.24999 Eigenvalues --- 0.25028 0.25167 0.25220 0.25551 0.25566 Eigenvalues --- 0.25672 0.25852 0.26120 0.26333 0.26396 Eigenvalues --- 0.26604 0.26679 0.26796 0.27043 0.27599 Eigenvalues --- 0.27998 0.28747 0.29099 0.29482 0.29913 Eigenvalues --- 0.31008 0.31201 0.31338 0.31453 0.31466 Eigenvalues --- 0.31535 0.31605 0.31671 0.31718 0.31757 Eigenvalues --- 0.31829 0.31884 0.31906 0.31926 0.31962 Eigenvalues --- 0.32003 0.32016 0.32106 0.32144 0.33218 Eigenvalues --- 0.33468 0.33718 0.33831 0.34036 0.34152 Eigenvalues --- 0.34177 0.34185 0.34208 0.34226 0.34230 Eigenvalues --- 0.34331 0.34388 0.34447 0.34469 0.39333 Eigenvalues --- 0.39870 0.40177 0.40548 0.40843 0.41000 Eigenvalues --- 0.41233 0.41344 0.41749 0.42392 0.42782 Eigenvalues --- 0.43275 0.43358 0.43439 0.43681 0.43758 Eigenvalues --- 0.44056 0.44992 0.45095 0.45530 0.45660 Eigenvalues --- 0.45743 0.45882 0.45918 0.46099 0.46962 Eigenvalues --- 0.47836 0.52051 0.52580 0.53209 0.53579 Eigenvalues --- 0.54762 0.56212 0.56744 0.57668 0.57686 Eigenvalues --- 0.57744 0.57845 0.58018 0.58143 0.58214 Eigenvalues --- 0.61456 0.80840 0.96196 0.96715 1.00433 Eigenvalues --- 1.37877 1.81572 3.51878 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 RFO step: Lambda=-6.10665101D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 7.20D-04 SmlDif= 1.00D-05 RMS Error= 0.1906107225D-02 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.69781 0.30219 Iteration 1 RMS(Cart)= 0.09712746 RMS(Int)= 0.00158613 Iteration 2 RMS(Cart)= 0.00345489 RMS(Int)= 0.00012194 Iteration 3 RMS(Cart)= 0.00000644 RMS(Int)= 0.00012189 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012189 ITry= 1 IFail=0 DXMaxC= 6.48D-01 DCOld= 1.00D+10 DXMaxT= 6.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53995 -0.00051 -0.00006 -0.00037 -0.00042 2.53953 R2 2.59228 -0.00116 -0.00015 -0.00015 -0.00030 2.59199 R3 2.85903 -0.00075 -0.00019 -0.00146 -0.00165 2.85738 R4 2.87620 0.00019 0.00130 -0.00342 -0.00213 2.87407 R5 2.06573 0.00026 -0.00083 0.00247 0.00164 2.06737 R6 2.71970 -0.00050 0.00082 -0.00209 -0.00127 2.71842 R7 2.63946 0.00022 0.00043 -0.00169 -0.00126 2.63820 R8 2.92547 0.00084 0.00016 -0.00024 -0.00009 2.92538 R9 2.07244 -0.00010 -0.00035 0.00057 0.00022 2.07266 R10 2.70854 -0.00009 0.00010 -0.00002 0.00008 2.70862 R11 2.84557 0.00063 0.00036 -0.00174 -0.00138 2.84420 R12 2.07701 -0.00006 -0.00021 0.00042 0.00020 2.07721 R13 2.69152 -0.00049 0.00028 -0.00105 -0.00077 2.69075 R14 2.04785 0.00045 -0.00021 0.00110 0.00089 2.04874 R15 2.73661 0.00066 0.00008 0.00062 0.00070 2.73731 R16 1.83263 0.00040 0.00035 -0.00031 0.00004 1.83267 R17 1.83321 0.00029 0.00029 -0.00026 0.00003 1.83324 R18 2.53690 -0.00162 -0.00075 0.00196 0.00121 2.53811 R19 2.28679 0.00066 0.00029 -0.00099 -0.00070 2.28609 R20 2.71705 -0.00017 0.00010 0.00043 0.00053 2.71758 R21 2.06114 -0.00006 -0.00007 0.00023 0.00016 2.06130 R22 2.06506 0.00011 -0.00002 -0.00012 -0.00014 2.06492 R23 2.06596 0.00017 -0.00019 0.00092 0.00072 2.06668 R24 2.93776 0.00072 -0.00069 0.00335 0.00265 2.94041 R25 2.06528 -0.00040 -0.00033 -0.00002 -0.00035 2.06493 R26 2.68545 0.00066 0.00001 0.00078 0.00078 2.68623 R27 2.90184 0.00080 -0.00023 0.00262 0.00239 2.90424 R28 2.92244 -0.00026 -0.00042 0.00154 0.00114 2.92358 R29 2.06388 -0.00091 -0.00068 0.00039 -0.00029 2.06359 R30 2.71242 0.00171 0.00103 -0.00413 -0.00310 2.70932 R31 2.62189 -0.00022 0.00050 0.00039 0.00089 2.62278 R32 2.91090 -0.00078 0.00008 -0.00011 -0.00002 2.91089 R33 2.06578 -0.00036 -0.00042 0.00026 -0.00016 2.06562 R34 2.67795 0.00079 0.00008 0.00122 0.00129 2.67924 R35 2.89452 -0.00013 0.00077 -0.00315 -0.00238 2.89214 R36 2.08450 0.00010 -0.00016 0.00039 0.00022 2.08472 R37 2.67480 -0.00059 0.00049 -0.00261 -0.00212 2.67268 R38 2.07088 -0.00015 -0.00030 0.00040 0.00010 2.07097 R39 2.74024 0.00093 0.00124 -0.00236 -0.00112 2.73912 R40 1.83558 0.00012 0.00027 -0.00019 0.00008 1.83566 R41 1.83891 0.00009 0.00043 -0.00075 -0.00032 1.83859 R42 2.51437 -0.00148 -0.00075 0.00077 0.00002 2.51439 R43 2.30427 0.00004 0.00024 -0.00060 -0.00036 2.30392 R44 2.73411 0.00025 0.00034 -0.00049 -0.00016 2.73396 R45 2.90836 0.00313 0.00201 -0.00443 -0.00244 2.90592 R46 2.07591 -0.00002 -0.00038 0.00039 0.00001 2.07592 R47 2.67033 -0.00016 0.00102 -0.00445 -0.00345 2.66689 R48 2.90481 0.00197 0.00128 -0.00511 -0.00384 2.90098 R49 2.88697 0.00053 0.00008 -0.00130 -0.00121 2.88576 R50 2.06802 -0.00002 -0.00039 0.00151 0.00112 2.06914 R51 2.73693 -0.00049 0.00072 -0.00357 -0.00286 2.73407 R52 2.63533 0.00046 -0.00011 0.00043 0.00032 2.63565 R53 2.92377 -0.00008 -0.00023 0.00067 0.00046 2.92423 R54 2.07648 -0.00045 -0.00049 0.00071 0.00021 2.07669 R55 2.68436 0.00005 0.00022 -0.00109 -0.00087 2.68348 R56 2.91048 0.00105 -0.00025 0.00354 0.00330 2.91377 R57 2.06974 -0.00015 -0.00036 0.00062 0.00026 2.07000 R58 2.66171 -0.00006 0.00018 -0.00036 -0.00019 2.66152 R59 2.06555 -0.00084 -0.00125 0.00283 0.00158 2.06713 R60 2.72817 0.00001 0.00008 0.00018 0.00026 2.72844 R61 1.83695 0.00033 0.00037 -0.00051 -0.00014 1.83682 R62 1.83554 0.00004 0.00043 -0.00090 -0.00047 1.83507 R63 2.49657 -0.00003 -0.00073 0.00091 0.00018 2.49675 R64 2.32486 -0.00031 0.00016 -0.00061 -0.00043 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-0.00029 -0.00239 0.00914 0.00676 3.00999 D215 0.97843 -0.00016 -0.00195 0.00846 0.00652 0.98495 D216 -1.02254 -0.00003 -0.00058 -0.00097 -0.00154 -1.02409 D217 -3.11714 0.00003 -0.00047 0.00040 -0.00007 -3.11720 D218 1.06314 -0.00022 -0.00040 -0.00146 -0.00186 1.06129 D219 -2.91927 0.00005 -0.00145 0.00702 0.00557 -2.91370 D220 -0.82043 -0.00011 -0.00181 0.00720 0.00539 -0.81504 D221 1.21526 0.00018 -0.00181 0.00901 0.00719 1.22246 D222 -0.87436 -0.00006 0.00433 -0.01048 -0.00615 -0.88051 D223 1.18954 -0.00013 0.00387 -0.01104 -0.00718 1.18236 D224 -3.05089 -0.00016 0.00267 -0.00978 -0.00712 -3.05801 D225 1.18379 -0.00003 0.00528 -0.01389 -0.00861 1.17519 D226 -3.03549 -0.00010 0.00482 -0.01446 -0.00964 -3.04513 D227 -0.99274 -0.00012 0.00362 -0.01320 -0.00958 -1.00232 D228 -3.04519 0.00005 0.00460 -0.01160 -0.00699 -3.05219 D229 -0.98129 -0.00002 0.00414 -0.01217 -0.00803 -0.98932 D230 1.06147 -0.00005 0.00294 -0.01091 -0.00797 1.05350 D231 -0.85757 -0.00013 0.00254 -0.00907 -0.00653 -0.86409 D232 1.31170 -0.00013 0.00322 -0.00996 -0.00674 1.30496 D233 -2.89795 0.00000 0.00260 -0.00787 -0.00527 -2.90322 D234 -1.17475 -0.00032 -0.00526 0.00361 -0.00164 -1.17639 D235 0.90432 -0.00018 -0.00513 0.00457 -0.00056 0.90377 D236 3.02526 -0.00025 -0.00587 0.00329 -0.00258 3.02268 D237 3.04371 -0.00032 -0.00476 0.00304 -0.00171 3.04200 D238 -1.16040 -0.00018 -0.00463 0.00400 -0.00063 -1.16103 D239 0.96054 -0.00024 -0.00537 0.00272 -0.00265 0.95789 D240 1.01517 -0.00065 -0.00427 -0.00021 -0.00448 1.01069 D241 3.09425 -0.00052 -0.00414 0.00074 -0.00340 3.09084 D242 -1.06800 -0.00058 -0.00488 -0.00054 -0.00542 -1.07342 D243 1.38116 -0.00043 0.00593 -0.02472 -0.01878 1.36237 D244 -0.78718 -0.00029 0.00424 -0.02188 -0.01765 -0.80482 D245 -2.83745 -0.00049 0.00473 -0.02365 -0.01893 -2.85638 D246 3.09870 0.00046 0.00018 0.02102 0.02126 3.11996 D247 0.02569 -0.00036 0.00096 -0.02631 -0.02541 0.00028 D248 -1.05653 0.00000 -0.00005 0.00080 0.00075 -1.05578 D249 1.05346 0.00000 -0.00017 0.00076 0.00059 1.05406 D250 3.13840 0.00002 -0.00012 0.00084 0.00072 3.13912 Item Value Threshold Converged? Maximum Force 0.006554 0.000450 NO RMS Force 0.000905 0.000300 NO Maximum Displacement 0.648026 0.001800 NO RMS Displacement 0.097682 0.001200 NO Predicted change in Energy=-9.513399D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 04:47:24 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.638831 0.405111 1.931586 2 6 0 -4.781765 -0.516889 -0.244964 3 6 0 -6.108127 0.199393 -0.447005 4 6 0 -6.888665 0.123818 0.887723 5 6 0 -5.976252 0.371842 2.058733 6 1 0 -6.687384 -0.320721 -1.219614 7 1 0 -7.668789 0.897745 0.860982 8 1 0 -6.433641 0.490736 3.034457 9 1 0 -4.964978 -1.528145 0.130060 10 8 0 -4.003152 0.192267 0.734945 11 8 0 -3.990018 -0.529410 -1.394749 12 8 0 -5.824275 1.551090 -0.830165 13 1 0 -6.667379 1.982912 -1.038076 14 8 0 -7.580440 -1.116677 0.988058 15 1 0 -7.035375 -1.737366 1.496739 16 6 0 -3.625787 0.508703 3.049321 17 8 0 -3.850123 1.314421 4.100244 18 8 0 -2.644606 -0.198644 3.028652 19 6 0 -4.813121 2.382163 4.125636 20 1 0 -4.387356 3.139888 4.784732 21 1 0 -4.979257 2.803588 3.131248 22 1 0 -5.759491 2.031381 4.546811 23 6 0 -2.541761 -1.509439 -3.060296 24 6 0 -0.901373 -0.695525 -1.500447 25 6 0 -1.395717 -1.542714 -0.304043 26 6 0 -2.532271 -2.472905 -0.768529 27 6 0 -3.424713 -1.796253 -1.811592 28 1 0 -2.589199 -2.378020 -3.721616 29 1 0 -1.791616 -0.876262 0.466627 30 1 0 -2.068353 -3.328797 -1.287423 31 1 0 -4.248044 -2.467706 -2.080482 32 1 0 -1.421343 0.264623 -1.515405 33 8 0 -1.164082 -1.357148 -2.744940 34 8 0 0.471421 -0.509044 -1.416975 35 8 0 -0.391409 -2.297343 0.353256 36 1 0 0.186702 -2.708251 -0.310477 37 8 0 -3.318240 -2.931740 0.314075 38 1 0 -2.702608 -3.186735 1.023005 39 6 0 -3.050700 -0.288562 -3.842833 40 8 0 -3.927540 -0.655420 -4.773936 41 8 0 -2.740152 0.865058 -3.599692 42 6 0 1.398905 1.697203 -1.052549 43 6 0 3.294376 0.185942 -0.671776 44 6 0 3.509933 0.285085 -2.180309 45 6 0 2.182835 0.239688 -2.974861 46 6 0 0.979370 0.659872 -2.107348 47 1 0 1.731614 2.594820 -1.591400 48 1 0 4.128616 -0.566189 -2.496900 49 1 0 2.299593 0.988947 -3.765353 50 1 0 0.190052 1.071307 -2.743165 51 1 0 2.872458 -0.783674 -0.387642 52 8 0 2.420216 1.235579 -0.194954 53 8 0 4.533143 0.379795 -0.060928 54 8 0 4.117479 1.530486 -2.490745 55 1 0 4.888700 1.621764 -1.906216 56 8 0 1.940376 -0.995416 -3.606814 57 1 0 1.429908 -1.541138 -2.986652 58 6 0 0.131051 2.114695 -0.294343 59 8 0 -0.180370 1.730559 0.930843 60 8 0 -0.690225 2.781276 -0.922162 61 6 0 0.528768 0.796782 1.806267 62 1 0 1.539004 1.133725 2.025702 63 1 0 -0.094229 0.782308 2.699948 64 1 0 0.529846 -0.193270 1.343310 65 6 0 5.856803 -1.123697 1.300817 66 6 0 7.448850 0.555380 1.830609 67 6 0 6.384296 1.665646 1.877195 68 6 0 5.000427 1.067885 2.210079 69 6 0 4.697056 -0.122880 1.282607 70 1 0 5.923007 -1.542904 2.318268 71 1 0 6.333092 2.121759 0.883016 72 1 0 5.022847 0.699747 3.242896 73 1 0 3.773738 -0.617953 1.599370 74 1 0 8.388834 0.941843 1.423604 75 8 0 7.087437 -0.500510 0.957035 76 8 0 7.613958 0.111233 3.163508 77 1 0 8.414398 -0.435332 3.209229 78 8 0 6.772715 2.688319 2.766969 79 1 0 7.030168 2.248060 3.594838 80 8 0 3.970923 2.036451 2.157123 81 1 0 3.759898 2.180350 1.217146 82 6 0 5.599196 -2.297859 0.356328 83 8 0 6.723870 -2.904991 -0.021005 84 8 0 4.482259 -2.640684 0.016578 85 6 0 6.561023 -4.042498 -0.892555 86 1 0 5.966078 -4.815891 -0.400715 87 1 0 6.067451 -3.741731 -1.819825 88 1 0 7.570986 -4.398628 -1.091757 89 6 0 -4.508605 0.397292 -5.578448 90 1 0 -3.719351 0.975666 -6.062442 91 1 0 -5.125714 -0.112519 -6.316296 92 1 0 -5.118952 1.053937 -4.953058 93 19 0 -3.235863 2.318708 -1.324517 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0866420 0.0291080 0.0260914 Leave Link 202 at Thu Oct 23 04:47:24 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9034.9293610294 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 04:47:24 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= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 752 769 777 786 791 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 04:47:27 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 04:47:27 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= 0.010482 0.005839 0.009564 Rot= 1.000000 -0.000357 -0.000052 -0.000415 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.85873768293 Leave Link 401 at Thu Oct 23 04:47:46 2014, MaxMem= 1048576000 cpu: 150.9 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.03665000402 DIIS: error= 2.67D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.03665000402 IErMin= 1 ErrMin= 2.67D-03 ErrMax= 2.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-02 BMatP= 1.87D-02 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.67D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.876 Goal= None Shift= 0.000 GapD= 0.876 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.74D-04 MaxDP=1.67D-02 OVMax= 2.29D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.74D-04 CP: 1.00D+00 E= -3496.07095735411 Delta-E= -0.034307350086 Rises=F Damp=F DIIS: error= 4.05D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07095735411 IErMin= 2 ErrMin= 4.05D-04 ErrMax= 4.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-04 BMatP= 1.87D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.05D-03 Coeff-Com: -0.537D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.535D-01 0.105D+01 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=5.11D-05 MaxDP=3.21D-03 DE=-3.43D-02 OVMax= 5.21D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.80D-05 CP: 9.99D-01 1.06D+00 E= -3496.07096251500 Delta-E= -0.000005160893 Rises=F Damp=F DIIS: error= 6.45D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07096251500 IErMin= 2 ErrMin= 4.05D-04 ErrMax= 6.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-04 BMatP= 3.74D-04 IDIUse=3 WtCom= 2.82D-01 WtEn= 7.18D-01 Coeff-Com: -0.461D-01 0.634D+00 0.412D+00 Coeff-En: 0.000D+00 0.496D+00 0.504D+00 Coeff: -0.130D-01 0.535D+00 0.478D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=3.49D-05 MaxDP=3.24D-03 DE=-5.16D-06 OVMax= 5.48D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.70D-05 CP: 1.00D+00 1.08D+00 3.70D-01 E= -3496.07135782815 Delta-E= -0.000395313151 Rises=F Damp=F DIIS: error= 3.96D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07135782815 IErMin= 4 ErrMin= 3.96D-04 ErrMax= 3.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-04 BMatP= 3.74D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.96D-03 Coeff-Com: -0.178D-01 0.203D+00 0.318D+00 0.497D+00 Coeff-En: 0.000D+00 0.000D+00 0.194D+00 0.806D+00 Coeff: -0.177D-01 0.202D+00 0.318D+00 0.498D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=1.68D-03 DE=-3.95D-04 OVMax= 2.56D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.11D-06 CP: 1.00D+00 1.08D+00 5.21D-01 5.97D-01 E= -3496.07144951937 Delta-E= -0.000091691219 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07144951937 IErMin= 5 ErrMin= 1.06D-04 ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-06 BMatP= 1.26D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: -0.609D-02 0.582D-01 0.160D+00 0.328D+00 0.460D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.608D-02 0.582D-01 0.160D+00 0.327D+00 0.461D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=3.26D-06 MaxDP=3.99D-04 DE=-9.17D-05 OVMax= 5.76D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.85D-06 CP: 1.00D+00 1.08D+00 5.29D-01 6.66D-01 6.11D-01 E= -3496.07145619722 Delta-E= -0.000006677852 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07145619722 IErMin= 6 ErrMin= 1.57D-05 ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-07 BMatP= 8.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.671D-03 0.135D-02 0.378D-01 0.989D-01 0.230D+00 0.632D+00 Coeff: -0.671D-03 0.135D-02 0.378D-01 0.989D-01 0.230D+00 0.632D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=9.20D-07 MaxDP=8.40D-05 DE=-6.68D-06 OVMax= 1.15D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.49D-07 CP: 1.00D+00 1.08D+00 5.34D-01 6.78D-01 6.50D-01 CP: 7.08D-01 E= -3496.07145649219 Delta-E= -0.000000294967 Rises=F Damp=F DIIS: error= 8.55D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07145649219 IErMin= 7 ErrMin= 8.55D-06 ErrMax= 8.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-08 BMatP= 4.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.225D-03-0.545D-02 0.631D-02 0.259D-01 0.914D-01 0.377D+00 Coeff-Com: 0.505D+00 Coeff: 0.225D-03-0.545D-02 0.631D-02 0.259D-01 0.914D-01 0.377D+00 Coeff: 0.505D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=3.72D-07 MaxDP=5.02D-05 DE=-2.95D-07 OVMax= 7.59D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.60D-07 CP: 1.00D+00 1.08D+00 5.34D-01 6.80D-01 6.61D-01 CP: 7.67D-01 6.50D-01 E= -3496.07145655258 Delta-E= -0.000000060390 Rises=F Damp=F DIIS: error= 3.35D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07145655258 IErMin= 8 ErrMin= 3.35D-06 ErrMax= 3.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 8.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-03-0.373D-02-0.165D-02 0.178D-02 0.238D-01 0.145D+00 Coeff-Com: 0.316D+00 0.519D+00 Coeff: 0.240D-03-0.373D-02-0.165D-02 0.178D-02 0.238D-01 0.145D+00 Coeff: 0.316D+00 0.519D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.37D-07 MaxDP=1.94D-05 DE=-6.04D-08 OVMax= 2.64D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.89D-08 CP: 1.00D+00 1.08D+00 5.34D-01 6.80D-01 6.65D-01 CP: 7.83D-01 7.08D-01 7.03D-01 E= -3496.07145656232 Delta-E= -0.000000009743 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07145656232 IErMin= 9 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 1.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.972D-04-0.123D-02-0.186D-02-0.292D-02-0.636D-03 0.240D-01 Coeff-Com: 0.101D+00 0.294D+00 0.587D+00 Coeff: 0.972D-04-0.123D-02-0.186D-02-0.292D-02-0.636D-03 0.240D-01 Coeff: 0.101D+00 0.294D+00 0.587D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=5.07D-08 MaxDP=7.07D-06 DE=-9.74D-09 OVMax= 9.54D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.81D-08 CP: 1.00D+00 1.08D+00 5.34D-01 6.81D-01 6.65D-01 CP: 7.87D-01 7.29D-01 7.60D-01 7.60D-01 E= -3496.07145656327 Delta-E= -0.000000000950 Rises=F Damp=F DIIS: error= 3.94D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07145656327 IErMin=10 ErrMin= 3.94D-07 ErrMax= 3.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-10 BMatP= 1.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-04-0.162D-03-0.781D-03-0.180D-02-0.350D-02-0.600D-02 Coeff-Com: 0.136D-01 0.921D-01 0.332D+00 0.574D+00 Coeff: 0.209D-04-0.162D-03-0.781D-03-0.180D-02-0.350D-02-0.600D-02 Coeff: 0.136D-01 0.921D-01 0.332D+00 0.574D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.10D-08 MaxDP=2.23D-06 DE=-9.50D-10 OVMax= 5.49D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.49D-08 CP: 1.00D+00 1.08D+00 5.34D-01 6.81D-01 6.66D-01 CP: 7.88D-01 7.35D-01 7.84D-01 8.18D-01 7.23D-01 E= -3496.07145656351 Delta-E= -0.000000000238 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.07145656351 IErMin=11 ErrMin= 1.55D-07 ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-11 BMatP= 1.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-05 0.896D-04-0.226D-03-0.736D-03-0.225D-02-0.781D-02 Coeff-Com: -0.719D-02 0.143D-01 0.126D+00 0.375D+00 0.503D+00 Coeff: -0.122D-05 0.896D-04-0.226D-03-0.736D-03-0.225D-02-0.781D-02 Coeff: -0.719D-02 0.143D-01 0.126D+00 0.375D+00 0.503D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=8.89D-09 MaxDP=1.18D-06 DE=-2.38D-10 OVMax= 2.08D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.83D-09 CP: 1.00D+00 1.08D+00 5.34D-01 6.81D-01 6.66D-01 CP: 7.88D-01 7.37D-01 7.89D-01 8.41D-01 7.95D-01 CP: 5.87D-01 E= -3496.07145656334 Delta-E= 0.000000000175 Rises=F Damp=F DIIS: error= 3.85D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -3496.07145656351 IErMin=12 ErrMin= 3.85D-08 ErrMax= 3.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-12 BMatP= 4.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-05 0.714D-04-0.341D-04-0.198D-03-0.849D-03-0.367D-02 Coeff-Com: -0.580D-02-0.353D-02 0.295D-01 0.141D+00 0.285D+00 0.559D+00 Coeff: -0.326D-05 0.714D-04-0.341D-04-0.198D-03-0.849D-03-0.367D-02 Coeff: -0.580D-02-0.353D-02 0.295D-01 0.141D+00 0.285D+00 0.559D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.56D-09 MaxDP=3.30D-07 DE= 1.75D-10 OVMax= 6.84D-07 SCF Done: E(RB3LYP) = -3496.07145656 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0075 KE= 3.470146664210D+03 PE=-2.624160148107D+04 EE= 1.024045399927D+04 Leave Link 502 at Thu Oct 23 04:53:11 2014, MaxMem= 1048576000 cpu: 2586.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 04:53:11 2014, MaxMem= 1048576000 cpu: 5.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 04:53:11 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 04:54:32 2014, MaxMem= 1048576000 cpu: 640.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.53312303D+00 9.94403507D-02-1.41471897D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000456955 0.000998531 -0.000720463 2 6 -0.001415949 -0.000605122 0.000641161 3 6 0.000393485 -0.000582961 -0.000147050 4 6 -0.000366391 0.001034147 0.000415794 5 6 0.000418478 0.000125450 0.000371395 6 1 0.000193282 0.000480483 -0.000129565 7 1 -0.000102509 -0.000346353 0.000312918 8 1 0.000322349 0.000031040 -0.000194341 9 1 0.000080310 0.000911885 -0.000399605 10 8 -0.000634684 0.000719618 0.000879928 11 8 -0.000264656 -0.000840664 0.000127357 12 8 -0.001139642 -0.000114904 0.000088418 13 1 -0.000225190 0.000455197 -0.000132193 14 8 -0.000002131 0.000380596 -0.000906243 15 1 0.000075466 -0.000111054 0.000219161 16 6 -0.003178001 -0.002125718 0.003684053 17 8 0.000314121 -0.000603147 -0.001274758 18 8 0.002048412 0.001501587 -0.001655623 19 6 0.000555810 0.000402006 -0.000116269 20 1 0.000001819 0.000084237 -0.000169322 21 1 -0.000113308 -0.000015875 0.000032184 22 1 0.000242086 0.000102833 0.000027410 23 6 0.001766069 -0.001193089 -0.003102375 24 6 -0.000768163 -0.000879337 0.000831784 25 6 -0.000306665 -0.000335348 0.001244167 26 6 0.001657109 0.000081131 -0.001832323 27 6 -0.000146669 0.000624101 -0.000755233 28 1 -0.000621246 -0.000107849 0.000330315 29 1 0.000359144 0.000093758 -0.000639204 30 1 0.000251347 0.000127741 0.000035401 31 1 -0.000018870 0.000723579 -0.000870684 32 1 0.000492014 -0.000377606 0.000557864 33 8 -0.000690501 -0.000768287 0.001469609 34 8 -0.000486727 0.000213038 0.000219986 35 8 0.000197450 -0.000513875 0.000058441 36 1 0.000129054 -0.000058460 -0.000059397 37 8 0.000375362 -0.001011846 0.000215172 38 1 0.000150838 -0.000170451 0.000286190 39 6 -0.006422562 0.000376686 0.004303786 40 8 0.002411290 -0.000507651 -0.000702208 41 8 0.002264472 0.000168787 -0.001606577 42 6 -0.001017825 0.001765277 0.000389139 43 6 -0.000163864 -0.001052586 -0.000400809 44 6 0.000196183 -0.000452739 -0.000477749 45 6 0.000230402 -0.000000325 -0.000357093 46 6 0.001020798 0.000536371 -0.002761564 47 1 0.000444418 -0.000266770 0.000119298 48 1 -0.000162378 0.000464999 0.000199511 49 1 0.000014547 -0.000441973 -0.000092720 50 1 0.000952158 -0.000264941 0.000865096 51 1 0.000010758 0.000475738 0.000049125 52 8 0.000686005 -0.000312723 0.000726149 53 8 -0.000737808 -0.000030241 0.000196980 54 8 0.000043702 0.000177689 -0.000480258 55 1 0.000140661 0.000010820 0.000157168 56 8 0.000691109 0.000240890 -0.000611165 57 1 -0.000134776 -0.000025624 0.000037020 58 6 -0.000439200 -0.002390450 -0.000700168 59 8 -0.000261041 0.002735835 0.000138033 60 8 -0.000350612 0.000611754 0.001719256 61 6 -0.001030901 -0.003041740 -0.001012974 62 1 -0.000299396 0.002887261 -0.000205971 63 1 0.000567782 -0.000556378 0.000259735 64 1 0.001655663 0.001495246 0.001199508 65 6 -0.000183960 -0.001360786 0.001087466 66 6 -0.000279588 0.000314490 -0.000078198 67 6 0.000481298 -0.000268141 0.000029410 68 6 0.000013855 0.000709483 -0.000441375 69 6 0.000261199 0.000451557 0.000432213 70 1 0.000108903 0.000220602 -0.000098215 71 1 0.000161718 0.000138837 0.000168175 72 1 -0.000360049 0.000385728 -0.000253088 73 1 0.000299943 -0.000093970 -0.000060319 74 1 0.000006312 -0.000095634 0.000009389 75 8 0.000179787 -0.000178085 -0.000238563 76 8 -0.000021538 0.000341480 0.000132569 77 1 0.000210536 -0.000107384 0.000057638 78 8 0.000061860 -0.000368171 -0.000543201 79 1 -0.000046026 0.000036403 0.000391449 80 8 -0.001042249 -0.001673222 0.000814436 81 1 -0.000425213 -0.000202580 0.000141999 82 6 0.000221253 0.002844193 -0.003142950 83 8 -0.000216796 -0.000495860 0.001209970 84 8 -0.000120757 -0.001607531 0.001051097 85 6 -0.000006059 0.000013711 -0.000061115 86 1 0.000039169 -0.000049069 -0.000021835 87 1 0.000015829 0.000042836 0.000019739 88 1 -0.000005889 -0.000040616 0.000019122 89 6 -0.000109045 0.000227894 0.000069706 90 1 -0.000036167 0.000005865 -0.000104277 91 1 0.000027875 -0.000040855 0.000009035 92 1 0.000053287 -0.000083097 -0.000038624 93 19 0.000401271 -0.000000300 -0.000456262 ------------------------------------------------------------------- Cartesian Forces: Max 0.006422562 RMS 0.000967867 Leave Link 716 at Thu Oct 23 04:54:32 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007651205 RMS 0.000980492 Search for a local minimum. Step number 23 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .98049D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 DE= 1.06D-03 DEPred=-9.51D-04 R=-1.12D+00 Trust test=-1.12D+00 RLast= 3.84D-01 DXMaxT set to 3.00D-01 ITU= -1 1 1 1 0 1 0 -1 1 0 -1 0 -1 1 1 0 -1 0 0 0 ITU= -1 1 0 Eigenvalues --- 0.00241 0.00297 0.00337 0.00364 0.00457 Eigenvalues --- 0.00481 0.00547 0.00552 0.00646 0.00798 Eigenvalues --- 0.00831 0.00869 0.00892 0.00956 0.01181 Eigenvalues --- 0.01222 0.01294 0.01346 0.01361 0.01482 Eigenvalues --- 0.01496 0.01503 0.01511 0.01527 0.01539 Eigenvalues --- 0.01551 0.01581 0.01635 0.01667 0.01693 Eigenvalues --- 0.01706 0.01715 0.01721 0.01768 0.01867 Eigenvalues --- 0.01910 0.02058 0.02200 0.02261 0.02296 Eigenvalues --- 0.02461 0.02586 0.02806 0.03034 0.03135 Eigenvalues --- 0.03174 0.03243 0.03483 0.03639 0.03885 Eigenvalues --- 0.04111 0.04217 0.04270 0.04345 0.04403 Eigenvalues --- 0.04485 0.04560 0.04564 0.04698 0.04791 Eigenvalues --- 0.04833 0.04876 0.04926 0.05043 0.05122 Eigenvalues --- 0.05179 0.05263 0.05295 0.05355 0.05380 Eigenvalues --- 0.05531 0.05677 0.05715 0.05805 0.05960 Eigenvalues --- 0.06097 0.06238 0.06273 0.06552 0.06593 Eigenvalues --- 0.06614 0.06739 0.06864 0.06974 0.06996 Eigenvalues --- 0.07051 0.07080 0.07118 0.07183 0.07258 Eigenvalues --- 0.07559 0.07740 0.08014 0.08153 0.08372 Eigenvalues --- 0.08424 0.09180 0.09463 0.09647 0.10122 Eigenvalues --- 0.10220 0.10289 0.10364 0.10428 0.10561 Eigenvalues --- 0.10783 0.10791 0.10811 0.11073 0.11274 Eigenvalues --- 0.11385 0.11591 0.11757 0.12587 0.13484 Eigenvalues --- 0.14497 0.14647 0.15226 0.15564 0.15728 Eigenvalues --- 0.15901 0.15975 0.15987 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16007 0.16020 Eigenvalues --- 0.16023 0.16053 0.16155 0.16166 0.16419 Eigenvalues --- 0.16564 0.16671 0.17191 0.17506 0.17701 Eigenvalues --- 0.17954 0.18190 0.18685 0.19201 0.19431 Eigenvalues --- 0.19463 0.19812 0.19923 0.20103 0.20128 Eigenvalues --- 0.20675 0.20805 0.21600 0.22205 0.23054 Eigenvalues --- 0.23282 0.23884 0.24118 0.24678 0.24779 Eigenvalues --- 0.24884 0.24914 0.24973 0.25000 0.25031 Eigenvalues --- 0.25072 0.25171 0.25274 0.25513 0.25654 Eigenvalues --- 0.25667 0.25920 0.26117 0.26356 0.26591 Eigenvalues --- 0.26661 0.26679 0.26779 0.27037 0.27480 Eigenvalues --- 0.27992 0.28783 0.29367 0.29656 0.29903 Eigenvalues --- 0.30398 0.31196 0.31300 0.31407 0.31471 Eigenvalues --- 0.31548 0.31600 0.31655 0.31680 0.31729 Eigenvalues --- 0.31826 0.31885 0.31906 0.31925 0.31962 Eigenvalues --- 0.32006 0.32019 0.32093 0.32131 0.32534 Eigenvalues --- 0.33571 0.33739 0.33825 0.34039 0.34121 Eigenvalues --- 0.34168 0.34177 0.34205 0.34226 0.34230 Eigenvalues --- 0.34252 0.34376 0.34446 0.34469 0.39389 Eigenvalues --- 0.39884 0.40212 0.40649 0.40920 0.40996 Eigenvalues --- 0.41272 0.41355 0.41801 0.42375 0.42840 Eigenvalues --- 0.43272 0.43361 0.43438 0.43610 0.43762 Eigenvalues --- 0.44012 0.44977 0.45163 0.45586 0.45703 Eigenvalues --- 0.45767 0.45872 0.45921 0.46185 0.47069 Eigenvalues --- 0.48327 0.51931 0.52352 0.53091 0.53657 Eigenvalues --- 0.54765 0.56376 0.56841 0.57666 0.57685 Eigenvalues --- 0.57743 0.57841 0.58016 0.58143 0.58218 Eigenvalues --- 0.61433 0.80797 0.96190 0.96702 1.00350 Eigenvalues --- 1.32005 1.81507 3.50915 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 RFO step: Lambda=-1.14890205D-03. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=T DC= 7.20D-04 SmlDif= 1.00D-05 RMS Error= 0.2614846345D-02 NUsed= 3 EDIIS=F DidBck=T Rises=T RFO-DIIS coefs: 0.31020 0.63884 0.05096 Iteration 1 RMS(Cart)= 0.11319491 RMS(Int)= 0.00188698 Iteration 2 RMS(Cart)= 0.00480294 RMS(Int)= 0.00008573 Iteration 3 RMS(Cart)= 0.00001060 RMS(Int)= 0.00008551 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008551 ITry= 1 IFail=0 DXMaxC= 7.79D-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 2.53953 -0.00029 0.00028 -0.00114 -0.00086 2.53867 R2 2.59199 -0.00099 0.00018 -0.00026 -0.00009 2.59190 R3 2.85738 0.00027 0.00111 -0.00082 0.00028 2.85766 R4 2.87407 0.00116 0.00168 -0.00071 0.00098 2.87505 R5 2.06737 -0.00099 -0.00127 0.00176 0.00048 2.06786 R6 2.71842 0.00046 0.00102 -0.00226 -0.00123 2.71719 R7 2.63820 0.00190 0.00094 0.00221 0.00315 2.64135 R8 2.92538 0.00069 0.00009 0.00148 0.00158 2.92696 R9 2.07266 -0.00024 -0.00021 0.00043 0.00022 2.07288 R10 2.70862 0.00006 -0.00004 -0.00016 -0.00020 2.70842 R11 2.84420 0.00104 0.00101 -0.00041 0.00060 2.84479 R12 2.07721 -0.00018 -0.00018 0.00006 -0.00012 2.07709 R13 2.69075 -0.00032 0.00058 -0.00153 -0.00096 2.68980 R14 2.04874 -0.00031 -0.00065 0.00103 0.00038 2.04912 R15 2.73731 0.00287 -0.00047 0.00254 0.00207 2.73938 R16 1.83267 0.00043 0.00003 -0.00017 -0.00014 1.83252 R17 1.83324 0.00023 0.00003 -0.00018 -0.00015 1.83309 R18 2.53811 -0.00135 -0.00096 -0.00076 -0.00173 2.53639 R19 2.28609 0.00081 0.00053 -0.00053 0.00000 2.28609 R20 2.71758 -0.00003 -0.00035 -0.00057 -0.00092 2.71666 R21 2.06130 -0.00004 -0.00012 -0.00005 -0.00017 2.06113 R22 2.06492 -0.00002 0.00010 0.00023 0.00032 2.06524 R23 2.06668 -0.00023 -0.00053 0.00064 0.00011 2.06679 R24 2.94041 -0.00076 -0.00194 0.00296 0.00101 2.94141 R25 2.06493 -0.00009 0.00019 0.00018 0.00037 2.06530 R26 2.68623 0.00107 -0.00054 0.00036 -0.00017 2.68606 R27 2.90424 -0.00027 -0.00169 0.00217 0.00048 2.90471 R28 2.92358 -0.00071 -0.00085 0.00171 0.00086 2.92444 R29 2.06359 -0.00057 0.00008 -0.00063 -0.00055 2.06304 R30 2.70932 0.00064 0.00231 -0.00052 0.00181 2.71113 R31 2.62278 0.00150 -0.00053 -0.00016 -0.00069 2.62209 R32 2.91089 -0.00027 0.00002 0.00122 0.00124 2.91212 R33 2.06562 -0.00052 0.00004 0.00033 0.00037 2.06599 R34 2.67924 0.00054 -0.00088 0.00087 -0.00001 2.67924 R35 2.89214 0.00224 0.00177 -0.00071 0.00106 2.89320 R36 2.08472 -0.00001 -0.00018 0.00047 0.00029 2.08501 R37 2.67268 0.00048 0.00155 -0.00137 0.00018 2.67286 R38 2.07097 -0.00022 -0.00012 0.00020 0.00008 2.07106 R39 2.73912 0.00228 0.00098 0.00099 0.00198 2.74110 R40 1.83566 0.00014 -0.00001 -0.00037 -0.00038 1.83528 R41 1.83859 0.00035 0.00029 -0.00077 -0.00048 1.83811 R42 2.51439 -0.00090 -0.00014 0.00037 0.00023 2.51462 R43 2.30392 0.00042 0.00029 -0.00084 -0.00055 2.30336 R44 2.73396 0.00014 0.00016 -0.00026 -0.00009 2.73386 R45 2.90592 0.00150 0.00202 0.00307 0.00508 2.91100 R46 2.07592 -0.00014 -0.00007 0.00104 0.00096 2.07689 R47 2.66689 0.00014 0.00255 -0.00152 0.00104 2.66793 R48 2.90098 0.00073 0.00286 -0.00029 0.00257 2.90355 R49 2.88576 0.00081 0.00085 0.00095 0.00180 2.88756 R50 2.06914 -0.00041 -0.00084 0.00075 -0.00008 2.06906 R51 2.73407 0.00047 0.00209 -0.00210 0.00002 2.73409 R52 2.63565 -0.00103 -0.00024 0.00093 0.00069 2.63634 R53 2.92423 0.00052 -0.00036 0.00052 0.00015 2.92439 R54 2.07669 -0.00051 -0.00023 -0.00004 -0.00027 2.07643 R55 2.68348 0.00031 0.00064 -0.00003 0.00061 2.68409 R56 2.91377 0.00133 -0.00232 0.00413 0.00180 2.91557 R57 2.07000 -0.00023 -0.00024 0.00027 0.00003 2.07003 R58 2.66152 -0.00002 0.00016 -0.00053 -0.00038 2.66114 R59 2.06713 -0.00129 -0.00130 0.00039 -0.00091 2.06622 R60 2.72844 0.00085 -0.00017 0.00009 -0.00007 2.72836 R61 1.83682 0.00021 0.00016 -0.00030 -0.00014 1.83668 R62 1.83507 0.00011 0.00040 -0.00093 -0.00053 1.83454 R63 2.49675 -0.00083 -0.00025 0.00073 0.00048 2.49723 R64 2.32443 -0.00085 0.00033 -0.00091 -0.00049 2.32394 R65 6.66487 0.00056 0.00237 0.00768 0.00990 6.67476 R66 2.76519 0.00007 -0.00267 0.00258 -0.00008 2.76511 R67 4.94810 -0.00084 0.00294 -0.01816 -0.01506 4.93303 R68 2.05473 0.00058 0.00115 -0.00080 0.00035 2.05508 R69 2.05885 -0.00010 -0.00033 -0.00009 -0.00042 2.05843 R70 2.06537 -0.00186 -0.00453 0.00236 -0.00216 2.06321 R71 2.89503 0.00029 -0.00117 0.00157 0.00040 2.89543 R72 2.08327 -0.00017 -0.00012 0.00008 -0.00004 2.08322 R73 2.68647 0.00017 0.00128 -0.00035 0.00093 2.68741 R74 2.88892 0.00005 0.00023 -0.00070 -0.00047 2.88845 R75 2.90805 -0.00021 0.00041 -0.00035 0.00005 2.90811 R76 2.06886 -0.00003 0.00002 0.00033 0.00035 2.06921 R77 2.67825 0.00051 0.00019 0.00007 0.00026 2.67851 R78 2.67324 0.00012 0.00034 -0.00084 -0.00051 2.67273 R79 2.91730 0.00045 -0.00009 0.00088 0.00080 2.91810 R80 2.06927 -0.00010 0.00003 0.00015 0.00018 2.06946 R81 2.66473 -0.00033 0.00004 -0.00069 -0.00065 2.66408 R82 2.90929 -0.00112 0.00036 -0.00160 -0.00124 2.90805 R83 2.07245 -0.00038 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-0.00051 0.00048 -0.00004 3.13908 Item Value Threshold Converged? Maximum Force 0.007651 0.000450 NO RMS Force 0.000980 0.000300 NO Maximum Displacement 0.779327 0.001800 NO RMS Displacement 0.115209 0.001200 NO Predicted change in Energy=-1.792300D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 04:54:32 2014, MaxMem= 1048576000 cpu: 3.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.531241 0.449564 1.933017 2 6 0 -4.736358 -0.525315 -0.217427 3 6 0 -6.078525 0.171246 -0.384999 4 6 0 -6.811191 0.111370 0.978322 5 6 0 -5.862211 0.404196 2.109656 6 1 0 -6.677471 -0.367898 -1.129193 7 1 0 -7.609511 0.866743 0.963278 8 1 0 -6.284622 0.553107 3.097183 9 1 0 -4.891568 -1.533811 0.177864 10 8 0 -3.933743 0.210254 0.721843 11 8 0 -3.975936 -0.542268 -1.390097 12 8 0 -5.825874 1.519551 -0.800218 13 1 0 -6.679703 1.937006 -0.992784 14 8 0 -7.473159 -1.139652 1.129154 15 1 0 -6.893970 -1.741251 1.622687 16 6 0 -3.479828 0.599757 3.009469 17 8 0 -3.671210 1.445605 4.033876 18 8 0 -2.479547 -0.078988 2.962319 19 6 0 -4.671494 2.477664 4.064972 20 1 0 -4.242262 3.278197 4.668743 21 1 0 -4.904363 2.849310 3.063954 22 1 0 -5.581380 2.110827 4.548413 23 6 0 -2.562962 -1.518157 -3.093112 24 6 0 -0.909280 -0.720374 -1.533573 25 6 0 -1.383004 -1.598213 -0.350405 26 6 0 -2.530513 -2.513406 -0.819891 27 6 0 -3.433909 -1.810429 -1.836604 28 1 0 -2.612885 -2.387720 -3.753282 29 1 0 -1.761698 -0.949833 0.444232 30 1 0 -2.076340 -3.359150 -1.363772 31 1 0 -4.270492 -2.466096 -2.103720 32 1 0 -1.437330 0.235060 -1.521198 33 8 0 -1.183710 -1.360413 -2.787889 34 8 0 0.462301 -0.522740 -1.462893 35 8 0 -0.369612 -2.373607 0.267601 36 1 0 0.191945 -2.771961 -0.417365 37 8 0 -3.304184 -2.994917 0.261847 38 1 0 -2.680475 -3.281845 0.950885 39 6 0 -3.088850 -0.302948 -3.873761 40 8 0 -3.975487 -0.679605 -4.791752 41 8 0 -2.768724 0.852513 -3.654415 42 6 0 1.375694 1.693698 -1.085482 43 6 0 3.246760 0.162600 -0.678709 44 6 0 3.493742 0.277027 -2.182298 45 6 0 2.181335 0.244058 -3.001637 46 6 0 0.965062 0.654209 -2.145571 47 1 0 1.738128 2.579675 -1.625460 48 1 0 4.116538 -0.572283 -2.495592 49 1 0 2.311810 1.001759 -3.781891 50 1 0 0.178685 1.061346 -2.786946 51 1 0 2.809950 -0.806025 -0.414575 52 8 0 2.372817 1.215185 -0.208000 53 8 0 4.473777 0.340531 -0.039140 54 8 0 4.111904 1.523389 -2.468435 55 1 0 4.872840 1.605234 -1.869333 56 8 0 1.949551 -0.981260 -3.655812 57 1 0 1.448251 -1.543857 -3.043745 58 6 0 0.103930 2.149685 -0.353702 59 8 0 -0.194070 1.877563 0.904650 60 8 0 -0.732358 2.746870 -1.029232 61 6 0 0.564470 1.089477 1.876550 62 1 0 1.528308 1.546127 2.089037 63 1 0 -0.081003 1.092614 2.753974 64 1 0 0.679995 0.068757 1.506658 65 6 0 5.817956 -1.173723 1.292985 66 6 0 7.331739 0.541437 1.929366 67 6 0 6.224633 1.608539 1.991286 68 6 0 4.858099 0.944825 2.268035 69 6 0 4.622440 -0.215442 1.284989 70 1 0 5.876849 -1.631118 2.294282 71 1 0 6.179760 2.099396 1.013375 72 1 0 4.870214 0.536779 3.285816 73 1 0 3.709395 -0.754457 1.556894 74 1 0 8.266176 0.978307 1.562010 75 8 0 7.032195 -0.491342 1.005955 76 8 0 7.481559 0.051245 3.247566 77 1 0 8.301939 -0.464710 3.292928 78 8 0 6.552611 2.611453 2.926193 79 1 0 6.798160 2.152674 3.747488 80 8 0 3.789108 1.869730 2.226859 81 1 0 3.607713 2.054709 1.287961 82 6 0 5.631528 -2.316703 0.295408 83 8 0 6.788515 -2.876099 -0.057681 84 8 0 4.539376 -2.689237 -0.090758 85 6 0 6.695898 -3.987777 -0.971800 86 1 0 6.108230 -4.795761 -0.529296 87 1 0 6.228852 -3.671200 -1.907491 88 1 0 7.724037 -4.304727 -1.142178 89 6 0 -4.568408 0.364509 -5.598725 90 1 0 -3.786622 0.943172 -6.094389 91 1 0 -5.189356 -0.154492 -6.326881 92 1 0 -5.176923 1.022674 -4.973015 93 19 0 -3.278972 2.278955 -1.361284 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0856822 0.0296090 0.0263407 Leave Link 202 at Thu Oct 23 04:54:32 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9044.9259800505 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 04:54:32 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= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 747 764 783 783 783 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 04:54:35 2014, MaxMem= 1048576000 cpu: 23.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 04:54:36 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= -0.007060 -0.010535 -0.011160 Rot= 1.000000 0.000135 0.000234 0.000321 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.86038660952 Leave Link 401 at Thu Oct 23 04:54:54 2014, MaxMem= 1048576000 cpu: 151.3 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.03023257547 DIIS: error= 3.87D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.03023257547 IErMin= 1 ErrMin= 3.87D-03 ErrMax= 3.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-02 BMatP= 2.25D-02 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.87D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.879 Goal= None Shift= 0.000 GapD= 0.879 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.95D-04 MaxDP=1.98D-02 OVMax= 3.03D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.95D-04 CP: 1.00D+00 E= -3496.07179897226 Delta-E= -0.041566396792 Rises=F Damp=F DIIS: error= 4.35D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07179897226 IErMin= 2 ErrMin= 4.35D-04 ErrMax= 4.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-04 BMatP= 2.25D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.35D-03 Coeff-Com: -0.470D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.468D-01 0.105D+01 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=6.10D-05 MaxDP=6.21D-03 DE=-4.16D-02 OVMax= 9.66D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.81D-05 CP: 1.00D+00 1.06D+00 E= -3496.07156395977 Delta-E= 0.000235012489 Rises=F Damp=F DIIS: error= 8.01D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07179897226 IErMin= 2 ErrMin= 4.35D-04 ErrMax= 8.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-03 BMatP= 5.38D-04 IDIUse=3 WtCom= 2.61D-01 WtEn= 7.39D-01 Coeff-Com: -0.479D-01 0.661D+00 0.387D+00 Coeff-En: 0.000D+00 0.592D+00 0.408D+00 Coeff: -0.125D-01 0.610D+00 0.403D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=3.97D-05 MaxDP=5.12D-03 DE= 2.35D-04 OVMax= 8.31D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.81D-05 CP: 1.00D+00 1.08D+00 3.95D-01 E= -3496.07239997464 Delta-E= -0.000836014868 Rises=F Damp=F DIIS: error= 3.00D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07239997464 IErMin= 4 ErrMin= 3.00D-04 ErrMax= 3.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.79D-05 BMatP= 5.38D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03 Coeff-Com: -0.191D-01 0.215D+00 0.250D+00 0.553D+00 Coeff-En: 0.000D+00 0.000D+00 0.608D-01 0.939D+00 Coeff: -0.191D-01 0.215D+00 0.250D+00 0.554D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=1.51D-03 DE=-8.36D-04 OVMax= 2.47D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.16D-06 CP: 1.00D+00 1.08D+00 4.78D-01 6.51D-01 E= -3496.07246783317 Delta-E= -0.000067858527 Rises=F Damp=F DIIS: error= 6.43D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07246783317 IErMin= 5 ErrMin= 6.43D-05 ErrMax= 6.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 9.79D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.598D-02 0.544D-01 0.109D+00 0.347D+00 0.496D+00 Coeff: -0.598D-02 0.544D-01 0.109D+00 0.347D+00 0.496D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=3.63D-06 MaxDP=3.95D-04 DE=-6.79D-05 OVMax= 4.34D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.07D-06 CP: 1.00D+00 1.08D+00 4.91D-01 7.28D-01 6.48D-01 E= -3496.07247542339 Delta-E= -0.000007590223 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07247542339 IErMin= 6 ErrMin= 1.30D-05 ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-07 BMatP= 1.03D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.672D-03 0.561D-03 0.235D-01 0.105D+00 0.240D+00 0.632D+00 Coeff: -0.672D-03 0.561D-03 0.235D-01 0.105D+00 0.240D+00 0.632D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=7.45D-05 DE=-7.59D-06 OVMax= 1.15D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.36D-07 CP: 1.00D+00 1.08D+00 4.95D-01 7.41D-01 6.79D-01 CP: 6.96D-01 E= -3496.07247579204 Delta-E= -0.000000368653 Rises=F Damp=F DIIS: error= 4.16D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07247579204 IErMin= 7 ErrMin= 4.16D-06 ErrMax= 4.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-08 BMatP= 5.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D-03-0.642D-02 0.116D-03 0.182D-01 0.765D-01 0.348D+00 Coeff-Com: 0.563D+00 Coeff: 0.322D-03-0.642D-02 0.116D-03 0.182D-01 0.765D-01 0.348D+00 Coeff: 0.563D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=3.97D-07 MaxDP=3.45D-05 DE=-3.69D-07 OVMax= 5.15D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.47D-07 CP: 1.00D+00 1.08D+00 4.94D-01 7.43D-01 6.92D-01 CP: 7.74D-01 6.78D-01 E= -3496.07247585684 Delta-E= -0.000000064800 Rises=F Damp=F DIIS: error= 2.27D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07247585684 IErMin= 8 ErrMin= 2.27D-06 ErrMax= 2.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 8.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-03-0.393D-02-0.220D-02 0.876D-03 0.234D-01 0.148D+00 Coeff-Com: 0.330D+00 0.503D+00 Coeff: 0.255D-03-0.393D-02-0.220D-02 0.876D-03 0.234D-01 0.148D+00 Coeff: 0.330D+00 0.503D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=1.64D-05 DE=-6.48D-08 OVMax= 3.19D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.03D-07 CP: 1.00D+00 1.08D+00 4.94D-01 7.44D-01 6.95D-01 CP: 7.83D-01 7.27D-01 7.05D-01 E= -3496.07247586448 Delta-E= -0.000000007634 Rises=F Damp=F DIIS: error= 9.41D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07247586448 IErMin= 9 ErrMin= 9.41D-07 ErrMax= 9.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.933D-04-0.115D-02-0.139D-02-0.311D-02-0.406D-03 0.236D-01 Coeff-Com: 0.943D-01 0.320D+00 0.568D+00 Coeff: 0.933D-04-0.115D-02-0.139D-02-0.311D-02-0.406D-03 0.236D-01 Coeff: 0.943D-01 0.320D+00 0.568D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=5.55D-08 MaxDP=6.36D-06 DE=-7.63D-09 OVMax= 8.70D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.87D-08 CP: 1.00D+00 1.08D+00 4.94D-01 7.44D-01 6.96D-01 CP: 7.87D-01 7.44D-01 7.85D-01 7.14D-01 E= -3496.07247586648 Delta-E= -0.000000002005 Rises=F Damp=F DIIS: error= 4.02D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07247586648 IErMin=10 ErrMin= 4.02D-07 ErrMax= 4.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-10 BMatP= 1.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-04-0.846D-04-0.440D-03-0.176D-02-0.320D-02-0.630D-02 Coeff-Com: 0.730D-02 0.107D+00 0.310D+00 0.587D+00 Coeff: 0.159D-04-0.846D-04-0.440D-03-0.176D-02-0.320D-02-0.630D-02 Coeff: 0.730D-02 0.107D+00 0.310D+00 0.587D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.94D-08 MaxDP=2.28D-06 DE=-2.00D-09 OVMax= 3.07D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.33D-08 CP: 1.00D+00 1.08D+00 4.94D-01 7.44D-01 6.96D-01 CP: 7.87D-01 7.48D-01 8.10D-01 7.80D-01 7.48D-01 E= -3496.07247586650 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 2.06D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.07247586650 IErMin=11 ErrMin= 2.06D-07 ErrMax= 2.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-11 BMatP= 1.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-05 0.103D-03-0.850D-04-0.660D-03-0.190D-02-0.685D-02 Coeff-Com: -0.800D-02 0.228D-01 0.114D+00 0.357D+00 0.524D+00 Coeff: -0.246D-05 0.103D-03-0.850D-04-0.660D-03-0.190D-02-0.685D-02 Coeff: -0.800D-02 0.228D-01 0.114D+00 0.357D+00 0.524D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=7.45D-09 MaxDP=1.28D-06 DE=-2.18D-11 OVMax= 1.77D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.84D-09 CP: 1.00D+00 1.08D+00 4.94D-01 7.44D-01 6.96D-01 CP: 7.88D-01 7.49D-01 8.16D-01 7.96D-01 7.98D-01 CP: 6.53D-01 E= -3496.07247586652 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 7.03D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.07247586652 IErMin=12 ErrMin= 7.03D-08 ErrMax= 7.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-12 BMatP= 3.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-05 0.704D-04 0.375D-05-0.167D-03-0.704D-03-0.315D-02 Coeff-Com: -0.563D-02-0.580D-03 0.256D-01 0.133D+00 0.306D+00 0.545D+00 Coeff: -0.336D-05 0.704D-04 0.375D-05-0.167D-03-0.704D-03-0.315D-02 Coeff: -0.563D-02-0.580D-03 0.256D-01 0.133D+00 0.306D+00 0.545D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=2.75D-09 MaxDP=4.95D-07 DE=-1.46D-11 OVMax= 7.09D-07 SCF Done: E(RB3LYP) = -3496.07247587 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0075 KE= 3.470143096197D+03 PE=-2.626180224802D+04 EE= 1.025066069591D+04 Leave Link 502 at Thu Oct 23 05:00:21 2014, MaxMem= 1048576000 cpu: 2601.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 05:00:22 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 Thu Oct 23 05:00:22 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 Thu Oct 23 05:01:42 2014, MaxMem= 1048576000 cpu: 638.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.47930225D+00 1.80005262D-01-1.28288049D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000581030 -0.000202208 0.000167218 2 6 -0.000734687 -0.001057738 0.000195965 3 6 0.000090225 -0.000499297 -0.000222011 4 6 -0.000461169 0.000872725 0.000002464 5 6 -0.000163418 0.000165669 -0.000140722 6 1 0.000186958 0.000354369 0.000121287 7 1 0.000217665 -0.000150224 0.000138258 8 1 0.000174600 -0.000489911 -0.000534574 9 1 0.000189742 0.001028428 -0.000515434 10 8 -0.000669792 0.000779648 0.001603648 11 8 -0.001056623 -0.000977385 -0.000737157 12 8 -0.001303407 -0.000071813 0.000169692 13 1 -0.000339784 0.000294681 -0.000076235 14 8 -0.000156089 0.000054324 -0.000661168 15 1 0.000086121 -0.000231539 0.000276382 16 6 -0.001424786 0.000272591 0.001023268 17 8 -0.000149909 -0.001007291 -0.000488153 18 8 0.001163047 0.000588232 -0.000563828 19 6 0.000388468 0.000901571 0.000138847 20 1 -0.000048898 0.000045898 -0.000016627 21 1 0.000084127 -0.000012465 0.000292668 22 1 0.000295014 0.000274371 0.000179892 23 6 0.000957763 -0.000785034 -0.001731929 24 6 -0.000894361 -0.000168521 0.000530987 25 6 0.000869061 -0.000264342 0.001633090 26 6 0.001440448 0.000431318 -0.002435368 27 6 0.000205094 0.000184260 -0.000384615 28 1 -0.000746786 -0.000115610 0.000415234 29 1 0.000540057 0.000203031 -0.000433597 30 1 0.000126946 0.000231575 0.000147804 31 1 0.000175355 0.000624349 -0.000806821 32 1 0.000276920 -0.000191766 0.000525230 33 8 -0.000743690 -0.000513390 0.000546877 34 8 0.000440572 0.000268271 0.000645876 35 8 0.000130951 0.000267973 0.000521500 36 1 -0.000038103 0.000035320 -0.000261637 37 8 -0.000146039 -0.000851632 0.000600136 38 1 0.000544778 -0.000379314 0.000229151 39 6 -0.003789417 0.000571998 0.002627624 40 8 0.001486549 -0.000753687 -0.000327770 41 8 0.001324248 0.000014826 -0.000244826 42 6 -0.001309919 0.001314724 -0.000213726 43 6 0.001053381 -0.000827441 -0.000408992 44 6 0.000111834 -0.000352716 -0.000586879 45 6 -0.000106475 0.000149684 -0.000098705 46 6 0.000075794 0.000289100 -0.002068761 47 1 0.000431217 -0.000180313 0.000045317 48 1 -0.000234469 0.000316555 0.000403172 49 1 -0.000077129 -0.000228281 0.000196874 50 1 0.000789217 -0.000163740 0.000900091 51 1 0.000041393 0.000314034 0.000075291 52 8 0.000140693 -0.000293617 0.000614281 53 8 -0.000650915 -0.000893907 0.000072957 54 8 -0.000087755 0.000089747 -0.000251461 55 1 0.000268733 0.000020571 0.000202162 56 8 0.000567361 0.000208128 -0.000434768 57 1 -0.000452290 -0.000155355 0.000286759 58 6 -0.000951693 -0.003299194 0.000746380 59 8 -0.000557361 0.002186151 -0.000870074 60 8 -0.000009049 0.001133228 0.000868714 61 6 -0.001034128 -0.001533212 -0.000928792 62 1 -0.000129252 -0.000580122 0.000137235 63 1 0.000038434 -0.000519302 -0.000149239 64 1 0.000587513 0.000939065 0.000079628 65 6 -0.000169788 -0.000340936 0.000423316 66 6 -0.000024921 0.000077184 -0.000251807 67 6 0.000100453 -0.000220612 -0.000057937 68 6 0.000301710 0.000057588 0.000236859 69 6 0.000223453 0.000326873 0.000552823 70 1 -0.000095782 0.000185929 -0.000201809 71 1 -0.000015285 0.000075882 0.000270271 72 1 -0.000152157 0.000345463 -0.000266338 73 1 0.000332751 -0.000280443 -0.000210054 74 1 -0.000158084 -0.000029548 0.000022908 75 8 0.000082382 -0.000166068 -0.000143625 76 8 -0.000157110 0.000401284 0.000261350 77 1 0.000282803 -0.000205093 0.000076164 78 8 -0.000002591 -0.000090715 -0.000362678 79 1 0.000080029 -0.000102846 0.000350698 80 8 0.000898548 0.000666126 0.000726162 81 1 -0.000057547 0.000218443 -0.000525205 82 6 -0.000584118 0.001002491 -0.001843609 83 8 0.000072705 -0.000063145 0.000686719 84 8 0.000079819 -0.000284331 0.000673977 85 6 0.000040801 0.000053115 0.000033125 86 1 0.000009025 -0.000016750 -0.000027719 87 1 -0.000007456 0.000030172 0.000031907 88 1 -0.000026322 -0.000095368 -0.000056446 89 6 -0.000044994 0.000055947 0.000050918 90 1 -0.000021036 -0.000003307 -0.000036882 91 1 -0.000035379 0.000038466 -0.000026797 92 1 0.000088698 -0.000056711 -0.000069431 93 19 0.001345478 0.000744863 -0.001084954 ------------------------------------------------------------------- Cartesian Forces: Max 0.003789417 RMS 0.000677999 Leave Link 716 at Thu Oct 23 05:01:42 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013322663 RMS 0.001090417 Search for a local minimum. Step number 24 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10904D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 23 24 22 DE= 4.22D-05 DEPred=-1.79D-03 R=-2.36D-02 Trust test=-2.36D-02 RLast= 3.17D-01 DXMaxT set to 1.50D-01 ITU= -1 -1 1 1 1 0 1 0 -1 1 0 -1 0 -1 1 1 0 -1 0 0 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51480. Iteration 1 RMS(Cart)= 0.03285130 RMS(Int)= 0.00019771 Iteration 2 RMS(Cart)= 0.00053237 RMS(Int)= 0.00002102 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002102 ITry= 1 IFail=0 DXMaxC= 1.64D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53867 0.00030 0.00066 0.00000 0.00065 2.53933 R2 2.59190 -0.00041 0.00020 0.00000 0.00019 2.59209 R3 2.85766 0.00073 0.00070 0.00000 0.00070 2.85836 R4 2.87505 0.00137 0.00059 0.00000 0.00059 2.87564 R5 2.06786 -0.00116 -0.00109 0.00000 -0.00109 2.06676 R6 2.71719 0.00135 0.00129 0.00000 0.00130 2.71849 R7 2.64135 0.00203 -0.00097 0.00000 -0.00097 2.64038 R8 2.92696 0.00006 -0.00077 0.00000 -0.00076 2.92620 R9 2.07288 -0.00036 -0.00023 0.00000 -0.00023 2.07266 R10 2.70842 -0.00011 0.00006 0.00000 0.00006 2.70849 R11 2.84479 0.00059 0.00040 0.00000 0.00040 2.84519 R12 2.07709 -0.00026 -0.00004 0.00000 -0.00004 2.07705 R13 2.68980 0.00015 0.00089 0.00000 0.00089 2.69068 R14 2.04912 -0.00062 -0.00065 0.00000 -0.00065 2.04847 R15 2.73938 0.00204 -0.00142 0.00000 -0.00142 2.73796 R16 1.83252 0.00044 0.00005 0.00000 0.00005 1.83258 R17 1.83309 0.00034 0.00006 0.00000 0.00006 1.83315 R18 2.53639 0.00012 0.00026 0.00000 0.00026 2.53665 R19 2.28609 0.00066 0.00036 0.00000 0.00036 2.28645 R20 2.71666 0.00037 0.00020 0.00000 0.00020 2.71686 R21 2.06113 0.00000 0.00001 0.00000 0.00001 2.06114 R22 2.06524 -0.00029 -0.00009 0.00000 -0.00009 2.06515 R23 2.06679 -0.00026 -0.00043 0.00000 -0.00043 2.06636 R24 2.94141 -0.00067 -0.00188 0.00000 -0.00188 2.93953 R25 2.06530 -0.00013 -0.00001 0.00000 -0.00001 2.06529 R26 2.68606 0.00081 -0.00031 0.00000 -0.00031 2.68575 R27 2.90471 -0.00074 -0.00148 0.00000 -0.00148 2.90324 R28 2.92444 -0.00060 -0.00103 0.00000 -0.00103 2.92341 R29 2.06304 -0.00029 0.00043 0.00000 0.00043 2.06347 R30 2.71113 -0.00001 0.00066 0.00000 0.00066 2.71179 R31 2.62209 0.00133 -0.00010 0.00000 -0.00010 2.62199 R32 2.91212 0.00095 -0.00063 0.00000 -0.00063 2.91150 R33 2.06599 -0.00038 -0.00011 0.00000 -0.00011 2.06589 R34 2.67924 0.00001 -0.00066 0.00000 -0.00066 2.67857 R35 2.89320 0.00195 0.00068 0.00000 0.00068 2.89388 R36 2.08501 -0.00020 -0.00027 0.00000 -0.00027 2.08475 R37 2.67286 0.00083 0.00100 0.00000 0.00100 2.67386 R38 2.07106 -0.00031 -0.00009 0.00000 -0.00009 2.07097 R39 2.74110 0.00145 -0.00044 0.00000 -0.00044 2.74066 R40 1.83528 0.00015 0.00015 0.00000 0.00015 1.83544 R41 1.83811 0.00062 0.00041 0.00000 0.00041 1.83852 R42 2.51462 -0.00050 -0.00013 0.00000 -0.00013 2.51449 R43 2.30336 0.00032 0.00047 0.00000 0.00047 2.30383 R44 2.73386 0.00009 0.00013 0.00000 0.00013 2.73399 R45 2.91100 -0.00051 -0.00136 0.00000 -0.00136 2.90964 R46 2.07689 -0.00003 -0.00050 0.00000 -0.00050 2.07638 R47 2.66793 0.00123 0.00124 0.00000 0.00124 2.66917 R48 2.90355 -0.00026 0.00065 0.00000 0.00065 2.90420 R49 2.88756 0.00065 -0.00030 0.00000 -0.00030 2.88726 R50 2.06906 -0.00028 -0.00053 0.00000 -0.00053 2.06853 R51 2.73409 0.00074 0.00146 0.00000 0.00147 2.73555 R52 2.63634 0.00064 -0.00052 0.00000 -0.00052 2.63582 R53 2.92439 0.00017 -0.00032 0.00000 -0.00032 2.92407 R54 2.07643 -0.00049 0.00003 0.00000 0.00003 2.07645 R55 2.68409 0.00019 0.00014 0.00000 0.00014 2.68423 R56 2.91557 -0.00017 -0.00262 0.00000 -0.00263 2.91294 R57 2.07003 -0.00031 -0.00015 0.00000 -0.00015 2.06988 R58 2.66114 0.00000 0.00029 0.00000 0.00029 2.66143 R59 2.06622 -0.00116 -0.00034 0.00000 -0.00034 2.06587 R60 2.72836 -0.00011 -0.00010 0.00000 -0.00010 2.72827 R61 1.83668 0.00034 0.00014 0.00000 0.00014 1.83682 R62 1.83454 0.00050 0.00051 0.00000 0.00051 1.83505 R63 2.49723 -0.00150 -0.00034 0.00000 -0.00034 2.49689 R64 2.32394 -0.00063 0.00047 0.00000 0.00043 2.32437 R65 6.67476 0.00010 -0.00386 0.00000 -0.00379 6.67097 R66 2.76511 0.00007 -0.00193 0.00000 -0.00193 2.76318 R67 4.93303 -0.00109 0.00949 0.00000 0.00942 4.94245 R68 2.05508 -0.00033 0.00065 0.00000 0.00065 2.05574 R69 2.05843 -0.00014 0.00001 0.00000 0.00001 2.05844 R70 2.06321 -0.00084 -0.00207 0.00000 -0.00207 2.06114 R71 2.89543 -0.00065 -0.00093 0.00000 -0.00093 2.89451 R72 2.08322 -0.00027 -0.00003 0.00000 -0.00003 2.08320 R73 2.68741 -0.00006 0.00045 0.00000 0.00045 2.68785 R74 2.88845 -0.00008 0.00046 0.00000 0.00046 2.88891 R75 2.90811 -0.00023 0.00032 0.00000 0.00032 2.90843 R76 2.06921 -0.00016 -0.00014 0.00000 -0.00014 2.06907 R77 2.67851 -0.00008 0.00000 0.00000 0.00000 2.67851 R78 2.67273 0.00026 0.00046 0.00000 0.00046 2.67320 R79 2.91810 0.00006 -0.00048 0.00000 -0.00048 2.91761 R80 2.06946 -0.00021 -0.00004 0.00000 -0.00004 2.06941 R81 2.66408 -0.00013 0.00035 0.00000 0.00035 2.66444 R82 2.90805 0.00144 0.00078 0.00000 0.00078 2.90883 R83 2.07227 -0.00038 -0.00003 0.00000 -0.00003 2.07224 R84 2.67240 -0.00007 -0.00009 0.00000 -0.00009 2.67231 R85 2.06847 -0.00019 0.00015 0.00000 0.00015 2.06862 R86 1.83342 0.00035 0.00016 0.00000 0.00016 1.83357 R87 1.83731 0.00037 0.00005 0.00000 0.00005 1.83736 R88 1.84057 0.00056 -0.00010 0.00000 -0.00010 1.84047 R89 2.51853 -0.00006 0.00032 0.00000 0.00032 2.51885 R90 2.29949 -0.00020 -0.00027 0.00000 -0.00027 2.29923 R91 2.72541 0.00004 -0.00022 0.00000 -0.00022 2.72519 R92 2.06491 -0.00001 0.00004 0.00000 0.00004 2.06495 R93 2.06480 -0.00001 0.00003 0.00000 0.00003 2.06483 R94 2.05846 0.00001 0.00002 0.00000 0.00002 2.05849 R95 2.06294 0.00000 -0.00003 0.00000 -0.00003 2.06292 R96 2.05724 0.00002 0.00003 0.00000 0.00003 2.05728 R97 2.06576 -0.00012 -0.00015 0.00000 -0.00015 2.06561 A1 2.14339 -0.00074 -0.00369 0.00000 -0.00366 2.13973 A2 2.21255 0.00200 0.00419 0.00000 0.00418 2.21673 A3 1.92095 -0.00129 -0.00081 0.00000 -0.00083 1.92012 A4 1.91411 -0.00055 0.00040 0.00000 0.00039 1.91451 A5 1.90728 -0.00074 -0.00150 0.00000 -0.00147 1.90581 A6 1.97478 0.00111 -0.00156 0.00000 -0.00156 1.97322 A7 1.89091 0.00052 -0.00179 0.00000 -0.00179 1.88912 A8 1.94879 -0.00057 -0.00014 0.00000 -0.00014 1.94865 A9 1.82407 0.00024 0.00465 0.00000 0.00463 1.82869 A10 1.87827 -0.00025 -0.00051 0.00000 -0.00048 1.87779 A11 1.90857 -0.00028 0.00063 0.00000 0.00062 1.90919 A12 1.88295 0.00147 0.00096 0.00000 0.00095 1.88389 A13 1.89639 0.00038 -0.00134 0.00000 -0.00136 1.89504 A14 1.95493 -0.00099 0.00048 0.00000 0.00048 1.95541 A15 1.94130 -0.00033 -0.00020 0.00000 -0.00019 1.94111 A16 1.93454 0.00031 0.00252 0.00000 0.00255 1.93709 A17 1.88068 -0.00003 -0.00135 0.00000 -0.00136 1.87932 A18 1.92542 -0.00042 -0.00007 0.00000 -0.00007 1.92535 A19 1.91183 -0.00015 -0.00124 0.00000 -0.00125 1.91058 A20 1.96546 0.00022 -0.00098 0.00000 -0.00099 1.96447 A21 1.84179 0.00006 0.00096 0.00000 0.00096 1.84275 A22 2.13211 0.00025 0.00203 0.00000 0.00207 2.13418 A23 2.09561 -0.00003 0.00160 0.00000 0.00160 2.09721 A24 2.05506 -0.00023 -0.00392 0.00000 -0.00392 2.05114 A25 2.00748 0.00117 -0.00316 0.00000 -0.00310 2.00438 A26 2.06286 0.00240 0.00098 0.00000 0.00098 2.06384 A27 1.88314 0.00020 -0.00168 0.00000 -0.00168 1.88146 A28 1.89792 0.00017 -0.00006 0.00000 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1.16401 D149 -0.97794 -0.00045 0.00614 0.00000 0.00614 -0.97181 D150 0.56549 -0.00121 -0.01072 0.00000 -0.01072 0.55478 D151 -1.58919 -0.00125 -0.01226 0.00000 -0.01226 -1.60145 D152 2.60706 -0.00209 -0.00962 0.00000 -0.00962 2.59744 D153 -2.73231 -0.00107 0.00818 0.00000 0.00819 -2.72413 D154 -0.60195 -0.00161 0.00805 0.00000 0.00805 -0.59391 D155 1.46498 -0.00185 0.00582 0.00000 0.00581 1.47079 D156 0.38900 0.00041 -0.00008 0.00000 -0.00007 0.38893 D157 2.42411 0.00032 -0.00110 0.00000 -0.00110 2.42301 D158 -1.82293 0.00029 0.00084 0.00000 0.00084 -1.82210 D159 2.47722 0.00008 -0.00139 0.00000 -0.00139 2.47583 D160 -1.77086 -0.00001 -0.00241 0.00000 -0.00241 -1.77327 D161 0.26528 -0.00003 -0.00047 0.00000 -0.00047 0.26481 D162 -1.70329 0.00012 -0.00003 0.00000 -0.00003 -1.70332 D163 0.33182 0.00004 -0.00106 0.00000 -0.00106 0.33076 D164 2.36796 0.00001 0.00088 0.00000 0.00088 2.36884 D165 0.88548 -0.00016 -0.00436 0.00000 -0.00436 0.88112 D166 3.01088 0.00003 -0.00305 0.00000 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0.01589 3.05753 D185 2.59887 -0.00238 0.00271 0.00000 0.00271 2.60158 D186 1.10260 0.00029 -0.01294 0.00000 -0.01294 1.08966 D187 -3.09260 0.00085 -0.01359 0.00000 -0.01359 -3.10619 D188 -1.05446 0.00090 -0.01049 0.00000 -0.01049 -1.06495 D189 -3.08408 0.00028 -0.00166 0.00000 -0.00166 -3.08574 D190 1.12807 0.00021 -0.00209 0.00000 -0.00209 1.12598 D191 -0.99146 -0.00035 -0.00263 0.00000 -0.00263 -0.99408 D192 1.09779 0.00007 -0.00133 0.00000 -0.00133 1.09646 D193 -0.97324 0.00000 -0.00176 0.00000 -0.00176 -0.97501 D194 -3.09277 -0.00056 -0.00230 0.00000 -0.00230 -3.09507 D195 -1.04171 0.00027 -0.00160 0.00000 -0.00160 -1.04331 D196 -3.11274 0.00020 -0.00203 0.00000 -0.00203 -3.11478 D197 1.05092 -0.00036 -0.00257 0.00000 -0.00257 1.04835 D198 1.03906 0.00025 0.00218 0.00000 0.00218 1.04125 D199 -1.04296 -0.00003 0.00290 0.00000 0.00290 -1.04005 D200 -3.08155 -0.00038 0.00270 0.00000 0.00270 -3.07885 D201 2.76120 0.00036 0.00552 0.00000 0.00552 2.76672 D202 -0.41802 -0.00025 -0.00985 0.00000 -0.00985 -0.42787 D203 -1.46896 0.00020 0.00540 0.00000 0.00540 -1.46355 D204 1.63502 -0.00041 -0.00997 0.00000 -0.00997 1.62504 D205 0.60119 0.00032 0.00581 0.00000 0.00581 0.60701 D206 -2.57802 -0.00029 -0.00956 0.00000 -0.00956 -2.58758 D207 2.96824 0.00002 -0.00376 0.00000 -0.00376 2.96448 D208 0.90612 -0.00006 -0.00426 0.00000 -0.00426 0.90186 D209 -1.11774 0.00002 -0.00474 0.00000 -0.00474 -1.12248 D210 0.93623 0.00004 -0.00462 0.00000 -0.00462 0.93161 D211 -1.12589 -0.00004 -0.00512 0.00000 -0.00512 -1.13101 D212 3.13344 0.00004 -0.00561 0.00000 -0.00561 3.12783 D213 -1.20920 -0.00013 -0.00394 0.00000 -0.00394 -1.21314 D214 3.01186 -0.00020 -0.00444 0.00000 -0.00444 3.00742 D215 0.98800 -0.00013 -0.00493 0.00000 -0.00493 0.98308 D216 -1.02445 0.00013 0.00098 0.00000 0.00098 -1.02347 D217 -3.11750 0.00009 0.00019 0.00000 0.00019 -3.11731 D218 1.06138 -0.00002 0.00091 0.00000 0.00091 1.06229 D219 -2.91153 0.00002 -0.00398 0.00000 -0.00398 -2.91551 D220 -0.81257 -0.00008 -0.00405 0.00000 -0.00405 -0.81661 D221 1.22459 0.00004 -0.00480 0.00000 -0.00480 1.21979 D222 -0.88503 0.00014 0.00549 0.00000 0.00549 -0.87954 D223 1.18118 -0.00006 0.00430 0.00000 0.00430 1.18549 D224 -3.05746 -0.00055 0.00339 0.00000 0.00338 -3.05408 D225 1.16927 0.00034 0.00748 0.00000 0.00748 1.17674 D226 -3.04771 0.00014 0.00629 0.00000 0.00629 -3.04142 D227 -1.00317 -0.00035 0.00537 0.00000 0.00537 -0.99780 D228 -3.05755 0.00031 0.00636 0.00000 0.00636 -3.05119 D229 -0.99134 0.00012 0.00517 0.00000 0.00517 -0.98616 D230 1.05320 -0.00038 0.00425 0.00000 0.00425 1.05746 D231 -0.87569 -0.00006 0.00933 0.00000 0.00933 -0.86636 D232 1.29288 0.00005 0.00969 0.00000 0.00969 1.30257 D233 -2.91350 -0.00004 0.00800 0.00000 0.00801 -2.90549 D234 -1.17219 0.00009 -0.00132 0.00000 -0.00132 -1.17351 D235 0.90825 -0.00031 -0.00202 0.00000 -0.00202 0.90623 D236 3.02856 -0.00046 -0.00170 0.00000 -0.00170 3.02686 D237 3.04318 0.00020 0.00027 0.00000 0.00027 3.04346 D238 -1.15955 -0.00020 -0.00044 0.00000 -0.00044 -1.15999 D239 0.96075 -0.00035 -0.00011 0.00000 -0.00011 0.96064 D240 1.01494 -0.00029 0.00012 0.00000 0.00012 1.01506 D241 3.09539 -0.00069 -0.00059 0.00000 -0.00059 3.09480 D242 -1.06749 -0.00084 -0.00026 0.00000 -0.00026 -1.06775 D243 1.34041 0.00007 0.02097 0.00000 0.02098 1.36139 D244 -0.82396 0.00008 0.01894 0.00000 0.01893 -0.80502 D245 -2.87485 -0.00035 0.01926 0.00000 0.01926 -2.85560 D246 3.11444 -0.00024 -0.00810 0.00000 -0.00810 3.10633 D247 0.01111 0.00039 0.00750 0.00000 0.00751 0.01862 D248 -1.05619 0.00004 -0.00018 0.00000 -0.00018 -1.05636 D249 1.05422 -0.00003 -0.00039 0.00000 -0.00039 1.05383 D250 3.13908 -0.00001 -0.00035 0.00000 -0.00035 3.13873 Item Value Threshold Converged? Maximum Force 0.013323 0.000450 NO RMS Force 0.001090 0.000300 NO Maximum Displacement 0.163842 0.001800 NO RMS Displacement 0.032879 0.001200 NO Predicted change in Energy=-3.542800D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 05:01:42 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.579365 0.448182 1.946470 2 6 0 -4.754564 -0.515820 -0.209677 3 6 0 -6.092785 0.182964 -0.400737 4 6 0 -6.846474 0.128174 0.950831 5 6 0 -5.913571 0.403637 2.100037 6 1 0 -6.681916 -0.357625 -1.151512 7 1 0 -7.633158 0.895360 0.925623 8 1 0 -6.353311 0.531938 3.082498 9 1 0 -4.917347 -1.521101 0.189139 10 8 0 -3.966446 0.223206 0.740149 11 8 0 -3.979822 -0.541644 -1.372154 12 8 0 -5.832231 1.529488 -0.816964 13 1 0 -6.683797 1.947724 -1.017821 14 8 0 -7.528267 -1.114432 1.086599 15 1 0 -6.967618 -1.723952 1.591750 16 6 0 -3.540944 0.577026 3.038708 17 8 0 -3.726055 1.419186 4.067480 18 8 0 -2.538421 -0.098354 2.986207 19 6 0 -4.706683 2.469947 4.102908 20 1 0 -4.271993 3.247999 4.731652 21 1 0 -4.912629 2.867863 3.106151 22 1 0 -5.632316 2.113121 4.562864 23 6 0 -2.563871 -1.526691 -3.062258 24 6 0 -0.905576 -0.704135 -1.519974 25 6 0 -1.372973 -1.565301 -0.322830 26 6 0 -2.513294 -2.495070 -0.779938 27 6 0 -3.427673 -1.810935 -1.800220 28 1 0 -2.616512 -2.401926 -3.714666 29 1 0 -1.755460 -0.906996 0.461687 30 1 0 -2.051417 -3.339957 -1.318351 31 1 0 -4.257968 -2.477693 -2.059174 32 1 0 -1.434362 0.251227 -1.516754 33 8 0 -1.183960 -1.361246 -2.764959 34 8 0 0.466563 -0.508438 -1.456101 35 8 0 -0.354291 -2.324855 0.305263 36 1 0 0.207654 -2.729522 -0.375789 37 8 0 -3.275031 -2.977720 0.310419 38 1 0 -2.642872 -3.256995 0.995195 39 6 0 -3.094814 -0.317735 -3.847639 40 8 0 -3.944669 -0.705350 -4.795280 41 8 0 -2.777157 0.839400 -3.632180 42 6 0 1.381542 1.701647 -1.082893 43 6 0 3.252029 0.166044 -0.680021 44 6 0 3.494460 0.278963 -2.184303 45 6 0 2.180687 0.250853 -3.001313 46 6 0 0.968432 0.665448 -2.144191 47 1 0 1.745883 2.589154 -1.618517 48 1 0 4.113251 -0.573474 -2.497093 49 1 0 2.313399 1.008824 -3.780816 50 1 0 0.181469 1.074129 -2.783551 51 1 0 2.819658 -0.803363 -0.412642 52 8 0 2.376063 1.216177 -0.205227 53 8 0 4.480074 0.347584 -0.044050 54 8 0 4.116373 1.523115 -2.472288 55 1 0 4.876931 1.603032 -1.872325 56 8 0 1.941487 -0.973802 -3.654388 57 1 0 1.433727 -1.531437 -3.042673 58 6 0 0.106495 2.152322 -0.352814 59 8 0 -0.204400 1.857248 0.897026 60 8 0 -0.720284 2.771052 -1.021031 61 6 0 0.550007 1.057217 1.860808 62 1 0 1.514444 1.509847 2.080821 63 1 0 -0.098090 1.052695 2.736295 64 1 0 0.667296 0.042012 1.479703 65 6 0 5.832355 -1.172426 1.270566 66 6 0 7.349295 0.539846 1.906432 67 6 0 6.241613 1.605308 1.987524 68 6 0 4.876684 0.939301 2.265260 69 6 0 4.636435 -0.215416 1.276161 70 1 0 5.898829 -1.634360 2.269286 71 1 0 6.189320 2.108499 1.016298 72 1 0 4.894756 0.524267 3.280105 73 1 0 3.725436 -0.757190 1.549756 74 1 0 8.279956 0.980782 1.534594 75 8 0 7.043605 -0.486603 0.977993 76 8 0 7.511416 0.038605 3.219274 77 1 0 8.330852 -0.479947 3.252156 78 8 0 6.575209 2.596648 2.933010 79 1 0 6.833930 2.126553 3.743826 80 8 0 3.807510 1.864396 2.236723 81 1 0 3.609597 2.041655 1.299730 82 6 0 5.640222 -2.311272 0.268979 83 8 0 6.795420 -2.871494 -0.089267 84 8 0 4.545815 -2.690341 -0.103761 85 6 0 6.697680 -3.986033 -0.999171 86 1 0 6.113086 -4.792927 -0.550596 87 1 0 6.224545 -3.672464 -1.932833 88 1 0 7.724697 -4.303471 -1.175383 89 6 0 -4.514096 0.329858 -5.630281 90 1 0 -3.718126 0.912100 -6.098383 91 1 0 -5.102654 -0.197347 -6.379175 92 1 0 -5.151190 0.986376 -5.032031 93 19 0 -3.263300 2.288229 -1.395786 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0856634 0.0294955 0.0262339 Leave Link 202 at Thu Oct 23 05:01:42 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9037.8965866395 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 05:01:42 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 747 771 783 783 784 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 05:01:45 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 05:01:45 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= 0.001673 -0.002314 -0.000679 Rot= 1.000000 -0.000092 0.000074 0.000000 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.001751 0.002357 0.000906 Rot= 1.000000 0.000095 -0.000094 0.000045 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.85D-01 Max alpha theta= 2.099 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 05:01:50 2014, MaxMem= 1048576000 cpu: 33.7 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07287345790 DIIS: error= 2.87D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07287345790 IErMin= 1 ErrMin= 2.87D-05 ErrMax= 2.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-06 BMatP= 1.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 120.793 Goal= None Shift= 0.000 RMSDP=3.01D-06 MaxDP=4.35D-04 OVMax= 5.80D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.01D-06 CP: 1.00D+00 E= -3496.07287372441 Delta-E= -0.000000266511 Rises=F Damp=F DIIS: error= 3.00D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07287372441 IErMin= 1 ErrMin= 2.87D-05 ErrMax= 3.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-06 BMatP= 1.60D-06 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= 0.161 Goal= None Shift= 0.000 RMSDP=1.54D-06 MaxDP=3.27D-04 DE=-2.67D-07 OVMax= 4.42D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.26D-06 CP: 1.00D+00 7.05D-01 E= -3496.07287501720 Delta-E= -0.000001292787 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07287501720 IErMin= 3 ErrMin= 1.35D-05 ErrMax= 1.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-07 BMatP= 1.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-01 0.258D+00 0.715D+00 Coeff: 0.271D-01 0.258D+00 0.715D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=5.49D-07 MaxDP=9.80D-05 DE=-1.29D-06 OVMax= 1.86D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.31D-07 CP: 1.00D+00 7.94D-01 7.25D-01 E= -3496.07287515569 Delta-E= -0.000000138485 Rises=F Damp=F DIIS: error= 7.05D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07287515569 IErMin= 4 ErrMin= 7.05D-06 ErrMax= 7.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-08 BMatP= 2.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-01 0.149D+00 0.488D+00 0.376D+00 Coeff: -0.133D-01 0.149D+00 0.488D+00 0.376D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=2.25D-07 MaxDP=4.99D-05 DE=-1.38D-07 OVMax= 5.82D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 8.29D-08 CP: 1.00D+00 7.95D-01 7.76D-01 3.99D-01 E= -3496.07287520489 Delta-E= -0.000000049209 Rises=F Damp=F DIIS: error= 7.40D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07287520489 IErMin= 5 ErrMin= 7.40D-07 ErrMax= 7.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-09 BMatP= 6.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.743D-02 0.525D-01 0.179D+00 0.177D+00 0.599D+00 Coeff: -0.743D-02 0.525D-01 0.179D+00 0.177D+00 0.599D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=4.04D-08 MaxDP=5.78D-06 DE=-4.92D-08 OVMax= 6.73D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.99D-08 CP: 1.00D+00 7.95D-01 7.75D-01 4.27D-01 6.94D-01 E= -3496.07287520528 Delta-E= -0.000000000389 Rises=F Damp=F DIIS: error= 2.24D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07287520528 IErMin= 6 ErrMin= 2.24D-07 ErrMax= 2.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 1.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-02 0.115D-01 0.407D-01 0.515D-01 0.304D+00 0.595D+00 Coeff: -0.234D-02 0.115D-01 0.407D-01 0.515D-01 0.304D+00 0.595D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=1.70D-06 DE=-3.89D-10 OVMax= 1.87D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 8.53D-09 CP: 1.00D+00 7.96D-01 7.75D-01 4.31D-01 7.63D-01 CP: 7.06D-01 E= -3496.07287520538 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 9.48D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07287520538 IErMin= 7 ErrMin= 9.48D-08 ErrMax= 9.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-11 BMatP= 1.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.676D-03 0.205D-02 0.787D-02 0.139D-01 0.118D+00 0.325D+00 Coeff-Com: 0.534D+00 Coeff: -0.676D-03 0.205D-02 0.787D-02 0.139D-01 0.118D+00 0.325D+00 Coeff: 0.534D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=5.01D-09 MaxDP=8.89D-07 DE=-9.46D-11 OVMax= 1.25D-06 SCF Done: E(RB3LYP) = -3496.07287521 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0075 KE= 3.470139294668D+03 PE=-2.624770595956D+04 EE= 1.024359720305D+04 Leave Link 502 at Thu Oct 23 05:04:54 2014, MaxMem= 1048576000 cpu: 1464.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 05:04:54 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 Thu Oct 23 05:04:54 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 05:06:14 2014, MaxMem= 1048576000 cpu: 638.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.45466699D+00 1.60374845D-01-1.39108075D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214099 -0.000602124 0.000331656 2 6 -0.000261845 -0.000377851 0.000630542 3 6 0.000199670 -0.000529116 -0.000173428 4 6 -0.000501761 0.000937183 0.000230207 5 6 0.000204906 0.000036916 0.000166868 6 1 0.000133281 0.000301133 0.000011766 7 1 0.000002437 -0.000225416 0.000170976 8 1 0.000239078 0.000083865 0.000027488 9 1 0.000037814 0.000293519 -0.000362619 10 8 -0.000443747 0.000289967 0.000752402 11 8 -0.000722269 -0.000603053 -0.000164977 12 8 -0.000702093 -0.000264734 0.000153983 13 1 -0.000270721 0.000363893 -0.000109412 14 8 0.000075455 0.000301315 -0.000601903 15 1 0.000093102 -0.000216319 0.000244009 16 6 0.000942176 0.002663136 -0.000402502 17 8 -0.000841302 -0.001469943 -0.000056389 18 8 0.000394066 -0.000547641 -0.000154901 19 6 0.000114009 0.000149406 -0.000089575 20 1 0.000004171 0.000072998 -0.000150586 21 1 -0.000049479 -0.000099479 0.000047316 22 1 0.000022859 0.000089349 0.000032750 23 6 -0.000260163 -0.000906285 -0.000675192 24 6 -0.000546187 -0.000538929 0.000848114 25 6 -0.000039911 -0.000216016 0.001181978 26 6 0.000809099 0.000054898 -0.001036273 27 6 0.000560878 -0.000262580 -0.000257624 28 1 -0.000307709 0.000191513 0.000215082 29 1 0.000304715 0.000027798 -0.000393550 30 1 0.000059111 0.000144776 -0.000087867 31 1 -0.000012964 0.000561399 -0.000450274 32 1 0.000637390 -0.000345381 0.000216831 33 8 -0.000557764 -0.000248946 0.000573247 34 8 -0.000166101 0.000422637 -0.000081938 35 8 0.000225887 0.000000611 0.000448456 36 1 0.000105473 -0.000033866 -0.000083191 37 8 -0.000306830 -0.000143466 -0.000141643 38 1 0.000311251 -0.000043350 0.000195938 39 6 -0.000357276 -0.000450972 -0.001220228 40 8 0.000770811 -0.000110854 0.000885222 41 8 -0.000050260 0.000236745 -0.000091797 42 6 -0.001392715 0.001235476 0.000010808 43 6 0.000718352 -0.000661326 -0.000099487 44 6 0.000093779 -0.000234728 -0.000451274 45 6 0.000023190 0.000027238 -0.000254725 46 6 0.000459115 0.000236765 -0.001510125 47 1 0.000409473 -0.000098326 0.000166651 48 1 -0.000171086 0.000398581 0.000234024 49 1 -0.000085176 -0.000314398 0.000000308 50 1 0.000621431 -0.000257141 0.000769408 51 1 -0.000163908 0.000216340 -0.000064175 52 8 0.000058289 -0.000146597 0.000133766 53 8 -0.000571642 -0.000759225 0.000032166 54 8 -0.000069119 -0.000095583 -0.000190284 55 1 0.000294046 0.000106354 0.000154251 56 8 0.000554290 0.000211443 -0.000374781 57 1 -0.000267855 -0.000095255 0.000110594 58 6 -0.000949110 -0.001476043 0.000786707 59 8 -0.000248126 0.001962020 -0.000932918 60 8 0.000187595 0.000278673 0.000415251 61 6 -0.000543153 -0.001005046 -0.000291932 62 1 -0.000345810 -0.000360676 0.000283491 63 1 0.000151448 -0.000717207 0.000029562 64 1 0.000465650 0.000235518 0.000005077 65 6 -0.000003412 0.000003136 0.000027039 66 6 -0.000006331 -0.000070318 -0.000177318 67 6 0.000065508 -0.000014513 -0.000164141 68 6 0.000297340 -0.000336391 0.000444172 69 6 0.000190772 0.000505007 0.000724028 70 1 -0.000019937 0.000023396 -0.000308517 71 1 0.000105798 0.000018118 0.000204288 72 1 -0.000158074 0.000243390 -0.000227122 73 1 0.000346666 -0.000212513 -0.000170981 74 1 -0.000111782 -0.000008449 0.000010960 75 8 -0.000070757 -0.000143624 -0.000135502 76 8 -0.000186071 0.000435684 0.000263680 77 1 0.000250151 -0.000123141 0.000036619 78 8 0.000051636 -0.000163851 -0.000444705 79 1 0.000041938 -0.000053078 0.000405711 80 8 0.000454836 0.000256220 0.000403295 81 1 -0.000021519 0.000563758 -0.000632728 82 6 -0.000253480 -0.000215226 -0.000124792 83 8 0.000094897 0.000394313 0.000300471 84 8 -0.000181329 0.000291152 0.000043866 85 6 -0.000016316 -0.000002017 -0.000070176 86 1 0.000002201 0.000010394 -0.000005876 87 1 0.000006132 -0.000010335 0.000016964 88 1 -0.000013724 -0.000040169 -0.000026834 89 6 -0.000194244 0.000234207 0.000074203 90 1 0.000047508 -0.000049057 -0.000025025 91 1 -0.000018319 0.000003207 0.000034640 92 1 0.000022340 -0.000037247 -0.000089068 93 19 0.000413457 0.000824355 0.000071532 ------------------------------------------------------------------- Cartesian Forces: Max 0.002663136 RMS 0.000454775 Leave Link 716 at Thu Oct 23 05:06:14 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005865479 RMS 0.000601962 Search for a local minimum. Step number 25 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .60196D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 20 21 23 24 22 25 ITU= 0 -1 -1 1 1 1 0 1 0 -1 1 0 -1 0 -1 1 1 0 -1 0 ITU= 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00287 0.00308 0.00343 0.00373 0.00476 Eigenvalues --- 0.00486 0.00545 0.00564 0.00732 0.00799 Eigenvalues --- 0.00849 0.00854 0.00900 0.00977 0.01182 Eigenvalues --- 0.01244 0.01296 0.01345 0.01457 0.01488 Eigenvalues --- 0.01503 0.01503 0.01511 0.01528 0.01544 Eigenvalues --- 0.01553 0.01599 0.01661 0.01667 0.01694 Eigenvalues --- 0.01706 0.01714 0.01721 0.01749 0.01880 Eigenvalues --- 0.02043 0.02126 0.02211 0.02261 0.02298 Eigenvalues --- 0.02481 0.02683 0.02807 0.03074 0.03183 Eigenvalues --- 0.03218 0.03378 0.03611 0.03745 0.03890 Eigenvalues --- 0.04189 0.04257 0.04292 0.04400 0.04410 Eigenvalues --- 0.04496 0.04558 0.04578 0.04708 0.04803 Eigenvalues --- 0.04824 0.04877 0.04934 0.05041 0.05118 Eigenvalues --- 0.05179 0.05258 0.05296 0.05364 0.05471 Eigenvalues --- 0.05532 0.05679 0.05718 0.05843 0.06025 Eigenvalues --- 0.06117 0.06244 0.06280 0.06549 0.06596 Eigenvalues --- 0.06709 0.06781 0.06939 0.06959 0.07057 Eigenvalues --- 0.07064 0.07120 0.07167 0.07264 0.07385 Eigenvalues --- 0.07750 0.07821 0.08022 0.08294 0.08423 Eigenvalues --- 0.08589 0.09192 0.09570 0.09672 0.10138 Eigenvalues --- 0.10268 0.10316 0.10365 0.10417 0.10574 Eigenvalues --- 0.10784 0.10796 0.10814 0.11068 0.11260 Eigenvalues --- 0.11333 0.11714 0.11770 0.12578 0.13716 Eigenvalues --- 0.14650 0.14871 0.15251 0.15586 0.15740 Eigenvalues --- 0.15907 0.15976 0.15985 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16013 Eigenvalues --- 0.16025 0.16052 0.16150 0.16170 0.16451 Eigenvalues --- 0.16588 0.16632 0.17195 0.17676 0.17924 Eigenvalues --- 0.18156 0.18436 0.18873 0.19211 0.19386 Eigenvalues --- 0.19479 0.19848 0.19982 0.20150 0.20380 Eigenvalues --- 0.20746 0.21397 0.22176 0.22376 0.23063 Eigenvalues --- 0.23539 0.24131 0.24444 0.24732 0.24762 Eigenvalues --- 0.24912 0.24962 0.24978 0.25000 0.25030 Eigenvalues --- 0.25119 0.25209 0.25529 0.25581 0.25626 Eigenvalues --- 0.25916 0.26067 0.26380 0.26405 0.26548 Eigenvalues --- 0.26630 0.26705 0.27004 0.27208 0.27976 Eigenvalues --- 0.28053 0.28803 0.29225 0.29710 0.30340 Eigenvalues --- 0.31059 0.31205 0.31361 0.31461 0.31478 Eigenvalues --- 0.31571 0.31603 0.31683 0.31726 0.31815 Eigenvalues --- 0.31864 0.31887 0.31908 0.31927 0.31969 Eigenvalues --- 0.32005 0.32018 0.32122 0.32308 0.33280 Eigenvalues --- 0.33673 0.33811 0.34036 0.34065 0.34159 Eigenvalues --- 0.34177 0.34217 0.34226 0.34230 0.34251 Eigenvalues --- 0.34341 0.34445 0.34462 0.36322 0.39723 Eigenvalues --- 0.39844 0.40034 0.40490 0.40824 0.41006 Eigenvalues --- 0.41255 0.41400 0.41757 0.42413 0.43031 Eigenvalues --- 0.43258 0.43362 0.43476 0.43643 0.43774 Eigenvalues --- 0.43997 0.44976 0.45162 0.45587 0.45704 Eigenvalues --- 0.45767 0.45866 0.45943 0.46404 0.47228 Eigenvalues --- 0.48438 0.52044 0.52970 0.53600 0.53822 Eigenvalues --- 0.54955 0.56353 0.56915 0.57661 0.57696 Eigenvalues --- 0.57743 0.57847 0.58016 0.58144 0.58213 Eigenvalues --- 0.61725 0.80707 0.96193 0.96696 1.00178 Eigenvalues --- 1.22383 1.95184 3.55899 RFO step: Lambda=-7.62542931D-04 EMin= 2.86921034D-03 Quartic linear search produced a step of -0.00011. Iteration 1 RMS(Cart)= 0.05778373 RMS(Int)= 0.00049955 Iteration 2 RMS(Cart)= 0.00135350 RMS(Int)= 0.00000538 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000537 ITry= 1 IFail=0 DXMaxC= 2.96D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53933 -0.00013 0.00000 -0.00075 -0.00075 2.53857 R2 2.59209 -0.00080 0.00000 -0.00081 -0.00081 2.59128 R3 2.85836 -0.00008 0.00000 -0.00075 -0.00075 2.85761 R4 2.87564 0.00075 0.00000 0.00189 0.00189 2.87753 R5 2.06676 -0.00041 0.00000 0.00001 0.00001 2.06677 R6 2.71849 0.00038 0.00000 -0.00068 -0.00068 2.71780 R7 2.64038 0.00106 0.00000 0.00153 0.00153 2.64191 R8 2.92620 0.00045 0.00000 0.00156 0.00156 2.92776 R9 2.07266 -0.00023 0.00000 -0.00035 -0.00035 2.07230 R10 2.70849 -0.00009 0.00000 0.00012 0.00012 2.70860 R11 2.84519 0.00060 0.00000 0.00050 0.00050 2.84569 R12 2.07705 -0.00016 0.00000 -0.00024 -0.00024 2.07681 R13 2.69068 -0.00019 0.00000 -0.00093 -0.00093 2.68976 R14 2.04847 -0.00006 0.00000 0.00001 0.00001 2.04848 R15 2.73796 0.00129 0.00000 0.00316 0.00316 2.74112 R16 1.83258 0.00042 0.00000 0.00043 0.00043 1.83301 R17 1.83315 0.00032 0.00000 0.00026 0.00026 1.83341 R18 2.53665 -0.00086 0.00000 -0.00244 -0.00244 2.53421 R19 2.28645 0.00064 0.00000 0.00015 0.00015 2.28660 R20 2.71686 0.00008 0.00000 -0.00008 -0.00008 2.71678 R21 2.06114 -0.00003 0.00000 -0.00017 -0.00017 2.06096 R22 2.06515 -0.00007 0.00000 -0.00013 -0.00013 2.06502 R23 2.06636 -0.00003 0.00000 0.00002 0.00002 2.06639 R24 2.93953 0.00000 0.00000 -0.00003 -0.00003 2.93950 R25 2.06529 -0.00027 0.00000 -0.00063 -0.00063 2.06467 R26 2.68575 0.00073 0.00000 0.00021 0.00021 2.68596 R27 2.90324 0.00003 0.00000 0.00079 0.00079 2.90403 R28 2.92341 -0.00044 0.00000 0.00004 0.00004 2.92345 R29 2.06347 -0.00061 0.00000 -0.00121 -0.00121 2.06227 R30 2.71179 0.00082 0.00000 0.00089 0.00089 2.71269 R31 2.62199 0.00049 0.00000 0.00138 0.00138 2.62337 R32 2.91150 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1.01506 -0.00047 0.00000 -0.00189 -0.00189 1.01317 D241 3.09480 -0.00059 0.00000 -0.00229 -0.00229 3.09251 D242 -1.06775 -0.00069 0.00000 -0.00384 -0.00384 -1.07159 D243 1.36139 -0.00019 0.00000 -0.00870 -0.00870 1.35269 D244 -0.80502 -0.00011 0.00000 -0.00956 -0.00956 -0.81458 D245 -2.85560 -0.00042 0.00000 -0.00915 -0.00914 -2.86474 D246 3.10633 0.00012 0.00000 -0.00419 -0.00419 3.10214 D247 0.01862 0.00000 0.00000 0.00801 0.00801 0.02663 D248 -1.05636 0.00002 0.00000 0.00051 0.00051 -1.05585 D249 1.05383 -0.00001 0.00000 0.00055 0.00055 1.05438 D250 3.13873 0.00001 0.00000 0.00057 0.00057 3.13930 Item Value Threshold Converged? Maximum Force 0.005865 0.000450 NO RMS Force 0.000602 0.000300 NO Maximum Displacement 0.296364 0.001800 NO RMS Displacement 0.058210 0.001200 NO Predicted change in Energy=-3.900034D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 05:06:15 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.588648 0.417575 1.942141 2 6 0 -4.763054 -0.535106 -0.220015 3 6 0 -6.101366 0.167149 -0.405597 4 6 0 -6.855789 0.106219 0.946247 5 6 0 -5.922407 0.375666 2.096834 6 1 0 -6.690928 -0.366225 -1.160909 7 1 0 -7.644881 0.870899 0.926249 8 1 0 -6.359437 0.505619 3.080294 9 1 0 -4.926553 -1.544486 0.168023 10 8 0 -3.975859 0.196901 0.735448 11 8 0 -3.984901 -0.548555 -1.381395 12 8 0 -5.841854 1.516630 -0.813022 13 1 0 -6.692802 1.937890 -1.011269 14 8 0 -7.535222 -1.138122 1.072468 15 1 0 -6.975927 -1.749156 1.577552 16 6 0 -3.550334 0.536168 3.035091 17 8 0 -3.734307 1.371922 4.067602 18 8 0 -2.545063 -0.134182 2.970295 19 6 0 -4.703544 2.433237 4.100094 20 1 0 -4.256846 3.212982 4.718072 21 1 0 -4.912742 2.823965 3.101246 22 1 0 -5.629628 2.089405 4.568983 23 6 0 -2.556451 -1.509840 -3.082111 24 6 0 -0.898910 -0.710238 -1.521714 25 6 0 -1.369332 -1.587951 -0.337821 26 6 0 -2.509270 -2.509177 -0.814979 27 6 0 -3.423889 -1.810053 -1.826302 28 1 0 -2.608896 -2.376639 -3.745155 29 1 0 -1.754432 -0.939363 0.452916 30 1 0 -2.045480 -3.343896 -1.367623 31 1 0 -4.252395 -2.473049 -2.099396 32 1 0 -1.427135 0.244561 -1.504875 33 8 0 -1.177656 -1.350512 -2.775901 34 8 0 0.473199 -0.508918 -1.458784 35 8 0 -0.353836 -2.356513 0.285721 36 1 0 0.213583 -2.751351 -0.396578 37 8 0 -3.274170 -3.010724 0.264020 38 1 0 -2.644255 -3.294972 0.948929 39 6 0 -3.085391 -0.291154 -3.854517 40 8 0 -3.942064 -0.667664 -4.799141 41 8 0 -2.773076 0.864307 -3.622236 42 6 0 1.376796 1.706396 -1.068006 43 6 0 3.262978 0.182377 -0.679996 44 6 0 3.502854 0.302053 -2.184682 45 6 0 2.187929 0.272700 -3.000261 46 6 0 0.972352 0.673495 -2.138343 47 1 0 1.729237 2.602977 -1.596430 48 1 0 4.124780 -0.545546 -2.502628 49 1 0 2.315255 1.036522 -3.774699 50 1 0 0.183348 1.082321 -2.773299 51 1 0 2.833399 -0.788634 -0.414115 52 8 0 2.383687 1.227468 -0.200715 53 8 0 4.492308 0.368217 -0.047604 54 8 0 4.120534 1.549177 -2.469459 55 1 0 4.881587 1.630668 -1.870092 56 8 0 1.958246 -0.946990 -3.665388 57 1 0 1.448512 -1.511749 -3.061951 58 6 0 0.101919 2.135079 -0.323212 59 8 0 -0.201720 1.809706 0.920223 60 8 0 -0.725372 2.775785 -0.969066 61 6 0 0.563772 0.983475 1.855026 62 1 0 1.514130 1.450751 2.102354 63 1 0 -0.087444 0.921109 2.725613 64 1 0 0.710001 -0.010554 1.430495 65 6 0 5.811937 -1.147604 1.303094 66 6 0 7.388213 0.534799 1.873513 67 6 0 6.316257 1.637135 1.926308 68 6 0 4.932802 1.025049 2.237492 69 6 0 4.646342 -0.154153 1.289895 70 1 0 5.872354 -1.583660 2.313449 71 1 0 6.273176 2.108032 0.938731 72 1 0 4.945823 0.644549 3.265464 73 1 0 3.723943 -0.661147 1.589560 74 1 0 8.329164 0.933177 1.480284 75 8 0 7.042065 -0.510554 0.981263 76 8 0 7.546226 0.075030 3.202093 77 1 0 8.350365 -0.466294 3.247384 78 8 0 6.689758 2.648991 2.833892 79 1 0 6.936877 2.200420 3.660633 80 8 0 3.893905 1.983257 2.187827 81 1 0 3.696681 2.143902 1.247294 82 6 0 5.573411 -2.305679 0.334621 83 8 0 6.706241 -2.914524 -0.014631 84 8 0 4.463089 -2.663880 -0.011057 85 6 0 6.563700 -4.052931 -0.888744 86 1 0 5.956256 -4.825374 -0.410910 87 1 0 6.093565 -3.752563 -1.828202 88 1 0 7.578089 -4.409922 -1.062310 89 6 0 -4.526446 0.378440 -5.610478 90 1 0 -3.738695 0.970961 -6.079612 91 1 0 -5.122220 -0.140031 -6.359684 92 1 0 -5.158548 1.022618 -4.993905 93 19 0 -3.269031 2.301273 -1.353738 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0857516 0.0293824 0.0262663 Leave Link 202 at Thu Oct 23 05:06:15 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9033.4895621014 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 05:06:15 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 765 772 783 785 788 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 05:06:18 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 05:06:18 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= 0.001239 0.002187 0.002695 Rot= 1.000000 -0.000475 -0.000052 -0.000415 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.86206114648 Leave Link 401 at Thu Oct 23 05:06:37 2014, MaxMem= 1048576000 cpu: 151.4 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.06234525621 DIIS: error= 1.33D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.06234525621 IErMin= 1 ErrMin= 1.33D-03 ErrMax= 1.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-03 BMatP= 5.90D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.879 Goal= None Shift= 0.000 GapD= 0.879 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.43D-04 MaxDP=7.74D-03 OVMax= 1.29D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.43D-04 CP: 1.00D+00 E= -3496.07303206618 Delta-E= -0.010686809970 Rises=F Damp=F DIIS: error= 2.01D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07303206618 IErMin= 2 ErrMin= 2.01D-04 ErrMax= 2.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-04 BMatP= 5.90D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.01D-03 Coeff-Com: -0.591D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.590D-01 0.106D+01 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=2.65D-05 MaxDP=2.52D-03 DE=-1.07D-02 OVMax= 3.80D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.40D-05 CP: 1.00D+00 1.08D+00 E= -3496.07301883529 Delta-E= 0.000013230891 Rises=F Damp=F DIIS: error= 4.75D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07303206618 IErMin= 2 ErrMin= 2.01D-04 ErrMax= 4.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-04 BMatP= 1.07D-04 IDIUse=3 WtCom= 3.15D-01 WtEn= 6.85D-01 Coeff-Com: -0.487D-01 0.660D+00 0.389D+00 Coeff-En: 0.000D+00 0.531D+00 0.469D+00 Coeff: -0.153D-01 0.571D+00 0.444D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.78D-05 MaxDP=2.14D-03 DE= 1.32D-05 OVMax= 3.74D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.60D-06 CP: 1.00D+00 1.09D+00 3.52D-01 E= -3496.07315122860 Delta-E= -0.000132393308 Rises=F Damp=F DIIS: error= 2.35D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07315122860 IErMin= 2 ErrMin= 2.01D-04 ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-05 BMatP= 1.07D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 Coeff-Com: -0.177D-01 0.205D+00 0.293D+00 0.519D+00 Coeff-En: 0.000D+00 0.000D+00 0.156D+00 0.844D+00 Coeff: -0.176D-01 0.205D+00 0.293D+00 0.520D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=5.76D-06 MaxDP=9.99D-04 DE=-1.32D-04 OVMax= 1.45D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.31D-06 CP: 1.00D+00 1.09D+00 4.94D-01 6.26D-01 E= -3496.07317296343 Delta-E= -0.000021734832 Rises=F Damp=F DIIS: error= 5.47D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07317296343 IErMin= 5 ErrMin= 5.47D-05 ErrMax= 5.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-06 BMatP= 3.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.526D-02 0.492D-01 0.145D+00 0.351D+00 0.460D+00 Coeff: -0.526D-02 0.492D-01 0.145D+00 0.351D+00 0.460D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=2.07D-04 DE=-2.17D-05 OVMax= 2.54D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.27D-07 CP: 1.00D+00 1.09D+00 5.06D-01 7.02D-01 5.81D-01 E= -3496.07317506026 Delta-E= -0.000002096829 Rises=F Damp=F DIIS: error= 4.09D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07317506026 IErMin= 6 ErrMin= 4.09D-06 ErrMax= 4.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-08 BMatP= 2.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-03-0.120D-02 0.309D-01 0.953D-01 0.190D+00 0.686D+00 Coeff: -0.391D-03-0.120D-02 0.309D-01 0.953D-01 0.190D+00 0.686D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=3.95D-07 MaxDP=3.19D-05 DE=-2.10D-06 OVMax= 5.39D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.00D-07 CP: 1.00D+00 1.09D+00 5.08D-01 7.11D-01 6.18D-01 CP: 7.56D-01 E= -3496.07317510432 Delta-E= -0.000000044061 Rises=F Damp=F DIIS: error= 2.76D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07317510432 IErMin= 7 ErrMin= 2.76D-06 ErrMax= 2.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-08 BMatP= 6.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-03-0.567D-02 0.389D-02 0.212D-01 0.658D-01 0.401D+00 Coeff-Com: 0.513D+00 Coeff: 0.279D-03-0.567D-02 0.389D-02 0.212D-01 0.658D-01 0.401D+00 Coeff: 0.513D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=1.95D-05 DE=-4.41D-08 OVMax= 3.16D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.09D-07 CP: 1.00D+00 1.09D+00 5.08D-01 7.14D-01 6.24D-01 CP: 8.23D-01 6.29D-01 E= -3496.07317511657 Delta-E= -0.000000012249 Rises=F Damp=F DIIS: error= 1.63D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07317511657 IErMin= 8 ErrMin= 1.63D-06 ErrMax= 1.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-09 BMatP= 1.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-03-0.331D-02-0.962D-03 0.250D-02 0.191D-01 0.167D+00 Coeff-Com: 0.310D+00 0.505D+00 Coeff: 0.208D-03-0.331D-02-0.962D-03 0.250D-02 0.191D-01 0.167D+00 Coeff: 0.310D+00 0.505D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=5.99D-08 MaxDP=9.73D-06 DE=-1.22D-08 OVMax= 1.57D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.70D-08 CP: 1.00D+00 1.09D+00 5.09D-01 7.14D-01 6.26D-01 CP: 8.34D-01 6.77D-01 7.07D-01 E= -3496.07317511810 Delta-E= -0.000000001528 Rises=F Damp=F DIIS: error= 6.97D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07317511810 IErMin= 9 ErrMin= 6.97D-07 ErrMax= 6.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-10 BMatP= 2.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.793D-04-0.102D-02-0.142D-02-0.266D-02-0.859D-03 0.285D-01 Coeff-Com: 0.997D-01 0.334D+00 0.544D+00 Coeff: 0.793D-04-0.102D-02-0.142D-02-0.266D-02-0.859D-03 0.285D-01 Coeff: 0.997D-01 0.334D+00 0.544D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=2.57D-08 MaxDP=3.14D-06 DE=-1.53D-09 OVMax= 5.51D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.73D-08 CP: 1.00D+00 1.09D+00 5.09D-01 7.14D-01 6.27D-01 CP: 8.38D-01 6.98D-01 7.83D-01 6.80D-01 E= -3496.07317511842 Delta-E= -0.000000000317 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07317511842 IErMin=10 ErrMin= 1.17D-07 ErrMax= 1.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-11 BMatP= 4.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-04-0.870D-04-0.624D-03-0.174D-02-0.297D-02-0.701D-02 Coeff-Com: 0.115D-01 0.110D+00 0.290D+00 0.601D+00 Coeff: 0.143D-04-0.870D-04-0.624D-03-0.174D-02-0.297D-02-0.701D-02 Coeff: 0.115D-01 0.110D+00 0.290D+00 0.601D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=8.23D-09 MaxDP=6.96D-07 DE=-3.17D-10 OVMax= 1.54D-06 SCF Done: E(RB3LYP) = -3496.07317512 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0075 KE= 3.470106027968D+03 PE=-2.623889365330D+04 EE= 1.023922488811D+04 Leave Link 502 at Thu Oct 23 05:11:09 2014, MaxMem= 1048576000 cpu: 2169.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 05:11:10 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 Thu Oct 23 05:11:10 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 Thu Oct 23 05:12:30 2014, MaxMem= 1048576000 cpu: 636.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.51285004D+00 1.33022442D-01-1.33164619D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117608 -0.001175449 0.000665187 2 6 0.000318392 -0.000091633 -0.000344426 3 6 -0.000197812 -0.000032160 -0.000293716 4 6 -0.000218782 0.000514612 -0.000153636 5 6 -0.000200220 0.000192228 -0.000150077 6 1 0.000026054 0.000045491 0.000185859 7 1 0.000234826 0.000038192 -0.000046656 8 1 0.000055278 -0.000160188 -0.000007409 9 1 0.000113289 0.000277749 -0.000162154 10 8 -0.000278868 0.000168846 0.001047623 11 8 -0.000273959 -0.000687483 -0.000619040 12 8 -0.000065332 0.000106371 0.000103602 13 1 -0.000155085 -0.000066983 0.000009331 14 8 -0.000033746 -0.000301737 -0.000101155 15 1 -0.000025556 -0.000157005 0.000166458 16 6 0.001807191 0.003448804 -0.002254467 17 8 -0.000836226 -0.001294476 0.000790287 18 8 0.000239121 -0.000997697 0.000747959 19 6 -0.000054372 0.000181625 -0.000006472 20 1 -0.000014446 0.000083324 -0.000002300 21 1 0.000005287 -0.000103902 0.000035357 22 1 0.000041870 0.000095645 0.000077097 23 6 0.000185476 0.000226018 -0.000367309 24 6 -0.000357039 0.000094068 -0.000190730 25 6 0.000463575 -0.000062976 0.000814705 26 6 0.000360012 0.000196262 -0.000998104 27 6 -0.000170427 0.000021473 0.000087993 28 1 -0.000115061 -0.000055957 0.000159729 29 1 0.000134427 0.000093745 -0.000079615 30 1 0.000027308 0.000112720 0.000050062 31 1 0.000117745 0.000165274 -0.000140614 32 1 -0.000214186 0.000046658 0.000149086 33 8 -0.000099971 -0.000082369 0.000053062 34 8 0.000624003 -0.000261212 0.000058572 35 8 -0.000184532 0.000238832 0.000096425 36 1 0.000040004 0.000019253 -0.000186511 37 8 -0.000251973 -0.000063011 0.000222230 38 1 0.000240549 -0.000133223 0.000144489 39 6 -0.001053912 0.000096141 0.000898455 40 8 0.000366380 -0.000218037 -0.000099993 41 8 0.000499936 0.000112248 -0.000013101 42 6 -0.000477564 -0.000346345 -0.000450929 43 6 0.000000168 -0.000297535 0.000157347 44 6 0.000180186 0.000075244 -0.000141992 45 6 -0.000139283 0.000246555 0.000125220 46 6 -0.000015268 0.000181847 -0.000515774 47 1 -0.000096887 -0.000058807 0.000085476 48 1 -0.000125083 0.000034093 0.000123228 49 1 -0.000099664 0.000116167 0.000255413 50 1 0.000070286 -0.000042646 0.000124836 51 1 0.000247250 0.000146278 0.000005839 52 8 0.000192955 0.000412768 0.000441168 53 8 -0.000060313 -0.000050349 -0.000005410 54 8 -0.000170041 0.000079983 -0.000082193 55 1 0.000068906 -0.000066311 0.000072047 56 8 0.000011234 -0.000123152 0.000005854 57 1 -0.000313149 -0.000261208 0.000184712 58 6 0.000225719 -0.000052241 0.000354437 59 8 0.000311637 0.000596764 0.000865619 60 8 -0.000435426 -0.000246911 -0.000239393 61 6 -0.000565820 -0.001504559 -0.000825868 62 1 0.000588732 0.000522435 -0.000233462 63 1 -0.000508045 -0.000151637 -0.000148758 64 1 0.000300034 0.000388741 0.000037837 65 6 0.000031392 0.000253330 -0.000427785 66 6 0.000119527 0.000230684 -0.000162458 67 6 0.000032750 -0.000172327 0.000078578 68 6 -0.000161633 0.000134598 -0.000524237 69 6 -0.000123967 0.000171949 0.000163957 70 1 -0.000001762 -0.000147466 -0.000181996 71 1 -0.000074657 0.000047183 0.000107222 72 1 -0.000001301 0.000044836 -0.000084692 73 1 0.000068092 0.000077044 -0.000019994 74 1 -0.000085199 -0.000011548 -0.000032087 75 8 0.000165497 -0.000050582 0.000160127 76 8 -0.000213728 -0.000018933 -0.000015343 77 1 0.000112483 -0.000069552 0.000036682 78 8 0.000012019 -0.000010517 -0.000157767 79 1 -0.000019167 -0.000034640 0.000122503 80 8 -0.000352356 0.000072208 0.000264783 81 1 -0.000256500 -0.000245135 0.000098551 82 6 -0.000241894 -0.001204829 0.001468968 83 8 0.000098029 0.000387945 -0.000426314 84 8 0.000081415 0.000289327 -0.000549796 85 6 0.000068606 0.000056010 0.000049487 86 1 -0.000005906 0.000006909 0.000017887 87 1 0.000023479 -0.000017386 -0.000010851 88 1 -0.000020615 -0.000046125 -0.000057072 89 6 0.000017206 -0.000045958 0.000008960 90 1 -0.000013740 -0.000021292 -0.000025008 91 1 -0.000043572 0.000044318 -0.000035370 92 1 0.000056936 -0.000028658 -0.000032564 93 19 0.000556390 0.000079346 -0.000375707 ------------------------------------------------------------------- Cartesian Forces: Max 0.003448804 RMS 0.000425591 Leave Link 716 at Thu Oct 23 05:12:30 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002504037 RMS 0.000479292 Search for a local minimum. Step number 26 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .47929D-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 23 24 22 25 26 DE= -3.00D-04 DEPred=-3.90D-04 R= 7.69D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 2.5227D-01 4.5428D-01 Trust test= 7.69D-01 RLast= 1.51D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 -1 1 1 1 0 1 0 -1 1 0 -1 0 -1 1 1 0 -1 ITU= 0 0 0 -1 1 0 Eigenvalues --- 0.00287 0.00309 0.00339 0.00374 0.00446 Eigenvalues --- 0.00487 0.00544 0.00557 0.00693 0.00742 Eigenvalues --- 0.00821 0.00881 0.00915 0.00954 0.01141 Eigenvalues --- 0.01211 0.01296 0.01378 0.01445 0.01495 Eigenvalues --- 0.01503 0.01506 0.01511 0.01539 0.01550 Eigenvalues --- 0.01554 0.01651 0.01665 0.01694 0.01705 Eigenvalues --- 0.01714 0.01719 0.01730 0.01879 0.01906 Eigenvalues --- 0.02064 0.02204 0.02260 0.02297 0.02480 Eigenvalues --- 0.02676 0.02805 0.02895 0.03120 0.03195 Eigenvalues --- 0.03212 0.03363 0.03679 0.03826 0.04173 Eigenvalues --- 0.04217 0.04280 0.04333 0.04401 0.04483 Eigenvalues --- 0.04543 0.04578 0.04700 0.04760 0.04812 Eigenvalues --- 0.04867 0.04922 0.04973 0.05114 0.05174 Eigenvalues --- 0.05231 0.05274 0.05320 0.05370 0.05510 Eigenvalues --- 0.05529 0.05689 0.05722 0.05841 0.06022 Eigenvalues --- 0.06096 0.06240 0.06350 0.06537 0.06672 Eigenvalues --- 0.06722 0.06780 0.06941 0.06987 0.07041 Eigenvalues --- 0.07066 0.07118 0.07208 0.07255 0.07331 Eigenvalues --- 0.07742 0.07809 0.08008 0.08348 0.08458 Eigenvalues --- 0.08584 0.09180 0.09560 0.09671 0.10143 Eigenvalues --- 0.10273 0.10329 0.10364 0.10488 0.10584 Eigenvalues --- 0.10786 0.10792 0.10819 0.11061 0.11296 Eigenvalues --- 0.11441 0.11667 0.11780 0.12696 0.13803 Eigenvalues --- 0.14644 0.15052 0.15259 0.15516 0.15749 Eigenvalues --- 0.15905 0.15949 0.15989 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16013 Eigenvalues --- 0.16043 0.16088 0.16129 0.16172 0.16398 Eigenvalues --- 0.16514 0.16812 0.17290 0.17716 0.17973 Eigenvalues --- 0.18173 0.18382 0.18848 0.19210 0.19425 Eigenvalues --- 0.19493 0.19865 0.19990 0.20149 0.20408 Eigenvalues --- 0.20811 0.21353 0.22086 0.22364 0.23092 Eigenvalues --- 0.23558 0.24129 0.24438 0.24605 0.24850 Eigenvalues --- 0.24897 0.24942 0.24976 0.24998 0.25010 Eigenvalues --- 0.25059 0.25173 0.25461 0.25543 0.25658 Eigenvalues --- 0.25889 0.26104 0.26375 0.26544 0.26562 Eigenvalues --- 0.26654 0.26713 0.27069 0.27595 0.27788 Eigenvalues --- 0.28052 0.28932 0.29207 0.29751 0.30391 Eigenvalues --- 0.31056 0.31202 0.31368 0.31460 0.31473 Eigenvalues --- 0.31569 0.31603 0.31687 0.31729 0.31823 Eigenvalues --- 0.31866 0.31887 0.31908 0.31927 0.31969 Eigenvalues --- 0.32005 0.32026 0.32122 0.32393 0.33313 Eigenvalues --- 0.33685 0.33785 0.34008 0.34037 0.34157 Eigenvalues --- 0.34177 0.34225 0.34228 0.34231 0.34251 Eigenvalues --- 0.34388 0.34445 0.34462 0.36007 0.38859 Eigenvalues --- 0.39870 0.39943 0.40431 0.40872 0.41082 Eigenvalues --- 0.41245 0.41407 0.41710 0.42389 0.42948 Eigenvalues --- 0.43257 0.43361 0.43456 0.43659 0.43782 Eigenvalues --- 0.43946 0.44997 0.45151 0.45587 0.45714 Eigenvalues --- 0.45731 0.45907 0.45948 0.46565 0.47194 Eigenvalues --- 0.47417 0.52053 0.52933 0.53575 0.54371 Eigenvalues --- 0.55551 0.56455 0.57452 0.57663 0.57728 Eigenvalues --- 0.57820 0.58015 0.58120 0.58202 0.58295 Eigenvalues --- 0.62207 0.80787 0.96188 0.96648 0.99554 Eigenvalues --- 1.10801 1.90775 3.58038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 RFO step: Lambda=-1.82993769D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 3.00D-04 SmlDif= 1.00D-05 RMS Error= 0.1027752433D-02 NUsed= 2 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.83253 0.16747 Iteration 1 RMS(Cart)= 0.04972141 RMS(Int)= 0.00035651 Iteration 2 RMS(Cart)= 0.00091961 RMS(Int)= 0.00002471 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00002471 ITry= 1 IFail=0 DXMaxC= 2.53D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53857 0.00038 0.00013 -0.00033 -0.00021 2.53837 R2 2.59128 -0.00065 0.00014 -0.00182 -0.00169 2.58960 R3 2.85761 0.00049 0.00013 0.00010 0.00023 2.85784 R4 2.87753 0.00014 -0.00032 0.00241 0.00209 2.87962 R5 2.06677 -0.00033 0.00000 -0.00045 -0.00045 2.06632 R6 2.71780 0.00082 0.00011 -0.00113 -0.00101 2.71679 R7 2.64191 -0.00010 -0.00026 0.00122 0.00096 2.64287 R8 2.92776 0.00008 -0.00026 0.00126 0.00100 2.92877 R9 2.07230 -0.00017 0.00006 -0.00056 -0.00051 2.07180 R10 2.70860 -0.00003 -0.00002 -0.00013 -0.00015 2.70846 R11 2.84569 0.00046 -0.00008 0.00097 0.00088 2.84657 R12 2.07681 -0.00014 0.00004 -0.00055 -0.00051 2.07630 R13 2.68976 0.00043 0.00016 -0.00054 -0.00038 2.68937 R14 2.04848 -0.00005 0.00000 -0.00010 -0.00010 2.04838 R15 2.74112 -0.00013 -0.00053 0.00327 0.00274 2.74385 R16 1.83301 0.00011 -0.00007 0.00029 0.00022 1.83323 R17 1.83341 0.00017 -0.00004 0.00017 0.00012 1.83353 R18 2.53421 0.00016 0.00041 -0.00315 -0.00274 2.53147 R19 2.28660 0.00071 -0.00003 -0.00018 -0.00020 2.28639 R20 2.71678 0.00021 0.00001 -0.00039 -0.00037 2.71641 R21 2.06096 0.00005 0.00003 -0.00011 -0.00008 2.06089 R22 2.06502 -0.00007 0.00002 -0.00038 -0.00036 2.06466 R23 2.06639 -0.00003 0.00000 -0.00004 -0.00004 2.06635 R24 2.93950 -0.00028 0.00001 -0.00138 -0.00138 2.93812 R25 2.06467 -0.00005 0.00010 -0.00072 -0.00062 2.06405 R26 2.68596 0.00019 -0.00003 0.00019 0.00016 2.68611 R27 2.90403 -0.00034 -0.00013 -0.00046 -0.00059 2.90344 R28 2.92345 -0.00078 -0.00001 -0.00092 -0.00092 2.92253 R29 2.06227 0.00015 0.00020 -0.00037 -0.00017 2.06210 R30 2.71269 0.00005 -0.00015 0.00036 0.00021 2.71289 R31 2.62337 -0.00051 -0.00023 0.00122 0.00099 2.62436 R32 2.91275 -0.00081 -0.00021 0.00005 -0.00016 2.91260 R33 2.06511 -0.00005 0.00013 -0.00075 -0.00062 2.06449 R34 2.67963 -0.00028 -0.00018 0.00070 0.00052 2.68015 R35 2.89571 -0.00007 -0.00031 0.00130 0.00099 2.89670 R36 2.08494 -0.00010 -0.00003 0.00008 0.00005 2.08498 R37 2.67305 0.00036 0.00014 -0.00103 -0.00089 2.67216 R38 2.07058 -0.00015 0.00006 -0.00067 -0.00060 2.06998 R39 2.74437 -0.00074 -0.00062 0.00384 0.00322 2.74759 R40 1.83546 0.00015 0.00000 -0.00016 -0.00017 1.83529 R41 1.83867 0.00030 -0.00002 0.00010 0.00007 1.83874 R42 2.51267 -0.00004 0.00030 -0.00218 -0.00187 2.51080 R43 2.30406 0.00023 -0.00004 0.00022 0.00018 2.30425 R44 2.73463 0.00001 -0.00011 0.00070 0.00060 2.73522 R45 2.91293 -0.00128 -0.00055 0.00072 0.00018 2.91310 R46 2.07638 -0.00012 0.00000 -0.00009 -0.00008 2.07630 R47 2.66940 -0.00048 -0.00004 0.00001 -0.00003 2.66936 R48 2.90539 -0.00077 -0.00020 0.00061 0.00041 2.90580 R49 2.88822 0.00041 -0.00016 0.00103 0.00086 2.88908 R50 2.06845 -0.00022 0.00001 -0.00001 0.00000 2.06845 R51 2.73526 -0.00016 0.00005 -0.00098 -0.00094 2.73432 R52 2.63595 -0.00080 -0.00002 -0.00167 -0.00169 2.63426 R53 2.92454 0.00046 -0.00008 0.00068 0.00060 2.92514 R54 2.07552 -0.00013 0.00016 -0.00109 -0.00094 2.07458 R55 2.68444 -0.00003 -0.00004 -0.00010 -0.00013 2.68431 R56 2.91604 -0.00075 -0.00052 0.00285 0.00234 2.91838 R57 2.06956 -0.00011 0.00005 -0.00041 -0.00036 2.06921 R58 2.66095 0.00029 0.00008 -0.00036 -0.00028 2.66067 R59 2.06390 -0.00014 0.00033 -0.00201 -0.00168 2.06222 R60 2.72900 -0.00005 -0.00012 0.00090 0.00077 2.72978 R61 1.83710 0.00009 -0.00005 0.00005 0.00001 1.83711 R62 1.83500 0.00043 0.00001 -0.00008 -0.00007 1.83493 R63 2.49572 -0.00028 0.00020 -0.00196 -0.00176 2.49396 R64 2.32370 -0.00007 0.00011 -0.00169 -0.00156 2.32215 R65 6.66859 0.00013 0.00040 -0.00644 -0.00607 6.66253 R66 2.76604 -0.00042 -0.00048 0.00307 0.00259 2.76863 R67 4.94348 -0.00057 -0.00017 -0.00211 -0.00225 4.94123 R68 2.05511 0.00069 0.00010 0.00039 0.00050 2.05561 R69 2.05789 0.00019 0.00009 -0.00030 -0.00021 2.05768 R70 2.06119 -0.00033 -0.00001 -0.00021 -0.00022 2.06097 R71 2.89426 0.00032 0.00004 0.00011 0.00015 2.89441 R72 2.08266 -0.00011 0.00009 -0.00067 -0.00058 2.08208 R73 2.68755 0.00010 0.00005 0.00014 0.00019 2.68774 R74 2.88824 0.00010 0.00011 -0.00016 -0.00005 2.88819 R75 2.90737 0.00002 0.00018 -0.00035 -0.00017 2.90720 R76 2.06899 -0.00007 0.00001 -0.00021 -0.00019 2.06879 R77 2.67828 0.00007 0.00004 0.00005 0.00009 2.67837 R78 2.67347 0.00004 -0.00004 0.00017 0.00012 2.67359 R79 2.91865 -0.00012 -0.00017 0.00015 -0.00002 2.91863 R80 2.06915 -0.00007 0.00004 -0.00038 -0.00033 2.06881 R81 2.66382 -0.00006 0.00010 -0.00099 -0.00089 2.66293 R82 2.90951 -0.00045 -0.00011 -0.00117 -0.00129 2.90823 R83 2.07154 -0.00009 0.00012 -0.00093 -0.00082 2.07072 R84 2.67243 0.00031 -0.00002 0.00040 0.00038 2.67282 R85 2.06807 -0.00010 0.00009 -0.00075 -0.00066 2.06742 R86 1.83383 0.00014 -0.00004 0.00022 0.00017 1.83401 R87 1.83779 0.00012 -0.00007 0.00031 0.00023 1.83802 R88 1.84121 -0.00008 -0.00012 0.00053 0.00041 1.84162 R89 2.51836 0.00007 0.00008 -0.00057 -0.00049 2.51786 R90 2.29943 0.00000 -0.00003 0.00021 0.00018 2.29961 R91 2.72564 0.00000 -0.00008 0.00056 0.00048 2.72612 R92 2.06489 0.00001 0.00001 -0.00007 -0.00006 2.06484 R93 2.06476 -0.00001 0.00001 -0.00010 -0.00009 2.06467 R94 2.05846 0.00000 0.00000 -0.00002 -0.00002 2.05844 R95 2.06294 -0.00001 0.00000 0.00002 0.00001 2.06295 R96 2.05717 0.00003 0.00002 -0.00008 -0.00006 2.05711 R97 2.06550 -0.00007 0.00002 -0.00021 -0.00019 2.06531 A1 2.14124 -0.00052 -0.00025 0.00164 0.00138 2.14262 A2 2.21548 0.00078 0.00021 -0.00095 -0.00074 2.21474 A3 1.91963 -0.00024 0.00008 -0.00102 -0.00094 1.91869 A4 1.91504 -0.00035 -0.00009 0.00029 0.00020 1.91524 A5 1.90424 -0.00020 0.00026 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-2.80446 0.00001 0.00040 -0.00768 -0.00728 -2.81174 D91 1.43138 -0.00025 0.00100 -0.01232 -0.01133 1.42005 D92 -2.84273 -0.00004 0.00109 -0.01301 -0.01192 -2.85466 D93 -0.73534 -0.00014 0.00097 -0.01215 -0.01118 -0.74651 D94 -2.85940 -0.00012 0.00081 -0.01076 -0.00995 -2.86935 D95 -0.85033 0.00008 0.00090 -0.01144 -0.01054 -0.86087 D96 1.25706 -0.00002 0.00078 -0.01058 -0.00979 1.24727 D97 -0.74946 0.00000 -0.00042 0.00506 0.00463 -0.74483 D98 1.41107 0.00002 -0.00031 0.00399 0.00369 1.41476 D99 -2.83856 0.00004 -0.00059 0.00615 0.00556 -2.83301 D100 -0.95169 0.00091 0.00041 0.00559 0.00601 -0.94567 D101 1.12225 0.00035 -0.00054 0.00631 0.00576 1.12802 D102 -3.08598 0.00063 0.00018 0.00244 0.00261 -3.08336 D103 -2.98034 0.00048 0.00039 0.00539 0.00578 -2.97456 D104 -0.90640 -0.00008 -0.00057 0.00610 0.00553 -0.90087 D105 1.16856 0.00020 0.00015 0.00223 0.00238 1.17094 D106 1.23482 0.00038 0.00026 0.00563 0.00590 1.24072 D107 -2.97442 -0.00018 -0.00070 0.00635 0.00565 -2.96877 D108 -0.89947 0.00010 0.00002 0.00248 0.00250 -0.89697 D109 -0.77871 -0.00021 -0.00150 0.01258 0.01108 -0.76762 D110 -2.96359 0.00014 -0.00103 0.01057 0.00955 -2.95404 D111 1.30109 -0.00005 -0.00144 0.01269 0.01124 1.31234 D112 1.87028 -0.00213 0.00091 -0.00838 -0.00747 1.86281 D113 -2.31242 -0.00195 0.00023 -0.00976 -0.00953 -2.32196 D114 -0.21854 -0.00113 0.00021 -0.00389 -0.00368 -0.22223 D115 3.14014 0.00034 0.00255 -0.00959 -0.00704 3.13310 D116 0.01193 -0.00012 -0.00011 -0.00681 -0.00692 0.00501 D117 0.97710 0.00003 -0.00064 0.00764 0.00701 0.98411 D118 3.06395 0.00004 -0.00058 0.00739 0.00681 3.07077 D119 -1.13824 0.00006 -0.00055 0.00717 0.00663 -1.13162 D120 -3.11841 0.00000 -0.00162 0.00071 -0.00091 -3.11933 D121 1.08742 0.00006 -0.00087 0.00276 0.00190 1.08932 D122 -1.03890 -0.00037 -0.00089 -0.00166 -0.00254 -1.04145 D123 1.04718 -0.00046 -0.00237 0.00353 0.00116 1.04834 D124 -1.03017 -0.00040 -0.00162 0.00559 0.00397 -1.02620 D125 3.12669 -0.00083 -0.00164 0.00117 -0.00047 3.12622 D126 -1.13786 -0.00009 -0.00227 0.00284 0.00057 -1.13729 D127 3.06798 -0.00004 -0.00152 0.00489 0.00338 3.07135 D128 0.94165 -0.00047 -0.00154 0.00047 -0.00106 0.94059 D129 0.43137 0.00054 0.00245 -0.01883 -0.01637 0.41501 D130 -1.65820 -0.00044 0.00212 -0.01806 -0.01593 -1.67413 D131 2.56770 -0.00105 0.00184 -0.01697 -0.01513 2.55257 D132 1.90067 -0.00113 0.00271 -0.01892 -0.01622 1.88444 D133 -1.17351 -0.00041 0.00460 -0.02170 -0.01709 -1.19060 D134 -0.50071 -0.00051 0.00405 -0.01516 -0.01112 -0.51183 D135 -2.38420 -0.00083 0.00221 -0.01633 -0.01412 -2.39832 D136 0.82482 -0.00010 0.00410 -0.01911 -0.01499 0.80982 D137 1.49761 -0.00020 0.00355 -0.01256 -0.00902 1.48859 D138 -0.28308 -0.00045 0.00301 -0.01905 -0.01603 -0.29910 D139 2.92594 0.00027 0.00491 -0.02183 -0.01690 2.90904 D140 -2.68445 0.00017 0.00436 -0.01528 -0.01093 -2.69538 D141 1.13198 0.00002 0.00016 -0.01069 -0.01053 1.12145 D142 -0.95700 0.00014 0.00036 -0.00925 -0.00889 -0.96589 D143 -3.09132 0.00003 0.00011 -0.01053 -0.01043 -3.10175 D144 -0.99511 -0.00013 -0.00008 -0.01140 -0.01146 -1.00658 D145 -3.08409 -0.00001 0.00012 -0.00995 -0.00983 -3.09392 D146 1.06477 -0.00012 -0.00013 -0.01124 -0.01136 1.05341 D147 -3.02967 0.00028 -0.00029 -0.00849 -0.00877 -3.03844 D148 1.16454 0.00040 -0.00009 -0.00705 -0.00713 1.15741 D149 -0.96979 0.00029 -0.00034 -0.00833 -0.00867 -0.97845 D150 0.56496 -0.00049 -0.00171 0.02183 0.02013 0.58509 D151 -1.59182 -0.00011 -0.00161 0.02207 0.02047 -1.57135 D152 2.60495 0.00081 -0.00126 0.02140 0.02015 2.62510 D153 -2.76230 0.00069 0.00639 -0.02158 -0.01520 -2.77750 D154 -0.62987 0.00069 0.00602 -0.01957 -0.01355 -0.64342 D155 1.43424 0.00007 0.00612 -0.01793 -0.01179 1.42245 D156 0.38413 0.00061 0.00080 -0.00065 0.00015 0.38427 D157 2.41951 0.00028 0.00059 0.00084 0.00142 2.42093 D158 -1.83000 0.00060 0.00132 -0.00036 0.00096 -1.82904 D159 2.47281 0.00021 0.00051 -0.00066 -0.00016 2.47265 D160 -1.77499 -0.00013 0.00029 0.00083 0.00112 -1.77387 D161 0.25868 0.00020 0.00103 -0.00037 0.00066 0.25934 D162 -1.70884 0.00030 0.00092 -0.00136 -0.00044 -1.70927 D163 0.32655 -0.00004 0.00071 0.00013 0.00083 0.32738 D164 2.36022 0.00029 0.00144 -0.00107 0.00038 2.36060 D165 0.87995 0.00010 0.00020 0.00073 0.00093 0.88088 D166 3.00714 -0.00016 0.00012 -0.00213 -0.00202 3.00512 D167 -1.21586 0.00010 0.00029 -0.00247 -0.00219 -1.21805 D168 -1.50509 0.00118 0.00032 0.01059 0.01091 -1.49418 D169 0.56601 -0.00054 -0.00021 0.00400 0.00378 0.56978 D170 2.69285 -0.00020 0.00006 0.00556 0.00561 2.69846 D171 2.77121 0.00125 0.00052 0.00838 0.00890 2.78011 D172 -1.44088 -0.00048 -0.00001 0.00178 0.00177 -1.43911 D173 0.68596 -0.00014 0.00026 0.00334 0.00361 0.68957 D174 0.73441 0.00113 0.00011 0.00871 0.00882 0.74322 D175 2.80551 -0.00059 -0.00042 0.00212 0.00168 2.80719 D176 -1.35084 -0.00025 -0.00015 0.00368 0.00352 -1.34732 D177 1.58228 -0.00022 -0.00155 0.01470 0.01314 1.59542 D178 -0.63727 0.00017 -0.00116 0.01641 0.01525 -0.62201 D179 -2.68453 0.00023 -0.00117 0.01544 0.01427 -2.67027 D180 2.12050 0.00095 0.00381 0.03229 0.03611 2.15661 D181 -2.06591 0.00129 0.00368 0.03030 0.03398 -2.03193 D182 0.02675 0.00084 0.00306 0.03476 0.03782 0.06457 D183 -0.01047 0.00026 0.00102 -0.01343 -0.01240 -0.02287 D184 3.06293 -0.00049 -0.00090 -0.01048 -0.01138 3.05155 D185 2.60106 -0.00083 0.00009 -0.01826 -0.01818 2.58289 D186 1.12484 0.00019 -0.00589 0.04924 0.04335 1.16819 D187 -3.07136 0.00042 -0.00583 0.04889 0.04305 -3.02831 D188 -1.02891 0.00053 -0.00604 0.04963 0.04360 -0.98531 D189 -3.07847 -0.00008 -0.00122 0.00119 -0.00003 -3.07850 D190 1.13239 -0.00007 -0.00107 0.00109 0.00002 1.13241 D191 -0.98954 0.00013 -0.00076 -0.00010 -0.00086 -0.99040 D192 1.10209 0.00002 -0.00094 -0.00061 -0.00154 1.10055 D193 -0.97024 0.00002 -0.00080 -0.00070 -0.00149 -0.97173 D194 -3.09216 0.00022 -0.00049 -0.00189 -0.00237 -3.09453 D195 -1.03622 -0.00013 -0.00119 0.00128 0.00009 -1.03613 D196 -3.10854 -0.00012 -0.00104 0.00118 0.00014 -3.10841 D197 1.05272 0.00007 -0.00073 -0.00001 -0.00074 1.05198 D198 1.03843 -0.00029 0.00047 -0.00693 -0.00646 1.03197 D199 -1.04484 -0.00013 0.00080 -0.00904 -0.00824 -1.05308 D200 -3.08436 0.00021 0.00092 -0.01018 -0.00926 -3.09363 D201 2.76946 -0.00037 -0.00046 -0.02656 -0.02702 2.74243 D202 -0.43710 0.00024 0.00155 0.00080 0.00234 -0.43475 D203 -1.46097 -0.00026 -0.00043 -0.02572 -0.02615 -1.48712 D204 1.61566 0.00034 0.00157 0.00165 0.00322 1.61888 D205 0.61001 -0.00036 -0.00050 -0.02418 -0.02468 0.58533 D206 -2.59654 0.00025 0.00150 0.00318 0.00469 -2.59185 D207 2.96532 0.00001 -0.00014 0.00249 0.00235 2.96768 D208 0.90169 0.00000 0.00003 0.00136 0.00139 0.90308 D209 -1.12132 0.00000 -0.00020 0.00141 0.00122 -1.12010 D210 0.93367 0.00000 -0.00034 0.00297 0.00263 0.93629 D211 -1.12997 -0.00001 -0.00017 0.00184 0.00167 -1.12830 D212 3.13021 -0.00001 -0.00040 0.00189 0.00149 3.13170 D213 -1.21401 0.00007 0.00015 0.00034 0.00048 -1.21353 D214 3.00554 0.00006 0.00032 -0.00079 -0.00047 3.00506 D215 0.98253 0.00006 0.00009 -0.00074 -0.00065 0.98188 D216 -1.02381 0.00002 0.00006 0.00466 0.00472 -1.01909 D217 -3.11648 0.00001 -0.00014 0.00506 0.00492 -3.11155 D218 1.06291 -0.00004 -0.00010 0.00546 0.00536 1.06826 D219 -2.91285 0.00003 -0.00045 0.00469 0.00424 -2.90861 D220 -0.81533 0.00001 -0.00022 0.00310 0.00288 -0.81244 D221 1.22190 -0.00002 -0.00035 0.00330 0.00295 1.22485 D222 -0.88031 0.00007 0.00013 -0.01063 -0.01049 -0.89080 D223 1.18551 0.00006 0.00000 -0.01222 -0.01222 1.17329 D224 -3.05611 0.00006 0.00034 -0.01526 -0.01491 -3.07102 D225 1.17537 0.00008 0.00023 -0.01118 -0.01095 1.16441 D226 -3.04200 0.00006 0.00010 -0.01278 -0.01268 -3.05469 D227 -1.00044 0.00007 0.00044 -0.01581 -0.01537 -1.01581 D228 -3.05213 0.00003 0.00016 -0.00942 -0.00926 -3.06139 D229 -0.98632 0.00002 0.00003 -0.01101 -0.01099 -0.99730 D230 1.05525 0.00002 0.00037 -0.01405 -0.01368 1.04157 D231 -0.87104 -0.00004 0.00078 -0.00639 -0.00560 -0.87664 D232 1.29803 0.00000 0.00076 -0.00966 -0.00890 1.28913 D233 -2.90844 -0.00005 0.00049 -0.00635 -0.00585 -2.91430 D234 -1.17602 -0.00001 0.00042 0.01437 0.01479 -1.16123 D235 0.90332 0.00008 0.00049 0.01044 0.01093 0.91425 D236 3.02240 0.00012 0.00075 0.01018 0.01092 3.03333 D237 3.03983 0.00005 0.00061 0.01654 0.01715 3.05698 D238 -1.16401 0.00014 0.00067 0.01261 0.01329 -1.15072 D239 0.95507 0.00017 0.00093 0.01235 0.01328 0.96836 D240 1.01317 0.00037 0.00032 0.02045 0.02077 1.03393 D241 3.09251 0.00045 0.00038 0.01652 0.01690 3.10941 D242 -1.07159 0.00049 0.00064 0.01626 0.01690 -1.05469 D243 1.35269 0.00019 0.00146 -0.00173 -0.00027 1.35242 D244 -0.81458 0.00014 0.00160 -0.00383 -0.00223 -0.81682 D245 -2.86474 0.00029 0.00153 -0.00271 -0.00118 -2.86592 D246 3.10214 0.00029 0.00070 0.01535 0.01606 3.11820 D247 0.02663 -0.00034 -0.00134 -0.01246 -0.01380 0.01283 D248 -1.05585 0.00002 -0.00009 0.00120 0.00112 -1.05474 D249 1.05438 -0.00001 -0.00009 0.00096 0.00087 1.05525 D250 3.13930 0.00000 -0.00009 0.00108 0.00098 3.14028 Item Value Threshold Converged? Maximum Force 0.002504 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.253136 0.001800 NO RMS Displacement 0.049613 0.001200 NO Predicted change in Energy=-2.745933D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 05:12:30 2014, MaxMem= 1048576000 cpu: 4.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.558943 0.434825 1.946648 2 6 0 -4.755587 -0.533140 -0.208101 3 6 0 -6.088522 0.182896 -0.388728 4 6 0 -6.835357 0.138854 0.968581 5 6 0 -5.891903 0.411167 2.110861 6 1 0 -6.687943 -0.347172 -1.138196 7 1 0 -7.620883 0.906792 0.947860 8 1 0 -6.318080 0.561250 3.096158 9 1 0 -4.927324 -1.540414 0.181180 10 8 0 -3.956038 0.194253 0.739791 11 8 0 -3.979517 -0.556653 -1.371325 12 8 0 -5.821523 1.528260 -0.804568 13 1 0 -6.670044 1.956207 -0.999440 14 8 0 -7.520828 -1.100766 1.105853 15 1 0 -6.966470 -1.709273 1.619484 16 6 0 -3.512287 0.548251 3.032332 17 8 0 -3.689891 1.375747 4.070706 18 8 0 -2.528611 -0.154112 2.978075 19 6 0 -4.612654 2.477748 4.090706 20 1 0 -4.132772 3.246142 4.697859 21 1 0 -4.807002 2.864155 3.087395 22 1 0 -5.551617 2.177979 4.564151 23 6 0 -2.560802 -1.519385 -3.079795 24 6 0 -0.890157 -0.710508 -1.534915 25 6 0 -1.347951 -1.583566 -0.343292 26 6 0 -2.485537 -2.511306 -0.813119 27 6 0 -3.415284 -1.818541 -1.815781 28 1 0 -2.619089 -2.387541 -3.740030 29 1 0 -1.733261 -0.931327 0.443877 30 1 0 -2.020789 -3.341323 -1.372052 31 1 0 -4.243073 -2.484692 -2.082005 32 1 0 -1.418914 0.243825 -1.514553 33 8 0 -1.180118 -1.356865 -2.783553 34 8 0 0.482289 -0.504323 -1.484870 35 8 0 -0.325920 -2.342040 0.282551 36 1 0 0.244472 -2.735245 -0.398084 37 8 0 -3.237343 -3.019554 0.271314 38 1 0 -2.599937 -3.291362 0.954395 39 6 0 -3.102218 -0.303375 -3.847138 40 8 0 -3.956142 -0.686256 -4.790295 41 8 0 -2.799998 0.854139 -3.611238 42 6 0 1.379754 1.706667 -1.083225 43 6 0 3.255352 0.168996 -0.700649 44 6 0 3.509116 0.303768 -2.202242 45 6 0 2.198107 0.286068 -3.025033 46 6 0 0.979419 0.681861 -2.162981 47 1 0 1.732541 2.608497 -1.602311 48 1 0 4.129841 -0.542028 -2.525577 49 1 0 2.329963 1.055858 -3.792505 50 1 0 0.190342 1.094414 -2.793896 51 1 0 2.810957 -0.799416 -0.450078 52 8 0 2.386979 1.221732 -0.219697 53 8 0 4.479149 0.332720 -0.053559 54 8 0 4.132863 1.551412 -2.470705 55 1 0 4.889728 1.624897 -1.865029 56 8 0 1.969944 -0.927196 -3.702018 57 1 0 1.445454 -1.491565 -3.111048 58 6 0 0.103715 2.127418 -0.335454 59 8 0 -0.204770 1.775328 0.898484 60 8 0 -0.717678 2.787878 -0.967215 61 6 0 0.556425 0.909760 1.802855 62 1 0 1.494604 1.381061 2.087402 63 1 0 -0.105889 0.791282 2.658981 64 1 0 0.724647 -0.059009 1.331013 65 6 0 5.787921 -1.165793 1.321507 66 6 0 7.322647 0.547009 1.924298 67 6 0 6.229133 1.628689 1.954942 68 6 0 4.854781 0.986869 2.245837 69 6 0 4.607127 -0.190863 1.286652 70 1 0 5.833885 -1.606557 2.330244 71 1 0 6.194157 2.095662 0.965381 72 1 0 4.864768 0.599240 3.270715 73 1 0 3.686692 -0.714071 1.562248 74 1 0 8.262671 0.962687 1.547383 75 8 0 7.013720 -0.506766 1.028222 76 8 0 7.465982 0.095525 3.257446 77 1 0 8.281344 -0.427088 3.320374 78 8 0 6.566524 2.650166 2.865157 79 1 0 6.802923 2.210352 3.699846 80 8 0 3.793387 1.920420 2.196503 81 1 0 3.599701 2.087760 1.256176 82 6 0 5.587340 -2.321523 0.341738 83 8 0 6.738803 -2.890895 -0.012138 84 8 0 4.490215 -2.692482 -0.031831 85 6 0 6.633815 -4.012092 -0.913798 86 1 0 6.043047 -4.810978 -0.459164 87 1 0 6.163559 -3.702178 -1.850031 88 1 0 7.658619 -4.338275 -1.086766 89 6 0 -4.559625 0.356476 -5.592501 90 1 0 -3.782669 0.959506 -6.066237 91 1 0 -5.155944 -0.166100 -6.338366 92 1 0 -5.193522 0.990570 -4.967556 93 19 0 -3.255553 2.319941 -1.388313 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0855331 0.0296167 0.0264135 Leave Link 202 at Thu Oct 23 05:12:30 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9043.5168977504 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 05:12:31 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 775 775 782 798 801 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 05:12:33 2014, MaxMem= 1048576000 cpu: 23.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 05:12:34 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= -0.001460 -0.001693 0.000223 Rot= 1.000000 0.000137 0.000315 0.000085 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.86223458513 Leave Link 401 at Thu Oct 23 05:12:53 2014, MaxMem= 1048576000 cpu: 151.9 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.06516907415 DIIS: error= 1.20D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.06516907415 IErMin= 1 ErrMin= 1.20D-03 ErrMax= 1.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-03 BMatP= 4.37D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.20D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.880 Goal= None Shift= 0.000 GapD= 0.880 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.27D-04 MaxDP=8.77D-03 OVMax= 1.06D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.27D-04 CP: 1.00D+00 E= -3496.07315287136 Delta-E= -0.007983797213 Rises=F Damp=F DIIS: error= 1.88D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07315287136 IErMin= 2 ErrMin= 1.88D-04 ErrMax= 1.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-05 BMatP= 4.37D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.88D-03 Coeff-Com: -0.538D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.537D-01 0.105D+01 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=2.71D-05 MaxDP=2.04D-03 DE=-7.98D-03 OVMax= 2.32D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.61D-05 CP: 1.00D+00 1.06D+00 E= -3496.07313766381 Delta-E= 0.000015207544 Rises=F Damp=F DIIS: error= 2.17D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07315287136 IErMin= 2 ErrMin= 1.88D-04 ErrMax= 2.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-04 BMatP= 9.26D-05 IDIUse=3 WtCom= 4.04D-01 WtEn= 5.96D-01 Coeff-Com: -0.479D-01 0.649D+00 0.399D+00 Coeff-En: 0.000D+00 0.539D+00 0.461D+00 Coeff: -0.194D-01 0.583D+00 0.436D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=1.67D-03 DE= 1.52D-05 OVMax= 2.23D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.57D-06 CP: 1.00D+00 1.08D+00 4.04D-01 E= -3496.07326107027 Delta-E= -0.000123406458 Rises=F Damp=F DIIS: error= 9.21D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07326107027 IErMin= 4 ErrMin= 9.21D-05 ErrMax= 9.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-05 BMatP= 9.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-01 0.207D+00 0.271D+00 0.541D+00 Coeff: -0.181D-01 0.207D+00 0.271D+00 0.541D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=4.55D-06 MaxDP=6.37D-04 DE=-1.23D-04 OVMax= 9.11D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.95D-06 CP: 1.00D+00 1.08D+00 4.89D-01 6.51D-01 E= -3496.07327409704 Delta-E= -0.000013026765 Rises=F Damp=F DIIS: error= 2.56D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07327409704 IErMin= 5 ErrMin= 2.56D-05 ErrMax= 2.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-06 BMatP= 1.92D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.595D-02 0.573D-01 0.128D+00 0.352D+00 0.469D+00 Coeff: -0.595D-02 0.573D-01 0.128D+00 0.352D+00 0.469D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=1.57D-04 DE=-1.30D-05 OVMax= 2.70D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.12D-07 CP: 1.00D+00 1.08D+00 5.06D-01 7.15D-01 6.21D-01 E= -3496.07327556014 Delta-E= -0.000001463100 Rises=F Damp=F DIIS: error= 4.85D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07327556014 IErMin= 6 ErrMin= 4.85D-06 ErrMax= 4.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 1.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.808D-03 0.295D-02 0.335D-01 0.118D+00 0.244D+00 0.602D+00 Coeff: -0.808D-03 0.295D-02 0.335D-01 0.118D+00 0.244D+00 0.602D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=4.56D-07 MaxDP=4.15D-05 DE=-1.46D-06 OVMax= 5.13D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.93D-07 CP: 1.00D+00 1.08D+00 5.09D-01 7.31D-01 6.58D-01 CP: 6.67D-01 E= -3496.07327563765 Delta-E= -0.000000077507 Rises=F Damp=F DIIS: error= 1.89D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07327563765 IErMin= 7 ErrMin= 1.89D-06 ErrMax= 1.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-08 BMatP= 1.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-03-0.628D-02 0.257D-02 0.224D-01 0.798D-01 0.338D+00 Coeff-Com: 0.563D+00 Coeff: 0.314D-03-0.628D-02 0.257D-02 0.224D-01 0.798D-01 0.338D+00 Coeff: 0.563D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=1.67D-05 DE=-7.75D-08 OVMax= 2.77D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.05D-07 CP: 1.00D+00 1.08D+00 5.09D-01 7.33D-01 6.68D-01 CP: 7.38D-01 6.46D-01 E= -3496.07327565026 Delta-E= -0.000000012617 Rises=F Damp=F DIIS: error= 9.96D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07327565026 IErMin= 8 ErrMin= 9.96D-07 ErrMax= 9.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-09 BMatP= 1.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-03-0.396D-02-0.137D-02 0.281D-02 0.253D-01 0.145D+00 Coeff-Com: 0.329D+00 0.504D+00 Coeff: 0.251D-03-0.396D-02-0.137D-02 0.281D-02 0.253D-01 0.145D+00 Coeff: 0.329D+00 0.504D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=6.05D-08 MaxDP=7.88D-06 DE=-1.26D-08 OVMax= 1.59D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.38D-08 CP: 1.00D+00 1.08D+00 5.09D-01 7.33D-01 6.70D-01 CP: 7.43D-01 7.01D-01 6.47D-01 E= -3496.07327565178 Delta-E= -0.000000001515 Rises=F Damp=F DIIS: error= 4.80D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07327565178 IErMin= 9 ErrMin= 4.80D-07 ErrMax= 4.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-10 BMatP= 1.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-03-0.138D-02-0.124D-02-0.197D-02 0.228D-02 0.327D-01 Coeff-Com: 0.107D+00 0.315D+00 0.548D+00 Coeff: 0.101D-03-0.138D-02-0.124D-02-0.197D-02 0.228D-02 0.327D-01 Coeff: 0.107D+00 0.315D+00 0.548D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=2.34D-08 MaxDP=2.65D-06 DE=-1.52D-09 OVMax= 4.38D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.60D-08 CP: 1.00D+00 1.08D+00 5.09D-01 7.33D-01 6.71D-01 CP: 7.48D-01 7.12D-01 7.33D-01 7.07D-01 E= -3496.07327565191 Delta-E= -0.000000000135 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07327565191 IErMin=10 ErrMin= 2.02D-07 ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-11 BMatP= 3.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-04-0.146D-03-0.484D-03-0.157D-02-0.270D-02-0.406D-02 Coeff-Com: 0.905D-02 0.106D+00 0.325D+00 0.570D+00 Coeff: 0.177D-04-0.146D-03-0.484D-03-0.157D-02-0.270D-02-0.406D-02 Coeff: 0.905D-02 0.106D+00 0.325D+00 0.570D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=8.58D-09 MaxDP=9.58D-07 DE=-1.35D-10 OVMax= 1.34D-06 SCF Done: E(RB3LYP) = -3496.07327565 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0075 KE= 3.470116029385D+03 PE=-2.625890283308D+04 EE= 1.024919663029D+04 Leave Link 502 at Thu Oct 23 05:17:28 2014, MaxMem= 1048576000 cpu: 2192.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 05:17:28 2014, MaxMem= 1048576000 cpu: 5.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 05:17:28 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 05:18:49 2014, MaxMem= 1048576000 cpu: 644.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.47602967D+00 2.26935100D-01-1.41841043D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000662227 -0.000020609 -0.000038273 2 6 0.001734542 0.000182921 -0.000836840 3 6 -0.000403234 0.000242397 -0.000368605 4 6 0.000264974 -0.000164770 -0.000222593 5 6 -0.000195332 0.000499851 -0.000028273 6 1 -0.000105758 -0.000230379 0.000274632 7 1 0.000370997 0.000344590 -0.000170960 8 1 -0.000214088 -0.000240505 0.000030523 9 1 -0.000013910 -0.000023241 0.000246810 10 8 -0.000280153 0.000117186 0.001000728 11 8 -0.000495274 -0.000839937 -0.001198393 12 8 0.000713357 0.000401091 -0.000150413 13 1 -0.000150416 -0.000370040 0.000160483 14 8 -0.000162594 -0.000742055 0.000206857 15 1 -0.000083772 -0.000038563 0.000166375 16 6 -0.000479704 -0.000386705 -0.000184474 17 8 -0.000301305 0.000011936 0.000793380 18 8 0.001310702 -0.000017549 -0.000272700 19 6 -0.000143652 0.000266225 -0.000188556 20 1 -0.000123855 0.000208805 0.000066112 21 1 -0.000052769 -0.000096135 -0.000155430 22 1 0.000052019 0.000015963 0.000062597 23 6 0.000046971 0.000891450 0.000309131 24 6 0.000126166 0.000879037 -0.000361435 25 6 0.000036585 0.000228338 0.000446827 26 6 -0.000352543 -0.000192942 -0.000213881 27 6 -0.000565796 0.000642076 0.000613364 28 1 0.000266348 -0.000137790 -0.000000253 29 1 -0.000085808 -0.000003024 0.000058088 30 1 0.000047398 -0.000001226 0.000146522 31 1 0.000062551 -0.000184995 0.000302926 32 1 -0.000593439 -0.000006669 -0.000167429 33 8 0.000557169 0.000450227 -0.000609970 34 8 0.000804674 -0.000899518 -0.001207561 35 8 -0.000468856 0.000207856 -0.000345723 36 1 0.000025691 -0.000130241 -0.000337394 37 8 -0.000498704 0.000227733 0.000264936 38 1 0.000139700 -0.000130813 0.000154435 39 6 -0.000152539 -0.000450029 0.001149063 40 8 -0.000233635 0.000229886 -0.000441187 41 8 0.000610782 0.000232495 -0.000793201 42 6 -0.000388747 0.000101483 -0.001167910 43 6 0.001372558 -0.000221726 0.000174713 44 6 -0.000145340 0.000237410 -0.000117693 45 6 -0.000506240 0.000356769 0.000469987 46 6 0.000278652 -0.000410250 0.000937089 47 1 -0.000156820 -0.000046827 0.000128247 48 1 -0.000012770 -0.000262752 0.000188421 49 1 -0.000063400 0.000442578 0.000349224 50 1 -0.000480526 -0.000140062 -0.000417661 51 1 0.000075461 -0.000018769 0.000083718 52 8 -0.000260972 0.000621110 0.000048384 53 8 -0.000215251 -0.000141535 -0.000180545 54 8 -0.000350872 -0.000092306 0.000133323 55 1 0.000096319 -0.000012937 0.000058952 56 8 -0.000493127 -0.000189061 0.000190120 57 1 -0.000291344 -0.000542697 0.000267778 58 6 0.000585791 -0.000244884 0.000794048 59 8 0.000533494 -0.000642314 0.001787337 60 8 -0.000982673 0.000457460 -0.001653893 61 6 -0.000442085 -0.001232061 -0.000525430 62 1 0.000339281 0.000010705 0.000093551 63 1 -0.000836649 0.000321646 -0.000182373 64 1 0.000250979 0.000630578 0.000336626 65 6 0.000115613 0.000031848 0.000417975 66 6 0.000263424 0.000210843 -0.000067976 67 6 -0.000351525 -0.000187275 0.000075353 68 6 -0.000447958 0.000223769 -0.000039502 69 6 0.000359537 0.000057388 -0.000052274 70 1 0.000013244 0.000111889 0.000179117 71 1 -0.000214902 0.000096319 0.000084525 72 1 0.000190727 -0.000243152 0.000166527 73 1 -0.000153324 -0.000097138 -0.000092752 74 1 -0.000056249 -0.000004038 -0.000134506 75 8 0.000210399 -0.000291813 0.000188705 76 8 -0.000198199 -0.000355334 -0.000120444 77 1 -0.000009461 -0.000036690 -0.000000584 78 8 0.000138810 0.000189843 0.000103472 79 1 -0.000027193 -0.000044907 -0.000049797 80 8 0.000564206 0.000494255 -0.000078524 81 1 -0.000135882 -0.000003434 0.000032504 82 6 -0.000302190 0.001033631 -0.001775994 83 8 0.000077895 -0.000570507 0.000265821 84 8 0.000173975 -0.000346863 0.000715323 85 6 0.000023324 0.000117606 0.000224219 86 1 0.000010369 -0.000043132 -0.000040709 87 1 -0.000018690 0.000028842 -0.000016508 88 1 -0.000006108 -0.000031218 -0.000009899 89 6 0.000088867 -0.000211021 -0.000063939 90 1 -0.000026367 -0.000016452 -0.000033938 91 1 -0.000047162 0.000068946 -0.000059592 92 1 0.000033778 0.000003284 -0.000020499 93 19 0.000149604 -0.000139379 0.000247636 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787337 RMS 0.000436871 Leave Link 716 at Thu Oct 23 05:18:49 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005291559 RMS 0.000518845 Search for a local minimum. Step number 27 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .51884D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 23 24 22 25 26 27 DE= -1.01D-04 DEPred=-2.75D-04 R= 3.66D-01 Trust test= 3.66D-01 RLast= 2.00D-01 DXMaxT set to 2.52D-01 ITU= 0 1 0 -1 -1 1 1 1 0 1 0 -1 1 0 -1 0 -1 1 1 0 ITU= -1 0 0 0 -1 1 0 Eigenvalues --- 0.00282 0.00309 0.00333 0.00364 0.00410 Eigenvalues --- 0.00489 0.00532 0.00553 0.00669 0.00740 Eigenvalues --- 0.00819 0.00872 0.00937 0.00957 0.01183 Eigenvalues --- 0.01216 0.01296 0.01383 0.01424 0.01495 Eigenvalues --- 0.01501 0.01503 0.01512 0.01539 0.01551 Eigenvalues --- 0.01567 0.01654 0.01666 0.01694 0.01704 Eigenvalues --- 0.01714 0.01719 0.01730 0.01880 0.01999 Eigenvalues --- 0.02065 0.02212 0.02261 0.02296 0.02485 Eigenvalues --- 0.02656 0.02807 0.03033 0.03125 0.03193 Eigenvalues --- 0.03276 0.03306 0.03681 0.03847 0.04173 Eigenvalues --- 0.04198 0.04289 0.04333 0.04393 0.04529 Eigenvalues --- 0.04537 0.04592 0.04713 0.04820 0.04844 Eigenvalues --- 0.04882 0.04934 0.04977 0.05115 0.05183 Eigenvalues --- 0.05225 0.05284 0.05323 0.05391 0.05528 Eigenvalues --- 0.05548 0.05693 0.05730 0.05845 0.06014 Eigenvalues --- 0.06119 0.06258 0.06354 0.06557 0.06667 Eigenvalues --- 0.06738 0.06777 0.06932 0.06992 0.07055 Eigenvalues --- 0.07068 0.07150 0.07202 0.07280 0.07478 Eigenvalues --- 0.07777 0.07791 0.07992 0.08375 0.08512 Eigenvalues --- 0.08621 0.09177 0.09556 0.09718 0.10147 Eigenvalues --- 0.10296 0.10341 0.10368 0.10507 0.10612 Eigenvalues --- 0.10785 0.10789 0.10822 0.11062 0.11312 Eigenvalues --- 0.11435 0.11693 0.11857 0.12730 0.13940 Eigenvalues --- 0.14658 0.15062 0.15254 0.15414 0.15805 Eigenvalues --- 0.15915 0.15929 0.15988 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16005 0.16007 0.16013 0.16028 Eigenvalues --- 0.16053 0.16127 0.16155 0.16236 0.16456 Eigenvalues --- 0.16668 0.17102 0.17277 0.17699 0.18150 Eigenvalues --- 0.18185 0.18540 0.18903 0.19193 0.19482 Eigenvalues --- 0.19571 0.19939 0.20000 0.20145 0.20410 Eigenvalues --- 0.20823 0.21422 0.22286 0.22721 0.23126 Eigenvalues --- 0.23601 0.24128 0.24429 0.24762 0.24845 Eigenvalues --- 0.24903 0.24937 0.24997 0.25000 0.25047 Eigenvalues --- 0.25109 0.25206 0.25463 0.25527 0.25823 Eigenvalues --- 0.25990 0.26164 0.26360 0.26548 0.26627 Eigenvalues --- 0.26701 0.27025 0.27292 0.27511 0.27805 Eigenvalues --- 0.28406 0.29051 0.29477 0.30245 0.30940 Eigenvalues --- 0.31103 0.31310 0.31398 0.31440 0.31476 Eigenvalues --- 0.31597 0.31638 0.31698 0.31784 0.31820 Eigenvalues --- 0.31842 0.31892 0.31927 0.31931 0.32002 Eigenvalues --- 0.32016 0.32093 0.32125 0.32304 0.33204 Eigenvalues --- 0.33680 0.33780 0.34036 0.34062 0.34158 Eigenvalues --- 0.34177 0.34225 0.34227 0.34231 0.34260 Eigenvalues --- 0.34443 0.34462 0.34522 0.37397 0.39536 Eigenvalues --- 0.39900 0.40068 0.40772 0.40926 0.41235 Eigenvalues --- 0.41396 0.41699 0.42292 0.42405 0.43240 Eigenvalues --- 0.43338 0.43447 0.43528 0.43653 0.43787 Eigenvalues --- 0.44329 0.45079 0.45300 0.45575 0.45721 Eigenvalues --- 0.45833 0.45943 0.46189 0.46691 0.47380 Eigenvalues --- 0.49898 0.52121 0.53035 0.54033 0.54330 Eigenvalues --- 0.56374 0.56402 0.57644 0.57691 0.57786 Eigenvalues --- 0.57841 0.58031 0.58084 0.58188 0.58259 Eigenvalues --- 0.62359 0.81267 0.96181 0.96544 0.98644 Eigenvalues --- 1.05969 1.88672 3.62829 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 RFO step: Lambda=-1.86572854D-04. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 3.00D-04 SmlDif= 1.00D-05 RMS Error= 0.8590265131D-03 NUsed= 3 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.60543 0.41463 -0.02006 Iteration 1 RMS(Cart)= 0.02346879 RMS(Int)= 0.00010671 Iteration 2 RMS(Cart)= 0.00022584 RMS(Int)= 0.00000957 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000957 ITry= 1 IFail=0 DXMaxC= 1.16D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53837 0.00031 0.00007 0.00009 0.00015 2.53852 R2 2.58960 -0.00019 0.00065 -0.00078 -0.00013 2.58946 R3 2.85784 0.00027 -0.00011 -0.00009 -0.00020 2.85764 R4 2.87962 -0.00057 -0.00079 0.00045 -0.00033 2.87928 R5 2.06632 0.00011 0.00018 -0.00026 -0.00009 2.06623 R6 2.71679 0.00105 0.00039 0.00064 0.00102 2.71781 R7 2.64287 -0.00102 -0.00035 0.00047 0.00012 2.64299 R8 2.92877 -0.00011 -0.00036 -0.00003 -0.00040 2.92837 R9 2.07180 -0.00002 0.00019 -0.00030 -0.00011 2.07169 R10 2.70846 0.00014 0.00006 -0.00020 -0.00014 2.70832 R11 2.84657 -0.00002 -0.00034 0.00006 -0.00028 2.84629 R12 2.07630 -0.00002 0.00020 -0.00037 -0.00017 2.07613 R13 2.68937 0.00083 0.00013 0.00063 0.00076 2.69014 R14 2.04838 0.00008 0.00004 0.00001 0.00005 2.04843 R15 2.74385 -0.00172 -0.00102 0.00009 -0.00093 2.74292 R16 1.83323 -0.00006 -0.00008 -0.00002 -0.00010 1.83313 R17 1.83353 0.00006 -0.00004 0.00005 0.00000 1.83353 R18 2.53147 0.00078 0.00103 -0.00074 0.00029 2.53176 R19 2.28639 0.00109 0.00008 0.00032 0.00041 2.28680 R20 2.71641 0.00047 0.00015 0.00032 0.00047 2.71687 R21 2.06089 0.00013 0.00003 0.00021 0.00024 2.06113 R22 2.06466 0.00012 0.00014 -0.00008 0.00006 2.06472 R23 2.06635 -0.00002 0.00002 -0.00008 -0.00006 2.06628 R24 2.93812 0.00055 0.00054 -0.00020 0.00034 2.93846 R25 2.06405 0.00009 0.00023 -0.00017 0.00007 2.06411 R26 2.68611 -0.00018 -0.00006 -0.00045 -0.00050 2.68561 R27 2.90344 -0.00006 0.00025 -0.00032 -0.00007 2.90337 R28 2.92253 -0.00058 0.00036 -0.00006 0.00030 2.92283 R29 2.06210 0.00028 0.00004 0.00026 0.00030 2.06240 R30 2.71289 0.00014 -0.00006 -0.00102 -0.00109 2.71181 R31 2.62436 -0.00114 -0.00036 0.00001 -0.00035 2.62400 R32 2.91260 -0.00122 0.00009 -0.00005 0.00004 2.91263 R33 2.06449 0.00007 0.00023 -0.00016 0.00007 2.06455 R34 2.68015 -0.00066 -0.00018 -0.00043 -0.00061 2.67954 R35 2.89670 -0.00078 -0.00035 0.00052 0.00016 2.89686 R36 2.08498 -0.00005 -0.00001 -0.00005 -0.00006 2.08492 R37 2.67216 0.00048 0.00034 0.00022 0.00056 2.67272 R38 2.06998 -0.00001 0.00023 -0.00037 -0.00014 2.06983 R39 2.74759 -0.00228 -0.00120 -0.00008 -0.00127 2.74632 R40 1.83529 0.00030 0.00007 0.00005 0.00012 1.83541 R41 1.83874 0.00023 -0.00003 0.00016 0.00014 1.83888 R42 2.51080 0.00053 0.00070 -0.00052 0.00018 2.51098 R43 2.30425 0.00022 -0.00007 0.00010 0.00003 2.30427 R44 2.73522 -0.00002 -0.00022 0.00013 -0.00009 2.73513 R45 2.91310 -0.00037 0.00000 -0.00020 -0.00021 2.91290 R46 2.07630 -0.00015 0.00003 -0.00015 -0.00011 2.07618 R47 2.66936 0.00053 0.00002 0.00041 0.00042 2.66979 R48 2.90580 0.00054 -0.00014 -0.00006 -0.00020 2.90560 R49 2.88908 -0.00014 -0.00032 0.00048 0.00017 2.88925 R50 2.06845 0.00001 0.00000 0.00009 0.00009 2.06854 R51 2.73432 0.00081 0.00036 -0.00054 -0.00017 2.73416 R52 2.63426 -0.00008 0.00067 -0.00138 -0.00071 2.63355 R53 2.92514 0.00015 -0.00023 0.00059 0.00036 2.92550 R54 2.07458 0.00014 0.00035 -0.00043 -0.00007 2.07451 R55 2.68431 -0.00024 0.00006 -0.00049 -0.00044 2.68387 R56 2.91838 -0.00192 -0.00086 -0.00155 -0.00241 2.91597 R57 2.06921 0.00006 0.00013 -0.00006 0.00007 2.06928 R58 2.66067 0.00054 0.00010 0.00053 0.00063 2.66130 R59 2.06222 0.00054 0.00062 -0.00018 0.00044 2.06267 R60 2.72978 -0.00008 -0.00029 0.00036 0.00007 2.72985 R61 1.83711 0.00011 0.00000 -0.00006 -0.00005 1.83706 R62 1.83493 0.00064 0.00003 0.00043 0.00045 1.83538 R63 2.49396 0.00169 0.00067 -0.00024 0.00043 2.49439 R64 2.32215 0.00175 0.00060 -0.00018 0.00043 2.32258 R65 6.66253 -0.00022 0.00235 0.00524 0.00756 6.67009 R66 2.76863 -0.00037 -0.00097 0.00118 0.00021 2.76885 R67 4.94123 -0.00001 0.00091 -0.00908 -0.00815 4.93308 R68 2.05561 0.00032 -0.00021 0.00120 0.00099 2.05660 R69 2.05768 0.00033 0.00007 -0.00008 0.00000 2.05767 R70 2.06097 -0.00067 0.00009 -0.00096 -0.00087 2.06010 R71 2.89441 0.00003 -0.00006 0.00068 0.00061 2.89503 R72 2.08208 0.00012 0.00022 -0.00014 0.00008 2.08215 R73 2.68774 -0.00018 -0.00008 -0.00029 -0.00038 2.68737 R74 2.88819 0.00029 0.00001 0.00060 0.00060 2.88879 R75 2.90720 0.00030 0.00005 0.00083 0.00087 2.90807 R76 2.06879 -0.00001 0.00007 -0.00004 0.00003 2.06883 R77 2.67837 -0.00027 -0.00004 -0.00024 -0.00028 2.67809 R78 2.67359 0.00000 -0.00004 -0.00015 -0.00020 2.67339 R79 2.91863 -0.00026 0.00003 -0.00023 -0.00020 2.91843 R80 2.06881 -0.00003 0.00013 -0.00021 -0.00008 2.06873 R81 2.66293 0.00016 0.00034 -0.00051 -0.00017 2.66276 R82 2.90823 0.00043 0.00052 -0.00035 0.00017 2.90840 R83 2.07072 0.00025 0.00031 -0.00008 0.00022 2.07095 R84 2.67282 0.00000 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0.25934 0.00031 -0.00038 0.00700 0.00662 0.26596 D162 -1.70927 0.00005 0.00006 0.00432 0.00438 -1.70490 D163 0.32738 -0.00011 -0.00041 0.00411 0.00369 0.33108 D164 2.36060 0.00046 -0.00032 0.00772 0.00740 2.36800 D165 0.88088 -0.00016 -0.00039 0.00180 0.00141 0.88229 D166 3.00512 0.00008 0.00078 0.00054 0.00133 3.00645 D167 -1.21805 0.00012 0.00083 0.00072 0.00155 -1.21650 D168 -1.49418 -0.00041 -0.00434 -0.00639 -0.01073 -1.50491 D169 0.56978 -0.00027 -0.00146 -0.00535 -0.00681 0.56297 D170 2.69846 -0.00003 -0.00222 -0.00358 -0.00580 2.69266 D171 2.78011 -0.00017 -0.00357 -0.00753 -0.01110 2.76901 D172 -1.43911 -0.00004 -0.00070 -0.00649 -0.00719 -1.44629 D173 0.68957 0.00021 -0.00145 -0.00472 -0.00617 0.68340 D174 0.74322 -0.00023 -0.00349 -0.00891 -0.01240 0.73082 D175 2.80719 -0.00009 -0.00061 -0.00787 -0.00849 2.79871 D176 -1.34732 0.00016 -0.00137 -0.00610 -0.00748 -1.35479 D177 1.59542 -0.00006 -0.00500 0.00548 0.00048 1.59590 D178 -0.62201 -0.00016 -0.00588 0.00746 0.00158 -0.62043 D179 -2.67027 0.00011 -0.00549 0.00826 0.00277 -2.66749 D180 2.15661 -0.00077 -0.01471 0.01000 -0.00470 2.15190 D181 -2.03193 -0.00085 -0.01385 0.00841 -0.00543 -2.03736 D182 0.06457 -0.00050 -0.01529 0.01250 -0.00279 0.06178 D183 -0.02287 -0.00007 0.00477 -0.01032 -0.00555 -0.02842 D184 3.05155 -0.00069 0.00460 -0.02105 -0.01647 3.03508 D185 2.58289 -0.00026 0.00716 -0.01156 -0.00438 2.57850 D186 1.16819 0.00038 -0.01640 0.03924 0.02284 1.19103 D187 -3.02831 0.00025 -0.01629 0.03903 0.02274 -3.00556 D188 -0.98531 0.00012 -0.01648 0.03904 0.02256 -0.96276 D189 -3.07850 0.00021 0.00016 -0.00309 -0.00294 -3.08144 D190 1.13241 -0.00016 0.00012 -0.00393 -0.00381 1.12860 D191 -0.99040 -0.00016 0.00043 -0.00490 -0.00447 -0.99486 D192 1.10055 0.00013 0.00072 -0.00309 -0.00237 1.09817 D193 -0.97173 -0.00024 0.00069 -0.00393 -0.00325 -0.97498 D194 -3.09453 -0.00023 0.00099 -0.00490 -0.00391 -3.09844 D195 -1.03613 0.00018 0.00011 -0.00314 -0.00303 -1.03916 D196 -3.10841 -0.00019 0.00007 -0.00397 -0.00390 -3.11231 D197 1.05198 -0.00019 0.00038 -0.00494 -0.00456 1.04741 D198 1.03197 0.00017 0.00249 -0.00237 0.00013 1.03210 D199 -1.05308 0.00007 0.00315 -0.00281 0.00034 -1.05274 D200 -3.09363 -0.00007 0.00354 -0.00314 0.00041 -3.09322 D201 2.74243 0.00047 0.01072 -0.00234 0.00838 2.75081 D202 -0.43475 -0.00029 -0.00111 -0.02049 -0.02160 -0.45635 D203 -1.48712 0.00034 0.01037 -0.00199 0.00838 -1.47874 D204 1.61888 -0.00042 -0.00146 -0.02015 -0.02160 1.59728 D205 0.58533 0.00035 0.00980 -0.00178 0.00802 0.59335 D206 -2.59185 -0.00041 -0.00203 -0.01993 -0.02196 -2.61382 D207 2.96768 0.00000 -0.00091 0.00168 0.00077 2.96844 D208 0.90308 0.00000 -0.00055 0.00118 0.00063 0.90371 D209 -1.12010 0.00000 -0.00046 0.00160 0.00114 -1.11896 D210 0.93629 -0.00007 -0.00099 0.00100 0.00001 0.93630 D211 -1.12830 -0.00007 -0.00064 0.00051 -0.00013 -1.12843 D212 3.13170 -0.00007 -0.00054 0.00092 0.00038 3.13208 D213 -1.21353 0.00025 -0.00021 0.00247 0.00226 -1.21127 D214 3.00506 0.00025 0.00015 0.00198 0.00212 3.00719 D215 0.98188 0.00024 0.00025 0.00239 0.00263 0.98451 D216 -1.01909 0.00013 -0.00187 0.00333 0.00146 -1.01763 D217 -3.11155 0.00006 -0.00193 0.00244 0.00052 -3.11104 D218 1.06826 0.00010 -0.00210 0.00241 0.00031 1.06858 D219 -2.90861 -0.00002 -0.00162 0.00257 0.00096 -2.90765 D220 -0.81244 0.00008 -0.00111 0.00305 0.00194 -0.81051 D221 1.22485 -0.00013 -0.00112 0.00236 0.00124 1.22609 D222 -0.89080 0.00025 0.00412 -0.00565 -0.00153 -0.89232 D223 1.17329 -0.00007 0.00482 -0.00854 -0.00372 1.16957 D224 -3.07102 -0.00020 0.00584 -0.01039 -0.00455 -3.07557 D225 1.16441 0.00036 0.00429 -0.00512 -0.00083 1.16358 D226 -3.05469 0.00004 0.00499 -0.00802 -0.00302 -3.05771 D227 -1.01581 -0.00009 0.00601 -0.00987 -0.00385 -1.01966 D228 -3.06139 0.00030 0.00363 -0.00515 -0.00152 -3.06291 D229 -0.99730 -0.00001 0.00433 -0.00805 -0.00372 -1.00102 D230 1.04157 -0.00014 0.00535 -0.00990 -0.00454 1.03703 D231 -0.87664 0.00002 0.00212 -0.00652 -0.00441 -0.88105 D232 1.28913 0.00003 0.00342 -0.00781 -0.00439 1.28474 D233 -2.91430 -0.00006 0.00225 -0.00704 -0.00479 -2.91908 D234 -1.16123 0.00003 -0.00589 0.01030 0.00441 -1.15682 D235 0.91425 -0.00010 -0.00437 0.00755 0.00318 0.91743 D236 3.03333 -0.00017 -0.00440 0.00703 0.00263 3.03596 D237 3.05698 0.00020 -0.00684 0.01363 0.00679 3.06378 D238 -1.15072 0.00007 -0.00532 0.01088 0.00556 -1.14516 D239 0.96836 0.00000 -0.00535 0.01036 0.00501 0.97337 D240 1.03393 -0.00016 -0.00823 0.01451 0.00627 1.04021 D241 3.10941 -0.00029 -0.00671 0.01175 0.00504 3.11445 D242 -1.05469 -0.00035 -0.00675 0.01124 0.00449 -1.05020 D243 1.35242 0.00014 -0.00007 -0.00041 -0.00047 1.35195 D244 -0.81682 0.00007 0.00069 -0.00189 -0.00120 -0.81801 D245 -2.86592 -0.00005 0.00028 -0.00184 -0.00156 -2.86748 D246 3.11820 -0.00043 -0.00642 -0.00937 -0.01579 3.10241 D247 0.01283 0.00035 0.00561 0.00910 0.01470 0.02753 D248 -1.05474 0.00001 -0.00043 0.00082 0.00039 -1.05435 D249 1.05525 0.00000 -0.00033 0.00075 0.00041 1.05567 D250 3.14028 -0.00001 -0.00038 0.00073 0.00035 3.14063 Item Value Threshold Converged? Maximum Force 0.005292 0.000450 NO RMS Force 0.000519 0.000300 NO Maximum Displacement 0.115647 0.001800 NO RMS Displacement 0.023469 0.001200 NO Predicted change in Energy=-1.917474D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 05:18:50 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.556250 0.432552 1.946827 2 6 0 -4.751521 -0.533490 -0.210219 3 6 0 -6.092207 0.169747 -0.382075 4 6 0 -6.832806 0.111183 0.977860 5 6 0 -5.888284 0.394405 2.116404 6 1 0 -6.689431 -0.363245 -1.131138 7 1 0 -7.627809 0.869287 0.961801 8 1 0 -6.311834 0.540687 3.103434 9 1 0 -4.912723 -1.543530 0.176259 10 8 0 -3.954727 0.197101 0.738351 11 8 0 -3.983953 -0.547808 -1.379295 12 8 0 -5.840330 1.519976 -0.791280 13 1 0 -6.694407 1.938796 -0.981390 14 8 0 -7.500723 -1.138460 1.114975 15 1 0 -6.938063 -1.739876 1.627932 16 6 0 -3.508969 0.560949 3.030091 17 8 0 -3.697759 1.387548 4.067406 18 8 0 -2.507642 -0.115610 2.966779 19 6 0 -4.633597 2.478873 4.082211 20 1 0 -4.157044 3.263441 4.671259 21 1 0 -4.845829 2.846497 3.075435 22 1 0 -5.562465 2.173952 4.571924 23 6 0 -2.561450 -1.502053 -3.090272 24 6 0 -0.896232 -0.710816 -1.532954 25 6 0 -1.358742 -1.593150 -0.349805 26 6 0 -2.499555 -2.511532 -0.830142 27 6 0 -3.422058 -1.807355 -1.831675 28 1 0 -2.618266 -2.366786 -3.755168 29 1 0 -1.740361 -0.947218 0.444380 30 1 0 -2.036965 -3.340023 -1.393053 31 1 0 -4.251692 -2.468007 -2.105441 32 1 0 -1.423837 0.244211 -1.507391 33 8 0 -1.181669 -1.346199 -2.787591 34 8 0 0.476619 -0.509678 -1.478818 35 8 0 -0.340259 -2.363781 0.266156 36 1 0 0.226961 -2.751884 -0.420121 37 8 0 -3.257618 -3.023706 0.248457 38 1 0 -2.623785 -3.302308 0.932227 39 6 0 -3.094152 -0.281047 -3.855706 40 8 0 -3.955223 -0.656432 -4.795506 41 8 0 -2.773793 0.873168 -3.627631 42 6 0 1.375045 1.703439 -1.074928 43 6 0 3.258126 0.173859 -0.695220 44 6 0 3.504854 0.304474 -2.198442 45 6 0 2.190319 0.278497 -3.015733 46 6 0 0.974537 0.677416 -2.153307 47 1 0 1.720332 2.606883 -1.596120 48 1 0 4.127428 -0.540169 -2.521100 49 1 0 2.316734 1.043588 -3.788853 50 1 0 0.184986 1.089206 -2.784532 51 1 0 2.816202 -0.794471 -0.439800 52 8 0 2.390033 1.227178 -0.215304 53 8 0 4.483711 0.340930 -0.053196 54 8 0 4.121732 1.553772 -2.473773 55 1 0 4.881552 1.632087 -1.872464 56 8 0 1.960039 -0.941639 -3.680226 57 1 0 1.437732 -1.501557 -3.082730 58 6 0 0.101130 2.119836 -0.321337 59 8 0 -0.200996 1.762995 0.913051 60 8 0 -0.728483 2.770722 -0.952737 61 6 0 0.565513 0.890524 1.806417 62 1 0 1.496331 1.369939 2.103321 63 1 0 -0.102003 0.750958 2.655293 64 1 0 0.748491 -0.068066 1.320550 65 6 0 5.793685 -1.154894 1.321742 66 6 0 7.338874 0.555085 1.901369 67 6 0 6.248998 1.640973 1.935767 68 6 0 4.875329 1.005313 2.242422 69 6 0 4.616361 -0.175182 1.289498 70 1 0 5.846274 -1.588567 2.333270 71 1 0 6.206285 2.103169 0.944316 72 1 0 4.895495 0.620158 3.268210 73 1 0 3.695726 -0.694346 1.572177 74 1 0 8.277306 0.965296 1.514578 75 8 0 7.019638 -0.503059 1.014334 76 8 0 7.490180 0.108559 3.235195 77 1 0 8.304555 -0.415916 3.294795 78 8 0 6.598360 2.666336 2.836914 79 1 0 6.837089 2.230952 3.673222 80 8 0 3.816582 1.942504 2.203413 81 1 0 3.612231 2.110684 1.265477 82 6 0 5.580074 -2.317129 0.351975 83 8 0 6.725530 -2.900233 0.000802 84 8 0 4.477495 -2.699884 0.007563 85 6 0 6.607105 -4.040411 -0.874876 86 1 0 6.016025 -4.825976 -0.397966 87 1 0 6.130635 -3.748568 -1.813788 88 1 0 7.628675 -4.375939 -1.049163 89 6 0 -4.542688 0.389989 -5.604679 90 1 0 -3.756693 0.974091 -6.087170 91 1 0 -5.151748 -0.127992 -6.343474 92 1 0 -5.162066 1.041520 -4.983236 93 19 0 -3.265773 2.314055 -1.362841 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0855746 0.0295739 0.0264048 Leave Link 202 at Thu Oct 23 05:18:50 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9043.1855503892 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 05:18:50 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 751 763 782 786 791 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 05:18:53 2014, MaxMem= 1048576000 cpu: 23.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 05:18:53 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= 0.000495 0.001905 0.001678 Rot= 1.000000 -0.000103 -0.000161 -0.000066 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.86181077029 Leave Link 401 at Thu Oct 23 05:19:12 2014, MaxMem= 1048576000 cpu: 150.8 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07038298451 DIIS: error= 8.24D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07038298451 IErMin= 1 ErrMin= 8.24D-04 ErrMax= 8.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-03 BMatP= 1.64D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.24D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.879 Goal= None Shift= 0.000 RMSDP=8.02D-05 MaxDP=7.11D-03 OVMax= 7.12D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.02D-05 CP: 1.00D+00 E= -3496.07340724298 Delta-E= -0.003024258467 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07340724298 IErMin= 2 ErrMin= 1.05D-04 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-05 BMatP= 1.64D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: -0.550D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.549D-01 0.105D+01 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.63D-05 MaxDP=1.80D-03 DE=-3.02D-03 OVMax= 2.17D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.54D-05 CP: 1.00D+00 1.06D+00 E= -3496.07339046907 Delta-E= 0.000016773909 Rises=F Damp=F DIIS: error= 1.93D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07340724298 IErMin= 2 ErrMin= 1.05D-04 ErrMax= 1.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-05 BMatP= 3.83D-05 IDIUse=3 WtCom= 4.19D-01 WtEn= 5.81D-01 Coeff-Com: -0.504D-01 0.670D+00 0.380D+00 Coeff-En: 0.000D+00 0.591D+00 0.409D+00 Coeff: -0.211D-01 0.624D+00 0.397D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=1.61D-03 DE= 1.68D-05 OVMax= 2.08D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.61D-06 CP: 1.00D+00 1.08D+00 3.68D-01 E= -3496.07345247568 Delta-E= -0.000062006609 Rises=F Damp=F DIIS: error= 6.00D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07345247568 IErMin= 4 ErrMin= 6.00D-05 ErrMax= 6.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-06 BMatP= 3.83D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-01 0.187D+00 0.235D+00 0.595D+00 Coeff: -0.172D-01 0.187D+00 0.235D+00 0.595D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=4.48D-04 DE=-6.20D-05 OVMax= 6.83D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.78D-06 CP: 1.00D+00 1.08D+00 4.66D-01 7.06D-01 E= -3496.07345680547 Delta-E= -0.000004329793 Rises=F Damp=F DIIS: error= 1.87D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07345680547 IErMin= 5 ErrMin= 1.87D-05 ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-07 BMatP= 6.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.598D-02 0.541D-01 0.114D+00 0.384D+00 0.454D+00 Coeff: -0.598D-02 0.541D-01 0.114D+00 0.384D+00 0.454D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=9.74D-07 MaxDP=1.02D-04 DE=-4.33D-06 OVMax= 1.84D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.38D-07 CP: 1.00D+00 1.08D+00 4.75D-01 7.72D-01 5.86D-01 E= -3496.07345739385 Delta-E= -0.000000588378 Rises=F Damp=F DIIS: error= 4.84D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07345739385 IErMin= 6 ErrMin= 4.84D-06 ErrMax= 4.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-08 BMatP= 8.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.466D-03-0.174D-02 0.230D-01 0.109D+00 0.219D+00 0.651D+00 Coeff: -0.466D-03-0.174D-02 0.230D-01 0.109D+00 0.219D+00 0.651D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.82D-07 MaxDP=3.77D-05 DE=-5.88D-07 OVMax= 5.59D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.03D-07 CP: 1.00D+00 1.08D+00 4.77D-01 7.87D-01 6.31D-01 CP: 7.04D-01 E= -3496.07345741604 Delta-E= -0.000000022192 Rises=F Damp=F DIIS: error= 3.08D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07345741604 IErMin= 7 ErrMin= 3.08D-06 ErrMax= 3.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 3.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.461D-03-0.857D-02 0.102D-02 0.245D-01 0.884D-01 0.426D+00 Coeff-Com: 0.469D+00 Coeff: 0.461D-03-0.857D-02 0.102D-02 0.245D-01 0.884D-01 0.426D+00 Coeff: 0.469D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=1.59D-05 DE=-2.22D-08 OVMax= 2.44D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.19D-08 CP: 1.00D+00 1.08D+00 4.77D-01 7.88D-01 6.40D-01 CP: 7.80D-01 5.63D-01 E= -3496.07345742458 Delta-E= -0.000000008540 Rises=F Damp=F DIIS: error= 8.99D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07345742458 IErMin= 8 ErrMin= 8.99D-07 ErrMax= 8.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.92D-10 BMatP= 1.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-03-0.498D-02-0.189D-02 0.250D-02 0.278D-01 0.179D+00 Coeff-Com: 0.279D+00 0.517D+00 Coeff: 0.325D-03-0.498D-02-0.189D-02 0.250D-02 0.278D-01 0.179D+00 Coeff: 0.279D+00 0.517D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=4.01D-08 MaxDP=4.34D-06 DE=-8.54D-09 OVMax= 6.20D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.85D-08 CP: 1.00D+00 1.08D+00 4.77D-01 7.88D-01 6.43D-01 CP: 7.93D-01 6.07D-01 6.47D-01 E= -3496.07345742479 Delta-E= -0.000000000209 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07345742479 IErMin= 9 ErrMin= 1.87D-07 ErrMax= 1.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.42D-11 BMatP= 9.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.887D-04-0.114D-02-0.100D-02-0.232D-02 0.633D-03 0.250D-01 Coeff-Com: 0.689D-01 0.273D+00 0.637D+00 Coeff: 0.887D-04-0.114D-02-0.100D-02-0.232D-02 0.633D-03 0.250D-01 Coeff: 0.689D-01 0.273D+00 0.637D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=1.44D-06 DE=-2.09D-10 OVMax= 2.90D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.03D-08 CP: 1.00D+00 1.08D+00 4.77D-01 7.89D-01 6.43D-01 CP: 7.95D-01 6.20D-01 7.10D-01 7.69D-01 E= -3496.07345742547 Delta-E= -0.000000000680 Rises=F Damp=F DIIS: error= 8.39D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07345742547 IErMin=10 ErrMin= 8.39D-08 ErrMax= 8.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-11 BMatP= 9.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-04-0.174D-03-0.401D-03-0.162D-02-0.241D-02-0.332D-02 Coeff-Com: 0.129D-01 0.113D+00 0.391D+00 0.491D+00 Coeff: 0.208D-04-0.174D-03-0.401D-03-0.162D-02-0.241D-02-0.332D-02 Coeff: 0.129D-01 0.113D+00 0.391D+00 0.491D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=6.32D-09 MaxDP=8.47D-07 DE=-6.80D-10 OVMax= 1.79D-06 SCF Done: E(RB3LYP) = -3496.07345743 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0075 KE= 3.470115852924D+03 PE=-2.625821516255D+04 EE= 1.024884030181D+04 Leave Link 502 at Thu Oct 23 05:23:43 2014, MaxMem= 1048576000 cpu: 2155.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 05:23:43 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 Thu Oct 23 05:23:43 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 05:25:04 2014, MaxMem= 1048576000 cpu: 644.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.52573607D+00 2.14525132D-01-1.38294131D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000210390 -0.000721787 0.000474363 2 6 0.000242288 -0.000073902 -0.000645099 3 6 -0.000212724 0.000178885 -0.000004815 4 6 0.000194143 -0.000101543 -0.000189845 5 6 -0.000180865 0.000275908 -0.000208452 6 1 -0.000038011 -0.000182392 0.000141232 7 1 0.000163061 0.000246752 -0.000074690 8 1 -0.000182330 -0.000262406 0.000010235 9 1 0.000074303 0.000134612 0.000204417 10 8 0.000114270 0.000192372 0.000308223 11 8 0.000033994 -0.000272176 -0.000566470 12 8 0.000590190 0.000223563 -0.000188511 13 1 -0.000068019 -0.000122136 0.000041547 14 8 -0.000106050 -0.000400991 0.000093477 15 1 -0.000019483 0.000031923 0.000135317 16 6 0.000798492 0.001121709 -0.001484409 17 8 -0.000459370 -0.000283468 0.000900069 18 8 0.000494793 -0.000557637 0.000268736 19 6 -0.000245945 0.000278089 -0.000089865 20 1 -0.000040013 0.000073206 0.000080922 21 1 0.000004105 -0.000061991 -0.000020083 22 1 0.000014297 0.000027361 0.000069669 23 6 0.000001132 0.000355341 0.000494340 24 6 0.000094540 0.000556262 -0.000304876 25 6 0.000223210 0.000081553 0.000067933 26 6 -0.000289291 0.000008289 -0.000462529 27 6 -0.000415003 0.000364570 0.000370159 28 1 0.000016861 -0.000110588 -0.000064178 29 1 -0.000062528 0.000059762 0.000065754 30 1 0.000032537 0.000028008 0.000190276 31 1 0.000080900 -0.000241027 0.000148794 32 1 -0.000341815 -0.000059691 -0.000018638 33 8 0.000026442 0.000274531 -0.000503482 34 8 0.000575985 -0.000339600 -0.000037868 35 8 -0.000306343 0.000227361 -0.000151144 36 1 0.000030249 -0.000121301 -0.000197511 37 8 -0.000354043 0.000012051 0.000444832 38 1 0.000162200 -0.000273659 0.000020212 39 6 0.000433950 -0.000085490 0.000521719 40 8 -0.000394534 0.000009021 -0.000439548 41 8 0.000004689 0.000164006 0.000242202 42 6 -0.000042264 0.000618897 -0.000927374 43 6 0.000936742 -0.000134239 0.000045861 44 6 -0.000221644 0.000109525 -0.000067049 45 6 -0.000196989 0.000022325 0.000380770 46 6 -0.000161717 -0.000308012 0.000833144 47 1 -0.000087500 -0.000074990 -0.000045017 48 1 0.000045962 -0.000240775 0.000048797 49 1 0.000131233 0.000129770 0.000138683 50 1 -0.000255411 0.000007938 -0.000258069 51 1 -0.000009636 -0.000117421 0.000057812 52 8 -0.000269537 0.000551152 0.000237942 53 8 -0.000135993 0.000116518 -0.000218757 54 8 -0.000206800 -0.000081209 0.000096670 55 1 0.000098476 0.000031127 0.000074963 56 8 0.000031245 0.000003776 -0.000221151 57 1 -0.000127274 -0.000040057 0.000163350 58 6 -0.000221906 -0.001727002 0.000193845 59 8 0.000773506 -0.000355863 0.001263521 60 8 -0.000518309 0.001025086 -0.000894287 61 6 -0.000496208 -0.000586818 -0.000151736 62 1 0.000177212 -0.000165816 0.000064767 63 1 -0.000539907 0.000331096 -0.000025076 64 1 0.000155020 0.000495622 0.000169636 65 6 0.000006152 0.000590093 -0.000508284 66 6 0.000109487 0.000048623 -0.000070907 67 6 -0.000211212 -0.000113731 -0.000031926 68 6 -0.000430461 0.000117553 -0.000123080 69 6 0.000403951 -0.000110253 -0.000023058 70 1 -0.000048209 -0.000159788 -0.000048369 71 1 -0.000150122 0.000050500 0.000033245 72 1 0.000073932 -0.000239898 0.000098324 73 1 -0.000126901 -0.000000987 -0.000024557 74 1 -0.000064929 0.000054531 -0.000025146 75 8 0.000157400 -0.000035618 -0.000009234 76 8 -0.000059606 -0.000079344 0.000115128 77 1 0.000004429 -0.000058986 -0.000027058 78 8 0.000134600 0.000198347 0.000167847 79 1 -0.000009834 -0.000060994 -0.000032762 80 8 0.000261585 0.000268292 -0.000322133 81 1 0.000025598 -0.000184584 0.000016337 82 6 -0.000447217 -0.001392057 0.001488702 83 8 0.000326279 0.000218839 -0.000585128 84 8 0.000100482 0.000818849 -0.000472989 85 6 0.000015039 0.000131416 0.000152840 86 1 -0.000014666 -0.000003587 0.000000581 87 1 0.000000711 -0.000030532 -0.000031250 88 1 -0.000003112 -0.000004947 -0.000026483 89 6 0.000025115 -0.000181756 0.000012534 90 1 -0.000003144 -0.000004115 0.000016427 91 1 -0.000026298 0.000043003 -0.000031272 92 1 0.000016636 0.000050438 -0.000026750 93 19 0.000175364 -0.000193282 -0.000285239 ------------------------------------------------------------------- Cartesian Forces: Max 0.001727002 RMS 0.000348976 Leave Link 716 at Thu Oct 23 05:25:04 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002680633 RMS 0.000412878 Search for a local minimum. Step number 28 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .41288D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 23 24 22 25 26 27 28 DE= -1.82D-04 DEPred=-1.92D-04 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 4.2426D-01 3.4495D-01 Trust test= 9.48D-01 RLast= 1.15D-01 DXMaxT set to 3.45D-01 ITU= 1 0 1 0 -1 -1 1 1 1 0 1 0 -1 1 0 -1 0 -1 1 1 ITU= 0 -1 0 0 0 -1 1 0 Eigenvalues --- 0.00277 0.00314 0.00319 0.00348 0.00398 Eigenvalues --- 0.00492 0.00513 0.00558 0.00625 0.00745 Eigenvalues --- 0.00827 0.00899 0.00926 0.01056 0.01183 Eigenvalues --- 0.01205 0.01315 0.01410 0.01426 0.01495 Eigenvalues --- 0.01501 0.01503 0.01512 0.01547 0.01551 Eigenvalues --- 0.01633 0.01664 0.01693 0.01698 0.01711 Eigenvalues --- 0.01716 0.01726 0.01784 0.01877 0.01999 Eigenvalues --- 0.02091 0.02211 0.02261 0.02297 0.02485 Eigenvalues --- 0.02706 0.02809 0.03026 0.03161 0.03248 Eigenvalues --- 0.03276 0.03391 0.03699 0.03901 0.04162 Eigenvalues --- 0.04239 0.04296 0.04348 0.04444 0.04515 Eigenvalues --- 0.04556 0.04611 0.04703 0.04817 0.04856 Eigenvalues --- 0.04900 0.04937 0.05115 0.05152 0.05185 Eigenvalues --- 0.05268 0.05305 0.05373 0.05468 0.05515 Eigenvalues --- 0.05695 0.05706 0.05779 0.05938 0.06014 Eigenvalues --- 0.06157 0.06287 0.06369 0.06551 0.06668 Eigenvalues --- 0.06750 0.06791 0.06933 0.06999 0.07054 Eigenvalues --- 0.07067 0.07183 0.07189 0.07330 0.07479 Eigenvalues --- 0.07778 0.07782 0.08005 0.08427 0.08527 Eigenvalues --- 0.08614 0.09186 0.09555 0.09741 0.10150 Eigenvalues --- 0.10291 0.10337 0.10365 0.10440 0.10574 Eigenvalues --- 0.10782 0.10784 0.10821 0.11070 0.11313 Eigenvalues --- 0.11432 0.11703 0.11836 0.12630 0.13910 Eigenvalues --- 0.14654 0.15045 0.15242 0.15473 0.15803 Eigenvalues --- 0.15903 0.15940 0.15986 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16003 0.16006 0.16013 0.16020 0.16028 Eigenvalues --- 0.16073 0.16121 0.16156 0.16204 0.16583 Eigenvalues --- 0.16835 0.16962 0.17314 0.17880 0.18165 Eigenvalues --- 0.18212 0.18527 0.18939 0.19233 0.19499 Eigenvalues --- 0.19680 0.19957 0.20008 0.20185 0.20401 Eigenvalues --- 0.21007 0.21392 0.22285 0.22625 0.23125 Eigenvalues --- 0.23597 0.24137 0.24442 0.24769 0.24899 Eigenvalues --- 0.24905 0.24933 0.24995 0.25001 0.25046 Eigenvalues --- 0.25164 0.25296 0.25505 0.25595 0.25806 Eigenvalues --- 0.25995 0.26189 0.26353 0.26567 0.26631 Eigenvalues --- 0.26703 0.27023 0.27312 0.27752 0.28189 Eigenvalues --- 0.28691 0.29311 0.29743 0.30280 0.30763 Eigenvalues --- 0.31077 0.31285 0.31416 0.31444 0.31516 Eigenvalues --- 0.31611 0.31657 0.31694 0.31768 0.31812 Eigenvalues --- 0.31877 0.31906 0.31925 0.31969 0.31990 Eigenvalues --- 0.32011 0.32057 0.32131 0.32275 0.33167 Eigenvalues --- 0.33704 0.33780 0.34036 0.34084 0.34161 Eigenvalues --- 0.34177 0.34224 0.34226 0.34231 0.34258 Eigenvalues --- 0.34444 0.34462 0.34606 0.37155 0.39539 Eigenvalues --- 0.39904 0.40109 0.40765 0.40932 0.41267 Eigenvalues --- 0.41419 0.41635 0.41966 0.42365 0.43228 Eigenvalues --- 0.43314 0.43396 0.43462 0.43707 0.43807 Eigenvalues --- 0.44219 0.45070 0.45306 0.45573 0.45765 Eigenvalues --- 0.45839 0.45967 0.46020 0.46627 0.47380 Eigenvalues --- 0.50039 0.52315 0.53035 0.54012 0.54404 Eigenvalues --- 0.55963 0.56478 0.57649 0.57696 0.57775 Eigenvalues --- 0.57857 0.58009 0.58145 0.58150 0.58461 Eigenvalues --- 0.62550 0.81119 0.94529 0.96234 0.96993 Eigenvalues --- 1.01987 1.93976 3.64049 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 RFO step: Lambda=-9.14656003D-05. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= 3.00D-04 SmlDif= 1.00D-05 RMS Error= 0.6263735794D-03 NUsed= 4 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.95529 0.04863 0.01376 -0.01769 Iteration 1 RMS(Cart)= 0.02188195 RMS(Int)= 0.00007497 Iteration 2 RMS(Cart)= 0.00018344 RMS(Int)= 0.00001345 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001345 ITry= 1 IFail=0 DXMaxC= 9.64D-02 DCOld= 1.00D+10 DXMaxT= 3.45D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53852 0.00038 -0.00002 0.00021 0.00019 2.53871 R2 2.58946 -0.00016 -0.00002 -0.00057 -0.00059 2.58887 R3 2.85764 0.00025 0.00000 -0.00011 -0.00012 2.85752 R4 2.87928 -0.00058 0.00006 -0.00069 -0.00063 2.87865 R5 2.06623 -0.00007 0.00000 -0.00001 0.00000 2.06623 R6 2.71781 0.00058 -0.00006 0.00081 0.00074 2.71856 R7 2.64299 -0.00090 0.00003 -0.00010 -0.00008 2.64291 R8 2.92837 -0.00016 0.00005 -0.00010 -0.00005 2.92832 R9 2.07169 0.00001 0.00000 -0.00002 -0.00002 2.07167 R10 2.70832 0.00024 0.00001 0.00013 0.00014 2.70846 R11 2.84629 0.00001 0.00002 -0.00039 -0.00037 2.84593 R12 2.07613 0.00006 0.00000 0.00000 0.00000 2.07612 R13 2.69014 0.00040 -0.00005 0.00066 0.00061 2.69074 R14 2.04843 0.00005 0.00000 0.00013 0.00013 2.04856 R15 2.74292 -0.00095 0.00011 -0.00068 -0.00057 2.74236 R16 1.83313 0.00000 0.00001 -0.00012 -0.00011 1.83303 R17 1.83353 0.00004 0.00000 -0.00007 -0.00006 1.83347 R18 2.53176 0.00086 -0.00007 0.00014 0.00008 2.53184 R19 2.28680 0.00071 -0.00002 0.00075 0.00073 2.28753 R20 2.71687 0.00042 -0.00002 0.00075 0.00073 2.71761 R21 2.06113 0.00008 -0.00001 0.00027 0.00026 2.06138 R22 2.06472 0.00000 -0.00001 -0.00006 -0.00007 2.06466 R23 2.06628 0.00001 0.00000 -0.00001 -0.00001 2.06627 R24 2.93846 -0.00016 -0.00002 -0.00009 -0.00011 2.93835 R25 2.06411 0.00012 -0.00002 0.00030 0.00028 2.06439 R26 2.68561 -0.00007 0.00003 -0.00064 -0.00062 2.68499 R27 2.90337 -0.00016 0.00001 -0.00059 -0.00057 2.90280 R28 2.92283 -0.00034 -0.00002 0.00033 0.00032 2.92315 R29 2.06240 0.00011 -0.00004 0.00043 0.00039 2.06279 R30 2.71181 0.00009 0.00007 -0.00069 -0.00062 2.71119 R31 2.62400 -0.00046 0.00004 -0.00002 0.00003 2.62403 R32 2.91263 -0.00070 0.00002 0.00046 0.00047 2.91311 R33 2.06455 0.00011 -0.00002 0.00021 0.00019 2.06475 R34 2.67954 -0.00041 0.00005 -0.00083 -0.00078 2.67876 R35 2.89686 -0.00055 0.00003 0.00051 0.00053 2.89740 R36 2.08492 -0.00011 0.00001 -0.00007 -0.00007 2.08486 R37 2.67272 0.00055 -0.00004 0.00084 0.00080 2.67351 R38 2.06983 0.00005 0.00000 0.00000 0.00000 2.06983 R39 2.74632 -0.00102 0.00014 -0.00038 -0.00024 2.74608 R40 1.83541 0.00021 -0.00001 0.00008 0.00008 1.83548 R41 1.83888 0.00020 0.00000 0.00016 0.00016 1.83903 R42 2.51098 0.00060 -0.00005 0.00036 0.00032 2.51129 R43 2.30427 0.00020 0.00000 0.00018 0.00018 2.30445 R44 2.73513 -0.00005 0.00002 0.00003 0.00005 2.73518 R45 2.91290 -0.00103 0.00007 -0.00077 -0.00070 2.91219 R46 2.07618 -0.00007 0.00000 0.00008 0.00008 2.07627 R47 2.66979 0.00012 -0.00001 0.00057 0.00056 2.67034 R48 2.90560 0.00025 0.00003 0.00024 0.00027 2.90587 R49 2.88925 -0.00016 0.00001 0.00029 0.00031 2.88956 R50 2.06854 0.00012 -0.00001 0.00045 0.00045 2.06899 R51 2.73416 0.00081 0.00000 0.00080 0.00080 2.73496 R52 2.63355 -0.00030 0.00003 -0.00128 -0.00125 2.63230 R53 2.92550 0.00009 -0.00001 0.00060 0.00059 2.92609 R54 2.07451 0.00020 -0.00002 0.00020 0.00019 2.07470 R55 2.68387 -0.00013 0.00002 -0.00048 -0.00046 2.68341 R56 2.91597 -0.00046 0.00017 -0.00148 -0.00131 2.91466 R57 2.06928 0.00001 -0.00001 0.00016 0.00015 2.06943 R58 2.66130 0.00008 -0.00004 0.00020 0.00016 2.66146 R59 2.06267 0.00034 -0.00006 0.00059 0.00053 2.06320 R60 2.72985 -0.00024 0.00001 -0.00004 -0.00003 2.72982 R61 1.83706 0.00013 0.00001 -0.00003 -0.00002 1.83704 R62 1.83538 0.00019 -0.00002 0.00028 0.00026 1.83564 R63 2.49439 0.00130 -0.00005 0.00129 0.00124 2.49563 R64 2.32258 0.00132 -0.00004 0.00103 0.00101 2.32359 R65 6.67009 -0.00005 -0.00040 -0.01389 -0.01432 6.65576 R66 2.76885 -0.00038 0.00005 0.00068 0.00074 2.76958 R67 4.93308 -0.00004 0.00037 -0.00609 -0.00569 4.92739 R68 2.05660 0.00010 -0.00005 0.00098 0.00093 2.05753 R69 2.05767 0.00027 -0.00001 0.00008 0.00007 2.05774 R70 2.06010 -0.00049 0.00004 -0.00156 -0.00152 2.05858 R71 2.89503 -0.00013 -0.00003 0.00077 0.00074 2.89576 R72 2.08215 0.00002 -0.00002 0.00003 0.00001 2.08217 R73 2.68737 0.00008 0.00001 -0.00042 -0.00041 2.68696 R74 2.88879 -0.00012 -0.00004 0.00022 0.00018 2.88897 R75 2.90807 0.00015 -0.00006 0.00092 0.00086 2.90893 R76 2.06883 -0.00003 0.00000 0.00010 0.00009 2.06892 R77 2.67809 0.00003 0.00001 -0.00062 -0.00061 2.67748 R78 2.67339 0.00012 0.00001 0.00001 0.00003 2.67342 R79 2.91843 -0.00019 0.00003 0.00029 0.00032 2.91875 R80 2.06873 0.00000 0.00000 0.00000 -0.00001 2.06873 R81 2.66276 0.00021 -0.00001 -0.00027 -0.00028 2.66248 R82 2.90840 -0.00024 0.00000 -0.00052 -0.00052 2.90788 R83 2.07095 0.00018 -0.00003 0.00039 0.00036 2.07131 R84 2.67301 -0.00015 0.00000 -0.00017 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0.00256 0.00254 -1.12898 D127 3.07735 -0.00045 -0.00009 0.00214 0.00205 3.07940 D128 0.94590 -0.00056 -0.00008 0.00197 0.00189 0.94779 D129 0.40730 0.00024 0.00002 -0.01098 -0.01097 0.39633 D130 -1.68135 -0.00031 0.00004 -0.00898 -0.00894 -1.69029 D131 2.54835 -0.00131 -0.00006 -0.00483 -0.00490 2.54345 D132 1.88127 0.00003 -0.00021 0.00629 0.00608 1.88735 D133 -1.18305 -0.00017 -0.00089 -0.01446 -0.01535 -1.19840 D134 -0.51670 0.00002 -0.00025 -0.00934 -0.00960 -0.52630 D135 -2.40298 -0.00028 -0.00008 0.00386 0.00378 -2.39920 D136 0.81588 -0.00048 -0.00076 -0.01690 -0.01765 0.79823 D137 1.48223 -0.00029 -0.00013 -0.01177 -0.01190 1.47033 D138 -0.30682 0.00014 -0.00004 -0.00094 -0.00098 -0.30780 D139 2.91204 -0.00005 -0.00072 -0.02170 -0.02241 2.88963 D140 -2.70479 0.00014 -0.00008 -0.01657 -0.01666 -2.72145 D141 1.11863 0.00007 0.00007 0.00010 0.00017 1.11879 D142 -0.96842 0.00002 0.00004 0.00011 0.00015 -0.96827 D143 -3.10491 0.00001 0.00009 0.00006 0.00014 -3.10477 D144 -1.00902 0.00030 0.00007 0.00011 0.00018 -1.00884 D145 -3.09607 0.00024 0.00005 0.00012 0.00016 -3.09590 D146 1.05063 0.00024 0.00009 0.00006 0.00016 1.05079 D147 -3.04131 -0.00006 0.00012 0.00080 0.00092 -3.04038 D148 1.15483 -0.00011 0.00010 0.00081 0.00091 1.15574 D149 -0.98166 -0.00012 0.00014 0.00075 0.00090 -0.98076 D150 0.58959 -0.00047 0.00006 0.00731 0.00736 0.59695 D151 -1.56621 -0.00021 0.00002 0.00775 0.00777 -1.55844 D152 2.63035 -0.00023 -0.00002 0.00693 0.00691 2.63726 D153 -2.78054 0.00027 -0.00060 -0.01097 -0.01157 -2.79211 D154 -0.64625 0.00000 -0.00056 -0.01070 -0.01126 -0.65751 D155 1.42017 -0.00007 -0.00059 -0.00978 -0.01037 1.40980 D156 0.38841 0.00013 -0.00027 -0.00182 -0.00209 0.38633 D157 2.42439 -0.00002 -0.00021 -0.00202 -0.00223 2.42216 D158 -1.82188 0.00006 -0.00046 -0.00093 -0.00139 -1.82327 D159 2.47625 0.00008 -0.00022 -0.00178 -0.00199 2.47426 D160 -1.77096 -0.00008 -0.00016 -0.00198 -0.00214 -1.77309 D161 0.26596 0.00001 -0.00040 -0.00089 -0.00130 0.26467 D162 -1.70490 0.00019 -0.00029 -0.00165 -0.00195 -1.70684 D163 0.33108 0.00003 -0.00024 -0.00185 -0.00209 0.32899 D164 2.36800 0.00012 -0.00048 -0.00077 -0.00125 2.36675 D165 0.88229 -0.00009 -0.00008 0.00004 -0.00004 0.88226 D166 3.00645 0.00001 -0.00008 0.00048 0.00040 3.00685 D167 -1.21650 0.00007 -0.00011 0.00026 0.00015 -1.21634 D168 -1.50491 0.00010 0.00049 -0.00568 -0.00519 -1.51010 D169 0.56297 -0.00023 0.00034 -0.00187 -0.00153 0.56144 D170 2.69266 -0.00032 0.00028 -0.00202 -0.00175 2.69091 D171 2.76901 0.00035 0.00048 -0.00582 -0.00534 2.76366 D172 -1.44629 0.00001 0.00033 -0.00201 -0.00168 -1.44797 D173 0.68340 -0.00008 0.00026 -0.00217 -0.00191 0.68149 D174 0.73082 0.00028 0.00058 -0.00592 -0.00534 0.72548 D175 2.79871 -0.00005 0.00043 -0.00211 -0.00168 2.79703 D176 -1.35479 -0.00014 0.00036 -0.00226 -0.00190 -1.35669 D177 1.59590 0.00001 0.00019 0.00535 0.00554 1.60144 D178 -0.62043 0.00004 0.00011 0.00473 0.00484 -0.61559 D179 -2.66749 0.00000 0.00006 0.00569 0.00575 -2.66174 D180 2.15190 -0.00009 -0.00005 0.01093 0.01088 2.16278 D181 -2.03736 0.00002 -0.00001 0.01322 0.01320 -2.02416 D182 0.06178 -0.00008 -0.00005 0.01319 0.01314 0.07491 D183 -0.02842 0.00001 0.00009 -0.02159 -0.02152 -0.04993 D184 3.03508 0.00017 0.00079 -0.00070 0.00008 3.03516 D185 2.57850 -0.00095 0.00012 -0.01246 -0.01232 2.56618 D186 1.19103 0.00014 -0.00023 0.03866 0.03843 1.22946 D187 -3.00556 0.00005 -0.00023 0.03742 0.03720 -2.96837 D188 -0.96276 0.00002 -0.00020 0.03821 0.03801 -0.92474 D189 -3.08144 0.00017 0.00026 0.00353 0.00379 -3.07765 D190 1.12860 0.00004 0.00028 0.00158 0.00186 1.13046 D191 -0.99486 0.00005 0.00028 0.00099 0.00127 -0.99359 D192 1.09817 0.00010 0.00020 0.00313 0.00333 1.10150 D193 -0.97498 -0.00003 0.00022 0.00118 0.00140 -0.97358 D194 -3.09844 -0.00002 0.00022 0.00059 0.00081 -3.09763 D195 -1.03916 0.00001 0.00026 0.00198 0.00224 -1.03692 D196 -3.11231 -0.00011 0.00029 0.00003 0.00031 -3.11200 D197 1.04741 -0.00011 0.00028 -0.00056 -0.00028 1.04714 D198 1.03210 0.00004 -0.00008 -0.00105 -0.00113 1.03097 D199 -1.05274 -0.00006 -0.00013 -0.00196 -0.00209 -1.05484 D200 -3.09322 -0.00011 -0.00015 -0.00089 -0.00104 -3.09426 D201 2.75081 -0.00027 -0.00043 -0.01807 -0.01850 2.73231 D202 -0.45635 0.00046 0.00081 0.01266 0.01347 -0.44288 D203 -1.47874 -0.00036 -0.00043 -0.01861 -0.01904 -1.49779 D204 1.59728 0.00037 0.00081 0.01211 0.01293 1.61020 D205 0.59335 -0.00029 -0.00040 -0.01920 -0.01960 0.57375 D206 -2.61382 0.00044 0.00084 0.01153 0.01237 -2.60145 D207 2.96844 -0.00003 -0.00001 -0.00008 -0.00009 2.96836 D208 0.90371 0.00002 -0.00003 -0.00081 -0.00084 0.90287 D209 -1.11896 0.00000 -0.00003 0.00047 0.00044 -1.11852 D210 0.93630 -0.00002 0.00005 -0.00029 -0.00025 0.93605 D211 -1.12843 0.00003 0.00003 -0.00103 -0.00100 -1.12944 D212 3.13208 0.00000 0.00003 0.00025 0.00028 3.13236 D213 -1.21127 0.00005 -0.00011 0.00083 0.00071 -1.21056 D214 3.00719 0.00010 -0.00013 0.00009 -0.00004 3.00715 D215 0.98451 0.00008 -0.00013 0.00137 0.00124 0.98575 D216 -1.01763 -0.00001 -0.00005 0.00019 0.00014 -1.01749 D217 -3.11104 0.00004 0.00001 0.00004 0.00005 -3.11098 D218 1.06858 0.00002 0.00002 -0.00005 -0.00003 1.06854 D219 -2.90765 -0.00003 0.00002 0.00130 0.00132 -2.90634 D220 -0.81051 -0.00003 -0.00005 0.00147 0.00142 -0.80909 D221 1.22609 -0.00004 -0.00001 0.00076 0.00076 1.22685 D222 -0.89232 0.00009 0.00001 0.00265 0.00267 -0.88966 D223 1.16957 -0.00004 0.00012 0.00197 0.00209 1.17166 D224 -3.07557 0.00010 0.00011 0.00225 0.00236 -3.07321 D225 1.16358 0.00011 -0.00003 0.00371 0.00368 1.16726 D226 -3.05771 -0.00002 0.00008 0.00303 0.00310 -3.05461 D227 -1.01966 0.00012 0.00007 0.00331 0.00337 -1.01629 D228 -3.06291 0.00012 0.00001 0.00270 0.00271 -3.06020 D229 -1.00102 -0.00001 0.00012 0.00201 0.00214 -0.99888 D230 1.03703 0.00013 0.00011 0.00229 0.00240 1.03943 D231 -0.88105 0.00003 0.00009 -0.00694 -0.00685 -0.88790 D232 1.28474 0.00000 0.00008 -0.00632 -0.00624 1.27851 D233 -2.91908 -0.00003 0.00014 -0.00668 -0.00655 -2.92563 D234 -1.15682 -0.00017 -0.00018 -0.00398 -0.00417 -1.16098 D235 0.91743 -0.00004 -0.00015 -0.00278 -0.00293 0.91450 D236 3.03596 0.00000 -0.00015 -0.00292 -0.00307 3.03289 D237 3.06378 -0.00010 -0.00030 -0.00359 -0.00389 3.05989 D238 -1.14516 0.00003 -0.00027 -0.00239 -0.00265 -1.14782 D239 0.97337 0.00007 -0.00027 -0.00252 -0.00279 0.97057 D240 1.04021 -0.00030 -0.00023 -0.00398 -0.00421 1.03600 D241 3.11445 -0.00017 -0.00020 -0.00277 -0.00297 3.11148 D242 -1.05020 -0.00013 -0.00020 -0.00291 -0.00311 -1.05332 D243 1.35195 0.00008 -0.00013 -0.00142 -0.00155 1.35039 D244 -0.81801 0.00005 -0.00012 -0.00137 -0.00149 -0.81951 D245 -2.86748 0.00008 -0.00010 -0.00129 -0.00139 -2.86887 D246 3.10241 0.00030 0.00069 0.01441 0.01511 3.11752 D247 0.02753 -0.00042 -0.00057 -0.01683 -0.01740 0.01013 D248 -1.05435 0.00000 0.00000 0.00062 0.00061 -1.05374 D249 1.05567 0.00000 -0.00001 0.00078 0.00077 1.05644 D250 3.14063 0.00000 0.00000 0.00066 0.00066 3.14129 Item Value Threshold Converged? Maximum Force 0.002681 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 0.096440 0.001800 NO RMS Displacement 0.021922 0.001200 NO Predicted change in Energy=-1.020417D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 05:25:05 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.533558 0.438527 1.948028 2 6 0 -4.745160 -0.530130 -0.206972 3 6 0 -6.085420 0.175342 -0.369773 4 6 0 -6.816790 0.118913 0.995207 5 6 0 -5.864615 0.404013 2.126630 6 1 0 -6.688870 -0.357485 -1.113931 7 1 0 -7.611151 0.877760 0.983046 8 1 0 -6.280655 0.555019 3.116215 9 1 0 -4.905672 -1.540001 0.180227 10 8 0 -3.940135 0.198395 0.736825 11 8 0 -3.988092 -0.544746 -1.382823 12 8 0 -5.832937 1.524708 -0.781705 13 1 0 -6.687641 1.944214 -0.967143 14 8 0 -7.483616 -1.130972 1.138613 15 1 0 -6.921401 -1.729031 1.655902 16 6 0 -3.481471 0.570322 3.026128 17 8 0 -3.674798 1.389959 4.068173 18 8 0 -2.473746 -0.096462 2.953864 19 6 0 -4.601709 2.489430 4.079072 20 1 0 -4.113930 3.279138 4.652098 21 1 0 -4.823275 2.844751 3.069933 22 1 0 -5.526845 2.196669 4.583048 23 6 0 -2.573722 -1.494578 -3.099944 24 6 0 -0.905419 -0.724133 -1.537105 25 6 0 -1.367261 -1.618573 -0.362599 26 6 0 -2.516787 -2.523761 -0.847988 27 6 0 -3.435245 -1.805014 -1.843302 28 1 0 -2.633546 -2.355428 -3.769841 29 1 0 -1.738368 -0.979813 0.442435 30 1 0 -2.061983 -3.351798 -1.417802 31 1 0 -4.269778 -2.457619 -2.121441 32 1 0 -1.431484 0.231609 -1.500148 33 8 0 -1.193414 -1.345415 -2.797830 34 8 0 0.468325 -0.529064 -1.483046 35 8 0 -0.350684 -2.404919 0.235442 36 1 0 0.208376 -2.788027 -0.460329 37 8 0 -3.276044 -3.039459 0.228642 38 1 0 -2.642060 -3.330548 0.907168 39 6 0 -3.102643 -0.267552 -3.857730 40 8 0 -3.958560 -0.635418 -4.805415 41 8 0 -2.772144 0.883653 -3.628403 42 6 0 1.367465 1.684956 -1.070091 43 6 0 3.256138 0.160175 -0.695207 44 6 0 3.498772 0.289187 -2.199399 45 6 0 2.182116 0.263782 -3.013881 46 6 0 0.967492 0.661356 -2.150438 47 1 0 1.707573 2.590710 -1.590774 48 1 0 4.119709 -0.556444 -2.522962 49 1 0 2.306834 1.029776 -3.786492 50 1 0 0.177665 1.074964 -2.780613 51 1 0 2.814085 -0.807814 -0.437710 52 8 0 2.389859 1.215460 -0.215051 53 8 0 4.482784 0.327772 -0.056794 54 8 0 4.115907 1.537546 -2.477148 55 1 0 4.877470 1.615945 -1.878073 56 8 0 1.950234 -0.956270 -3.678152 57 1 0 1.424781 -1.514422 -3.081539 58 6 0 0.094673 2.098470 -0.312737 59 8 0 -0.204430 1.745209 0.924119 60 8 0 -0.728340 2.764634 -0.937848 61 6 0 0.553905 0.858385 1.810943 62 1 0 1.476670 1.339643 2.130903 63 1 0 -0.127651 0.699924 2.645269 64 1 0 0.751583 -0.089135 1.311127 65 6 0 5.794448 -1.148884 1.337337 66 6 0 7.327887 0.571260 1.913110 67 6 0 6.233479 1.653594 1.932747 68 6 0 4.859659 1.015718 2.234948 69 6 0 4.612673 -0.174480 1.291400 70 1 0 5.843377 -1.575721 2.351959 71 1 0 6.195642 2.109490 0.938189 72 1 0 4.873456 0.639799 3.264464 73 1 0 3.693402 -0.696569 1.573580 74 1 0 8.267184 0.982506 1.529393 75 8 0 7.019626 -0.494924 1.032358 76 8 0 7.471444 0.134067 3.250894 77 1 0 8.287881 -0.385931 3.319924 78 8 0 6.574189 2.686409 2.828448 79 1 0 6.803397 2.258493 3.671199 80 8 0 3.798110 1.948747 2.179220 81 1 0 3.600678 2.109129 1.238396 82 6 0 5.589639 -2.319352 0.375457 83 8 0 6.740176 -2.887263 0.015504 84 8 0 4.490475 -2.700230 0.018403 85 6 0 6.630988 -4.021567 -0.868780 86 1 0 6.049675 -4.817101 -0.396388 87 1 0 6.148704 -3.727457 -1.804029 88 1 0 7.655529 -4.344874 -1.048714 89 6 0 -4.531531 0.415615 -5.619040 90 1 0 -3.737231 0.990223 -6.099356 91 1 0 -5.142804 -0.097325 -6.359552 92 1 0 -5.146662 1.075097 -5.001849 93 19 0 -3.262419 2.314618 -1.355930 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0854960 0.0296361 0.0264425 Leave Link 202 at Thu Oct 23 05:25:05 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9046.1624129688 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 05:25:05 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= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 749 768 776 791 791 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 05:25:08 2014, MaxMem= 1048576000 cpu: 23.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 05:25:08 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= 0.000273 -0.000679 0.001001 Rot= 1.000000 0.000150 -0.000033 0.000010 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.86170239544 Leave Link 401 at Thu Oct 23 05:25:27 2014, MaxMem= 1048576000 cpu: 152.3 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07162809355 DIIS: error= 4.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07162809355 IErMin= 1 ErrMin= 4.19D-04 ErrMax= 4.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.96D-04 BMatP= 9.96D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.19D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.878 Goal= None Shift= 0.000 RMSDP=6.58D-05 MaxDP=3.94D-03 OVMax= 4.89D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.58D-05 CP: 1.00D+00 E= -3496.07346072029 Delta-E= -0.001832626747 Rises=F Damp=F DIIS: error= 9.24D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07346072029 IErMin= 2 ErrMin= 9.24D-05 ErrMax= 9.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-05 BMatP= 9.96D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-01 0.105D+01 Coeff: -0.534D-01 0.105D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=1.52D-03 DE=-1.83D-03 OVMax= 2.06D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.23D-05 CP: 1.00D+00 1.07D+00 E= -3496.07344917806 Delta-E= 0.000011542237 Rises=F Damp=F DIIS: error= 2.21D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07346072029 IErMin= 2 ErrMin= 9.24D-05 ErrMax= 2.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-05 BMatP= 2.17D-05 IDIUse=3 WtCom= 4.02D-01 WtEn= 5.98D-01 Coeff-Com: -0.493D-01 0.676D+00 0.374D+00 Coeff-En: 0.000D+00 0.605D+00 0.395D+00 Coeff: -0.198D-01 0.633D+00 0.386D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=8.73D-06 MaxDP=1.35D-03 DE= 1.15D-05 OVMax= 1.94D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.00D-06 CP: 1.00D+00 1.08D+00 3.70D-01 E= -3496.07348577865 Delta-E= -0.000036600597 Rises=F Damp=F DIIS: error= 7.77D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07348577865 IErMin= 4 ErrMin= 7.77D-05 ErrMax= 7.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-06 BMatP= 2.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-01 0.229D+00 0.246D+00 0.545D+00 Coeff: -0.199D-01 0.229D+00 0.246D+00 0.545D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=4.16D-04 DE=-3.66D-05 OVMax= 6.47D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.56D-06 CP: 1.00D+00 1.08D+00 4.63D-01 6.51D-01 E= -3496.07348876996 Delta-E= -0.000002991303 Rises=F Damp=F DIIS: error= 1.91D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07348876996 IErMin= 5 ErrMin= 1.91D-05 ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-07 BMatP= 4.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.652D-02 0.624D-01 0.110D+00 0.351D+00 0.483D+00 Coeff: -0.652D-02 0.624D-01 0.110D+00 0.351D+00 0.483D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=7.81D-07 MaxDP=7.36D-05 DE=-2.99D-06 OVMax= 1.43D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.33D-07 CP: 1.00D+00 1.08D+00 4.70D-01 7.28D-01 6.37D-01 E= -3496.07348916057 Delta-E= -0.000000390613 Rises=F Damp=F DIIS: error= 2.76D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07348916057 IErMin= 6 ErrMin= 2.76D-06 ErrMax= 2.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-08 BMatP= 5.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.713D-03 0.191D-02 0.231D-01 0.101D+00 0.214D+00 0.660D+00 Coeff: -0.713D-03 0.191D-02 0.231D-01 0.101D+00 0.214D+00 0.660D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=1.95D-07 MaxDP=1.40D-05 DE=-3.91D-07 OVMax= 2.52D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 1.00D+00 1.08D+00 4.73D-01 7.41D-01 6.71D-01 CP: 7.43D-01 E= -3496.07348917290 Delta-E= -0.000000012329 Rises=F Damp=F DIIS: error= 9.74D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07348917290 IErMin= 7 ErrMin= 9.74D-07 ErrMax= 9.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-09 BMatP= 1.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-03-0.587D-02 0.142D-02 0.205D-01 0.692D-01 0.370D+00 Coeff-Com: 0.545D+00 Coeff: 0.281D-03-0.587D-02 0.142D-02 0.205D-01 0.692D-01 0.370D+00 Coeff: 0.545D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=7.20D-08 MaxDP=6.85D-06 DE=-1.23D-08 OVMax= 9.34D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.80D-08 CP: 1.00D+00 1.08D+00 4.73D-01 7.42D-01 6.79D-01 CP: 7.90D-01 6.48D-01 E= -3496.07348917629 Delta-E= -0.000000003391 Rises=F Damp=F DIIS: error= 5.55D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07348917629 IErMin= 8 ErrMin= 5.55D-07 ErrMax= 5.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-10 BMatP= 3.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-03-0.356D-02-0.131D-02 0.240D-02 0.186D-01 0.146D+00 Coeff-Com: 0.306D+00 0.531D+00 Coeff: 0.224D-03-0.356D-02-0.131D-02 0.240D-02 0.186D-01 0.146D+00 Coeff: 0.306D+00 0.531D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=2.61D-08 MaxDP=3.77D-06 DE=-3.39D-09 OVMax= 4.53D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.91D-08 CP: 1.00D+00 1.08D+00 4.73D-01 7.42D-01 6.81D-01 CP: 8.05D-01 6.95D-01 6.96D-01 E= -3496.07348917652 Delta-E= -0.000000000227 Rises=F Damp=F DIIS: error= 2.95D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07348917652 IErMin= 9 ErrMin= 2.95D-07 ErrMax= 2.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-11 BMatP= 3.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.898D-04-0.122D-02-0.988D-03-0.169D-02 0.268D-03 0.310D-01 Coeff-Com: 0.101D+00 0.328D+00 0.543D+00 Coeff: 0.898D-04-0.122D-02-0.988D-03-0.169D-02 0.268D-03 0.310D-01 Coeff: 0.101D+00 0.328D+00 0.543D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=1.86D-06 DE=-2.27D-10 OVMax= 2.02D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.87D-09 CP: 1.00D+00 1.08D+00 4.73D-01 7.43D-01 6.81D-01 CP: 8.07D-01 7.07D-01 7.76D-01 7.03D-01 E= -3496.07348917686 Delta-E= -0.000000000342 Rises=F Damp=F DIIS: error= 9.94D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07348917686 IErMin=10 ErrMin= 9.94D-08 ErrMax= 9.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.39D-12 BMatP= 6.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-04-0.133D-03-0.350D-03-0.131D-02-0.275D-02-0.496D-02 Coeff-Com: 0.109D-01 0.108D+00 0.316D+00 0.575D+00 Coeff: 0.163D-04-0.133D-03-0.350D-03-0.131D-02-0.275D-02-0.496D-02 Coeff: 0.109D-01 0.108D+00 0.316D+00 0.575D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=3.75D-09 MaxDP=5.11D-07 DE=-3.42D-10 OVMax= 6.36D-07 SCF Done: E(RB3LYP) = -3496.07348918 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0075 KE= 3.470114121012D+03 PE=-2.626416727064D+04 EE= 1.025181724748D+04 Leave Link 502 at Thu Oct 23 05:29:55 2014, MaxMem= 1048576000 cpu: 2137.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 05:29:56 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 Thu Oct 23 05:29:56 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 05:31:17 2014, MaxMem= 1048576000 cpu: 643.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.55787083D+00 2.13313793D-01-1.35424802D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042262 -0.000830853 0.000750000 2 6 -0.000224342 -0.000197736 -0.000657530 3 6 -0.000153811 0.000091995 0.000274620 4 6 0.000077106 -0.000028599 -0.000196275 5 6 -0.000110990 0.000136934 -0.000267578 6 1 0.000001324 -0.000109090 0.000071966 7 1 0.000061005 0.000191854 -0.000025991 8 1 -0.000201341 -0.000310919 -0.000045295 9 1 0.000160495 0.000159720 0.000157501 10 8 0.000344084 0.000151170 -0.000004733 11 8 0.000210984 -0.000215422 -0.000009304 12 8 0.000245581 0.000068697 -0.000076356 13 1 -0.000076009 0.000031658 -0.000020881 14 8 -0.000070971 -0.000182155 -0.000000889 15 1 0.000022080 0.000060529 0.000113416 16 6 0.001218453 0.001310949 -0.002057083 17 8 -0.000301645 -0.000285598 0.000793994 18 8 -0.000267635 -0.000538047 0.000632732 19 6 -0.000347261 0.000271930 -0.000012579 20 1 0.000030779 -0.000044132 0.000100592 21 1 0.000054885 -0.000047667 0.000045496 22 1 0.000016918 0.000040551 0.000065406 23 6 -0.000575014 -0.000302319 0.000792887 24 6 0.000249922 0.000064541 -0.000002386 25 6 0.000166825 0.000019431 -0.000196116 26 6 -0.000365287 0.000207155 -0.000477544 27 6 -0.000220516 0.000275764 0.000428785 28 1 -0.000078239 0.000047984 -0.000114519 29 1 -0.000154048 0.000054346 0.000029799 30 1 0.000085316 0.000127080 0.000122102 31 1 0.000110993 -0.000280534 0.000078197 32 1 -0.000141689 -0.000086865 0.000019853 33 8 -0.000180714 0.000325390 -0.000381910 34 8 0.000433872 0.000198549 0.000482260 35 8 -0.000082029 0.000242193 0.000035596 36 1 0.000013281 -0.000093021 -0.000113680 37 8 -0.000342465 0.000119876 0.000401688 38 1 0.000117774 -0.000347866 -0.000092900 39 6 0.001787386 0.000003344 -0.001028680 40 8 -0.000699421 0.000062057 -0.000036219 41 8 -0.000612017 0.000093862 0.000725913 42 6 0.000005520 0.000304435 -0.000977304 43 6 0.000607741 -0.000217417 -0.000241260 44 6 -0.000231050 -0.000027498 0.000005376 45 6 0.000008019 -0.000037522 0.000137497 46 6 -0.000243906 -0.000413383 0.000726043 47 1 -0.000300890 -0.000086979 -0.000046779 48 1 0.000014961 -0.000195931 0.000055479 49 1 0.000223383 0.000028836 0.000103366 50 1 -0.000046002 0.000086050 -0.000204311 51 1 -0.000011541 -0.000024147 0.000084078 52 8 -0.000997308 0.000109512 0.000197892 53 8 0.000087172 0.000214362 -0.000169612 54 8 -0.000177389 0.000066387 0.000007437 55 1 0.000077036 -0.000004748 0.000092551 56 8 0.000166119 -0.000020081 -0.000358137 57 1 0.000014669 0.000124721 0.000076837 58 6 0.000320273 0.000762117 0.001222528 59 8 0.000849682 -0.000842874 -0.000006429 60 8 -0.000522455 -0.000313623 -0.000651366 61 6 -0.000632331 0.000099398 0.000087594 62 1 0.000269855 -0.000110709 -0.000328947 63 1 -0.000091404 0.000194257 0.000055661 64 1 0.000153407 0.000104215 -0.000171690 65 6 -0.000089282 -0.000306970 0.000493859 66 6 0.000110151 0.000088845 0.000042235 67 6 -0.000136048 -0.000284085 -0.000066150 68 6 -0.000207177 0.000338006 -0.000016965 69 6 0.000177725 -0.000606757 -0.000210023 70 1 -0.000116001 0.000191698 0.000168753 71 1 -0.000150786 -0.000066817 -0.000039767 72 1 0.000108997 -0.000180824 0.000014866 73 1 -0.000037731 0.000025514 0.000028669 74 1 -0.000069289 0.000073501 0.000076339 75 8 -0.000090276 -0.000081155 -0.000295321 76 8 -0.000008655 0.000125837 0.000207733 77 1 0.000035368 -0.000081133 -0.000036947 78 8 0.000069503 0.000311836 0.000282845 79 1 0.000054277 -0.000083747 -0.000037894 80 8 0.000543668 0.000237591 0.000096570 81 1 -0.000194727 -0.000341878 0.000216007 82 6 -0.000232287 0.001296347 -0.002062913 83 8 0.000048132 -0.000499365 0.000506286 84 8 0.000202572 -0.000335972 0.000819421 85 6 0.000009472 0.000107654 0.000158030 86 1 0.000003633 -0.000030759 -0.000037569 87 1 -0.000026865 0.000018302 -0.000005041 88 1 -0.000011429 -0.000034089 -0.000009071 89 6 -0.000016606 -0.000144824 0.000093012 90 1 0.000028275 -0.000000493 0.000052040 91 1 -0.000011656 0.000031061 -0.000013294 92 1 0.000009941 0.000060577 -0.000028118 93 19 0.000207654 -0.000084017 -0.000398449 ------------------------------------------------------------------- Cartesian Forces: Max 0.002062913 RMS 0.000377766 Leave Link 716 at Thu Oct 23 05:31:17 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001350016 RMS 0.000271174 Search for a local minimum. Step number 29 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .27117D-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 22 25 26 27 28 29 DE= -3.18D-05 DEPred=-1.02D-04 R= 3.11D-01 Trust test= 3.11D-01 RLast= 1.38D-01 DXMaxT set to 3.45D-01 ITU= 0 1 0 1 0 -1 -1 1 1 1 0 1 0 -1 1 0 -1 0 -1 1 ITU= 1 0 -1 0 0 0 -1 1 0 Eigenvalues --- 0.00234 0.00293 0.00333 0.00346 0.00384 Eigenvalues --- 0.00492 0.00505 0.00558 0.00611 0.00744 Eigenvalues --- 0.00828 0.00899 0.00930 0.01125 0.01196 Eigenvalues --- 0.01285 0.01319 0.01401 0.01458 0.01494 Eigenvalues --- 0.01503 0.01509 0.01513 0.01551 0.01562 Eigenvalues --- 0.01627 0.01663 0.01691 0.01694 0.01712 Eigenvalues --- 0.01719 0.01729 0.01873 0.01989 0.02077 Eigenvalues --- 0.02205 0.02261 0.02292 0.02447 0.02541 Eigenvalues --- 0.02778 0.02848 0.03122 0.03222 0.03260 Eigenvalues --- 0.03337 0.03490 0.03713 0.03912 0.04206 Eigenvalues --- 0.04232 0.04319 0.04360 0.04424 0.04552 Eigenvalues --- 0.04587 0.04639 0.04700 0.04817 0.04870 Eigenvalues --- 0.04897 0.04945 0.05115 0.05136 0.05185 Eigenvalues --- 0.05271 0.05305 0.05369 0.05424 0.05519 Eigenvalues --- 0.05690 0.05702 0.05755 0.05911 0.06026 Eigenvalues --- 0.06145 0.06292 0.06408 0.06546 0.06660 Eigenvalues --- 0.06762 0.06848 0.06941 0.07007 0.07059 Eigenvalues --- 0.07100 0.07173 0.07200 0.07376 0.07491 Eigenvalues --- 0.07759 0.07798 0.08032 0.08411 0.08567 Eigenvalues --- 0.08611 0.09192 0.09574 0.09757 0.10147 Eigenvalues --- 0.10268 0.10329 0.10365 0.10474 0.10580 Eigenvalues --- 0.10777 0.10785 0.10820 0.11087 0.11326 Eigenvalues --- 0.11452 0.11713 0.11930 0.12546 0.14058 Eigenvalues --- 0.14649 0.14975 0.15250 0.15362 0.15836 Eigenvalues --- 0.15898 0.15947 0.15984 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16003 Eigenvalues --- 0.16004 0.16008 0.16017 0.16020 0.16030 Eigenvalues --- 0.16075 0.16128 0.16155 0.16190 0.16647 Eigenvalues --- 0.16786 0.16950 0.17420 0.17878 0.18168 Eigenvalues --- 0.18222 0.18541 0.19047 0.19237 0.19503 Eigenvalues --- 0.19588 0.19977 0.20012 0.20164 0.20414 Eigenvalues --- 0.20909 0.21533 0.22320 0.22641 0.23130 Eigenvalues --- 0.23571 0.24144 0.24561 0.24770 0.24878 Eigenvalues --- 0.24945 0.24962 0.24999 0.25004 0.25082 Eigenvalues --- 0.25178 0.25431 0.25483 0.25676 0.25788 Eigenvalues --- 0.25998 0.26300 0.26366 0.26610 0.26648 Eigenvalues --- 0.26814 0.27030 0.27308 0.27762 0.28130 Eigenvalues --- 0.28529 0.29111 0.29601 0.30241 0.30666 Eigenvalues --- 0.31208 0.31275 0.31430 0.31493 0.31500 Eigenvalues --- 0.31609 0.31679 0.31698 0.31731 0.31832 Eigenvalues --- 0.31860 0.31903 0.31912 0.31929 0.31984 Eigenvalues --- 0.32010 0.32029 0.32132 0.32422 0.33257 Eigenvalues --- 0.33697 0.33780 0.34035 0.34084 0.34160 Eigenvalues --- 0.34177 0.34222 0.34226 0.34231 0.34258 Eigenvalues --- 0.34445 0.34462 0.34612 0.37311 0.39542 Eigenvalues --- 0.39913 0.40077 0.40758 0.40901 0.41313 Eigenvalues --- 0.41408 0.41502 0.41815 0.42477 0.43183 Eigenvalues --- 0.43287 0.43370 0.43457 0.43746 0.43900 Eigenvalues --- 0.44181 0.45070 0.45347 0.45563 0.45822 Eigenvalues --- 0.45906 0.45957 0.46012 0.46784 0.47377 Eigenvalues --- 0.49233 0.52198 0.53062 0.54116 0.54443 Eigenvalues --- 0.55724 0.56446 0.57671 0.57702 0.57767 Eigenvalues --- 0.57877 0.57996 0.58143 0.58173 0.58650 Eigenvalues --- 0.62878 0.80827 0.92563 0.96237 0.96868 Eigenvalues --- 1.01371 1.91725 3.59945 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-6.38620491D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.00D-04 SmlDif= 1.00D-05 RMS Error= 0.5997241155D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.59504 0.57302 -0.08657 -0.13300 0.05150 Iteration 1 RMS(Cart)= 0.01037759 RMS(Int)= 0.00003055 Iteration 2 RMS(Cart)= 0.00006803 RMS(Int)= 0.00000878 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000878 ITry= 1 IFail=0 DXMaxC= 4.47D-02 DCOld= 1.00D+10 DXMaxT= 3.45D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53871 0.00035 -0.00003 0.00032 0.00029 2.53900 R2 2.58887 0.00011 0.00012 -0.00019 -0.00007 2.58880 R3 2.85752 0.00004 0.00007 -0.00019 -0.00012 2.85741 R4 2.87865 -0.00017 0.00027 -0.00054 -0.00027 2.87838 R5 2.06623 -0.00012 -0.00005 -0.00018 -0.00023 2.06600 R6 2.71856 0.00039 -0.00018 0.00058 0.00040 2.71896 R7 2.64291 -0.00059 0.00005 -0.00058 -0.00053 2.64238 R8 2.92832 -0.00031 -0.00004 -0.00047 -0.00051 2.92781 R9 2.07167 0.00000 -0.00003 -0.00001 -0.00004 2.07163 R10 2.70846 0.00016 -0.00010 0.00030 0.00021 2.70867 R11 2.84593 -0.00013 0.00015 -0.00041 -0.00026 2.84567 R12 2.07612 0.00009 -0.00006 0.00015 0.00009 2.07621 R13 2.69074 0.00014 -0.00010 0.00044 0.00034 2.69108 R14 2.04856 -0.00001 -0.00005 0.00004 -0.00001 2.04856 R15 2.74236 -0.00059 0.00013 -0.00092 -0.00079 2.74157 R16 1.83303 0.00009 0.00002 0.00003 0.00006 1.83308 R17 1.83347 0.00003 0.00002 0.00000 0.00003 1.83350 R18 2.53184 0.00082 -0.00008 0.00059 0.00051 2.53234 R19 2.28753 0.00004 -0.00025 0.00042 0.00017 2.28770 R20 2.71761 0.00033 -0.00024 0.00070 0.00045 2.71806 R21 2.06138 0.00004 -0.00006 0.00016 0.00010 2.06148 R22 2.06466 -0.00007 0.00002 -0.00010 -0.00008 2.06457 R23 2.06627 0.00000 -0.00001 -0.00001 -0.00002 2.06625 R24 2.93835 -0.00014 -0.00001 -0.00016 -0.00017 2.93819 R25 2.06439 0.00004 -0.00012 0.00025 0.00013 2.06452 R26 2.68499 0.00006 0.00017 -0.00018 -0.00002 2.68498 R27 2.90280 0.00004 0.00013 -0.00035 -0.00022 2.90258 R28 2.92315 -0.00011 -0.00015 0.00009 -0.00006 2.92309 R29 2.06279 -0.00001 -0.00006 0.00009 0.00003 2.06283 R30 2.71119 0.00008 0.00004 0.00019 0.00023 2.71142 R31 2.62403 0.00014 -0.00006 0.00032 0.00026 2.62429 R32 2.91311 -0.00009 -0.00026 0.00060 0.00034 2.91345 R33 2.06475 0.00011 -0.00008 0.00018 0.00010 2.06485 R34 2.67876 -0.00017 0.00020 -0.00057 -0.00037 2.67840 R35 2.89740 -0.00060 -0.00020 -0.00031 -0.00051 2.89689 R36 2.08486 -0.00012 0.00001 -0.00024 -0.00023 2.08463 R37 2.67351 0.00044 -0.00026 0.00099 0.00073 2.67424 R38 2.06983 0.00006 -0.00005 0.00010 0.00004 2.06988 R39 2.74608 -0.00030 -0.00005 -0.00021 -0.00025 2.74582 R40 1.83548 0.00013 -0.00003 0.00015 0.00012 1.83561 R41 1.83903 0.00011 -0.00004 0.00019 0.00015 1.83918 R42 2.51129 0.00039 -0.00016 0.00052 0.00037 2.51166 R43 2.30445 0.00006 -0.00007 0.00013 0.00006 2.30451 R44 2.73518 -0.00010 -0.00002 -0.00005 -0.00007 2.73511 R45 2.91219 -0.00101 0.00009 -0.00088 -0.00079 2.91140 R46 2.07627 -0.00014 -0.00006 -0.00009 -0.00015 2.07612 R47 2.67034 -0.00009 -0.00017 0.00054 0.00037 2.67071 R48 2.90587 -0.00061 -0.00017 -0.00011 -0.00028 2.90558 R49 2.88956 -0.00015 -0.00007 -0.00031 -0.00038 2.88917 R50 2.06899 0.00005 -0.00016 0.00019 0.00003 2.06902 R51 2.73496 0.00064 -0.00041 0.00144 0.00103 2.73599 R52 2.63230 0.00013 0.00024 -0.00050 -0.00026 2.63205 R53 2.92609 -0.00005 -0.00015 -0.00021 -0.00037 2.92573 R54 2.07470 0.00014 -0.00012 0.00028 0.00016 2.07486 R55 2.68341 -0.00001 0.00009 -0.00016 -0.00007 2.68334 R56 2.91466 0.00017 0.00015 -0.00016 -0.00001 2.91465 R57 2.06943 -0.00003 -0.00006 0.00001 -0.00004 2.06938 R58 2.66146 0.00001 0.00004 0.00002 0.00006 2.66153 R59 2.06320 0.00018 -0.00018 0.00043 0.00025 2.06345 R60 2.72982 0.00034 0.00005 0.00012 0.00017 2.72999 R61 1.83704 0.00012 -0.00002 0.00012 0.00011 1.83715 R62 1.83564 -0.00003 -0.00003 0.00009 0.00006 1.83570 R63 2.49563 -0.00032 -0.00052 0.00070 0.00019 2.49582 R64 2.32359 0.00028 -0.00043 0.00076 0.00032 2.32391 R65 6.65576 0.00027 0.00670 -0.00487 0.00184 6.65761 R66 2.76958 -0.00054 -0.00020 -0.00012 -0.00031 2.76927 R67 4.92739 -0.00037 0.00070 -0.00409 -0.00340 4.92399 R68 2.05753 0.00008 -0.00014 0.00038 0.00024 2.05777 R69 2.05774 0.00007 -0.00002 0.00005 0.00003 2.05777 R70 2.05858 0.00002 0.00045 -0.00116 -0.00071 2.05787 R71 2.89576 -0.00040 -0.00017 -0.00021 -0.00038 2.89539 R72 2.08217 0.00008 -0.00001 0.00008 0.00007 2.08224 R73 2.68696 0.00001 0.00013 -0.00019 -0.00006 2.68690 R74 2.88897 0.00002 0.00006 0.00004 0.00010 2.88907 R75 2.90893 -0.00011 -0.00016 0.00041 0.00025 2.90918 R76 2.06892 -0.00006 -0.00004 -0.00005 -0.00009 2.06883 R77 2.67748 0.00020 0.00022 -0.00007 0.00015 2.67763 R78 2.67342 0.00015 -0.00005 0.00020 0.00016 2.67358 R79 2.91875 -0.00021 -0.00022 0.00000 -0.00022 2.91853 R80 2.06873 0.00001 -0.00002 0.00002 -0.00001 2.06872 R81 2.66248 0.00035 0.00004 0.00023 0.00027 2.66276 R82 2.90788 0.00036 0.00010 -0.00020 -0.00010 2.90778 R83 2.07131 0.00008 -0.00014 0.00031 0.00018 2.07148 R84 2.67283 -0.00035 0.00013 -0.00049 -0.00036 2.67247 R85 2.06773 0.00003 -0.00010 0.00018 0.00008 2.06781 R86 1.83384 0.00007 0.00003 0.00002 0.00005 1.83389 R87 1.83788 0.00002 0.00002 -0.00001 0.00001 1.83789 R88 1.84173 -0.00023 -0.00003 -0.00003 -0.00006 1.84167 R89 2.51825 0.00004 -0.00012 0.00022 0.00010 2.51835 R90 2.29951 -0.00032 0.00003 -0.00020 -0.00018 2.29933 R91 2.72575 -0.00010 0.00007 -0.00021 -0.00014 2.72561 R92 2.06487 0.00001 -0.00001 0.00003 0.00002 2.06489 R93 2.06473 0.00002 -0.00001 0.00005 0.00003 2.06476 R94 2.05849 0.00000 -0.00001 0.00001 0.00000 2.05849 R95 2.06300 0.00000 -0.00001 0.00001 0.00001 2.06301 R96 2.05722 0.00000 0.00000 0.00001 0.00001 2.05722 R97 2.06511 0.00002 0.00000 -0.00001 -0.00001 2.06510 A1 2.14386 -0.00028 -0.00008 -0.00023 -0.00032 2.14354 A2 2.21031 0.00019 0.00062 -0.00083 -0.00021 2.21011 A3 1.92222 0.00010 -0.00062 0.00134 0.00073 1.92295 A4 1.91391 0.00007 -0.00019 0.00069 0.00050 1.91441 A5 1.90491 0.00018 -0.00008 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-1.01086 D125 -3.14094 -0.00032 -0.00245 0.00178 -0.00066 3.14158 D126 -1.12898 0.00020 -0.00071 0.00047 -0.00024 -1.12921 D127 3.07940 -0.00019 -0.00001 -0.00101 -0.00103 3.07838 D128 0.94779 -0.00011 -0.00043 0.00027 -0.00016 0.94763 D129 0.39633 0.00041 0.00257 -0.00236 0.00021 0.39654 D130 -1.69029 -0.00006 0.00176 -0.00209 -0.00033 -1.69062 D131 2.54345 -0.00055 0.00061 -0.00057 0.00004 2.54349 D132 1.88735 -0.00022 -0.00348 0.00057 -0.00291 1.88444 D133 -1.19840 0.00024 0.00751 -0.00575 0.00175 -1.19665 D134 -0.52630 0.00009 0.00341 -0.00528 -0.00187 -0.52817 D135 -2.39920 -0.00039 -0.00279 -0.00012 -0.00290 -2.40210 D136 0.79823 0.00007 0.00820 -0.00644 0.00176 0.79999 D137 1.47033 -0.00009 0.00411 -0.00597 -0.00186 1.46848 D138 -0.30780 -0.00002 -0.00128 -0.00140 -0.00268 -0.31048 D139 2.88963 0.00045 0.00971 -0.00772 0.00198 2.89162 D140 -2.72145 0.00029 0.00561 -0.00726 -0.00164 -2.72308 D141 1.11879 -0.00003 -0.00135 0.00358 0.00223 1.12102 D142 -0.96827 0.00005 -0.00110 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0.00154 -0.00567 -0.00413 -1.77723 D161 0.26467 -0.00013 0.00201 -0.00720 -0.00520 0.25947 D162 -1.70684 0.00016 0.00177 -0.00472 -0.00295 -1.70980 D163 0.32899 0.00008 0.00175 -0.00536 -0.00361 0.32538 D164 2.36675 -0.00003 0.00222 -0.00690 -0.00467 2.36208 D165 0.88226 -0.00011 0.00039 -0.00081 -0.00042 0.88184 D166 3.00685 0.00006 -0.00007 0.00011 0.00005 3.00689 D167 -1.21634 0.00003 0.00011 0.00014 0.00024 -1.21610 D168 -1.51010 0.00030 0.00129 0.00205 0.00333 -1.50677 D169 0.56144 0.00007 -0.00028 0.00360 0.00332 0.56476 D170 2.69091 -0.00017 0.00021 0.00232 0.00253 2.69344 D171 2.76366 0.00040 0.00118 0.00357 0.00475 2.76841 D172 -1.44797 0.00017 -0.00039 0.00512 0.00473 -1.44324 D173 0.68149 -0.00007 0.00011 0.00384 0.00395 0.68544 D174 0.72548 0.00031 0.00083 0.00391 0.00474 0.73023 D175 2.79703 0.00008 -0.00074 0.00547 0.00473 2.80176 D176 -1.35669 -0.00016 -0.00025 0.00419 0.00394 -1.35275 D177 1.60144 0.00000 -0.00157 0.00292 0.00134 1.60279 D178 -0.61559 0.00008 -0.00081 0.00077 -0.00004 -0.61563 D179 -2.66174 -0.00007 -0.00106 0.00081 -0.00025 -2.66199 D180 2.16278 -0.00015 -0.00108 0.00148 0.00041 2.16319 D181 -2.02416 -0.00027 -0.00236 0.00216 -0.00020 -2.02436 D182 0.07491 0.00003 -0.00177 0.00229 0.00052 0.07544 D183 -0.04993 0.00028 0.00708 -0.00838 -0.00128 -0.05122 D184 3.03516 -0.00022 -0.00400 -0.00205 -0.00605 3.02911 D185 2.56618 -0.00067 0.00280 -0.00600 -0.00322 2.56297 D186 1.22946 -0.00045 -0.01000 0.01426 0.00426 1.23371 D187 -2.96837 -0.00023 -0.00953 0.01386 0.00433 -2.96404 D188 -0.92474 0.00001 -0.00991 0.01588 0.00598 -0.91877 D189 -3.07765 0.00023 -0.00241 -0.00023 -0.00263 -3.08028 D190 1.13046 -0.00019 -0.00172 -0.00124 -0.00297 1.12749 D191 -0.99359 -0.00002 -0.00157 -0.00115 -0.00272 -0.99631 D192 1.10150 0.00021 -0.00216 -0.00028 -0.00244 1.09906 D193 -0.97358 -0.00021 -0.00148 -0.00129 -0.00277 -0.97635 D194 -3.09763 -0.00004 -0.00133 -0.00120 -0.00252 -3.10015 D195 -1.03692 0.00026 -0.00178 -0.00074 -0.00252 -1.03944 D196 -3.11200 -0.00016 -0.00109 -0.00176 -0.00285 -3.11485 D197 1.04714 0.00001 -0.00094 -0.00166 -0.00260 1.04453 D198 1.03097 0.00022 0.00010 0.00130 0.00140 1.03237 D199 -1.05484 0.00023 0.00048 0.00131 0.00179 -1.05304 D200 -3.09426 -0.00007 0.00002 0.00120 0.00121 -3.09305 D201 2.73231 0.00050 0.00656 0.00817 0.01473 2.74704 D202 -0.44288 -0.00035 -0.00842 -0.00649 -0.01491 -0.45779 D203 -1.49779 0.00036 0.00686 0.00767 0.01452 -1.48326 D204 1.61020 -0.00050 -0.00812 -0.00700 -0.01512 1.59509 D205 0.57375 0.00049 0.00712 0.00784 0.01495 0.58870 D206 -2.60145 -0.00036 -0.00786 -0.00683 -0.01469 -2.61613 D207 2.96836 -0.00001 0.00031 -0.00210 -0.00179 2.96657 D208 0.90287 0.00007 0.00057 -0.00233 -0.00177 0.90111 D209 -1.11852 0.00002 0.00005 -0.00186 -0.00181 -1.12032 D210 0.93605 -0.00005 0.00021 -0.00226 -0.00205 0.93400 D211 -1.12944 0.00003 0.00047 -0.00249 -0.00203 -1.13146 D212 3.13236 -0.00002 -0.00005 -0.00201 -0.00206 3.13029 D213 -1.21056 -0.00006 0.00018 -0.00226 -0.00208 -1.21264 D214 3.00715 0.00002 0.00043 -0.00250 -0.00206 3.00508 D215 0.98575 -0.00004 -0.00008 -0.00202 -0.00210 0.98365 D216 -1.01749 0.00008 0.00059 0.00062 0.00121 -1.01628 D217 -3.11098 0.00007 0.00042 0.00081 0.00123 -3.10975 D218 1.06854 0.00003 0.00047 0.00079 0.00126 1.06981 D219 -2.90634 -0.00003 -0.00016 -0.00017 -0.00034 -2.90667 D220 -0.80909 -0.00008 -0.00008 -0.00076 -0.00084 -0.80993 D221 1.22685 0.00001 0.00003 -0.00086 -0.00083 1.22602 D222 -0.88966 0.00004 -0.00215 0.00304 0.00089 -0.88877 D223 1.17166 -0.00006 -0.00247 0.00261 0.00014 1.17180 D224 -3.07321 -0.00016 -0.00283 0.00347 0.00064 -3.07257 D225 1.16726 0.00010 -0.00245 0.00394 0.00149 1.16875 D226 -3.05461 0.00000 -0.00277 0.00351 0.00074 -3.05386 D227 -1.01629 -0.00010 -0.00313 0.00437 0.00124 -1.01505 D228 -3.06020 0.00013 -0.00206 0.00336 0.00131 -3.05889 D229 -0.99888 0.00003 -0.00238 0.00294 0.00056 -0.99832 D230 1.03943 -0.00007 -0.00274 0.00380 0.00106 1.04050 D231 -0.88790 0.00004 0.00182 -0.00261 -0.00079 -0.88869 D232 1.27851 0.00009 0.00130 -0.00191 -0.00062 1.27789 D233 -2.92563 -0.00001 0.00152 -0.00264 -0.00112 -2.92675 D234 -1.16098 0.00035 0.00376 -0.00209 0.00168 -1.15931 D235 0.91450 0.00000 0.00276 -0.00145 0.00131 0.91580 D236 3.03289 -0.00003 0.00281 -0.00182 0.00098 3.03387 D237 3.05989 0.00037 0.00430 -0.00205 0.00225 3.06214 D238 -1.14782 0.00003 0.00330 -0.00141 0.00188 -1.14594 D239 0.97057 0.00000 0.00334 -0.00179 0.00156 0.97213 D240 1.03600 0.00033 0.00455 -0.00303 0.00152 1.03752 D241 3.11148 -0.00001 0.00355 -0.00239 0.00116 3.11263 D242 -1.05332 -0.00004 0.00359 -0.00276 0.00083 -1.05249 D243 1.35039 0.00028 0.00097 0.00339 0.00437 1.35476 D244 -0.81951 0.00020 0.00071 0.00370 0.00441 -0.81509 D245 -2.86887 0.00021 0.00068 0.00371 0.00438 -2.86449 D246 3.11752 -0.00046 -0.00725 -0.00846 -0.01570 3.10182 D247 0.01013 0.00041 0.00798 0.00649 0.01447 0.02460 D248 -1.05374 0.00001 -0.00012 0.00025 0.00013 -1.05360 D249 1.05644 -0.00001 -0.00020 0.00029 0.00009 1.05653 D250 3.14129 0.00000 -0.00016 0.00025 0.00010 3.14139 Item Value Threshold Converged? Maximum Force 0.001350 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.044689 0.001800 NO RMS Displacement 0.010371 0.001200 NO Predicted change in Energy=-9.196099D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 05:31:17 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.532606 0.451420 1.942511 2 6 0 -4.743006 -0.526996 -0.207771 3 6 0 -6.085979 0.172414 -0.373042 4 6 0 -6.815855 0.120974 0.992627 5 6 0 -5.863570 0.412701 2.122085 6 1 0 -6.688192 -0.367415 -1.113116 7 1 0 -7.611122 0.878886 0.977532 8 1 0 -6.279777 0.564199 3.111519 9 1 0 -4.898720 -1.535242 0.185232 10 8 0 -3.939470 0.209252 0.731616 11 8 0 -3.987609 -0.544537 -1.384321 12 8 0 -5.838731 1.520238 -0.793488 13 1 0 -6.695318 1.935195 -0.980621 14 8 0 -7.480405 -1.129560 1.142560 15 1 0 -6.917954 -1.722818 1.665119 16 6 0 -3.480714 0.593242 3.019441 17 8 0 -3.686378 1.402891 4.067261 18 8 0 -2.472008 -0.072814 2.952863 19 6 0 -4.617392 2.499182 4.080028 20 1 0 -4.135025 3.287707 4.659327 21 1 0 -4.836052 2.858817 3.071830 22 1 0 -5.543361 2.200241 4.578793 23 6 0 -2.572717 -1.496853 -3.097898 24 6 0 -0.903803 -0.721772 -1.537349 25 6 0 -1.364305 -1.615130 -0.361534 26 6 0 -2.514852 -2.521030 -0.843734 27 6 0 -3.433697 -1.805412 -1.840529 28 1 0 -2.631637 -2.359391 -3.765812 29 1 0 -1.733946 -0.975158 0.443282 30 1 0 -2.060516 -3.350580 -1.411481 31 1 0 -4.267076 -2.460275 -2.116902 32 1 0 -1.430972 0.233382 -1.500368 33 8 0 -1.192423 -1.344314 -2.797448 34 8 0 0.470064 -0.526528 -1.483504 35 8 0 -0.346959 -2.400956 0.235422 36 1 0 0.209832 -2.785821 -0.461289 37 8 0 -3.273216 -3.034664 0.235021 38 1 0 -2.637935 -3.330411 0.910425 39 6 0 -3.103528 -0.272662 -3.858709 40 8 0 -3.962057 -0.643310 -4.803213 41 8 0 -2.782024 0.880326 -3.625423 42 6 0 1.365732 1.687883 -1.068741 43 6 0 3.255924 0.164199 -0.693271 44 6 0 3.499424 0.294338 -2.197020 45 6 0 2.183914 0.271372 -3.013055 46 6 0 0.967817 0.664909 -2.149845 47 1 0 1.704764 2.594555 -1.588355 48 1 0 4.119727 -0.551865 -2.520598 49 1 0 2.310127 1.041151 -3.781617 50 1 0 0.177685 1.078094 -2.780146 51 1 0 2.814675 -0.804517 -0.437059 52 8 0 2.387834 1.218640 -0.212891 53 8 0 4.482395 0.331860 -0.054833 54 8 0 4.117997 1.542458 -2.472438 55 1 0 4.878987 1.619353 -1.872348 56 8 0 1.954119 -0.945301 -3.684284 57 1 0 1.427635 -1.506244 -3.091158 58 6 0 0.092199 2.099363 -0.311828 59 8 0 -0.208216 1.741988 0.923632 60 8 0 -0.731728 2.763529 -0.938191 61 6 0 0.548188 0.851003 1.807655 62 1 0 1.469227 1.332269 2.132972 63 1 0 -0.136388 0.687222 2.638493 64 1 0 0.750390 -0.092608 1.303094 65 6 0 5.803018 -1.149285 1.325315 66 6 0 7.329807 0.573742 1.908568 67 6 0 6.229567 1.649988 1.942331 68 6 0 4.859998 1.002448 2.242685 69 6 0 4.616556 -0.180492 1.289230 70 1 0 5.857146 -1.581961 2.337236 71 1 0 6.185567 2.115670 0.952577 72 1 0 4.879129 0.616817 3.268617 73 1 0 3.700250 -0.709397 1.568519 74 1 0 8.264915 0.993631 1.524115 75 8 0 7.023843 -0.487191 1.020575 76 8 0 7.481907 0.126443 3.242148 77 1 0 8.301331 -0.389913 3.302990 78 8 0 6.568448 2.675519 2.847274 79 1 0 6.802022 2.240043 3.684945 80 8 0 3.793982 1.930702 2.198489 81 1 0 3.590625 2.095387 1.259708 82 6 0 5.600533 -2.314671 0.356713 83 8 0 6.751612 -2.885977 0.003733 84 8 0 4.501469 -2.707647 0.013032 85 6 0 6.643369 -4.028321 -0.870140 86 1 0 6.061125 -4.819386 -0.391411 87 1 0 6.162500 -3.742671 -1.808754 88 1 0 7.668014 -4.353696 -1.045700 89 6 0 -4.541626 0.405876 -5.614478 90 1 0 -3.750897 0.982270 -6.098539 91 1 0 -5.154984 -0.108702 -6.352129 92 1 0 -5.155582 1.064204 -4.994896 93 19 0 -3.262623 2.314871 -1.365690 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0855250 0.0296148 0.0264140 Leave Link 202 at Thu Oct 23 05:31:17 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9045.2095583580 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 05:31:17 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= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 763 770 791 793 794 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 05:31:20 2014, MaxMem= 1048576000 cpu: 23.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 05:31:20 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= 0.000548 0.001936 -0.001452 Rot= 1.000000 0.000056 0.000017 0.000051 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.86176920232 Leave Link 401 at Thu Oct 23 05:31:39 2014, MaxMem= 1048576000 cpu: 151.9 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07276264844 DIIS: error= 3.31D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07276264844 IErMin= 1 ErrMin= 3.31D-04 ErrMax= 3.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-04 BMatP= 4.38D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.31D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.878 Goal= None Shift= 0.000 RMSDP=4.55D-05 MaxDP=3.96D-03 OVMax= 3.87D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.55D-05 CP: 1.00D+00 E= -3496.07355766988 Delta-E= -0.000795021440 Rises=F Damp=F DIIS: error= 4.53D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07355766988 IErMin= 2 ErrMin= 4.53D-05 ErrMax= 4.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-06 BMatP= 4.38D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-01 0.106D+01 Coeff: -0.560D-01 0.106D+01 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=7.40D-06 MaxDP=5.24D-04 DE=-7.95D-04 OVMax= 6.97D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.78D-06 CP: 1.00D+00 1.06D+00 E= -3496.07355890610 Delta-E= -0.000001236218 Rises=F Damp=F DIIS: error= 7.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07355890610 IErMin= 2 ErrMin= 4.53D-05 ErrMax= 7.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-05 BMatP= 8.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.461D-01 0.627D+00 0.419D+00 Coeff: -0.461D-01 0.627D+00 0.419D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=4.19D-06 MaxDP=3.87D-04 DE=-1.24D-06 OVMax= 4.90D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.27D-06 CP: 1.00D+00 1.08D+00 4.87D-01 E= -3496.07356872417 Delta-E= -0.000009818074 Rises=F Damp=F DIIS: error= 1.75D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07356872417 IErMin= 4 ErrMin= 1.75D-05 ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-07 BMatP= 8.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-01 0.203D+00 0.225D+00 0.589D+00 Coeff: -0.168D-01 0.203D+00 0.225D+00 0.589D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=1.54D-04 DE=-9.82D-06 OVMax= 2.29D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.49D-07 CP: 1.00D+00 1.08D+00 5.41D-01 7.27D-01 E= -3496.07356920966 Delta-E= -0.000000485492 Rises=F Damp=F DIIS: error= 9.29D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07356920966 IErMin= 5 ErrMin= 9.29D-06 ErrMax= 9.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-07 BMatP= 8.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.604D-02 0.658D-01 0.103D+00 0.399D+00 0.438D+00 Coeff: -0.604D-02 0.658D-01 0.103D+00 0.399D+00 0.438D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=5.05D-07 MaxDP=5.45D-05 DE=-4.85D-07 OVMax= 9.14D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.62D-07 CP: 1.00D+00 1.08D+00 5.51D-01 8.01D-01 5.87D-01 E= -3496.07356938896 Delta-E= -0.000000179294 Rises=F Damp=F DIIS: error= 1.99D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07356938896 IErMin= 6 ErrMin= 1.99D-06 ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-09 BMatP= 2.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-03-0.110D-02 0.136D-01 0.947D-01 0.182D+00 0.711D+00 Coeff: -0.234D-03-0.110D-02 0.136D-01 0.947D-01 0.182D+00 0.711D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=9.47D-06 DE=-1.79D-07 OVMax= 1.40D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.94D-08 CP: 1.00D+00 1.08D+00 5.52D-01 8.16D-01 6.26D-01 CP: 8.14D-01 E= -3496.07356939361 Delta-E= -0.000000004655 Rises=F Damp=F DIIS: error= 6.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07356939361 IErMin= 7 ErrMin= 6.43D-07 ErrMax= 6.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-09 BMatP= 6.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.378D-03-0.652D-02-0.975D-03 0.207D-01 0.686D-01 0.416D+00 Coeff-Com: 0.502D+00 Coeff: 0.378D-03-0.652D-02-0.975D-03 0.207D-01 0.686D-01 0.416D+00 Coeff: 0.502D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=4.70D-08 MaxDP=4.87D-06 DE=-4.65D-09 OVMax= 7.02D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.26D-08 CP: 1.00D+00 1.08D+00 5.53D-01 8.18D-01 6.34D-01 CP: 8.58D-01 6.64D-01 E= -3496.07356939479 Delta-E= -0.000000001181 Rises=F Damp=F DIIS: error= 3.08D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07356939479 IErMin= 8 ErrMin= 3.08D-07 ErrMax= 3.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 1.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-03-0.343D-02-0.218D-02-0.797D-03 0.144D-01 0.136D+00 Coeff-Com: 0.273D+00 0.583D+00 Coeff: 0.232D-03-0.343D-02-0.218D-02-0.797D-03 0.144D-01 0.136D+00 Coeff: 0.273D+00 0.583D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=2.39D-06 DE=-1.18D-09 OVMax= 2.79D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.26D-08 CP: 1.00D+00 1.08D+00 5.53D-01 8.19D-01 6.36D-01 CP: 8.72D-01 7.23D-01 7.65D-01 E= -3496.07356939466 Delta-E= 0.000000000135 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -3496.07356939479 IErMin= 9 ErrMin= 1.55D-07 ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-11 BMatP= 1.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.813D-04-0.106D-02-0.113D-02-0.355D-02-0.157D-02 0.204D-01 Coeff-Com: 0.910D-01 0.360D+00 0.536D+00 Coeff: 0.813D-04-0.106D-02-0.113D-02-0.355D-02-0.157D-02 0.204D-01 Coeff: 0.910D-01 0.360D+00 0.536D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=7.03D-09 MaxDP=1.25D-06 DE= 1.35D-10 OVMax= 1.59D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.14D-09 CP: 1.00D+00 1.08D+00 5.53D-01 8.19D-01 6.37D-01 CP: 8.76D-01 7.31D-01 8.42D-01 7.12D-01 E= -3496.07356939481 Delta-E= -0.000000000155 Rises=F Damp=F DIIS: error= 6.39D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07356939481 IErMin=10 ErrMin= 6.39D-08 ErrMax= 6.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-12 BMatP= 3.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-04-0.858D-04-0.325D-03-0.190D-02-0.303D-02-0.844D-02 Coeff-Com: 0.113D-01 0.119D+00 0.323D+00 0.561D+00 Coeff: 0.121D-04-0.858D-04-0.325D-03-0.190D-02-0.303D-02-0.844D-02 Coeff: 0.113D-01 0.119D+00 0.323D+00 0.561D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=2.76D-09 MaxDP=4.30D-07 DE=-1.55D-10 OVMax= 4.36D-07 SCF Done: E(RB3LYP) = -3496.07356939 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0075 KE= 3.470114508820D+03 PE=-2.626225174654D+04 EE= 1.025085410997D+04 Leave Link 502 at Thu Oct 23 05:36:02 2014, MaxMem= 1048576000 cpu: 2094.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 05:36:03 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 Thu Oct 23 05:36:03 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 05:37:24 2014, MaxMem= 1048576000 cpu: 646.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.55977015D+00 2.00619860D-01-1.38137974D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185622 -0.000086709 0.000383957 2 6 -0.000263465 -0.000149599 -0.000515898 3 6 -0.000090292 0.000154635 0.000229296 4 6 0.000069868 -0.000109839 -0.000111443 5 6 0.000010613 0.000107827 -0.000141591 6 1 -0.000001033 -0.000077969 0.000013621 7 1 0.000028777 0.000149468 0.000012604 8 1 -0.000156586 -0.000241438 -0.000079697 9 1 0.000084447 0.000092132 0.000147744 10 8 0.000332150 0.000149079 -0.000074896 11 8 0.000259044 -0.000336598 0.000132205 12 8 0.000230293 -0.000044640 0.000009776 13 1 -0.000017792 0.000061624 -0.000039379 14 8 -0.000024054 -0.000103934 -0.000034965 15 1 0.000002426 0.000057941 0.000078770 16 6 0.000138205 -0.000549284 -0.000539527 17 8 -0.000052804 0.000106325 0.000311868 18 8 -0.000048564 0.000225705 0.000059456 19 6 -0.000149965 0.000301765 -0.000040305 20 1 0.000017494 -0.000034925 0.000054309 21 1 0.000023065 -0.000031499 0.000031407 22 1 0.000039421 0.000026756 0.000055623 23 6 -0.000257458 -0.000422316 0.000113097 24 6 0.000132761 -0.000134499 0.000131744 25 6 -0.000057962 0.000026143 -0.000181879 26 6 -0.000203163 0.000161404 -0.000309311 27 6 -0.000263587 0.000392508 0.000317798 28 1 -0.000032975 0.000015242 -0.000063106 29 1 -0.000166608 0.000034759 0.000039195 30 1 0.000113008 0.000090154 0.000039299 31 1 0.000066036 -0.000203275 0.000032480 32 1 -0.000006878 -0.000069486 -0.000036292 33 8 0.000031008 0.000248474 -0.000193771 34 8 0.000271841 0.000207980 0.000113473 35 8 0.000008818 0.000110551 0.000046891 36 1 0.000017990 -0.000068719 -0.000057080 37 8 -0.000176669 0.000189302 0.000239359 38 1 0.000049316 -0.000285422 -0.000112693 39 6 0.000331762 0.000212544 0.000025527 40 8 -0.000165454 0.000015122 -0.000189588 41 8 0.000002409 -0.000084801 0.000018146 42 6 0.000171225 0.000521777 -0.000664731 43 6 0.000458903 -0.000192693 -0.000277180 44 6 -0.000200550 -0.000006351 0.000028433 45 6 0.000009220 0.000085416 0.000008906 46 6 -0.000153817 -0.000380644 0.000545012 47 1 -0.000181311 -0.000060656 -0.000058125 48 1 0.000030762 -0.000132026 0.000035872 49 1 0.000109938 0.000071954 0.000075500 50 1 0.000022994 0.000040376 -0.000171394 51 1 -0.000067574 -0.000019947 0.000133215 52 8 -0.000665273 -0.000088661 0.000226444 53 8 -0.000017487 0.000248967 0.000018468 54 8 -0.000110440 0.000032989 -0.000052076 55 1 0.000045145 -0.000000855 0.000066750 56 8 -0.000042346 -0.000043394 -0.000093321 57 1 0.000014394 -0.000007831 0.000031951 58 6 -0.000070585 0.000237994 0.001018413 59 8 0.000750438 -0.000557688 -0.000363552 60 8 -0.000274452 -0.000157636 -0.000288633 61 6 -0.000366745 0.000478792 0.000279813 62 1 0.000147275 -0.000215448 -0.000192961 63 1 0.000044891 0.000159762 0.000054659 64 1 0.000075545 -0.000095906 -0.000231589 65 6 -0.000158378 0.000394086 -0.000485731 66 6 0.000163129 0.000115354 0.000024727 67 6 -0.000065733 -0.000242518 -0.000061846 68 6 -0.000124198 0.000241156 0.000013699 69 6 0.000213871 -0.000503591 -0.000013210 70 1 -0.000098306 -0.000064778 -0.000043252 71 1 -0.000104372 -0.000068540 -0.000038037 72 1 0.000057746 -0.000133932 -0.000012295 73 1 -0.000021840 0.000043006 0.000017489 74 1 -0.000030689 0.000063785 0.000079225 75 8 -0.000089205 0.000034797 -0.000192236 76 8 -0.000025132 0.000076409 0.000155322 77 1 0.000014328 -0.000071873 -0.000029378 78 8 -0.000008360 0.000261836 0.000210221 79 1 0.000082085 -0.000063199 -0.000040465 80 8 0.000324195 0.000214081 -0.000019141 81 1 -0.000130083 -0.000177808 0.000097941 82 6 -0.000279559 -0.001084502 0.001216592 83 8 0.000206114 0.000252137 -0.000376396 84 8 0.000051527 0.000683042 -0.000434101 85 6 0.000017857 0.000086659 0.000055024 86 1 -0.000016610 0.000011607 0.000006679 87 1 -0.000001082 -0.000030733 -0.000013770 88 1 -0.000002578 -0.000007479 -0.000025021 89 6 0.000001869 -0.000096790 0.000080542 90 1 0.000006833 0.000015438 0.000020781 91 1 0.000010457 0.000005145 -0.000009021 92 1 0.000020504 0.000032674 0.000011930 93 19 -0.000055605 -0.000006250 -0.000242370 ------------------------------------------------------------------- Cartesian Forces: Max 0.001216592 RMS 0.000225552 Leave Link 716 at Thu Oct 23 05:37:24 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001361006 RMS 0.000176221 Search for a local minimum. Step number 30 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17622D-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 22 25 26 27 28 29 30 DE= -8.02D-05 DEPred=-9.20D-05 R= 8.72D-01 TightC=F SS= 1.41D+00 RLast= 6.89D-02 DXNew= 5.8013D-01 2.0656D-01 Trust test= 8.72D-01 RLast= 6.89D-02 DXMaxT set to 3.45D-01 ITU= 1 0 1 0 1 0 -1 -1 1 1 1 0 1 0 -1 1 0 -1 0 -1 ITU= 1 1 0 -1 0 0 0 -1 1 0 Eigenvalues --- 0.00257 0.00294 0.00332 0.00354 0.00384 Eigenvalues --- 0.00490 0.00508 0.00559 0.00616 0.00745 Eigenvalues --- 0.00823 0.00917 0.00922 0.01134 0.01190 Eigenvalues --- 0.01285 0.01380 0.01425 0.01493 0.01498 Eigenvalues --- 0.01503 0.01512 0.01550 0.01553 0.01614 Eigenvalues --- 0.01663 0.01690 0.01692 0.01711 0.01715 Eigenvalues --- 0.01727 0.01857 0.01884 0.01993 0.02035 Eigenvalues --- 0.02224 0.02260 0.02298 0.02484 0.02674 Eigenvalues --- 0.02816 0.03057 0.03167 0.03249 0.03291 Eigenvalues --- 0.03336 0.03687 0.03907 0.04153 0.04195 Eigenvalues --- 0.04268 0.04320 0.04394 0.04422 0.04548 Eigenvalues --- 0.04586 0.04687 0.04699 0.04818 0.04864 Eigenvalues --- 0.04902 0.04948 0.05124 0.05145 0.05186 Eigenvalues --- 0.05242 0.05308 0.05372 0.05474 0.05658 Eigenvalues --- 0.05700 0.05718 0.05791 0.05827 0.06026 Eigenvalues --- 0.06190 0.06306 0.06407 0.06555 0.06670 Eigenvalues --- 0.06767 0.06849 0.06947 0.07012 0.07058 Eigenvalues --- 0.07072 0.07149 0.07200 0.07300 0.07486 Eigenvalues --- 0.07760 0.07782 0.08032 0.08497 0.08513 Eigenvalues --- 0.08605 0.09193 0.09571 0.09756 0.10145 Eigenvalues --- 0.10205 0.10308 0.10363 0.10499 0.10583 Eigenvalues --- 0.10780 0.10784 0.10818 0.11122 0.11329 Eigenvalues --- 0.11468 0.11733 0.11935 0.12408 0.14118 Eigenvalues --- 0.14675 0.15083 0.15293 0.15399 0.15780 Eigenvalues --- 0.15927 0.15964 0.15982 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16001 Eigenvalues --- 0.16004 0.16012 0.16019 0.16030 0.16045 Eigenvalues --- 0.16069 0.16127 0.16163 0.16325 0.16539 Eigenvalues --- 0.16809 0.16941 0.17429 0.17871 0.18147 Eigenvalues --- 0.18233 0.18539 0.19031 0.19247 0.19524 Eigenvalues --- 0.19574 0.19976 0.20148 0.20242 0.20399 Eigenvalues --- 0.21002 0.21357 0.22184 0.22699 0.23200 Eigenvalues --- 0.23557 0.24174 0.24542 0.24797 0.24888 Eigenvalues --- 0.24957 0.24981 0.24986 0.25020 0.25092 Eigenvalues --- 0.25167 0.25240 0.25466 0.25576 0.25771 Eigenvalues --- 0.26005 0.26233 0.26453 0.26558 0.26632 Eigenvalues --- 0.26727 0.26965 0.27459 0.27622 0.28082 Eigenvalues --- 0.28635 0.29160 0.29674 0.30379 0.30514 Eigenvalues --- 0.31246 0.31258 0.31414 0.31496 0.31517 Eigenvalues --- 0.31584 0.31636 0.31691 0.31738 0.31836 Eigenvalues --- 0.31890 0.31900 0.31926 0.31939 0.31984 Eigenvalues --- 0.32008 0.32028 0.32128 0.32807 0.33417 Eigenvalues --- 0.33695 0.33821 0.34036 0.34141 0.34170 Eigenvalues --- 0.34178 0.34218 0.34226 0.34231 0.34257 Eigenvalues --- 0.34444 0.34460 0.34478 0.37452 0.39471 Eigenvalues --- 0.39919 0.40109 0.40755 0.40934 0.41050 Eigenvalues --- 0.41377 0.41485 0.41789 0.42562 0.43072 Eigenvalues --- 0.43264 0.43369 0.43458 0.43751 0.43907 Eigenvalues --- 0.44042 0.45071 0.45308 0.45579 0.45753 Eigenvalues --- 0.45841 0.45947 0.46015 0.46975 0.47385 Eigenvalues --- 0.48963 0.52170 0.53043 0.54130 0.54463 Eigenvalues --- 0.55987 0.56458 0.57654 0.57710 0.57759 Eigenvalues --- 0.57902 0.57960 0.58118 0.58153 0.58533 Eigenvalues --- 0.63144 0.80632 0.93530 0.96219 0.96968 Eigenvalues --- 1.01638 1.88248 3.54545 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-3.05786979D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.01D-04 SmlDif= 1.00D-05 RMS Error= 0.4690160593D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.89503 0.10789 0.11297 -0.07827 -0.03762 Iteration 1 RMS(Cart)= 0.01368904 RMS(Int)= 0.00002693 Iteration 2 RMS(Cart)= 0.00007342 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000284 ITry= 1 IFail=0 DXMaxC= 5.55D-02 DCOld= 1.00D+10 DXMaxT= 3.45D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53900 0.00016 -0.00002 0.00054 0.00052 2.53952 R2 2.58880 0.00019 -0.00007 0.00009 0.00002 2.58882 R3 2.85741 -0.00006 0.00000 -0.00040 -0.00041 2.85700 R4 2.87838 -0.00018 0.00007 -0.00051 -0.00045 2.87794 R5 2.06600 -0.00005 0.00000 -0.00035 -0.00035 2.06564 R6 2.71896 0.00031 0.00004 0.00082 0.00086 2.71982 R7 2.64238 -0.00036 0.00011 -0.00103 -0.00092 2.64145 R8 2.92781 -0.00022 0.00005 -0.00111 -0.00106 2.92674 R9 2.07163 0.00003 -0.00003 -0.00005 -0.00007 2.07156 R10 2.70867 0.00007 -0.00004 0.00022 0.00018 2.70885 R11 2.84567 -0.00009 0.00003 -0.00045 -0.00042 2.84525 R12 2.07621 0.00008 -0.00005 0.00020 0.00015 2.07637 R13 2.69108 0.00005 0.00004 0.00056 0.00060 2.69168 R14 2.04856 -0.00005 0.00000 -0.00010 -0.00010 2.04846 R15 2.74157 -0.00050 0.00008 -0.00170 -0.00162 2.73994 R16 1.83308 0.00005 -0.00001 0.00011 0.00010 1.83319 R17 1.83350 0.00001 0.00000 0.00004 0.00004 1.83354 R18 2.53234 0.00057 -0.00012 0.00096 0.00084 2.53318 R19 2.28770 -0.00017 0.00002 0.00013 0.00015 2.28785 R20 2.71806 0.00025 -0.00001 0.00082 0.00082 2.71887 R21 2.06148 0.00001 0.00002 0.00014 0.00015 2.06163 R22 2.06457 -0.00004 0.00000 -0.00014 -0.00014 2.06443 R23 2.06625 -0.00002 -0.00001 -0.00009 -0.00010 2.06615 R24 2.93819 -0.00004 0.00000 -0.00002 -0.00002 2.93817 R25 2.06452 0.00003 -0.00003 0.00017 0.00014 2.06467 R26 2.68498 0.00002 -0.00005 0.00026 0.00021 2.68519 R27 2.90258 0.00004 -0.00001 -0.00013 -0.00014 2.90244 R28 2.92309 -0.00006 0.00001 0.00010 0.00011 2.92320 R29 2.06283 -0.00006 0.00003 -0.00011 -0.00009 2.06274 R30 2.71142 0.00013 -0.00014 0.00027 0.00012 2.71154 R31 2.62429 -0.00006 -0.00003 0.00033 0.00030 2.62459 R32 2.91345 -0.00013 -0.00004 0.00018 0.00014 2.91359 R33 2.06485 0.00011 -0.00003 0.00020 0.00018 2.06503 R34 2.67840 -0.00001 -0.00002 -0.00042 -0.00043 2.67796 R35 2.89689 -0.00046 0.00011 -0.00134 -0.00122 2.89566 R36 2.08463 -0.00004 0.00002 -0.00035 -0.00033 2.08430 R37 2.67424 0.00020 -0.00004 0.00111 0.00107 2.67531 R38 2.06988 0.00006 -0.00004 0.00009 0.00005 2.06992 R39 2.74582 -0.00023 0.00000 -0.00059 -0.00059 2.74523 R40 1.83561 0.00008 -0.00001 0.00022 0.00021 1.83582 R41 1.83918 0.00004 0.00000 0.00022 0.00022 1.83940 R42 2.51166 0.00015 -0.00009 0.00044 0.00035 2.51201 R43 2.30451 -0.00007 0.00000 0.00004 0.00004 2.30455 R44 2.73511 -0.00010 0.00002 -0.00019 -0.00017 2.73494 R45 2.91140 -0.00035 0.00006 -0.00124 -0.00118 2.91023 R46 2.07612 -0.00008 0.00000 -0.00031 -0.00031 2.07580 R47 2.67071 -0.00011 0.00001 0.00027 0.00028 2.67099 R48 2.90558 -0.00024 0.00002 -0.00095 -0.00092 2.90466 R49 2.88917 -0.00007 0.00009 -0.00044 -0.00034 2.88883 R50 2.06902 0.00008 0.00001 0.00006 0.00007 2.06909 R51 2.73599 0.00024 -0.00016 0.00126 0.00110 2.73709 R52 2.63205 0.00003 -0.00012 -0.00053 -0.00065 2.63139 R53 2.92573 -0.00005 0.00011 -0.00053 -0.00042 2.92530 R54 2.07486 0.00011 -0.00006 0.00026 0.00020 2.07507 R55 2.68334 -0.00001 -0.00005 -0.00013 -0.00018 2.68316 R56 2.91465 -0.00008 -0.00019 -0.00045 -0.00064 2.91401 R57 2.06938 0.00001 0.00000 -0.00005 -0.00005 2.06933 R58 2.66153 0.00008 0.00006 0.00027 0.00033 2.66186 R59 2.06345 0.00010 -0.00004 0.00036 0.00032 2.06377 R60 2.72999 0.00010 0.00002 0.00020 0.00022 2.73020 R61 1.83715 0.00008 -0.00002 0.00019 0.00017 1.83732 R62 1.83570 0.00002 0.00004 0.00016 0.00020 1.83590 R63 2.49582 -0.00051 -0.00003 -0.00047 -0.00050 2.49532 R64 2.32391 0.00013 -0.00004 0.00043 0.00041 2.32431 R65 6.65761 0.00030 0.00041 0.01078 0.01117 6.66878 R66 2.76927 -0.00030 0.00016 -0.00057 -0.00042 2.76885 R67 4.92399 -0.00018 -0.00069 -0.00499 -0.00565 4.91833 R68 2.05777 -0.00003 0.00011 0.00031 0.00042 2.05819 R69 2.05777 -0.00001 -0.00001 -0.00008 -0.00009 2.05768 R70 2.05787 0.00020 -0.00004 -0.00058 -0.00062 2.05725 R71 2.89539 -0.00042 0.00012 -0.00079 -0.00067 2.89472 R72 2.08224 -0.00002 -0.00002 0.00000 -0.00002 2.08221 R73 2.68690 0.00008 -0.00003 0.00003 0.00000 2.68690 R74 2.88907 -0.00018 0.00006 -0.00011 -0.00005 2.88902 R75 2.90918 -0.00005 0.00007 0.00009 0.00017 2.90935 R76 2.06883 -0.00003 0.00001 -0.00017 -0.00017 2.06866 R77 2.67763 0.00019 -0.00005 0.00024 0.00020 2.67783 R78 2.67358 0.00012 -0.00003 0.00031 0.00027 2.67385 R79 2.91853 -0.00012 0.00000 -0.00053 -0.00053 2.91801 R80 2.06872 0.00001 -0.00002 -0.00004 -0.00006 2.06866 R81 2.66276 0.00027 -0.00008 0.00060 0.00052 2.66328 R82 2.90778 0.00022 -0.00002 0.00023 0.00021 2.90799 R83 2.07148 0.00004 -0.00002 0.00025 0.00022 2.07171 R84 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-1.78411 D161 0.25947 -0.00002 0.00133 -0.00811 -0.00678 0.25269 D162 -1.70980 0.00001 0.00080 -0.00539 -0.00460 -1.71439 D163 0.32538 0.00000 0.00083 -0.00661 -0.00578 0.31960 D164 2.36208 0.00002 0.00136 -0.00703 -0.00567 2.35640 D165 0.88184 -0.00005 0.00024 -0.00085 -0.00060 0.88123 D166 3.00689 0.00002 0.00007 -0.00036 -0.00029 3.00660 D167 -1.21610 0.00000 0.00007 0.00018 0.00025 -1.21585 D168 -1.50677 -0.00004 -0.00120 0.00558 0.00438 -1.50239 D169 0.56476 0.00011 -0.00100 0.00705 0.00605 0.57081 D170 2.69344 -0.00006 -0.00073 0.00535 0.00462 2.69806 D171 2.76841 0.00002 -0.00147 0.00800 0.00654 2.77495 D172 -1.44324 0.00018 -0.00127 0.00948 0.00821 -1.43503 D173 0.68544 0.00000 -0.00100 0.00778 0.00678 0.69221 D174 0.73023 -0.00003 -0.00162 0.00718 0.00557 0.73579 D175 2.80176 0.00013 -0.00142 0.00866 0.00723 2.80899 D176 -1.35275 -0.00005 -0.00115 0.00696 0.00580 -1.34695 D177 1.60279 -0.00004 0.00043 0.00211 0.00253 1.60532 D178 -0.61563 0.00003 0.00078 0.00095 0.00173 -0.61390 D179 -2.66199 -0.00004 0.00090 0.00036 0.00126 -2.66073 D180 2.16319 -0.00023 0.00080 -0.00859 -0.00778 2.15540 D181 -2.02436 -0.00023 0.00071 -0.00794 -0.00724 -2.03160 D182 0.07544 -0.00006 0.00108 -0.00704 -0.00596 0.06948 D183 -0.05122 0.00001 -0.00104 -0.00403 -0.00506 -0.05628 D184 3.02911 -0.00009 -0.00170 -0.01166 -0.01337 3.01574 D185 2.56297 -0.00027 -0.00089 -0.00312 -0.00400 2.55896 D186 1.23371 -0.00040 0.00394 0.00000 0.00394 1.23765 D187 -2.96404 -0.00022 0.00391 0.00102 0.00493 -2.95911 D188 -0.91877 -0.00010 0.00374 0.00351 0.00725 -0.91152 D189 -3.08028 0.00026 -0.00005 0.00227 0.00222 -3.07807 D190 1.12749 0.00000 -0.00012 0.00069 0.00057 1.12806 D191 -0.99631 0.00004 -0.00026 0.00083 0.00057 -0.99574 D192 1.09906 0.00020 -0.00007 0.00138 0.00131 1.10037 D193 -0.97635 -0.00006 -0.00014 -0.00020 -0.00034 -0.97668 D194 -3.10015 -0.00002 -0.00027 -0.00006 -0.00034 -3.10049 D195 -1.03944 0.00017 -0.00008 0.00122 0.00115 -1.03829 D196 -3.11485 -0.00008 -0.00015 -0.00035 -0.00050 -3.11535 D197 1.04453 -0.00005 -0.00028 -0.00022 -0.00050 1.04403 D198 1.03237 0.00013 -0.00038 0.00062 0.00024 1.03260 D199 -1.05304 0.00006 -0.00046 0.00038 -0.00008 -1.05312 D200 -3.09305 -0.00008 -0.00043 -0.00003 -0.00046 -3.09350 D201 2.74704 -0.00023 -0.00165 0.00225 0.00061 2.74765 D202 -0.45779 0.00040 -0.00081 0.01433 0.01352 -0.44427 D203 -1.48326 -0.00032 -0.00159 0.00113 -0.00047 -1.48373 D204 1.59509 0.00031 -0.00076 0.01321 0.01245 1.60753 D205 0.58870 -0.00021 -0.00163 0.00212 0.00050 0.58920 D206 -2.61613 0.00042 -0.00079 0.01420 0.01341 -2.60272 D207 2.96657 0.00000 0.00036 -0.00054 -0.00018 2.96639 D208 0.90111 0.00006 0.00031 -0.00005 0.00026 0.90137 D209 -1.12032 0.00002 0.00037 -0.00050 -0.00013 -1.12045 D210 0.93400 -0.00002 0.00031 -0.00103 -0.00072 0.93328 D211 -1.13146 0.00004 0.00026 -0.00054 -0.00028 -1.13174 D212 3.13029 0.00000 0.00032 -0.00099 -0.00067 3.12962 D213 -1.21264 -0.00002 0.00050 -0.00073 -0.00023 -1.21287 D214 3.00508 0.00004 0.00044 -0.00023 0.00021 3.00529 D215 0.98365 0.00000 0.00050 -0.00068 -0.00018 0.98347 D216 -1.01628 0.00002 0.00022 0.00029 0.00051 -1.01577 D217 -3.10975 0.00003 0.00012 0.00037 0.00048 -3.10927 D218 1.06981 -0.00002 0.00011 -0.00003 0.00008 1.06988 D219 -2.90667 -0.00007 0.00031 -0.00164 -0.00134 -2.90801 D220 -0.80993 -0.00007 0.00043 -0.00221 -0.00178 -0.81171 D221 1.22602 0.00003 0.00034 -0.00160 -0.00126 1.22476 D222 -0.88877 0.00005 -0.00066 0.00179 0.00113 -0.88764 D223 1.17180 -0.00004 -0.00090 0.00019 -0.00071 1.17109 D224 -3.07257 -0.00007 -0.00115 0.00093 -0.00022 -3.07278 D225 1.16875 0.00007 -0.00065 0.00252 0.00187 1.17062 D226 -3.05386 -0.00001 -0.00090 0.00092 0.00003 -3.05384 D227 -1.01505 -0.00004 -0.00115 0.00166 0.00052 -1.01453 D228 -3.05889 0.00008 -0.00065 0.00236 0.00171 -3.05719 D229 -0.99832 0.00000 -0.00090 0.00076 -0.00013 -0.99846 D230 1.04050 -0.00003 -0.00115 0.00150 0.00036 1.04085 D231 -0.88869 0.00005 -0.00066 0.00088 0.00022 -0.88847 D232 1.27789 0.00010 -0.00080 0.00120 0.00040 1.27829 D233 -2.92675 0.00002 -0.00068 0.00015 -0.00053 -2.92728 D234 -1.15931 0.00016 0.00088 -0.00117 -0.00029 -1.15960 D235 0.91580 -0.00004 0.00063 -0.00130 -0.00067 0.91514 D236 3.03387 -0.00002 0.00060 -0.00181 -0.00121 3.03266 D237 3.06214 0.00019 0.00119 0.00006 0.00124 3.06338 D238 -1.14594 -0.00001 0.00094 -0.00007 0.00086 -1.14507 D239 0.97213 0.00001 0.00091 -0.00058 0.00032 0.97245 D240 1.03752 0.00012 0.00134 -0.00135 -0.00001 1.03751 D241 3.11263 -0.00008 0.00109 -0.00148 -0.00039 3.11224 D242 -1.05249 -0.00006 0.00106 -0.00199 -0.00093 -1.05342 D243 1.35476 0.00015 -0.00053 0.00908 0.00855 1.36331 D244 -0.81509 0.00012 -0.00069 0.00861 0.00792 -0.80717 D245 -2.86449 0.00012 -0.00069 0.00874 0.00805 -2.85644 D246 3.10182 0.00029 0.00047 0.00498 0.00545 3.10726 D247 0.02460 -0.00033 -0.00039 -0.00727 -0.00766 0.01695 D248 -1.05360 0.00001 0.00007 0.00025 0.00032 -1.05328 D249 1.05653 -0.00001 0.00007 0.00005 0.00012 1.05665 D250 3.14139 0.00000 0.00007 0.00015 0.00022 -3.14158 Item Value Threshold Converged? Maximum Force 0.001361 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.055458 0.001800 NO RMS Displacement 0.013704 0.001200 NO Predicted change in Energy=-5.627893D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 05:37:25 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.515786 0.454505 1.939609 2 6 0 -4.734952 -0.525348 -0.208349 3 6 0 -6.079310 0.171887 -0.369320 4 6 0 -6.803162 0.122106 0.998977 5 6 0 -5.846235 0.413115 2.124392 6 1 0 -6.684084 -0.371000 -1.104996 7 1 0 -7.596644 0.882055 0.986595 8 1 0 -6.259354 0.559596 3.115820 9 1 0 -4.886724 -1.532001 0.189728 10 8 0 -3.927694 0.214314 0.725851 11 8 0 -3.986147 -0.546272 -1.388473 12 8 0 -5.835080 1.519059 -0.793925 13 1 0 -6.693090 1.932455 -0.978257 14 8 0 -7.468558 -1.127876 1.152721 15 1 0 -6.907094 -1.718883 1.678923 16 6 0 -3.460654 0.600020 3.012566 17 8 0 -3.670928 1.400511 4.067053 18 8 0 -2.446680 -0.057464 2.939628 19 6 0 -4.599778 2.499126 4.085223 20 1 0 -4.113771 3.285918 4.663990 21 1 0 -4.821730 2.860397 3.078411 22 1 0 -5.523975 2.200982 4.587626 23 6 0 -2.570611 -1.503910 -3.097282 24 6 0 -0.905546 -0.726505 -1.534142 25 6 0 -1.369321 -1.617943 -0.358079 26 6 0 -2.519122 -2.523825 -0.842323 27 6 0 -3.434870 -1.808559 -1.841221 28 1 0 -2.628632 -2.368181 -3.763156 29 1 0 -1.740799 -0.976533 0.444873 30 1 0 -2.063158 -3.353014 -1.408953 31 1 0 -4.268197 -2.463524 -2.117612 32 1 0 -1.434067 0.227964 -1.500284 33 8 0 -1.190839 -1.350532 -2.794338 34 8 0 0.468164 -0.529956 -1.477066 35 8 0 -0.353821 -2.403848 0.241368 36 1 0 0.202668 -2.790991 -0.454479 37 8 0 -3.279782 -3.038790 0.234922 38 1 0 -2.644843 -3.344844 0.906213 39 6 0 -3.096513 -0.280948 -3.863312 40 8 0 -3.955534 -0.651482 -4.807677 41 8 0 -2.765399 0.871055 -3.638649 42 6 0 1.357254 1.690126 -1.074744 43 6 0 3.248588 0.170918 -0.685144 44 6 0 3.494797 0.291370 -2.189073 45 6 0 2.181574 0.265830 -3.008285 46 6 0 0.963217 0.659194 -2.148798 47 1 0 1.694033 2.594171 -1.600018 48 1 0 4.114537 -0.558047 -2.505596 49 1 0 2.310086 1.035880 -3.776159 50 1 0 0.172632 1.066295 -2.782776 51 1 0 2.806961 -0.796256 -0.423644 52 8 0 2.378430 1.228385 -0.213483 53 8 0 4.473446 0.342373 -0.045373 54 8 0 4.115163 1.537277 -2.469943 55 1 0 4.874665 1.616762 -1.868160 56 8 0 1.954636 -0.951360 -3.679917 57 1 0 1.425398 -1.511496 -3.088307 58 6 0 0.083742 2.103265 -0.319697 59 8 0 -0.214147 1.748486 0.916840 60 8 0 -0.744407 2.757360 -0.951491 61 6 0 0.544043 0.855740 1.797183 62 1 0 1.465889 1.337105 2.120810 63 1 0 -0.139375 0.689968 2.628516 64 1 0 0.747758 -0.085393 1.289322 65 6 0 5.794110 -1.144961 1.325610 66 6 0 7.325511 0.571837 1.913821 67 6 0 6.227195 1.649864 1.956316 68 6 0 4.857041 1.003820 2.255788 69 6 0 4.609566 -0.174131 1.297025 70 1 0 5.849125 -1.583011 2.335155 71 1 0 6.180849 2.121670 0.969607 72 1 0 4.878437 0.611767 3.279365 73 1 0 3.693308 -0.703418 1.575846 74 1 0 8.260226 0.992587 1.529608 75 8 0 7.015609 -0.484043 1.021018 76 8 0 7.479680 0.116874 3.244721 77 1 0 8.297745 -0.402299 3.300484 78 8 0 6.571022 2.669111 2.866903 79 1 0 6.805860 2.227320 3.700923 80 8 0 3.793694 1.935241 2.219351 81 1 0 3.583380 2.100256 1.282169 82 6 0 5.585692 -2.304927 0.351817 83 8 0 6.734007 -2.878186 -0.007366 84 8 0 4.484724 -2.684137 -0.000639 85 6 0 6.619512 -4.011378 -0.892124 86 1 0 6.033448 -4.804063 -0.420758 87 1 0 6.139481 -3.714334 -1.827649 88 1 0 7.642253 -4.340535 -1.071713 89 6 0 -4.523771 0.396713 -5.628031 90 1 0 -3.726530 0.961167 -6.115501 91 1 0 -5.141322 -0.117298 -6.362582 92 1 0 -5.131707 1.066429 -5.014789 93 19 0 -3.272969 2.320646 -1.386861 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0854583 0.0296980 0.0264620 Leave Link 202 at Thu Oct 23 05:37:25 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9049.2425346327 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 05:37:25 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= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 763 776 791 793 794 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 05:37:28 2014, MaxMem= 1048576000 cpu: 23.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 05:37:28 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= -0.000778 0.001452 -0.001554 Rot= 1.000000 0.000246 0.000099 -0.000027 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.86146598519 Leave Link 401 at Thu Oct 23 05:37:47 2014, MaxMem= 1048576000 cpu: 151.4 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07273317564 DIIS: error= 4.35D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07273317564 IErMin= 1 ErrMin= 4.35D-04 ErrMax= 4.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-04 BMatP= 4.64D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.35D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.879 Goal= None Shift= 0.000 RMSDP=4.42D-05 MaxDP=2.70D-03 OVMax= 3.25D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.42D-05 CP: 1.00D+00 E= -3496.07358326628 Delta-E= -0.000850090646 Rises=F Damp=F DIIS: error= 4.44D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07358326628 IErMin= 2 ErrMin= 4.44D-05 ErrMax= 4.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 4.64D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.523D-01 0.105D+01 Coeff: -0.523D-01 0.105D+01 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=8.09D-06 MaxDP=7.33D-04 DE=-8.50D-04 OVMax= 9.54D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.60D-06 CP: 1.00D+00 1.06D+00 E= -3496.07358140710 Delta-E= 0.000001859182 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07358326628 IErMin= 2 ErrMin= 4.44D-05 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-05 BMatP= 1.06D-05 IDIUse=3 WtCom= 4.80D-01 WtEn= 5.20D-01 Coeff-Com: -0.475D-01 0.649D+00 0.399D+00 Coeff-En: 0.000D+00 0.543D+00 0.457D+00 Coeff: -0.228D-01 0.594D+00 0.429D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=5.56D-06 MaxDP=6.73D-04 DE= 1.86D-06 OVMax= 9.32D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.92D-06 CP: 1.00D+00 1.07D+00 3.81D-01 E= -3496.07359464375 Delta-E= -0.000013236648 Rises=F Damp=F DIIS: error= 4.73D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07359464375 IErMin= 2 ErrMin= 4.44D-05 ErrMax= 4.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-06 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-01 0.199D+00 0.288D+00 0.531D+00 Coeff: -0.177D-01 0.199D+00 0.288D+00 0.531D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=1.76D-06 MaxDP=2.03D-04 DE=-1.32D-05 OVMax= 3.07D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.47D-07 CP: 1.00D+00 1.08D+00 5.03D-01 6.09D-01 E= -3496.07359685017 Delta-E= -0.000002206425 Rises=F Damp=F DIIS: error= 8.32D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07359685017 IErMin= 5 ErrMin= 8.32D-06 ErrMax= 8.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-07 BMatP= 3.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.576D-02 0.552D-01 0.130D+00 0.306D+00 0.514D+00 Coeff: -0.576D-02 0.552D-01 0.130D+00 0.306D+00 0.514D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=4.81D-07 MaxDP=4.66D-05 DE=-2.21D-06 OVMax= 5.46D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.10D-07 CP: 1.00D+00 1.08D+00 5.16D-01 6.64D-01 6.64D-01 E= -3496.07359696672 Delta-E= -0.000000116550 Rises=F Damp=F DIIS: error= 2.21D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07359696672 IErMin= 6 ErrMin= 2.21D-06 ErrMax= 2.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 1.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.518D-03-0.504D-04 0.274D-01 0.883D-01 0.260D+00 0.625D+00 Coeff: -0.518D-03-0.504D-04 0.274D-01 0.883D-01 0.260D+00 0.625D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=1.57D-07 MaxDP=1.80D-05 DE=-1.17D-07 OVMax= 2.48D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.05D-07 CP: 1.00D+00 1.08D+00 5.19D-01 6.75D-01 7.14D-01 CP: 6.84D-01 E= -3496.07359697426 Delta-E= -0.000000007538 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07359697426 IErMin= 7 ErrMin= 1.61D-06 ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-09 BMatP= 1.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.324D-03-0.683D-02 0.279D-02 0.227D-01 0.111D+00 0.406D+00 Coeff-Com: 0.464D+00 Coeff: 0.324D-03-0.683D-02 0.279D-02 0.227D-01 0.111D+00 0.406D+00 Coeff: 0.464D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=6.94D-08 MaxDP=7.49D-06 DE=-7.54D-09 OVMax= 1.30D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.24D-08 CP: 1.00D+00 1.08D+00 5.19D-01 6.78D-01 7.20D-01 CP: 7.42D-01 5.16D-01 E= -3496.07359697681 Delta-E= -0.000000002548 Rises=F Damp=F DIIS: error= 4.31D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07359697681 IErMin= 8 ErrMin= 4.31D-07 ErrMax= 4.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-10 BMatP= 3.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-03-0.452D-02-0.245D-02 0.110D-02 0.306D-01 0.160D+00 Coeff-Com: 0.291D+00 0.523D+00 Coeff: 0.291D-03-0.452D-02-0.245D-02 0.110D-02 0.306D-01 0.160D+00 Coeff: 0.291D+00 0.523D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=2.42D-08 MaxDP=2.68D-06 DE=-2.55D-09 OVMax= 3.88D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.47D-08 CP: 1.00D+00 1.08D+00 5.19D-01 6.78D-01 7.25D-01 CP: 7.58D-01 5.99D-01 6.37D-01 E= -3496.07359697650 Delta-E= 0.000000000311 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -3496.07359697681 IErMin= 9 ErrMin= 1.05D-07 ErrMax= 1.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-11 BMatP= 3.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-03-0.143D-02-0.155D-02-0.220D-02 0.200D-02 0.325D-01 Coeff-Com: 0.922D-01 0.273D+00 0.605D+00 Coeff: 0.105D-03-0.143D-02-0.155D-02-0.220D-02 0.200D-02 0.325D-01 Coeff: 0.922D-01 0.273D+00 0.605D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=7.25D-09 MaxDP=6.69D-07 DE= 3.11D-10 OVMax= 8.32D-07 SCF Done: E(RB3LYP) = -3496.07359698 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0075 KE= 3.470120381448D+03 PE=-2.627036549657D+04 EE= 1.025492898351D+04 Leave Link 502 at Thu Oct 23 05:41:52 2014, MaxMem= 1048576000 cpu: 1950.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 05:41:52 2014, MaxMem= 1048576000 cpu: 5.7 (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 Thu Oct 23 05:41:52 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 05:43:13 2014, MaxMem= 1048576000 cpu: 645.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.58384929D+00 1.86376673D-01-1.39125453D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050221 0.000106089 0.000282123 2 6 -0.000396859 -0.000030785 -0.000117599 3 6 0.000037571 -0.000041240 0.000200065 4 6 -0.000011582 -0.000088933 0.000056188 5 6 0.000207196 -0.000009202 -0.000032052 6 1 0.000006444 0.000021085 -0.000111130 7 1 -0.000082871 0.000039834 0.000070247 8 1 -0.000062604 -0.000054887 0.000005299 9 1 -0.000074336 -0.000012053 0.000051153 10 8 0.000208830 0.000267673 -0.000177832 11 8 0.000168833 -0.000073989 0.000121525 12 8 -0.000071350 -0.000085753 -0.000010331 13 1 0.000006195 0.000070272 -0.000034098 14 8 0.000083187 0.000115933 -0.000100409 15 1 -0.000018591 0.000051713 0.000022669 16 6 0.000083884 -0.000580167 -0.000188586 17 8 -0.000016871 0.000123831 0.000078736 18 8 -0.000315969 0.000226965 0.000041346 19 6 -0.000039875 0.000106275 -0.000032308 20 1 0.000038331 -0.000048973 -0.000008254 21 1 -0.000009690 -0.000006306 0.000012072 22 1 -0.000003689 -0.000017637 0.000003184 23 6 -0.000247223 -0.000352622 0.000155090 24 6 -0.000127289 -0.000063848 0.000338593 25 6 -0.000116121 0.000069469 -0.000221275 26 6 0.000044749 -0.000015436 -0.000094500 27 6 0.000055880 0.000146539 0.000006833 28 1 -0.000023590 0.000052864 -0.000053745 29 1 0.000011367 -0.000049315 0.000015916 30 1 0.000094095 -0.000020808 0.000002229 31 1 -0.000049102 -0.000053151 -0.000024823 32 1 0.000051883 0.000009153 0.000050407 33 8 -0.000019296 -0.000123920 -0.000159140 34 8 -0.000034793 0.000171487 -0.000021653 35 8 0.000137640 -0.000068107 0.000045786 36 1 0.000021267 -0.000018254 0.000034701 37 8 0.000073100 0.000208520 0.000105079 38 1 -0.000013328 -0.000169462 -0.000130992 39 6 0.000796062 0.000230868 -0.000608969 40 8 -0.000274871 -0.000034674 0.000030196 41 8 -0.000462413 -0.000044531 0.000394339 42 6 0.000405313 0.000592524 0.000080889 43 6 -0.000165408 -0.000260086 -0.000289550 44 6 -0.000112366 -0.000119926 0.000129242 45 6 0.000034106 0.000088531 -0.000019929 46 6 -0.000157544 -0.000170325 0.000061043 47 1 0.000012120 -0.000000580 -0.000119516 48 1 0.000059489 -0.000015809 0.000002406 49 1 -0.000033065 0.000023430 -0.000052879 50 1 0.000122367 0.000009300 -0.000119015 51 1 -0.000029874 0.000108328 0.000049222 52 8 0.000103191 -0.000037353 0.000067182 53 8 0.000044515 0.000683134 0.000450914 54 8 0.000135492 0.000055284 -0.000129214 55 1 -0.000018169 0.000019130 0.000020723 56 8 -0.000156723 0.000013548 0.000107582 57 1 0.000101976 -0.000027571 -0.000033182 58 6 -0.000708688 -0.000806144 0.000215615 59 8 0.000598298 -0.000160102 -0.000564639 60 8 -0.000018805 0.000312584 0.000328118 61 6 0.000019873 0.000941622 0.000638711 62 1 -0.000190261 -0.000326597 0.000090900 63 1 0.000225924 0.000061886 0.000031109 64 1 -0.000134891 -0.000322702 -0.000169689 65 6 -0.000106529 -0.000118976 0.000063590 66 6 -0.000030538 0.000100708 0.000105571 67 6 0.000057153 -0.000096530 -0.000094150 68 6 0.000086076 0.000007844 -0.000015315 69 6 0.000090015 -0.000493667 -0.000265517 70 1 0.000042348 0.000020433 0.000056765 71 1 0.000016925 -0.000043095 -0.000056084 72 1 -0.000069911 -0.000058873 -0.000041029 73 1 -0.000049273 0.000125178 0.000075250 74 1 0.000030665 0.000017227 0.000051985 75 8 -0.000113087 -0.000037393 -0.000194987 76 8 0.000052937 0.000078512 0.000066972 77 1 -0.000011376 -0.000039594 -0.000017119 78 8 -0.000113292 0.000132093 0.000103491 79 1 0.000088612 -0.000024054 -0.000026347 80 8 -0.000103266 0.000022372 -0.000273990 81 1 0.000064281 -0.000063790 -0.000067535 82 6 0.000123780 0.000205115 -0.000022435 83 8 -0.000041802 -0.000021164 0.000085438 84 8 -0.000001769 -0.000174963 -0.000058148 85 6 0.000006385 0.000003971 -0.000034209 86 1 0.000000777 0.000002256 0.000003814 87 1 0.000001930 -0.000003719 -0.000004842 88 1 0.000005342 0.000012680 0.000008244 89 6 0.000032400 -0.000044133 0.000067065 90 1 0.000000570 0.000029208 0.000012417 91 1 0.000013646 -0.000028567 0.000021602 92 1 -0.000017455 0.000026546 0.000012762 93 19 0.000203604 -0.000152248 -0.000335380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941622 RMS 0.000187323 Leave Link 716 at Thu Oct 23 05:43:13 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001608587 RMS 0.000186069 Search for a local minimum. Step number 31 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18607D-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 22 25 26 27 28 29 30 31 DE= -2.76D-05 DEPred=-5.63D-05 R= 4.90D-01 Trust test= 4.90D-01 RLast= 7.82D-02 DXMaxT set to 3.45D-01 ITU= 0 1 0 1 0 1 0 -1 -1 1 1 1 0 1 0 -1 1 0 -1 0 ITU= -1 1 1 0 -1 0 0 0 -1 1 0 Eigenvalues --- 0.00254 0.00298 0.00333 0.00350 0.00381 Eigenvalues --- 0.00480 0.00505 0.00565 0.00604 0.00768 Eigenvalues --- 0.00804 0.00902 0.00926 0.01125 0.01185 Eigenvalues --- 0.01265 0.01397 0.01425 0.01489 0.01496 Eigenvalues --- 0.01503 0.01511 0.01535 0.01554 0.01601 Eigenvalues --- 0.01663 0.01691 0.01702 0.01703 0.01713 Eigenvalues --- 0.01724 0.01870 0.01930 0.02006 0.02080 Eigenvalues --- 0.02225 0.02261 0.02295 0.02489 0.02794 Eigenvalues --- 0.02866 0.03098 0.03158 0.03259 0.03290 Eigenvalues --- 0.03459 0.03691 0.03905 0.04148 0.04179 Eigenvalues --- 0.04261 0.04347 0.04381 0.04542 0.04553 Eigenvalues --- 0.04601 0.04683 0.04701 0.04845 0.04854 Eigenvalues --- 0.04901 0.04949 0.05124 0.05144 0.05193 Eigenvalues --- 0.05218 0.05307 0.05371 0.05474 0.05607 Eigenvalues --- 0.05707 0.05710 0.05783 0.05840 0.06047 Eigenvalues --- 0.06168 0.06299 0.06438 0.06560 0.06697 Eigenvalues --- 0.06783 0.06826 0.06942 0.07023 0.07056 Eigenvalues --- 0.07122 0.07151 0.07248 0.07382 0.07487 Eigenvalues --- 0.07759 0.07874 0.08047 0.08470 0.08583 Eigenvalues --- 0.08656 0.09191 0.09581 0.09759 0.10152 Eigenvalues --- 0.10209 0.10311 0.10363 0.10489 0.10584 Eigenvalues --- 0.10777 0.10781 0.10815 0.11127 0.11351 Eigenvalues --- 0.11545 0.11731 0.11997 0.12413 0.14133 Eigenvalues --- 0.14679 0.15081 0.15313 0.15454 0.15727 Eigenvalues --- 0.15928 0.15947 0.15982 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16004 Eigenvalues --- 0.16005 0.16014 0.16027 0.16031 0.16033 Eigenvalues --- 0.16069 0.16127 0.16161 0.16330 0.16532 Eigenvalues --- 0.16882 0.16948 0.17581 0.17853 0.18188 Eigenvalues --- 0.18264 0.18574 0.19111 0.19318 0.19490 Eigenvalues --- 0.19552 0.19979 0.20152 0.20232 0.20445 Eigenvalues --- 0.21040 0.21550 0.22196 0.23090 0.23470 Eigenvalues --- 0.23583 0.24191 0.24554 0.24798 0.24833 Eigenvalues --- 0.24920 0.24968 0.25004 0.25018 0.25087 Eigenvalues --- 0.25191 0.25314 0.25496 0.25765 0.25896 Eigenvalues --- 0.26054 0.26222 0.26408 0.26608 0.26674 Eigenvalues --- 0.26870 0.27196 0.27574 0.27634 0.28285 Eigenvalues --- 0.28811 0.29351 0.29610 0.30399 0.30991 Eigenvalues --- 0.31150 0.31310 0.31405 0.31487 0.31566 Eigenvalues --- 0.31598 0.31661 0.31710 0.31771 0.31830 Eigenvalues --- 0.31887 0.31918 0.31927 0.31978 0.32005 Eigenvalues --- 0.32023 0.32124 0.32174 0.33134 0.33698 Eigenvalues --- 0.33771 0.34034 0.34044 0.34160 0.34177 Eigenvalues --- 0.34195 0.34226 0.34228 0.34234 0.34270 Eigenvalues --- 0.34445 0.34463 0.36681 0.38256 0.39883 Eigenvalues --- 0.39994 0.40225 0.40790 0.40944 0.41186 Eigenvalues --- 0.41500 0.41765 0.42163 0.42551 0.43257 Eigenvalues --- 0.43297 0.43382 0.43502 0.43758 0.43922 Eigenvalues --- 0.44213 0.45072 0.45557 0.45662 0.45836 Eigenvalues --- 0.45871 0.45951 0.46251 0.46967 0.47549 Eigenvalues --- 0.50039 0.52157 0.53054 0.54161 0.54473 Eigenvalues --- 0.56517 0.57295 0.57665 0.57719 0.57797 Eigenvalues --- 0.57977 0.58088 0.58155 0.58415 0.59388 Eigenvalues --- 0.64714 0.80381 0.92546 0.96228 0.96959 Eigenvalues --- 1.01761 1.86433 3.52589 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-2.82796618D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.82D-04 SmlDif= 1.00D-05 RMS Error= 0.3629927424D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.70779 0.29260 -0.03937 -0.06484 0.10382 Iteration 1 RMS(Cart)= 0.01058672 RMS(Int)= 0.00003468 Iteration 2 RMS(Cart)= 0.00004985 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 ITry= 1 IFail=0 DXMaxC= 5.80D-02 DCOld= 1.00D+10 DXMaxT= 3.45D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53952 -0.00015 -0.00018 0.00016 -0.00002 2.53950 R2 2.58882 0.00029 0.00003 0.00050 0.00053 2.58935 R3 2.85700 -0.00027 0.00014 -0.00056 -0.00041 2.85659 R4 2.87794 0.00009 0.00019 -0.00005 0.00014 2.87808 R5 2.06564 0.00004 0.00011 -0.00004 0.00007 2.06571 R6 2.71982 0.00019 -0.00039 0.00099 0.00060 2.72042 R7 2.64145 0.00026 0.00026 -0.00016 0.00010 2.64156 R8 2.92674 -0.00004 0.00035 -0.00054 -0.00019 2.92655 R9 2.07156 0.00006 0.00003 0.00012 0.00015 2.07171 R10 2.70885 -0.00001 -0.00004 -0.00003 -0.00008 2.70877 R11 2.84525 -0.00010 0.00017 -0.00021 -0.00005 2.84520 R12 2.07637 0.00009 -0.00003 0.00029 0.00026 2.07663 R13 2.69168 -0.00019 -0.00028 0.00011 -0.00016 2.69152 R14 2.04846 0.00002 0.00002 -0.00001 0.00001 2.04847 R15 2.73994 0.00027 0.00059 -0.00086 -0.00027 2.73968 R16 1.83319 0.00003 -0.00002 0.00007 0.00005 1.83324 R17 1.83354 -0.00003 -0.00001 0.00000 -0.00001 1.83353 R18 2.53318 0.00014 -0.00028 0.00088 0.00060 2.53378 R19 2.28785 -0.00039 -0.00012 -0.00005 -0.00016 2.28769 R20 2.71887 0.00004 -0.00032 0.00043 0.00012 2.71899 R21 2.06163 -0.00002 -0.00008 0.00003 -0.00005 2.06159 R22 2.06443 -0.00001 0.00004 -0.00001 0.00002 2.06446 R23 2.06615 0.00001 0.00003 -0.00004 -0.00001 2.06614 R24 2.93817 -0.00011 -0.00003 0.00032 0.00030 2.93847 R25 2.06467 -0.00001 -0.00006 0.00008 0.00002 2.06469 R26 2.68519 0.00003 0.00001 0.00049 0.00051 2.68569 R27 2.90244 0.00012 0.00007 0.00027 0.00034 2.90279 R28 2.92320 0.00002 -0.00008 -0.00007 -0.00015 2.92306 R29 2.06274 -0.00002 -0.00002 -0.00005 -0.00007 2.06267 R30 2.71154 0.00009 0.00010 0.00046 0.00056 2.71210 R31 2.62459 0.00035 -0.00005 0.00036 0.00031 2.62490 R32 2.91359 0.00023 -0.00006 -0.00019 -0.00025 2.91333 R33 2.06503 -0.00002 -0.00007 0.00009 0.00003 2.06505 R34 2.67796 0.00019 0.00022 0.00002 0.00024 2.67820 R35 2.89566 0.00015 0.00032 -0.00058 -0.00026 2.89540 R36 2.08430 0.00005 0.00010 -0.00001 0.00010 2.08439 R37 2.67531 -0.00007 -0.00040 0.00041 0.00001 2.67532 R38 2.06992 0.00008 0.00000 0.00022 0.00022 2.07014 R39 2.74523 0.00016 0.00031 -0.00052 -0.00021 2.74503 R40 1.83582 -0.00001 -0.00008 0.00013 0.00005 1.83587 R41 1.83940 -0.00005 -0.00009 0.00008 -0.00001 1.83940 R42 2.51201 0.00007 -0.00013 0.00034 0.00020 2.51222 R43 2.30455 -0.00009 -0.00002 -0.00004 -0.00006 2.30450 R44 2.73494 -0.00008 0.00006 -0.00026 -0.00020 2.73474 R45 2.91023 0.00012 0.00039 0.00018 0.00057 2.91080 R46 2.07580 0.00006 0.00010 -0.00010 0.00000 2.07580 R47 2.67099 -0.00010 -0.00015 -0.00006 -0.00021 2.67078 R48 2.90466 -0.00001 0.00028 -0.00040 -0.00011 2.90454 R49 2.88883 -0.00011 0.00007 -0.00040 -0.00033 2.88850 R50 2.06909 -0.00007 -0.00005 -0.00015 -0.00019 2.06890 R51 2.73709 0.00004 -0.00034 0.00047 0.00013 2.73722 R52 2.63139 0.00004 0.00031 0.00010 0.00041 2.63181 R53 2.92530 0.00004 0.00006 -0.00010 -0.00004 2.92526 R54 2.07507 0.00005 -0.00006 0.00026 0.00020 2.07527 R55 2.68316 0.00014 0.00011 0.00011 0.00023 2.68339 R56 2.91401 0.00004 0.00049 -0.00097 -0.00048 2.91353 R57 2.06933 0.00005 0.00000 0.00013 0.00013 2.06946 R58 2.66186 -0.00001 -0.00017 0.00028 0.00011 2.66197 R59 2.06377 -0.00002 -0.00016 0.00027 0.00011 2.06388 R60 2.73020 -0.00032 -0.00007 -0.00032 -0.00039 2.72982 R61 1.83732 0.00000 -0.00004 0.00008 0.00004 1.83736 R62 1.83590 -0.00006 -0.00012 0.00015 0.00004 1.83594 R63 2.49532 -0.00014 0.00005 -0.00029 -0.00024 2.49508 R64 2.32431 -0.00009 -0.00020 0.00030 0.00010 2.32441 R65 6.66878 0.00005 -0.00349 0.00194 -0.00155 6.66723 R66 2.76885 0.00010 0.00007 -0.00059 -0.00052 2.76834 R67 4.91833 -0.00016 0.00272 -0.00113 0.00159 4.91992 R68 2.05819 -0.00028 -0.00026 -0.00027 -0.00053 2.05766 R69 2.05768 -0.00013 0.00002 -0.00014 -0.00012 2.05756 R70 2.05725 0.00033 0.00033 0.00043 0.00076 2.05800 R71 2.89472 0.00004 0.00010 -0.00020 -0.00010 2.89462 R72 2.08221 0.00005 0.00000 0.00014 0.00014 2.08236 R73 2.68690 0.00006 0.00006 0.00002 0.00008 2.68698 R74 2.88902 0.00000 -0.00006 0.00000 -0.00006 2.88896 R75 2.90935 -0.00008 -0.00017 -0.00029 -0.00046 2.90888 R76 2.06866 0.00001 0.00004 -0.00001 0.00003 2.06869 R77 2.67783 0.00021 0.00000 0.00023 0.00023 2.67806 R78 2.67385 0.00004 -0.00006 0.00017 0.00011 2.67396 R79 2.91801 -0.00003 0.00016 -0.00029 -0.00013 2.91788 R80 2.06866 0.00003 0.00003 0.00007 0.00010 2.06876 R81 2.66328 0.00012 -0.00012 0.00050 0.00038 2.66365 R82 2.90799 -0.00035 -0.00006 0.00011 0.00004 2.90804 R83 2.07171 -0.00002 -0.00010 0.00014 0.00004 2.07175 R84 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-1.01390 D125 3.14018 0.00009 -0.00073 0.00259 0.00186 -3.14115 D126 -1.12837 -0.00004 -0.00095 0.00335 0.00240 -1.12597 D127 3.07813 -0.00013 -0.00063 0.00254 0.00191 3.08004 D128 0.94905 -0.00001 -0.00104 0.00477 0.00373 0.95279 D129 0.39605 0.00010 0.00137 0.00289 0.00426 0.40032 D130 -1.69224 0.00006 0.00157 0.00160 0.00317 -1.68907 D131 2.54247 -0.00033 0.00093 0.00081 0.00174 2.54421 D132 1.88046 0.00042 0.00125 0.00238 0.00363 1.88409 D133 -1.19251 -0.00006 -0.00139 -0.00118 -0.00257 -1.19509 D134 -0.53596 0.00016 0.00315 -0.00273 0.00043 -0.53553 D135 -2.40527 0.00021 0.00126 0.00226 0.00353 -2.40175 D136 0.80494 -0.00027 -0.00139 -0.00129 -0.00268 0.80226 D137 1.46150 -0.00005 0.00316 -0.00284 0.00032 1.46182 D138 -0.31326 0.00044 0.00165 0.00372 0.00537 -0.30790 D139 2.89695 -0.00003 -0.00100 0.00016 -0.00084 2.89611 D140 -2.72968 0.00019 0.00355 -0.00139 0.00216 -2.72752 D141 1.12292 0.00005 -0.00027 0.00330 0.00303 1.12595 D142 -0.96467 -0.00005 -0.00019 0.00315 0.00296 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0.00035 -1.78377 D161 0.25269 0.00001 0.00134 -0.00045 0.00089 0.25358 D162 -1.71439 -0.00007 0.00096 -0.00058 0.00038 -1.71401 D163 0.31960 -0.00006 0.00139 -0.00115 0.00024 0.31984 D164 2.35640 -0.00004 0.00094 -0.00015 0.00078 2.35719 D165 0.88123 0.00001 0.00003 -0.00127 -0.00123 0.88000 D166 3.00660 -0.00006 -0.00007 -0.00048 -0.00055 3.00605 D167 -1.21585 -0.00001 -0.00024 -0.00017 -0.00041 -1.21627 D168 -1.50239 -0.00034 0.00004 -0.00391 -0.00387 -1.50626 D169 0.57081 -0.00003 -0.00100 -0.00133 -0.00233 0.56848 D170 2.69806 -0.00013 -0.00068 -0.00239 -0.00307 2.69499 D171 2.77495 -0.00027 -0.00055 -0.00339 -0.00394 2.77102 D172 -1.43503 0.00004 -0.00158 -0.00082 -0.00240 -1.43743 D173 0.69221 -0.00006 -0.00126 -0.00187 -0.00314 0.68908 D174 0.73579 -0.00025 -0.00013 -0.00378 -0.00391 0.73188 D175 2.80899 0.00006 -0.00117 -0.00121 -0.00237 2.80661 D176 -1.34695 -0.00003 -0.00084 -0.00227 -0.00311 -1.35006 D177 1.60532 -0.00001 -0.00100 -0.00178 -0.00279 1.60253 D178 -0.61390 -0.00008 -0.00086 -0.00221 -0.00307 -0.61696 D179 -2.66073 -0.00006 -0.00088 -0.00166 -0.00254 -2.66327 D180 2.15540 0.00032 0.00234 -0.00253 -0.00019 2.15521 D181 -2.03160 0.00036 0.00216 -0.00145 0.00071 -2.03088 D182 0.06948 -0.00003 0.00152 -0.00367 -0.00215 0.06732 D183 -0.05628 0.00010 0.00289 -0.00347 -0.00058 -0.05686 D184 3.01574 0.00060 0.00561 0.00014 0.00575 3.02149 D185 2.55896 -0.00058 0.00210 -0.00162 0.00048 2.55945 D186 1.23765 -0.00014 -0.00502 -0.01296 -0.01798 1.21967 D187 -2.95911 -0.00015 -0.00525 -0.01206 -0.01731 -2.97642 D188 -0.91152 -0.00028 -0.00594 -0.01205 -0.01799 -0.92951 D189 -3.07807 -0.00032 -0.00049 0.00150 0.00101 -3.07706 D190 1.12806 0.00013 0.00016 0.00199 0.00214 1.13021 D191 -0.99574 0.00004 0.00025 0.00215 0.00240 -0.99335 D192 1.10037 -0.00027 -0.00027 0.00177 0.00150 1.10187 D193 -0.97668 0.00018 0.00038 0.00225 0.00263 -0.97405 D194 -3.10049 0.00009 0.00047 0.00241 0.00288 -3.09760 D195 -1.03829 -0.00021 -0.00011 0.00154 0.00143 -1.03686 D196 -3.11535 0.00023 0.00054 0.00203 0.00256 -3.11278 D197 1.04403 0.00015 0.00063 0.00218 0.00281 1.04685 D198 1.03260 -0.00014 -0.00004 0.00061 0.00057 1.03318 D199 -1.05312 -0.00001 0.00007 0.00112 0.00119 -1.05193 D200 -3.09350 0.00012 0.00013 0.00150 0.00163 -3.09188 D201 2.74765 -0.00001 -0.00032 0.00551 0.00519 2.75283 D202 -0.44427 -0.00007 -0.00224 0.00473 0.00249 -0.44178 D203 -1.48373 0.00008 0.00001 0.00523 0.00524 -1.47849 D204 1.60753 0.00002 -0.00190 0.00445 0.00255 1.61008 D205 0.58920 0.00002 -0.00021 0.00483 0.00462 0.59382 D206 -2.60272 -0.00003 -0.00213 0.00406 0.00193 -2.60079 D207 2.96639 0.00000 -0.00003 0.00075 0.00072 2.96712 D208 0.90137 0.00002 -0.00011 0.00141 0.00130 0.90267 D209 -1.12045 -0.00001 -0.00010 0.00102 0.00093 -1.11953 D210 0.93328 0.00001 0.00022 0.00049 0.00071 0.93399 D211 -1.13174 0.00004 0.00013 0.00115 0.00129 -1.13045 D212 3.12962 0.00001 0.00014 0.00077 0.00091 3.13054 D213 -1.21287 -0.00003 -0.00020 0.00117 0.00098 -1.21189 D214 3.00529 0.00000 -0.00028 0.00184 0.00155 3.00685 D215 0.98347 -0.00003 -0.00027 0.00145 0.00118 0.98465 D216 -1.01577 -0.00005 -0.00031 -0.00182 -0.00212 -1.01790 D217 -3.10927 -0.00003 -0.00020 -0.00188 -0.00208 -3.11134 D218 1.06988 -0.00002 -0.00005 -0.00227 -0.00232 1.06756 D219 -2.90801 -0.00006 0.00024 -0.00257 -0.00233 -2.91034 D220 -0.81171 -0.00004 0.00026 -0.00225 -0.00198 -0.81370 D221 1.22476 0.00001 0.00021 -0.00174 -0.00153 1.22323 D222 -0.88764 -0.00011 -0.00028 0.00229 0.00202 -0.88562 D223 1.17109 -0.00002 0.00051 0.00251 0.00303 1.17412 D224 -3.07278 0.00018 0.00044 0.00373 0.00418 -3.06861 D225 1.17062 -0.00015 -0.00060 0.00237 0.00177 1.17239 D226 -3.05384 -0.00005 0.00019 0.00259 0.00278 -3.05106 D227 -1.01453 0.00014 0.00012 0.00382 0.00393 -1.01059 D228 -3.05719 -0.00014 -0.00045 0.00204 0.00160 -3.05559 D229 -0.99846 -0.00004 0.00034 0.00226 0.00260 -0.99585 D230 1.04085 0.00015 0.00027 0.00348 0.00376 1.04461 D231 -0.88847 0.00008 0.00066 0.00396 0.00462 -0.88385 D232 1.27829 0.00004 0.00058 0.00468 0.00526 1.28356 D233 -2.92728 0.00005 0.00091 0.00362 0.00452 -2.92275 D234 -1.15960 -0.00027 -0.00021 -0.00503 -0.00524 -1.16484 D235 0.91514 0.00003 -0.00002 -0.00378 -0.00380 0.91134 D236 3.03266 0.00012 0.00020 -0.00312 -0.00292 3.02974 D237 3.06338 -0.00033 -0.00092 -0.00573 -0.00664 3.05674 D238 -1.14507 -0.00002 -0.00073 -0.00447 -0.00520 -1.15027 D239 0.97245 0.00007 -0.00051 -0.00382 -0.00432 0.96813 D240 1.03751 -0.00034 -0.00048 -0.00673 -0.00721 1.03030 D241 3.11224 -0.00003 -0.00029 -0.00547 -0.00576 3.10648 D242 -1.05342 0.00006 -0.00007 -0.00481 -0.00489 -1.05831 D243 1.36331 -0.00004 -0.00239 0.00560 0.00321 1.36653 D244 -0.80717 0.00000 -0.00213 0.00621 0.00408 -0.80309 D245 -2.85644 0.00005 -0.00213 0.00626 0.00413 -2.85231 D246 3.10726 0.00000 -0.00055 -0.00046 -0.00100 3.10626 D247 0.01695 0.00004 0.00140 0.00032 0.00171 0.01866 D248 -1.05328 -0.00001 -0.00016 -0.00007 -0.00023 -1.05351 D249 1.05665 0.00000 -0.00011 -0.00007 -0.00018 1.05647 D250 -3.14158 0.00000 -0.00013 -0.00006 -0.00018 3.14142 Item Value Threshold Converged? Maximum Force 0.001609 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.057997 0.001800 NO RMS Displacement 0.010580 0.001200 NO Predicted change in Energy=-3.388756D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 05:43:14 2014, MaxMem= 1048576000 cpu: 3.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.525189 0.455785 1.939829 2 6 0 -4.741081 -0.519274 -0.210135 3 6 0 -6.083947 0.180313 -0.374018 4 6 0 -6.811167 0.130406 0.992374 5 6 0 -5.856120 0.414618 2.121084 6 1 0 -6.687787 -0.360938 -1.111785 7 1 0 -7.601455 0.893875 0.980092 8 1 0 -6.272303 0.555395 3.112062 9 1 0 -4.895720 -1.525184 0.188817 10 8 0 -3.934931 0.219793 0.725981 11 8 0 -3.989638 -0.542410 -1.388604 12 8 0 -5.836519 1.527352 -0.797056 13 1 0 -6.693340 1.942701 -0.982670 14 8 0 -7.482073 -1.117051 1.141821 15 1 0 -6.923961 -1.711471 1.667732 16 6 0 -3.472289 0.596995 3.015246 17 8 0 -3.683684 1.394873 4.071889 18 8 0 -2.458778 -0.061122 2.943028 19 6 0 -4.616040 2.490518 4.094300 20 1 0 -4.134716 3.273438 4.682113 21 1 0 -4.833645 2.859593 3.089358 22 1 0 -5.541971 2.186174 4.589734 23 6 0 -2.574509 -1.504426 -3.096135 24 6 0 -0.910077 -0.726451 -1.531789 25 6 0 -1.375693 -1.617062 -0.355927 26 6 0 -2.525468 -2.522182 -0.841231 27 6 0 -3.440180 -1.805792 -1.840061 28 1 0 -2.632446 -2.369639 -3.760809 29 1 0 -1.747640 -0.975644 0.446821 30 1 0 -2.069033 -3.350862 -1.408327 31 1 0 -4.274437 -2.459900 -2.116133 32 1 0 -1.437928 0.228396 -1.499429 33 8 0 -1.194680 -1.351430 -2.792005 34 8 0 0.463915 -0.531189 -1.473105 35 8 0 -0.361086 -2.403647 0.244434 36 1 0 0.195572 -2.791521 -0.450909 37 8 0 -3.286794 -3.038011 0.235135 38 1 0 -2.652039 -3.350006 0.903855 39 6 0 -3.097849 -0.281927 -3.865016 40 8 0 -3.956546 -0.652522 -4.809804 41 8 0 -2.770510 0.870576 -3.637567 42 6 0 1.361500 1.687369 -1.073351 43 6 0 3.251911 0.166139 -0.684730 44 6 0 3.494091 0.282112 -2.189486 45 6 0 2.178931 0.256717 -3.005547 46 6 0 0.963104 0.655705 -2.145528 47 1 0 1.699037 2.590204 -1.600217 48 1 0 4.111614 -0.569551 -2.504680 49 1 0 2.307411 1.023934 -3.776352 50 1 0 0.174526 1.064866 -2.780778 51 1 0 2.812206 -0.800574 -0.418757 52 8 0 2.381902 1.223556 -0.212468 53 8 0 4.478008 0.341863 -0.048022 54 8 0 4.116325 1.525964 -2.475887 55 1 0 4.877100 1.605987 -1.875752 56 8 0 1.947378 -0.962521 -3.671993 57 1 0 1.420270 -1.520400 -3.076332 58 6 0 0.089220 2.102399 -0.317388 59 8 0 -0.207282 1.753211 0.920938 60 8 0 -0.737770 2.759061 -0.948136 61 6 0 0.548123 0.865166 1.807949 62 1 0 1.479207 1.337537 2.117114 63 1 0 -0.129488 0.720001 2.647763 64 1 0 0.734816 -0.085921 1.311356 65 6 0 5.806107 -1.143905 1.320013 66 6 0 7.331989 0.575937 1.913611 67 6 0 6.231214 1.651128 1.955391 68 6 0 4.861687 1.002203 2.251140 69 6 0 4.618396 -0.176998 1.292805 70 1 0 5.861833 -1.583347 2.328995 71 1 0 6.185439 2.123739 0.968982 72 1 0 4.879874 0.611339 3.275257 73 1 0 3.703738 -0.708573 1.572653 74 1 0 8.266765 0.999477 1.532579 75 8 0 7.025793 -0.478529 1.017672 76 8 0 7.483911 0.118274 3.243904 77 1 0 8.302010 -0.400849 3.299947 78 8 0 6.570805 2.670268 2.867995 79 1 0 6.809145 2.227456 3.700492 80 8 0 3.797124 1.931931 2.208029 81 1 0 3.588863 2.091601 1.269487 82 6 0 5.603581 -2.303074 0.344079 83 8 0 6.754481 -2.874698 -0.009468 84 8 0 4.504922 -2.685029 -0.012596 85 6 0 6.646119 -4.007983 -0.894826 86 1 0 6.059085 -4.801678 -0.426358 87 1 0 6.170171 -3.711751 -1.832702 88 1 0 7.670273 -4.335435 -1.069425 89 6 0 -4.526027 0.396155 -5.628490 90 1 0 -3.729516 0.963716 -6.113564 91 1 0 -5.141346 -0.117726 -6.364996 92 1 0 -5.136364 1.063095 -5.014549 93 19 0 -3.265990 2.318662 -1.386791 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0854877 0.0296332 0.0264009 Leave Link 202 at Thu Oct 23 05:43:14 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9045.3726142515 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 05:43:14 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= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 745 750 770 782 791 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 05:43:17 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 05:43:17 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= 0.000367 0.000041 -0.000645 Rot= 1.000000 0.000051 -0.000026 0.000057 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.86164336295 Leave Link 401 at Thu Oct 23 05:43:36 2014, MaxMem= 1048576000 cpu: 152.1 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07327858080 DIIS: error= 3.32D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07327858080 IErMin= 1 ErrMin= 3.32D-04 ErrMax= 3.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-04 BMatP= 1.88D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.32D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.879 Goal= None Shift= 0.000 RMSDP=2.66D-05 MaxDP=2.36D-03 OVMax= 2.72D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.66D-05 CP: 1.00D+00 E= -3496.07363141172 Delta-E= -0.000352830923 Rises=F Damp=F DIIS: error= 4.85D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07363141172 IErMin= 2 ErrMin= 4.85D-05 ErrMax= 4.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-06 BMatP= 1.88D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.568D-01 0.106D+01 Coeff: -0.568D-01 0.106D+01 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=5.19D-06 MaxDP=4.74D-04 DE=-3.53D-04 OVMax= 5.90D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.83D-06 CP: 1.00D+00 1.07D+00 E= -3496.07363055333 Delta-E= 0.000000858392 Rises=F Damp=F DIIS: error= 5.87D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07363141172 IErMin= 2 ErrMin= 4.85D-05 ErrMax= 5.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-06 BMatP= 3.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.499D-01 0.666D+00 0.384D+00 Coeff: -0.499D-01 0.666D+00 0.384D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=3.02D-06 MaxDP=3.90D-04 DE= 8.58D-07 OVMax= 4.84D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.58D-06 CP: 1.00D+00 1.08D+00 4.71D-01 E= -3496.07363624445 Delta-E= -0.000005691125 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07363624445 IErMin= 4 ErrMin= 1.99D-05 ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-07 BMatP= 3.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-01 0.261D+00 0.219D+00 0.542D+00 Coeff: -0.217D-01 0.261D+00 0.219D+00 0.542D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=8.43D-07 MaxDP=1.05D-04 DE=-5.69D-06 OVMax= 1.65D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.38D-07 CP: 1.00D+00 1.09D+00 5.07D-01 6.72D-01 E= -3496.07363651610 Delta-E= -0.000000271646 Rises=F Damp=F DIIS: error= 8.09D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07363651610 IErMin= 5 ErrMin= 8.09D-06 ErrMax= 8.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-08 BMatP= 4.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.661D-02 0.718D-01 0.842D-01 0.346D+00 0.505D+00 Coeff: -0.661D-02 0.718D-01 0.842D-01 0.346D+00 0.505D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=3.13D-07 MaxDP=3.56D-05 DE=-2.72D-07 OVMax= 5.75D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.91D-07 CP: 1.00D+00 1.09D+00 5.12D-01 7.46D-01 6.60D-01 E= -3496.07363657319 Delta-E= -0.000000057091 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07363657319 IErMin= 6 ErrMin= 1.45D-06 ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-09 BMatP= 7.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.789D-03 0.548D-02 0.163D-01 0.109D+00 0.245D+00 0.625D+00 Coeff: -0.789D-03 0.548D-02 0.163D-01 0.109D+00 0.245D+00 0.625D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=8.90D-08 MaxDP=1.02D-05 DE=-5.71D-08 OVMax= 1.52D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.28D-08 CP: 1.00D+00 1.09D+00 5.16D-01 7.58D-01 6.92D-01 CP: 7.22D-01 E= -3496.07363657577 Delta-E= -0.000000002581 Rises=F Damp=F DIIS: error= 6.91D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07363657577 IErMin= 7 ErrMin= 6.91D-07 ErrMax= 6.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.87D-10 BMatP= 3.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-03-0.430D-02 0.133D-02 0.315D-01 0.102D+00 0.394D+00 Coeff-Com: 0.475D+00 Coeff: 0.194D-03-0.430D-02 0.133D-02 0.315D-01 0.102D+00 0.394D+00 Coeff: 0.475D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=3.66D-08 MaxDP=4.11D-06 DE=-2.58D-09 OVMax= 5.61D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.35D-08 CP: 1.00D+00 1.09D+00 5.16D-01 7.61D-01 6.99D-01 CP: 7.61D-01 5.83D-01 E= -3496.07363657616 Delta-E= -0.000000000389 Rises=F Damp=F DIIS: error= 2.22D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07363657616 IErMin= 8 ErrMin= 2.22D-07 ErrMax= 2.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 9.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-03-0.351D-02-0.135D-02 0.502D-02 0.309D-01 0.163D+00 Coeff-Com: 0.299D+00 0.507D+00 Coeff: 0.227D-03-0.351D-02-0.135D-02 0.502D-02 0.309D-01 0.163D+00 Coeff: 0.299D+00 0.507D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=1.14D-06 DE=-3.89D-10 OVMax= 2.05D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.88D-09 CP: 1.00D+00 1.09D+00 5.16D-01 7.61D-01 7.03D-01 CP: 7.75D-01 6.28D-01 6.75D-01 E= -3496.07363657660 Delta-E= -0.000000000444 Rises=F Damp=F DIIS: error= 4.94D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07363657660 IErMin= 9 ErrMin= 4.94D-08 ErrMax= 4.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-12 BMatP= 1.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.898D-04-0.124D-02-0.830D-03-0.141D-02 0.307D-02 0.332D-01 Coeff-Com: 0.934D-01 0.254D+00 0.620D+00 Coeff: 0.898D-04-0.124D-02-0.830D-03-0.141D-02 0.307D-02 0.332D-01 Coeff: 0.934D-01 0.254D+00 0.620D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=4.08D-09 MaxDP=2.77D-07 DE=-4.44D-10 OVMax= 6.00D-07 SCF Done: E(RB3LYP) = -3496.07363658 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0075 KE= 3.470115553109D+03 PE=-2.626262414357D+04 EE= 1.025106233964D+04 Leave Link 502 at Thu Oct 23 05:47:37 2014, MaxMem= 1048576000 cpu: 1920.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 05:47:38 2014, MaxMem= 1048576000 cpu: 5.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 05:47:38 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 05:48:59 2014, MaxMem= 1048576000 cpu: 642.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.56303325D+00 1.76019574D-01-1.38835298D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094767 0.000164388 0.000088739 2 6 -0.000265191 -0.000001031 0.000010525 3 6 0.000016510 0.000000151 0.000024217 4 6 -0.000037315 -0.000073442 0.000074643 5 6 0.000149375 -0.000037715 0.000004531 6 1 0.000012882 0.000019494 -0.000057207 7 1 -0.000033215 -0.000019720 0.000050256 8 1 0.000014814 0.000033834 0.000013105 9 1 -0.000036639 -0.000075807 -0.000012781 10 8 0.000129190 0.000137902 -0.000199232 11 8 0.000163022 -0.000012420 0.000210714 12 8 0.000049916 -0.000084757 -0.000002225 13 1 0.000034340 0.000037582 -0.000031075 14 8 0.000075696 0.000073691 -0.000084838 15 1 -0.000034589 0.000020645 0.000022395 16 6 0.000039833 -0.000531324 0.000138010 17 8 -0.000081118 0.000046555 -0.000047792 18 8 -0.000130286 0.000269432 -0.000090840 19 6 0.000079666 0.000078726 -0.000021819 20 1 0.000016257 -0.000010746 -0.000032076 21 1 -0.000024094 -0.000002135 0.000018146 22 1 -0.000004549 -0.000020587 -0.000004145 23 6 -0.000026211 -0.000046104 -0.000093740 24 6 0.000014323 -0.000101254 0.000162442 25 6 -0.000070186 0.000061387 -0.000104632 26 6 0.000048088 -0.000077150 0.000024403 27 6 -0.000015702 -0.000029812 -0.000192923 28 1 -0.000046457 0.000014821 0.000017410 29 1 0.000041657 -0.000025448 0.000014864 30 1 0.000026440 -0.000022301 0.000012190 31 1 -0.000001174 0.000002183 -0.000026369 32 1 0.000114256 0.000039955 0.000068639 33 8 -0.000010508 -0.000081212 -0.000037965 34 8 -0.000073948 0.000275389 0.000245447 35 8 0.000095491 -0.000069986 0.000051709 36 1 -0.000011757 0.000018553 0.000037229 37 8 0.000064821 0.000273779 0.000013459 38 1 -0.000035636 -0.000100438 -0.000082320 39 6 0.000027436 0.000191004 -0.000034245 40 8 0.000024608 -0.000074968 0.000024699 41 8 -0.000100209 -0.000081560 0.000145424 42 6 -0.000042952 0.000013441 0.000065829 43 6 -0.000148268 -0.000059543 -0.000198695 44 6 -0.000032584 -0.000134864 0.000062896 45 6 0.000126395 -0.000081311 -0.000081221 46 6 -0.000226037 -0.000111213 -0.000163493 47 1 0.000050190 -0.000032419 -0.000057753 48 1 0.000009552 0.000036746 -0.000002210 49 1 0.000001753 -0.000084093 -0.000068710 50 1 0.000027882 0.000008438 0.000041564 51 1 -0.000032040 0.000042542 -0.000017363 52 8 -0.000083726 -0.000083095 -0.000107082 53 8 0.000059405 0.000221507 0.000202924 54 8 0.000074724 0.000026520 -0.000031301 55 1 -0.000016119 0.000023802 0.000010932 56 8 0.000008484 0.000070696 -0.000049206 57 1 0.000112607 0.000099567 -0.000046211 58 6 -0.000440258 0.000090281 0.000549071 59 8 0.000455334 -0.000158891 -0.000403233 60 8 -0.000131752 -0.000067787 0.000076532 61 6 0.000074913 0.000544677 0.000219190 62 1 -0.000127308 -0.000056225 0.000076269 63 1 0.000095132 -0.000073216 -0.000003368 64 1 -0.000107659 -0.000278513 -0.000120281 65 6 -0.000109725 -0.000006072 0.000010920 66 6 -0.000085416 0.000046031 0.000065444 67 6 0.000079197 -0.000042992 -0.000083056 68 6 0.000139312 0.000009618 0.000128819 69 6 0.000088872 -0.000254856 -0.000158081 70 1 0.000021899 0.000017743 -0.000003921 71 1 0.000049682 -0.000030071 -0.000024369 72 1 -0.000045110 0.000038562 -0.000030708 73 1 0.000003960 0.000030484 0.000037702 74 1 0.000023793 -0.000014311 0.000031967 75 8 -0.000062632 0.000001058 -0.000136516 76 8 0.000065708 0.000100560 0.000018804 77 1 0.000003673 -0.000019393 -0.000006155 78 8 -0.000092860 0.000024902 0.000046910 79 1 0.000046021 -0.000001063 0.000005598 80 8 -0.000004288 -0.000003170 0.000017117 81 1 -0.000006598 0.000008403 -0.000051453 82 6 0.000034969 -0.000068108 0.000209089 83 8 -0.000004904 0.000073202 0.000009948 84 8 -0.000019383 -0.000009674 -0.000116096 85 6 0.000002277 -0.000021006 -0.000045584 86 1 -0.000000422 0.000008984 0.000004794 87 1 0.000002981 0.000000810 0.000004855 88 1 0.000003407 0.000010968 0.000004007 89 6 0.000008008 -0.000008107 -0.000000056 90 1 -0.000010984 0.000013417 0.000000335 91 1 0.000006786 -0.000010012 0.000007781 92 1 -0.000007529 0.000002580 0.000018457 93 19 0.000056570 -0.000035095 -0.000238608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549071 RMS 0.000111408 Leave Link 716 at Thu Oct 23 05:48:59 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 0.000852380 RMS 0.000113027 Search for a local minimum. Step number 32 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11303D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 23 24 22 25 26 27 28 29 30 31 32 DE= -3.96D-05 DEPred=-3.39D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.79D-02 DXNew= 5.8013D-01 1.7377D-01 Trust test= 1.17D+00 RLast= 5.79D-02 DXMaxT set to 3.45D-01 ITU= 1 0 1 0 1 0 1 0 -1 -1 1 1 1 0 1 0 -1 1 0 -1 ITU= 0 -1 1 1 0 -1 0 0 0 -1 1 0 Eigenvalues --- 0.00290 0.00304 0.00336 0.00386 0.00420 Eigenvalues --- 0.00475 0.00512 0.00569 0.00629 0.00761 Eigenvalues --- 0.00772 0.00890 0.00936 0.01061 0.01201 Eigenvalues --- 0.01237 0.01374 0.01427 0.01490 0.01500 Eigenvalues --- 0.01503 0.01508 0.01516 0.01552 0.01613 Eigenvalues --- 0.01666 0.01690 0.01700 0.01705 0.01718 Eigenvalues --- 0.01739 0.01872 0.01894 0.02010 0.02193 Eigenvalues --- 0.02256 0.02266 0.02293 0.02487 0.02796 Eigenvalues --- 0.02866 0.03109 0.03159 0.03265 0.03324 Eigenvalues --- 0.03424 0.03705 0.03892 0.04163 0.04230 Eigenvalues --- 0.04290 0.04347 0.04420 0.04548 0.04557 Eigenvalues --- 0.04614 0.04707 0.04718 0.04844 0.04886 Eigenvalues --- 0.04948 0.05009 0.05121 0.05163 0.05183 Eigenvalues --- 0.05225 0.05310 0.05379 0.05481 0.05650 Eigenvalues --- 0.05712 0.05720 0.05829 0.05922 0.06123 Eigenvalues --- 0.06215 0.06359 0.06429 0.06565 0.06693 Eigenvalues --- 0.06770 0.06834 0.06953 0.07025 0.07049 Eigenvalues --- 0.07124 0.07175 0.07240 0.07417 0.07491 Eigenvalues --- 0.07759 0.07870 0.08130 0.08442 0.08555 Eigenvalues --- 0.08661 0.09194 0.09599 0.09748 0.10165 Eigenvalues --- 0.10302 0.10361 0.10420 0.10498 0.10586 Eigenvalues --- 0.10781 0.10783 0.10816 0.11109 0.11359 Eigenvalues --- 0.11537 0.11747 0.11976 0.12418 0.14164 Eigenvalues --- 0.14690 0.15096 0.15351 0.15423 0.15726 Eigenvalues --- 0.15907 0.15937 0.15985 0.15994 0.15997 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16004 Eigenvalues --- 0.16011 0.16018 0.16027 0.16030 0.16047 Eigenvalues --- 0.16087 0.16142 0.16151 0.16252 0.16475 Eigenvalues --- 0.16885 0.17018 0.17488 0.17890 0.18222 Eigenvalues --- 0.18278 0.18643 0.19079 0.19310 0.19401 Eigenvalues --- 0.19535 0.20080 0.20155 0.20290 0.20665 Eigenvalues --- 0.20943 0.21503 0.22026 0.23006 0.23122 Eigenvalues --- 0.23570 0.24170 0.24426 0.24743 0.24823 Eigenvalues --- 0.24941 0.24991 0.25019 0.25054 0.25077 Eigenvalues --- 0.25166 0.25304 0.25533 0.25865 0.25928 Eigenvalues --- 0.26032 0.26253 0.26515 0.26636 0.26677 Eigenvalues --- 0.26951 0.27273 0.27519 0.27857 0.28352 Eigenvalues --- 0.28934 0.29575 0.29851 0.30704 0.31004 Eigenvalues --- 0.31167 0.31337 0.31418 0.31494 0.31579 Eigenvalues --- 0.31622 0.31653 0.31721 0.31792 0.31827 Eigenvalues --- 0.31891 0.31923 0.31938 0.31999 0.32013 Eigenvalues --- 0.32053 0.32085 0.32130 0.33176 0.33704 Eigenvalues --- 0.33756 0.34032 0.34045 0.34161 0.34177 Eigenvalues --- 0.34224 0.34226 0.34230 0.34255 0.34445 Eigenvalues --- 0.34461 0.34822 0.36602 0.37613 0.39808 Eigenvalues --- 0.39877 0.40226 0.40777 0.41002 0.41253 Eigenvalues --- 0.41561 0.41665 0.41930 0.42614 0.43255 Eigenvalues --- 0.43304 0.43386 0.43505 0.43731 0.43886 Eigenvalues --- 0.44250 0.45159 0.45589 0.45810 0.45870 Eigenvalues --- 0.45927 0.46079 0.46111 0.47066 0.47563 Eigenvalues --- 0.50514 0.52245 0.53040 0.54207 0.54478 Eigenvalues --- 0.56518 0.56892 0.57669 0.57717 0.57817 Eigenvalues --- 0.57958 0.58062 0.58157 0.58257 0.59507 Eigenvalues --- 0.64454 0.80717 0.94160 0.96266 0.97010 Eigenvalues --- 1.01904 1.85211 3.50129 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-9.09859297D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.18D-05 SmlDif= 1.00D-05 RMS Error= 0.2378231176D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.19574 -0.08253 -0.04905 -0.04020 -0.02395 Iteration 1 RMS(Cart)= 0.00966164 RMS(Int)= 0.00001508 Iteration 2 RMS(Cart)= 0.00003592 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 ITry= 1 IFail=0 DXMaxC= 4.02D-02 DCOld= 1.00D+10 DXMaxT= 3.45D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53950 -0.00012 0.00008 -0.00017 -0.00009 2.53941 R2 2.58935 0.00006 0.00009 0.00022 0.00031 2.58967 R3 2.85659 -0.00012 -0.00014 -0.00044 -0.00058 2.85601 R4 2.87808 -0.00009 -0.00006 -0.00030 -0.00035 2.87772 R5 2.06571 0.00007 -0.00004 0.00014 0.00010 2.06581 R6 2.72042 -0.00002 0.00026 0.00046 0.00071 2.72114 R7 2.64156 -0.00006 -0.00012 -0.00011 -0.00023 2.64133 R8 2.92655 0.00006 -0.00019 0.00000 -0.00019 2.92637 R9 2.07171 0.00002 0.00002 0.00004 0.00006 2.07177 R10 2.70877 -0.00002 0.00002 -0.00001 0.00002 2.70879 R11 2.84520 0.00005 -0.00008 -0.00002 -0.00010 2.84510 R12 2.07663 0.00001 0.00007 0.00005 0.00012 2.07675 R13 2.69152 -0.00011 0.00007 -0.00007 0.00001 2.69152 R14 2.04847 0.00001 -0.00001 0.00004 0.00003 2.04850 R15 2.73968 0.00005 -0.00030 -0.00039 -0.00069 2.73899 R16 1.83324 -0.00001 0.00002 0.00005 0.00007 1.83331 R17 1.83353 -0.00002 0.00000 0.00001 0.00002 1.83354 R18 2.53378 -0.00001 0.00025 0.00026 0.00050 2.53428 R19 2.28769 -0.00025 0.00001 -0.00023 -0.00021 2.28748 R20 2.71899 -0.00001 0.00016 0.00024 0.00040 2.71940 R21 2.06159 -0.00002 0.00002 -0.00003 -0.00001 2.06158 R22 2.06446 -0.00001 -0.00002 -0.00007 -0.00009 2.06436 R23 2.06614 0.00001 -0.00001 0.00002 0.00001 2.06615 R24 2.93847 -0.00022 0.00004 -0.00037 -0.00033 2.93814 R25 2.06469 -0.00002 0.00004 -0.00005 -0.00002 2.06467 R26 2.68569 -0.00001 0.00011 -0.00009 0.00002 2.68571 R27 2.90279 -0.00003 0.00002 -0.00018 -0.00016 2.90263 R28 2.92306 -0.00004 -0.00001 -0.00055 -0.00056 2.92249 R29 2.06267 -0.00002 -0.00001 -0.00005 -0.00007 2.06260 R30 2.71210 0.00009 0.00012 0.00050 0.00062 2.71272 R31 2.62490 -0.00017 0.00011 -0.00034 -0.00023 2.62467 R32 2.91333 0.00001 0.00000 0.00007 0.00007 2.91340 R33 2.06505 -0.00002 0.00004 -0.00002 0.00001 2.06506 R34 2.67820 0.00012 -0.00004 0.00019 0.00015 2.67835 R35 2.89540 0.00004 -0.00021 0.00000 -0.00021 2.89519 R36 2.08439 0.00002 -0.00003 0.00001 -0.00003 2.08437 R37 2.67532 -0.00013 0.00019 -0.00009 0.00010 2.67542 R38 2.07014 0.00001 0.00005 0.00001 0.00006 2.07020 R39 2.74503 -0.00008 -0.00013 -0.00042 -0.00055 2.74448 R40 1.83587 -0.00004 0.00004 0.00003 0.00008 1.83595 R41 1.83940 -0.00005 0.00004 0.00000 0.00004 1.83943 R42 2.51222 -0.00003 0.00011 0.00010 0.00021 2.51243 R43 2.30450 -0.00008 0.00000 -0.00014 -0.00014 2.30436 R44 2.73474 -0.00001 -0.00006 -0.00004 -0.00010 2.73464 R45 2.91080 -0.00016 -0.00009 -0.00006 -0.00015 2.91065 R46 2.07580 0.00002 -0.00004 -0.00002 -0.00007 2.07573 R47 2.67078 -0.00011 0.00003 -0.00022 -0.00019 2.67059 R48 2.90454 0.00017 -0.00014 0.00022 0.00008 2.90462 R49 2.88850 0.00000 -0.00012 -0.00016 -0.00028 2.88822 R50 2.06890 -0.00003 -0.00002 -0.00023 -0.00025 2.06865 R51 2.73722 0.00006 0.00024 0.00037 0.00061 2.73783 R52 2.63181 0.00024 -0.00004 0.00049 0.00045 2.63225 R53 2.92526 0.00004 -0.00007 0.00006 0.00000 2.92526 R54 2.07527 -0.00002 0.00008 -0.00004 0.00003 2.07530 R55 2.68339 0.00007 0.00001 0.00023 0.00024 2.68363 R56 2.91353 0.00031 -0.00020 0.00028 0.00008 2.91360 R57 2.06946 -0.00001 0.00002 -0.00006 -0.00004 2.06942 R58 2.66197 -0.00012 0.00007 -0.00008 -0.00001 2.66196 R59 2.06388 -0.00004 0.00009 -0.00008 0.00001 2.06389 R60 2.72982 0.00002 -0.00004 -0.00005 -0.00009 2.72972 R61 1.83736 0.00000 0.00003 0.00008 0.00011 1.83747 R62 1.83594 -0.00015 0.00004 -0.00010 -0.00006 1.83588 R63 2.49508 -0.00030 -0.00006 -0.00069 -0.00075 2.49433 R64 2.32441 -0.00009 0.00011 0.00009 0.00021 2.32462 R65 6.66723 0.00017 0.00074 0.00518 0.00591 6.67315 R66 2.76834 -0.00001 -0.00015 -0.00014 -0.00029 2.76805 R67 4.91992 -0.00016 -0.00068 -0.00220 -0.00288 4.91704 R68 2.05766 -0.00011 -0.00002 -0.00024 -0.00026 2.05740 R69 2.05756 -0.00005 -0.00003 -0.00022 -0.00025 2.05731 R70 2.05800 0.00028 0.00000 0.00082 0.00082 2.05882 R71 2.89462 -0.00006 -0.00010 -0.00049 -0.00059 2.89402 R72 2.08236 -0.00001 0.00003 -0.00002 0.00001 2.08236 R73 2.68698 0.00003 0.00000 0.00005 0.00006 2.68704 R74 2.88896 -0.00003 -0.00001 -0.00005 -0.00006 2.88889 R75 2.90888 -0.00010 -0.00004 -0.00037 -0.00040 2.90848 R76 2.06869 0.00000 -0.00002 -0.00005 -0.00007 2.06863 R77 2.67806 0.00009 0.00006 0.00036 0.00042 2.67847 R78 2.67396 0.00000 0.00006 0.00006 0.00012 2.67408 R79 2.91788 0.00003 -0.00009 0.00002 -0.00007 2.91781 R80 2.06876 0.00001 0.00001 -0.00002 -0.00001 2.06875 R81 2.66365 0.00004 0.00014 0.00025 0.00040 2.66405 R82 2.90804 0.00009 0.00001 0.00031 0.00032 2.90836 R83 2.07175 -0.00004 0.00005 -0.00013 -0.00007 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-0.00222 -0.00325 -1.78702 D161 0.25358 -0.00006 -0.00096 -0.00265 -0.00361 0.24997 D162 -1.71401 0.00002 -0.00068 -0.00220 -0.00288 -1.71689 D163 0.31984 0.00002 -0.00089 -0.00218 -0.00307 0.31677 D164 2.35719 -0.00007 -0.00082 -0.00260 -0.00342 2.35376 D165 0.88000 -0.00002 -0.00034 -0.00153 -0.00187 0.87813 D166 3.00605 -0.00001 -0.00013 -0.00104 -0.00117 3.00488 D167 -1.21627 -0.00001 -0.00003 -0.00081 -0.00084 -1.21711 D168 -1.50626 0.00010 -0.00017 0.00284 0.00267 -1.50359 D169 0.56848 -0.00005 0.00040 0.00218 0.00258 0.57106 D170 2.69499 -0.00007 0.00004 0.00219 0.00224 2.69723 D171 2.77102 0.00010 0.00015 0.00280 0.00295 2.77396 D172 -1.43743 -0.00006 0.00072 0.00214 0.00286 -1.43457 D173 0.68908 -0.00007 0.00036 0.00215 0.00252 0.69159 D174 0.73188 0.00012 0.00004 0.00324 0.00328 0.73516 D175 2.80661 -0.00004 0.00062 0.00258 0.00319 2.80981 D176 -1.35006 -0.00005 0.00026 0.00259 0.00284 -1.34721 D177 1.60253 -0.00004 -0.00004 -0.00344 -0.00348 1.59905 D178 -0.61696 0.00001 -0.00029 -0.00363 -0.00392 -0.62089 D179 -2.66327 -0.00004 -0.00023 -0.00352 -0.00376 -2.66703 D180 2.15521 -0.00002 -0.00063 -0.00363 -0.00427 2.15095 D181 -2.03088 -0.00006 -0.00038 -0.00436 -0.00473 -2.03562 D182 0.06732 -0.00009 -0.00075 -0.00513 -0.00588 0.06145 D183 -0.05686 0.00019 -0.00128 0.00038 -0.00091 -0.05777 D184 3.02149 0.00017 -0.00077 0.00048 -0.00030 3.02118 D185 2.55945 -0.00028 -0.00086 0.00156 0.00071 2.56016 D186 1.21967 0.00002 -0.00188 -0.00132 -0.00320 1.21647 D187 -2.97642 0.00003 -0.00166 -0.00107 -0.00273 -2.97915 D188 -0.92951 -0.00011 -0.00141 -0.00189 -0.00329 -0.93280 D189 -3.07706 -0.00009 0.00037 -0.00284 -0.00247 -3.07953 D190 1.13021 0.00003 0.00034 -0.00139 -0.00105 1.12915 D191 -0.99335 0.00001 0.00039 -0.00133 -0.00094 -0.99429 D192 1.10187 -0.00009 0.00037 -0.00242 -0.00206 1.09981 D193 -0.97405 0.00003 0.00033 -0.00097 -0.00064 -0.97469 D194 -3.09760 0.00000 0.00038 -0.00091 -0.00052 -3.09813 D195 -1.03686 -0.00005 0.00030 -0.00204 -0.00174 -1.03860 D196 -3.11278 0.00007 0.00027 -0.00059 -0.00032 -3.11310 D197 1.04685 0.00004 0.00032 -0.00052 -0.00020 1.04664 D198 1.03318 0.00000 0.00020 0.00117 0.00137 1.03454 D199 -1.05193 0.00001 0.00029 0.00155 0.00184 -1.05009 D200 -3.09188 0.00007 0.00032 0.00166 0.00198 -3.08990 D201 2.75283 -0.00005 0.00159 0.00212 0.00370 2.75653 D202 -0.44178 0.00003 0.00138 0.00480 0.00618 -0.43560 D203 -1.47849 -0.00001 0.00145 0.00271 0.00416 -1.47433 D204 1.61008 0.00007 0.00125 0.00540 0.00665 1.61673 D205 0.59382 -0.00004 0.00145 0.00239 0.00384 0.59766 D206 -2.60079 0.00004 0.00125 0.00507 0.00632 -2.59447 D207 2.96712 0.00001 0.00000 -0.00080 -0.00079 2.96632 D208 0.90267 0.00000 0.00015 -0.00052 -0.00037 0.90230 D209 -1.11953 -0.00002 0.00006 -0.00087 -0.00080 -1.12033 D210 0.93399 0.00001 -0.00008 -0.00071 -0.00078 0.93321 D211 -1.13045 0.00000 0.00007 -0.00043 -0.00036 -1.13081 D212 3.13054 -0.00002 -0.00002 -0.00077 -0.00080 3.12974 D213 -1.21189 -0.00004 0.00005 -0.00138 -0.00133 -1.21322 D214 3.00685 -0.00005 0.00019 -0.00110 -0.00090 3.00595 D215 0.98465 -0.00007 0.00011 -0.00144 -0.00134 0.98331 D216 -1.01790 -0.00001 -0.00028 -0.00012 -0.00040 -1.01830 D217 -3.11134 -0.00002 -0.00027 -0.00007 -0.00035 -3.11169 D218 1.06756 0.00001 -0.00036 0.00023 -0.00013 1.06743 D219 -2.91034 -0.00002 -0.00060 -0.00122 -0.00182 -2.91216 D220 -0.81370 -0.00001 -0.00061 -0.00138 -0.00199 -0.81569 D221 1.22323 0.00000 -0.00048 -0.00129 -0.00176 1.22147 D222 -0.88562 -0.00005 0.00064 0.00040 0.00104 -0.88458 D223 1.17412 0.00000 0.00057 0.00094 0.00151 1.17562 D224 -3.06861 0.00001 0.00089 0.00138 0.00227 -3.06634 D225 1.17239 -0.00007 0.00074 0.00005 0.00079 1.17318 D226 -3.05106 -0.00001 0.00067 0.00059 0.00126 -3.04980 D227 -1.01059 0.00000 0.00099 0.00103 0.00201 -1.00858 D228 -3.05559 -0.00006 0.00065 0.00019 0.00085 -3.05474 D229 -0.99585 0.00000 0.00058 0.00073 0.00131 -0.99454 D230 1.04461 0.00000 0.00090 0.00117 0.00207 1.04668 D231 -0.88385 0.00002 0.00071 0.00179 0.00251 -0.88135 D232 1.28356 0.00002 0.00089 0.00211 0.00300 1.28656 D233 -2.92275 0.00003 0.00060 0.00191 0.00250 -2.92025 D234 -1.16484 -0.00002 -0.00105 0.00021 -0.00084 -1.16568 D235 0.91134 0.00002 -0.00080 0.00024 -0.00057 0.91077 D236 3.02974 0.00002 -0.00072 0.00057 -0.00015 3.02959 D237 3.05674 -0.00006 -0.00111 -0.00045 -0.00156 3.05518 D238 -1.15027 -0.00002 -0.00086 -0.00042 -0.00128 -1.15155 D239 0.96813 -0.00002 -0.00078 -0.00009 -0.00087 0.96727 D240 1.03030 -0.00005 -0.00142 -0.00068 -0.00210 1.02820 D241 3.10648 0.00000 -0.00117 -0.00065 -0.00182 3.10466 D242 -1.05831 0.00000 -0.00108 -0.00032 -0.00141 -1.05971 D243 1.36653 -0.00002 0.00184 0.00123 0.00307 1.36960 D244 -0.80309 0.00001 0.00194 0.00190 0.00384 -0.79925 D245 -2.85231 0.00000 0.00197 0.00172 0.00369 -2.84862 D246 3.10626 0.00006 -0.00023 0.00214 0.00191 3.10817 D247 0.01866 -0.00003 -0.00002 -0.00062 -0.00063 0.01802 D248 -1.05351 0.00000 0.00001 0.00007 0.00008 -1.05343 D249 1.05647 0.00000 0.00000 -0.00004 -0.00004 1.05643 D250 3.14142 0.00000 0.00001 0.00002 0.00003 3.14145 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.040177 0.001800 NO RMS Displacement 0.009655 0.001200 NO Predicted change in Energy=-1.462052D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 05:48:59 2014, MaxMem= 1048576000 cpu: 3.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.527942 0.462852 1.935313 2 6 0 -4.741082 -0.519717 -0.211246 3 6 0 -6.084194 0.177992 -0.379333 4 6 0 -6.812837 0.133291 0.986367 5 6 0 -5.858954 0.420282 2.115285 6 1 0 -6.686802 -0.366725 -1.115600 7 1 0 -7.602160 0.897794 0.970912 8 1 0 -6.276592 0.561610 3.105590 9 1 0 -4.894867 -1.524041 0.192144 10 8 0 -3.936453 0.225062 0.722229 11 8 0 -3.988750 -0.546497 -1.388925 12 8 0 -5.836179 1.523087 -0.808202 13 1 0 -6.692596 1.937694 -0.997494 14 8 0 -7.485005 -1.113103 1.139012 15 1 0 -6.929588 -1.705138 1.670452 16 6 0 -3.476877 0.608940 3.011440 17 8 0 -3.692879 1.408701 4.066064 18 8 0 -2.461373 -0.046223 2.942314 19 6 0 -4.624737 2.505156 4.082559 20 1 0 -4.144183 3.289775 4.668725 21 1 0 -4.839864 2.870740 3.075863 22 1 0 -5.551876 2.202969 4.577063 23 6 0 -2.572327 -1.508604 -3.093261 24 6 0 -0.911325 -0.730885 -1.524720 25 6 0 -1.376628 -1.624992 -0.351786 26 6 0 -2.528003 -2.527494 -0.838285 27 6 0 -3.439994 -1.810305 -1.838861 28 1 0 -2.628691 -2.373543 -3.758411 29 1 0 -1.747023 -0.985884 0.453527 30 1 0 -2.072862 -3.358150 -1.403499 31 1 0 -4.273977 -2.464101 -2.116613 32 1 0 -1.440748 0.222979 -1.490317 33 8 0 -1.193172 -1.353441 -2.787127 34 8 0 0.462026 -0.532695 -1.463753 35 8 0 -0.361947 -2.414466 0.244833 36 1 0 0.192983 -2.801161 -0.452602 37 8 0 -3.292412 -3.039357 0.237860 38 1 0 -2.659366 -3.363232 0.902567 39 6 0 -3.096136 -0.286124 -3.861683 40 8 0 -3.948288 -0.657727 -4.812145 41 8 0 -2.776019 0.867041 -3.627786 42 6 0 1.356243 1.686861 -1.064040 43 6 0 3.249115 0.167574 -0.678012 44 6 0 3.489291 0.284115 -2.182896 45 6 0 2.173609 0.259840 -2.998146 46 6 0 0.957943 0.655222 -2.136164 47 1 0 1.693381 2.589547 -1.591342 48 1 0 4.106271 -0.567810 -2.498508 49 1 0 2.300982 1.029558 -3.766606 50 1 0 0.168050 1.063278 -2.770500 51 1 0 2.812075 -0.800086 -0.411627 52 8 0 2.376684 1.222501 -0.203664 53 8 0 4.475820 0.346440 -0.042835 54 8 0 4.112029 1.527867 -2.469254 55 1 0 4.872646 1.607717 -1.868799 56 8 0 1.942688 -0.957272 -3.668671 57 1 0 1.419321 -1.518766 -3.073161 58 6 0 0.084141 2.100960 -0.307181 59 8 0 -0.209734 1.753017 0.931698 60 8 0 -0.744489 2.755893 -0.937790 61 6 0 0.545743 0.867259 1.820682 62 1 0 1.478508 1.337849 2.126999 63 1 0 -0.130558 0.726204 2.662080 64 1 0 0.729266 -0.086183 1.326483 65 6 0 5.812271 -1.144465 1.312607 66 6 0 7.338279 0.575446 1.906198 67 6 0 6.235895 1.648241 1.958101 68 6 0 4.868495 0.996110 2.256429 69 6 0 4.622981 -0.179790 1.294337 70 1 0 5.873624 -1.586858 2.319978 71 1 0 6.184897 2.125260 0.974080 72 1 0 4.890506 0.601445 3.278971 73 1 0 3.710179 -0.713552 1.576055 74 1 0 8.270401 1.002365 1.522545 75 8 0 7.029163 -0.475508 1.006793 76 8 0 7.498121 0.112550 3.233817 77 1 0 8.316684 -0.406653 3.282909 78 8 0 6.577599 2.663560 2.874493 79 1 0 6.822504 2.216643 3.702931 80 8 0 3.802864 1.924867 2.219306 81 1 0 3.589693 2.084751 1.281853 82 6 0 5.608750 -2.300922 0.333718 83 8 0 6.759743 -2.870866 -0.022270 84 8 0 4.510159 -2.680981 -0.025137 85 6 0 6.651500 -4.000283 -0.912600 86 1 0 6.064443 -4.796013 -0.447619 87 1 0 6.175523 -3.699998 -1.849170 88 1 0 7.675631 -4.327007 -1.088669 89 6 0 -4.519296 0.391238 -5.629302 90 1 0 -3.723550 0.965377 -6.107852 91 1 0 -5.128079 -0.122739 -6.371139 92 1 0 -5.136319 1.052251 -5.015571 93 19 0 -3.269546 2.320959 -1.390834 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0855758 0.0296119 0.0263804 Leave Link 202 at Thu Oct 23 05:48:59 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9044.8014660928 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 05:49:00 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 751 768 782 782 791 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 05:49:02 2014, MaxMem= 1048576000 cpu: 23.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 05:49:03 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= -0.000558 0.000479 0.000459 Rot= 1.000000 0.000009 -0.000009 0.000013 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.86192155836 Leave Link 401 at Thu Oct 23 05:49:22 2014, MaxMem= 1048576000 cpu: 151.3 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07329634873 DIIS: error= 2.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07329634873 IErMin= 1 ErrMin= 2.09D-04 ErrMax= 2.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-04 BMatP= 1.92D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.879 Goal= None Shift= 0.000 RMSDP=2.73D-05 MaxDP=2.16D-03 OVMax= 2.36D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.73D-05 CP: 1.00D+00 E= -3496.07364376374 Delta-E= -0.000347415011 Rises=F Damp=F DIIS: error= 4.63D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07364376374 IErMin= 2 ErrMin= 4.63D-05 ErrMax= 4.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-06 BMatP= 1.92D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.477D-01 0.105D+01 Coeff: -0.477D-01 0.105D+01 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=6.34D-06 MaxDP=6.45D-04 DE=-3.47D-04 OVMax= 7.50D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.16D-06 CP: 1.00D+00 1.06D+00 E= -3496.07364045063 Delta-E= 0.000003313118 Rises=F Damp=F DIIS: error= 5.64D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07364376374 IErMin= 2 ErrMin= 4.63D-05 ErrMax= 5.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 4.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.493D-01 0.676D+00 0.373D+00 Coeff: -0.493D-01 0.676D+00 0.373D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=3.80D-06 MaxDP=4.65D-04 DE= 3.31D-06 OVMax= 6.55D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.65D-06 CP: 1.00D+00 1.08D+00 4.54D-01 E= -3496.07364938817 Delta-E= -0.000008937546 Rises=F Damp=F DIIS: error= 1.68D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07364938817 IErMin= 4 ErrMin= 1.68D-05 ErrMax= 1.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-07 BMatP= 4.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-01 0.254D+00 0.202D+00 0.566D+00 Coeff: -0.208D-01 0.254D+00 0.202D+00 0.566D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=9.20D-07 MaxDP=1.03D-04 DE=-8.94D-06 OVMax= 1.61D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.25D-07 CP: 1.00D+00 1.08D+00 4.66D-01 6.64D-01 E= -3496.07364968499 Delta-E= -0.000000296814 Rises=F Damp=F DIIS: error= 5.62D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07364968499 IErMin= 5 ErrMin= 5.62D-06 ErrMax= 5.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 4.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.644D-02 0.708D-01 0.771D-01 0.359D+00 0.500D+00 Coeff: -0.644D-02 0.708D-01 0.771D-01 0.359D+00 0.500D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=3.67D-07 MaxDP=3.37D-05 DE=-2.97D-07 OVMax= 4.77D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.99D-07 CP: 1.00D+00 1.08D+00 4.79D-01 7.54D-01 6.43D-01 E= -3496.07364976140 Delta-E= -0.000000076416 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07364976140 IErMin= 6 ErrMin= 1.59D-06 ErrMax= 1.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-09 BMatP= 1.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.926D-03 0.703D-02 0.161D-01 0.114D+00 0.239D+00 0.625D+00 Coeff: -0.926D-03 0.703D-02 0.161D-01 0.114D+00 0.239D+00 0.625D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=9.97D-08 MaxDP=1.04D-05 DE=-7.64D-08 OVMax= 1.68D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.73D-08 CP: 1.00D+00 1.08D+00 4.82D-01 7.66D-01 6.80D-01 CP: 6.89D-01 E= -3496.07364976460 Delta-E= -0.000000003200 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07364976460 IErMin= 7 ErrMin= 1.01D-06 ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 4.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-03-0.480D-02 0.339D-03 0.270D-01 0.870D-01 0.384D+00 Coeff-Com: 0.506D+00 Coeff: 0.219D-03-0.480D-02 0.339D-03 0.270D-01 0.870D-01 0.384D+00 Coeff: 0.506D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=4.06D-08 MaxDP=5.96D-06 DE=-3.20D-09 OVMax= 9.31D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.56D-08 CP: 1.00D+00 1.08D+00 4.82D-01 7.69D-01 6.89D-01 CP: 7.51D-01 5.87D-01 E= -3496.07364976549 Delta-E= -0.000000000889 Rises=F Damp=F DIIS: error= 4.16D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07364976549 IErMin= 8 ErrMin= 4.16D-07 ErrMax= 4.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-10 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-03-0.422D-02-0.196D-02 0.268D-02 0.261D-01 0.173D+00 Coeff-Com: 0.331D+00 0.473D+00 Coeff: 0.266D-03-0.422D-02-0.196D-02 0.268D-02 0.261D-01 0.173D+00 Coeff: 0.331D+00 0.473D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=2.34D-06 DE=-8.89D-10 OVMax= 3.09D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.41D-09 CP: 1.00D+00 1.08D+00 4.82D-01 7.69D-01 6.91D-01 CP: 7.62D-01 6.53D-01 6.03D-01 E= -3496.07364976598 Delta-E= -0.000000000489 Rises=F Damp=F DIIS: error= 8.52D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07364976598 IErMin= 9 ErrMin= 8.52D-08 ErrMax= 8.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 1.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-03-0.163D-02-0.107D-02-0.204D-02 0.252D-02 0.423D-01 Coeff-Com: 0.112D+00 0.261D+00 0.587D+00 Coeff: 0.113D-03-0.163D-02-0.107D-02-0.204D-02 0.252D-02 0.423D-01 Coeff: 0.112D+00 0.261D+00 0.587D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=4.84D-09 MaxDP=4.67D-07 DE=-4.89D-10 OVMax= 6.13D-07 SCF Done: E(RB3LYP) = -3496.07364977 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0075 KE= 3.470117132305D+03 PE=-2.626152353284D+04 EE= 1.025053128468D+04 Leave Link 502 at Thu Oct 23 05:53:23 2014, MaxMem= 1048576000 cpu: 1917.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 05:53:23 2014, MaxMem= 1048576000 cpu: 5.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 05:53:23 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 05:54:44 2014, MaxMem= 1048576000 cpu: 642.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.56315368D+00 1.59735662D-01-1.40736852D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071496 0.000165065 -0.000133352 2 6 -0.000119914 -0.000030341 0.000054038 3 6 0.000040485 -0.000015484 -0.000062858 4 6 -0.000063367 -0.000003624 0.000089104 5 6 0.000056117 -0.000081364 0.000044839 6 1 -0.000002485 0.000046247 -0.000034438 7 1 -0.000043224 -0.000046052 0.000035335 8 1 0.000056332 0.000093840 0.000030051 9 1 -0.000000636 -0.000015390 -0.000016934 10 8 0.000044869 -0.000053526 -0.000109400 11 8 0.000030579 -0.000001826 0.000313206 12 8 -0.000163597 0.000003979 0.000053896 13 1 0.000037348 -0.000013248 -0.000009240 14 8 0.000095271 0.000065095 -0.000077777 15 1 -0.000038338 0.000026759 -0.000007525 16 6 -0.000055815 -0.000290397 0.000235744 17 8 -0.000021058 0.000017105 -0.000067376 18 8 -0.000097169 0.000178826 -0.000045488 19 6 0.000149005 -0.000063798 -0.000002483 20 1 0.000015463 0.000003047 -0.000036258 21 1 -0.000037601 0.000008358 -0.000004205 22 1 -0.000004423 -0.000015048 -0.000022905 23 6 0.000012761 0.000010023 -0.000188276 24 6 -0.000038009 -0.000095960 0.000185790 25 6 0.000003792 0.000057524 -0.000062931 26 6 0.000048952 0.000020162 0.000054772 27 6 -0.000002022 -0.000004067 -0.000136596 28 1 0.000011325 0.000004538 0.000024328 29 1 0.000011036 0.000032578 0.000011500 30 1 0.000012237 -0.000011033 -0.000019872 31 1 -0.000023161 0.000030488 -0.000023252 32 1 -0.000008188 0.000020239 0.000054013 33 8 0.000014677 -0.000156432 0.000127156 34 8 -0.000064184 0.000186928 0.000111355 35 8 0.000099299 -0.000085458 0.000025448 36 1 -0.000022539 0.000060283 0.000063558 37 8 0.000118602 0.000005743 -0.000019672 38 1 -0.000097629 -0.000021451 -0.000049797 39 6 -0.000179073 -0.000016372 0.000056928 40 8 0.000118626 0.000078911 0.000050661 41 8 0.000066896 -0.000029929 -0.000236366 42 6 -0.000122328 -0.000070360 0.000034567 43 6 -0.000278911 0.000022582 -0.000049604 44 6 0.000044319 -0.000039353 0.000047191 45 6 0.000091176 -0.000061009 -0.000051719 46 6 0.000002803 -0.000047302 -0.000277523 47 1 0.000061399 0.000049528 -0.000001890 48 1 0.000013222 0.000056391 -0.000037758 49 1 -0.000012341 -0.000081261 -0.000079119 50 1 0.000027875 0.000014946 0.000069959 51 1 -0.000009668 0.000001422 -0.000016295 52 8 0.000133879 -0.000135797 -0.000046535 53 8 -0.000030433 0.000041040 0.000125368 54 8 0.000072055 -0.000000339 -0.000021177 55 1 -0.000048816 0.000001521 -0.000022375 56 8 -0.000005584 0.000063487 -0.000004763 57 1 0.000080538 0.000061080 -0.000040365 58 6 -0.000255974 0.000088431 0.000381105 59 8 0.000260953 0.000009794 -0.000124001 60 8 -0.000045060 -0.000122981 0.000158886 61 6 0.000112619 0.000151622 -0.000115859 62 1 -0.000067328 0.000042610 0.000021230 63 1 0.000031985 -0.000067442 0.000017219 64 1 -0.000077478 -0.000082331 0.000010404 65 6 -0.000055009 -0.000095009 0.000066005 66 6 -0.000057886 0.000032968 0.000076734 67 6 0.000076147 0.000039446 0.000000020 68 6 0.000105965 -0.000049315 0.000048646 69 6 0.000001685 0.000036471 -0.000078613 70 1 0.000019928 0.000003794 0.000002687 71 1 0.000062008 0.000023616 0.000004646 72 1 -0.000047170 0.000084426 0.000005610 73 1 -0.000012946 0.000012801 0.000005627 74 1 0.000033216 -0.000029897 -0.000031880 75 8 0.000049262 0.000051182 0.000012288 76 8 0.000028923 -0.000019325 -0.000071896 77 1 -0.000027013 0.000017302 -0.000000641 78 8 -0.000090588 -0.000066757 -0.000037661 79 1 0.000022808 0.000021837 -0.000021262 80 8 -0.000135501 -0.000064546 0.000016996 81 1 0.000057700 0.000047789 -0.000041399 82 6 0.000073014 0.000154183 -0.000030409 83 8 -0.000022670 -0.000036159 0.000027103 84 8 -0.000026866 -0.000084470 -0.000020257 85 6 -0.000013822 -0.000036190 -0.000032795 86 1 0.000006987 0.000003254 0.000001633 87 1 0.000004933 0.000011670 0.000004729 88 1 0.000008504 0.000018351 0.000013090 89 6 -0.000011635 0.000037963 -0.000007217 90 1 0.000000382 -0.000008066 -0.000012268 91 1 0.000004724 -0.000013352 0.000005338 92 1 -0.000014680 -0.000020176 0.000007174 93 19 0.000090956 -0.000035011 -0.000143697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381105 RMS 0.000081196 Leave Link 716 at Thu Oct 23 05:54:44 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 0.000556804 RMS 0.000081003 Search for a local minimum. Step number 33 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .81003D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 23 24 22 25 26 27 28 29 30 31 32 33 DE= -1.32D-05 DEPred=-1.46D-05 R= 9.02D-01 TightC=F SS= 1.41D+00 RLast= 5.30D-02 DXNew= 5.8013D-01 1.5912D-01 Trust test= 9.02D-01 RLast= 5.30D-02 DXMaxT set to 3.45D-01 ITU= 1 1 0 1 0 1 0 1 0 -1 -1 1 1 1 0 1 0 -1 1 0 ITU= -1 0 -1 1 1 0 -1 0 0 0 -1 1 0 Eigenvalues --- 0.00261 0.00312 0.00331 0.00380 0.00413 Eigenvalues --- 0.00447 0.00507 0.00577 0.00603 0.00761 Eigenvalues --- 0.00772 0.00873 0.00936 0.01072 0.01199 Eigenvalues --- 0.01229 0.01359 0.01430 0.01482 0.01499 Eigenvalues --- 0.01503 0.01506 0.01515 0.01552 0.01623 Eigenvalues --- 0.01667 0.01687 0.01703 0.01707 0.01718 Eigenvalues --- 0.01735 0.01870 0.01886 0.02008 0.02204 Eigenvalues --- 0.02256 0.02261 0.02311 0.02564 0.02803 Eigenvalues --- 0.02870 0.03112 0.03158 0.03278 0.03333 Eigenvalues --- 0.03404 0.03709 0.03995 0.04167 0.04233 Eigenvalues --- 0.04291 0.04344 0.04422 0.04544 0.04560 Eigenvalues --- 0.04617 0.04721 0.04730 0.04860 0.04883 Eigenvalues --- 0.04950 0.05004 0.05113 0.05154 0.05176 Eigenvalues --- 0.05243 0.05316 0.05385 0.05514 0.05636 Eigenvalues --- 0.05712 0.05728 0.05853 0.05911 0.06125 Eigenvalues --- 0.06203 0.06308 0.06427 0.06561 0.06694 Eigenvalues --- 0.06836 0.06880 0.06954 0.07024 0.07082 Eigenvalues --- 0.07137 0.07196 0.07254 0.07453 0.07589 Eigenvalues --- 0.07777 0.07871 0.08146 0.08365 0.08577 Eigenvalues --- 0.08680 0.09197 0.09604 0.09752 0.10164 Eigenvalues --- 0.10297 0.10355 0.10367 0.10519 0.10560 Eigenvalues --- 0.10780 0.10784 0.10815 0.11101 0.11369 Eigenvalues --- 0.11637 0.11770 0.11940 0.12446 0.14094 Eigenvalues --- 0.14684 0.14899 0.15229 0.15421 0.15720 Eigenvalues --- 0.15860 0.15937 0.15985 0.15993 0.15997 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16010 0.16014 0.16027 0.16036 0.16067 Eigenvalues --- 0.16074 0.16131 0.16181 0.16211 0.16438 Eigenvalues --- 0.16861 0.17027 0.17660 0.17853 0.18256 Eigenvalues --- 0.18542 0.18612 0.18881 0.19303 0.19415 Eigenvalues --- 0.19557 0.20135 0.20198 0.20286 0.20561 Eigenvalues --- 0.21101 0.21865 0.21989 0.22892 0.23191 Eigenvalues --- 0.23555 0.24176 0.24383 0.24726 0.24833 Eigenvalues --- 0.24943 0.24993 0.25021 0.25051 0.25124 Eigenvalues --- 0.25286 0.25361 0.25532 0.25921 0.26012 Eigenvalues --- 0.26071 0.26303 0.26541 0.26637 0.26678 Eigenvalues --- 0.26990 0.27077 0.27504 0.27755 0.28478 Eigenvalues --- 0.28975 0.29527 0.30236 0.30665 0.30978 Eigenvalues --- 0.31223 0.31337 0.31468 0.31563 0.31580 Eigenvalues --- 0.31625 0.31688 0.31737 0.31818 0.31883 Eigenvalues --- 0.31903 0.31926 0.31975 0.31995 0.32010 Eigenvalues --- 0.32031 0.32122 0.32403 0.33154 0.33731 Eigenvalues --- 0.33815 0.34032 0.34045 0.34161 0.34178 Eigenvalues --- 0.34225 0.34230 0.34238 0.34254 0.34445 Eigenvalues --- 0.34459 0.34527 0.36452 0.37468 0.39859 Eigenvalues --- 0.40006 0.40194 0.40818 0.41011 0.41359 Eigenvalues --- 0.41481 0.41669 0.41862 0.42651 0.43233 Eigenvalues --- 0.43296 0.43369 0.43527 0.43752 0.43915 Eigenvalues --- 0.44334 0.45105 0.45587 0.45799 0.45904 Eigenvalues --- 0.45989 0.46059 0.46164 0.47095 0.47539 Eigenvalues --- 0.50434 0.52319 0.53077 0.54260 0.54516 Eigenvalues --- 0.55966 0.56546 0.57671 0.57702 0.57779 Eigenvalues --- 0.57876 0.58018 0.58144 0.58202 0.59688 Eigenvalues --- 0.65147 0.80859 0.94887 0.96237 0.97079 Eigenvalues --- 1.02060 1.86766 3.47224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-6.16621406D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 8.02D-05 SmlDif= 1.00D-05 RMS Error= 0.1900059613D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.89919 0.27854 -0.10420 -0.08237 0.00885 Iteration 1 RMS(Cart)= 0.00606182 RMS(Int)= 0.00000931 Iteration 2 RMS(Cart)= 0.00001480 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 ITry= 1 IFail=0 DXMaxC= 4.81D-02 DCOld= 1.00D+10 DXMaxT= 3.45D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53941 -0.00007 0.00004 -0.00010 -0.00006 2.53936 R2 2.58967 -0.00003 0.00007 -0.00004 0.00002 2.58969 R3 2.85601 -0.00001 -0.00004 -0.00036 -0.00040 2.85561 R4 2.87772 0.00014 0.00003 0.00021 0.00024 2.87796 R5 2.06581 0.00001 -0.00002 -0.00007 -0.00009 2.06572 R6 2.72114 -0.00014 0.00009 0.00026 0.00036 2.72150 R7 2.64133 0.00004 -0.00002 -0.00009 -0.00011 2.64121 R8 2.92637 0.00008 -0.00009 0.00010 0.00001 2.92638 R9 2.07177 0.00000 0.00002 -0.00003 -0.00001 2.07175 R10 2.70879 -0.00004 0.00000 -0.00005 -0.00006 2.70873 R11 2.84510 0.00007 -0.00003 0.00010 0.00007 2.84517 R12 2.07675 0.00000 0.00004 0.00003 0.00007 2.07683 R13 2.69152 -0.00012 0.00001 -0.00008 -0.00007 2.69146 R14 2.04850 0.00002 -0.00001 0.00005 0.00005 2.04855 R15 2.73899 0.00016 -0.00009 -0.00018 -0.00027 2.73872 R16 1.83331 -0.00004 0.00001 0.00002 0.00003 1.83334 R17 1.83354 -0.00004 0.00000 -0.00002 -0.00002 1.83352 R18 2.53428 -0.00015 0.00011 0.00011 0.00022 2.53450 R19 2.28748 -0.00018 0.00000 -0.00016 -0.00016 2.28732 R20 2.71940 -0.00013 0.00004 0.00017 0.00020 2.71960 R21 2.06158 -0.00001 0.00000 0.00002 0.00002 2.06160 R22 2.06436 0.00001 0.00000 -0.00005 -0.00005 2.06432 R23 2.06615 0.00000 -0.00001 0.00000 -0.00001 2.06614 R24 2.93814 0.00009 0.00009 0.00002 0.00011 2.93825 R25 2.06467 -0.00002 0.00001 -0.00009 -0.00007 2.06459 R26 2.68571 0.00003 0.00010 0.00021 0.00032 2.68603 R27 2.90263 0.00010 0.00007 0.00012 0.00019 2.90282 R28 2.92249 -0.00007 0.00004 -0.00043 -0.00039 2.92210 R29 2.06260 0.00002 -0.00001 -0.00003 -0.00004 2.06256 R30 2.71272 0.00007 0.00004 0.00037 0.00041 2.71313 R31 2.62467 0.00007 0.00010 0.00015 0.00025 2.62492 R32 2.91340 0.00012 -0.00004 0.00027 0.00022 2.91362 R33 2.06506 0.00002 0.00002 0.00004 0.00005 2.06512 R34 2.67835 0.00011 0.00000 0.00020 0.00019 2.67855 R35 2.89519 0.00015 -0.00011 0.00021 0.00010 2.89529 R36 2.08437 0.00002 0.00000 -0.00003 -0.00003 2.08434 R37 2.67542 -0.00006 0.00006 0.00006 0.00012 2.67555 R38 2.07020 0.00001 0.00004 -0.00001 0.00002 2.07022 R39 2.74448 0.00005 -0.00002 -0.00006 -0.00008 2.74439 R40 1.83595 -0.00008 0.00002 -0.00002 0.00000 1.83595 R41 1.83943 -0.00009 0.00001 -0.00004 -0.00003 1.83940 R42 2.51243 -0.00012 0.00004 -0.00007 -0.00003 2.51240 R43 2.30436 -0.00005 0.00001 -0.00009 -0.00009 2.30427 R44 2.73464 0.00001 -0.00004 0.00001 -0.00002 2.73462 R45 2.91065 0.00003 0.00004 -0.00016 -0.00013 2.91053 R46 2.07573 0.00006 -0.00002 0.00004 0.00002 2.07576 R47 2.67059 -0.00011 0.00000 -0.00021 -0.00022 2.67037 R48 2.90462 0.00005 -0.00009 0.00006 -0.00004 2.90459 R49 2.88822 0.00007 -0.00005 -0.00015 -0.00020 2.88802 R50 2.06865 0.00000 0.00000 -0.00009 -0.00009 2.06856 R51 2.73783 -0.00019 0.00003 0.00011 0.00014 2.73797 R52 2.63225 0.00006 -0.00002 0.00014 0.00012 2.63237 R53 2.92526 0.00003 -0.00004 0.00001 -0.00003 2.92523 R54 2.07530 -0.00002 0.00005 -0.00007 -0.00003 2.07528 R55 2.68363 0.00002 0.00000 0.00007 0.00007 2.68370 R56 2.91360 0.00023 -0.00014 0.00076 0.00062 2.91422 R57 2.06942 0.00000 0.00002 -0.00008 -0.00006 2.06936 R58 2.66196 -0.00010 0.00004 -0.00013 -0.00008 2.66188 R59 2.06389 -0.00006 0.00004 -0.00011 -0.00007 2.06382 R60 2.72972 -0.00007 -0.00005 -0.00009 -0.00014 2.72959 R61 1.83747 -0.00005 0.00001 0.00003 0.00003 1.83751 R62 1.83588 -0.00010 0.00003 -0.00012 -0.00009 1.83578 R63 2.49433 -0.00025 0.00000 -0.00067 -0.00067 2.49366 R64 2.32462 -0.00020 0.00002 0.00002 0.00005 2.32467 R65 6.67315 0.00008 -0.00007 0.00327 0.00319 6.67634 R66 2.76805 -0.00007 -0.00009 -0.00011 -0.00020 2.76785 R67 4.91704 -0.00013 0.00019 -0.00295 -0.00275 4.91429 R68 2.05740 -0.00003 -0.00004 -0.00009 -0.00013 2.05727 R69 2.05731 0.00000 0.00000 -0.00009 -0.00009 2.05722 R70 2.05882 0.00005 0.00001 0.00044 0.00046 2.05927 R71 2.89402 0.00005 0.00000 -0.00013 -0.00014 2.89389 R72 2.08236 0.00000 0.00002 -0.00003 -0.00001 2.08236 R73 2.68704 0.00006 0.00001 0.00004 0.00005 2.68708 R74 2.88889 0.00001 -0.00001 -0.00002 -0.00003 2.88887 R75 2.90848 -0.00001 -0.00003 -0.00029 -0.00032 2.90816 R76 2.06863 0.00003 0.00000 -0.00001 -0.00001 2.06861 R77 2.67847 -0.00002 0.00001 0.00012 0.00013 2.67860 R78 2.67408 -0.00006 0.00003 -0.00001 0.00001 2.67409 R79 2.91781 0.00007 -0.00005 0.00011 0.00005 2.91786 R80 2.06875 0.00000 0.00001 -0.00006 -0.00005 2.06870 R81 2.66405 -0.00009 0.00006 0.00006 0.00013 2.66418 R82 2.90836 0.00001 -0.00001 0.00020 0.00019 2.90855 R83 2.07167 -0.00003 0.00003 -0.00010 -0.00007 2.07161 R84 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-0.00169 0.24829 D162 -1.71689 0.00000 0.00005 -0.00080 -0.00075 -1.71764 D163 0.31677 0.00001 -0.00004 -0.00081 -0.00085 0.31592 D164 2.35376 -0.00006 0.00011 -0.00172 -0.00161 2.35215 D165 0.87813 0.00002 -0.00007 -0.00116 -0.00123 0.87690 D166 3.00488 -0.00002 0.00000 -0.00131 -0.00131 3.00357 D167 -1.21711 -0.00002 0.00003 -0.00112 -0.00109 -1.21820 D168 -1.50359 0.00008 -0.00066 0.00184 0.00117 -1.50242 D169 0.57106 -0.00007 -0.00026 0.00093 0.00067 0.57173 D170 2.69723 -0.00001 -0.00045 0.00079 0.00034 2.69756 D171 2.77396 0.00006 -0.00056 0.00194 0.00138 2.77534 D172 -1.43457 -0.00009 -0.00015 0.00103 0.00087 -1.43370 D173 0.69159 -0.00004 -0.00035 0.00089 0.00054 0.69214 D174 0.73516 0.00009 -0.00066 0.00252 0.00186 0.73702 D175 2.80981 -0.00006 -0.00025 0.00161 0.00136 2.81116 D176 -1.34721 -0.00001 -0.00045 0.00147 0.00103 -1.34619 D177 1.59905 -0.00003 0.00003 -0.00037 -0.00034 1.59872 D178 -0.62089 0.00001 -0.00002 -0.00092 -0.00094 -0.62183 D179 -2.66703 -0.00003 0.00002 -0.00086 -0.00083 -2.66786 D180 2.15095 0.00005 -0.00018 0.00005 -0.00012 2.15083 D181 -2.03562 0.00005 0.00007 0.00056 0.00063 -2.03499 D182 0.06145 -0.00001 -0.00023 -0.00040 -0.00063 0.06081 D183 -0.05777 0.00013 -0.00037 -0.00297 -0.00335 -0.06111 D184 3.02118 0.00012 0.00012 -0.00188 -0.00177 3.01941 D185 2.56016 -0.00018 -0.00025 -0.00270 -0.00294 2.55721 D186 1.21647 0.00003 -0.00262 0.00351 0.00089 1.21736 D187 -2.97915 0.00001 -0.00248 0.00369 0.00122 -2.97794 D188 -0.93280 -0.00005 -0.00239 0.00284 0.00046 -0.93235 D189 -3.07953 -0.00005 0.00062 0.00071 0.00133 -3.07820 D190 1.12915 0.00003 0.00056 0.00089 0.00145 1.13060 D191 -0.99429 0.00000 0.00059 0.00100 0.00158 -0.99270 D192 1.09981 -0.00003 0.00059 0.00079 0.00138 1.10119 D193 -0.97469 0.00004 0.00053 0.00096 0.00150 -0.97319 D194 -3.09813 0.00002 0.00056 0.00107 0.00163 -3.09650 D195 -1.03860 -0.00002 0.00054 0.00111 0.00164 -1.03695 D196 -3.11310 0.00005 0.00048 0.00129 0.00176 -3.11134 D197 1.04664 0.00003 0.00051 0.00139 0.00190 1.04854 D198 1.03454 -0.00002 -0.00003 0.00014 0.00011 1.03465 D199 -1.05009 0.00000 0.00000 0.00018 0.00018 -1.04990 D200 -3.08990 0.00002 0.00005 0.00021 0.00025 -3.08964 D201 2.75653 0.00001 0.00046 0.00448 0.00495 2.76148 D202 -0.43560 -0.00003 0.00095 0.00265 0.00360 -0.43200 D203 -1.47433 0.00004 0.00035 0.00473 0.00508 -1.46924 D204 1.61673 0.00000 0.00083 0.00290 0.00374 1.62046 D205 0.59766 0.00002 0.00034 0.00454 0.00488 0.60254 D206 -2.59447 -0.00002 0.00082 0.00271 0.00353 -2.59094 D207 2.96632 0.00000 0.00021 -0.00024 -0.00002 2.96630 D208 0.90230 -0.00003 0.00030 -0.00030 0.00000 0.90230 D209 -1.12033 -0.00002 0.00025 -0.00034 -0.00009 -1.12042 D210 0.93321 0.00002 0.00017 0.00002 0.00019 0.93340 D211 -1.13081 -0.00001 0.00026 -0.00005 0.00022 -1.13059 D212 3.12974 -0.00001 0.00021 -0.00008 0.00013 3.12987 D213 -1.21322 0.00003 0.00031 -0.00027 0.00004 -1.21318 D214 3.00595 0.00000 0.00040 -0.00034 0.00006 3.00601 D215 0.98331 0.00000 0.00035 -0.00037 -0.00002 0.98329 D216 -1.01830 -0.00002 -0.00031 -0.00061 -0.00092 -1.01922 D217 -3.11169 -0.00003 -0.00031 -0.00056 -0.00087 -3.11256 D218 1.06743 0.00001 -0.00040 -0.00039 -0.00079 1.06664 D219 -2.91216 -0.00001 -0.00033 -0.00094 -0.00127 -2.91342 D220 -0.81569 0.00003 -0.00028 -0.00077 -0.00104 -0.81673 D221 1.22147 -0.00002 -0.00018 -0.00093 -0.00111 1.22036 D222 -0.88458 -0.00002 0.00033 0.00091 0.00124 -0.88335 D223 1.17562 0.00003 0.00033 0.00153 0.00186 1.17748 D224 -3.06634 0.00004 0.00049 0.00158 0.00207 -3.06427 D225 1.17318 -0.00004 0.00036 0.00079 0.00114 1.17432 D226 -3.04980 0.00002 0.00036 0.00140 0.00177 -3.04804 D227 -1.00858 0.00002 0.00052 0.00146 0.00198 -1.00660 D228 -3.05474 -0.00006 0.00031 0.00077 0.00108 -3.05366 D229 -0.99454 0.00000 0.00032 0.00139 0.00170 -0.99284 D230 1.04668 0.00001 0.00048 0.00144 0.00192 1.04860 D231 -0.88135 0.00002 0.00059 0.00136 0.00196 -0.87939 D232 1.28656 0.00001 0.00067 0.00158 0.00224 1.28880 D233 -2.92025 0.00003 0.00052 0.00154 0.00207 -2.91818 D234 -1.16568 -0.00007 -0.00088 -0.00215 -0.00304 -1.16872 D235 0.91077 0.00001 -0.00068 -0.00142 -0.00210 0.90868 D236 3.02959 0.00001 -0.00060 -0.00127 -0.00187 3.02772 D237 3.05518 -0.00009 -0.00095 -0.00280 -0.00375 3.05143 D238 -1.15155 -0.00001 -0.00075 -0.00207 -0.00281 -1.15436 D239 0.96727 -0.00001 -0.00067 -0.00192 -0.00259 0.96468 D240 1.02820 -0.00005 -0.00108 -0.00269 -0.00378 1.02443 D241 3.10466 0.00002 -0.00088 -0.00196 -0.00284 3.10182 D242 -1.05971 0.00003 -0.00080 -0.00181 -0.00261 -1.06232 D243 1.36960 -0.00005 0.00085 0.00050 0.00136 1.37096 D244 -0.79925 -0.00004 0.00088 0.00073 0.00161 -0.79764 D245 -2.84862 -0.00004 0.00091 0.00071 0.00162 -2.84699 D246 3.10817 -0.00001 0.00017 -0.00052 -0.00035 3.10783 D247 0.01802 0.00003 -0.00032 0.00134 0.00101 0.01904 D248 -1.05343 -0.00001 -0.00003 0.00012 0.00010 -1.05333 D249 1.05643 0.00001 -0.00002 0.00010 0.00008 1.05651 D250 3.14145 0.00000 -0.00002 0.00009 0.00007 3.14152 Item Value Threshold Converged? Maximum Force 0.000557 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.048060 0.001800 NO RMS Displacement 0.006062 0.001200 NO Predicted change in Energy=-9.195392D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 05:54:44 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.521951 0.462427 1.933272 2 6 0 -4.741901 -0.518783 -0.213018 3 6 0 -6.084252 0.181393 -0.378034 4 6 0 -6.809754 0.137758 0.989379 5 6 0 -5.852583 0.421898 2.116285 6 1 0 -6.689486 -0.362089 -1.113048 7 1 0 -7.597274 0.904218 0.976376 8 1 0 -6.267568 0.562650 3.107813 9 1 0 -4.896395 -1.522588 0.191264 10 8 0 -3.933758 0.225001 0.718501 11 8 0 -3.991261 -0.546961 -1.391672 12 8 0 -5.835252 1.526171 -0.807228 13 1 0 -6.691388 1.942097 -0.994973 14 8 0 -7.484131 -1.107350 1.142455 15 1 0 -6.930653 -1.699640 1.675612 16 6 0 -3.468713 0.605068 3.007436 17 8 0 -3.682279 1.403746 4.063526 18 8 0 -2.453946 -0.050754 2.935247 19 6 0 -4.606169 2.507069 4.079576 20 1 0 -4.118751 3.289688 4.662760 21 1 0 -4.821108 2.871749 3.072540 22 1 0 -5.534262 2.212443 4.576830 23 6 0 -2.573080 -1.509288 -3.095111 24 6 0 -0.914267 -0.731087 -1.523592 25 6 0 -1.380464 -1.626126 -0.351994 26 6 0 -2.531126 -2.528407 -0.840953 27 6 0 -3.442465 -1.810549 -1.841724 28 1 0 -2.628009 -2.375099 -3.759182 29 1 0 -1.751914 -0.987762 0.453461 30 1 0 -2.074866 -3.358008 -1.406782 31 1 0 -4.276181 -2.464281 -2.120471 32 1 0 -1.444463 0.222318 -1.489013 33 8 0 -1.194328 -1.353388 -2.786768 34 8 0 0.458981 -0.531729 -1.461109 35 8 0 -0.366035 -2.415818 0.245010 36 1 0 0.190033 -2.801270 -0.452204 37 8 0 -3.296573 -3.042481 0.233485 38 1 0 -2.664394 -3.374410 0.895016 39 6 0 -3.095853 -0.288265 -3.866750 40 8 0 -3.951321 -0.661430 -4.813592 41 8 0 -2.773505 0.865124 -3.637299 42 6 0 1.353004 1.686872 -1.061505 43 6 0 3.246643 0.167834 -0.677445 44 6 0 3.486410 0.285026 -2.182235 45 6 0 2.170506 0.261598 -2.997125 46 6 0 0.954765 0.655838 -2.134138 47 1 0 1.689177 2.590248 -1.588267 48 1 0 4.103214 -0.566839 -2.498298 49 1 0 2.297692 1.032372 -3.764512 50 1 0 0.164666 1.064216 -2.767944 51 1 0 2.810161 -0.800079 -0.411258 52 8 0 2.373896 1.222133 -0.202057 53 8 0 4.473230 0.347766 -0.042205 54 8 0 4.109298 1.528853 -2.468128 55 1 0 4.869431 1.608797 -1.867042 56 8 0 1.939839 -0.954182 -3.670058 57 1 0 1.417216 -1.517037 -3.075260 58 6 0 0.080958 2.098538 -0.303265 59 8 0 -0.210161 1.749874 0.935682 60 8 0 -0.749044 2.753258 -0.932341 61 6 0 0.545729 0.862800 1.822825 62 1 0 1.479268 1.332031 2.128621 63 1 0 -0.129711 0.721180 2.664756 64 1 0 0.727351 -0.090530 1.327176 65 6 0 5.811767 -1.143185 1.312319 66 6 0 7.335183 0.577270 1.911267 67 6 0 6.232052 1.649089 1.962419 68 6 0 4.864261 0.996007 2.257000 69 6 0 4.621377 -0.179980 1.294183 70 1 0 5.872219 -1.587242 2.319008 71 1 0 6.182874 2.127315 0.978920 72 1 0 4.883304 0.601545 3.279641 73 1 0 3.709061 -0.714882 1.575274 74 1 0 8.267844 1.005245 1.530129 75 8 0 7.028380 -0.472351 1.009409 76 8 0 7.492764 0.112411 3.238477 77 1 0 8.311048 -0.407234 3.288042 78 8 0 6.571023 2.663412 2.881028 79 1 0 6.816226 2.215342 3.708783 80 8 0 3.798417 1.924413 2.216131 81 1 0 3.587279 2.082736 1.277889 82 6 0 5.611558 -2.298050 0.330893 83 8 0 6.763702 -2.869273 -0.019304 84 8 0 4.514377 -2.676870 -0.033543 85 6 0 6.658809 -3.997726 -0.911271 86 1 0 6.068030 -4.793049 -0.450325 87 1 0 6.188475 -3.695865 -1.850182 88 1 0 7.683435 -4.325746 -1.081954 89 6 0 -4.522906 0.385879 -5.632446 90 1 0 -3.727605 0.956849 -6.115518 91 1 0 -5.135092 -0.129372 -6.370583 92 1 0 -5.136649 1.050209 -5.018993 93 19 0 -3.269649 2.318655 -1.401825 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0855838 0.0296284 0.0263897 Leave Link 202 at Thu Oct 23 05:54:44 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9045.8769773530 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 05:54:44 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= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 751 768 782 782 791 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 05:54:47 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 05:54:47 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= -0.000523 -0.000223 -0.001111 Rot= 1.000000 -0.000015 0.000054 -0.000049 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.86181762503 Leave Link 401 at Thu Oct 23 05:55:06 2014, MaxMem= 1048576000 cpu: 150.9 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07349698766 DIIS: error= 1.94D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07349698766 IErMin= 1 ErrMin= 1.94D-04 ErrMax= 1.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-05 BMatP= 8.83D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.94D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.879 Goal= None Shift= 0.000 RMSDP=1.81D-05 MaxDP=1.48D-03 OVMax= 1.52D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.81D-05 CP: 1.00D+00 E= -3496.07365587030 Delta-E= -0.000158882638 Rises=F Damp=F DIIS: error= 2.56D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07365587030 IErMin= 2 ErrMin= 2.56D-05 ErrMax= 2.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-06 BMatP= 8.83D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.533D-01 0.105D+01 Coeff: -0.533D-01 0.105D+01 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=3.72D-06 MaxDP=3.75D-04 DE=-1.59D-04 OVMax= 5.53D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.53D-06 CP: 1.00D+00 1.07D+00 E= -3496.07365488838 Delta-E= 0.000000981914 Rises=F Damp=F DIIS: error= 5.79D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07365587030 IErMin= 2 ErrMin= 2.56D-05 ErrMax= 5.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-06 BMatP= 1.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.489D-01 0.679D+00 0.370D+00 Coeff: -0.489D-01 0.679D+00 0.370D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=2.26D-06 MaxDP=3.18D-04 DE= 9.82D-07 OVMax= 4.42D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.10D-06 CP: 1.00D+00 1.08D+00 4.46D-01 E= -3496.07365816693 Delta-E= -0.000003278545 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07365816693 IErMin= 4 ErrMin= 1.31D-05 ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-07 BMatP= 1.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-01 0.206D+00 0.197D+00 0.614D+00 Coeff: -0.171D-01 0.206D+00 0.197D+00 0.614D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=5.39D-07 MaxDP=6.51D-05 DE=-3.28D-06 OVMax= 1.06D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.95D-07 CP: 1.00D+00 1.08D+00 4.76D-01 6.88D-01 E= -3496.07365829042 Delta-E= -0.000000123493 Rises=F Damp=F DIIS: error= 3.42D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07365829042 IErMin= 5 ErrMin= 3.42D-06 ErrMax= 3.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-08 BMatP= 1.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.619D-02 0.689D-01 0.875D-01 0.365D+00 0.485D+00 Coeff: -0.619D-02 0.689D-01 0.875D-01 0.365D+00 0.485D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=2.08D-07 MaxDP=1.64D-05 DE=-1.23D-07 OVMax= 2.68D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.25D-07 CP: 1.00D+00 1.08D+00 4.88D-01 7.54D-01 6.35D-01 E= -3496.07365831159 Delta-E= -0.000000021169 Rises=F Damp=F DIIS: error= 9.66D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07365831159 IErMin= 6 ErrMin= 9.66D-07 ErrMax= 9.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-09 BMatP= 2.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.727D-03 0.506D-02 0.179D-01 0.107D+00 0.255D+00 0.615D+00 Coeff: -0.727D-03 0.506D-02 0.179D-01 0.107D+00 0.255D+00 0.615D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=6.64D-08 MaxDP=8.13D-06 DE=-2.12D-08 OVMax= 1.41D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.59D-08 CP: 1.00D+00 1.08D+00 4.90D-01 7.62D-01 6.84D-01 CP: 6.66D-01 E= -3496.07365831245 Delta-E= -0.000000000855 Rises=F Damp=F DIIS: error= 5.48D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07365831245 IErMin= 7 ErrMin= 5.48D-07 ErrMax= 5.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-10 BMatP= 2.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-03-0.517D-02 0.121D-02 0.272D-01 0.111D+00 0.410D+00 Coeff-Com: 0.456D+00 Coeff: 0.247D-03-0.517D-02 0.121D-02 0.272D-01 0.111D+00 0.410D+00 Coeff: 0.456D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=2.95D-08 MaxDP=4.00D-06 DE=-8.55D-10 OVMax= 7.00D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.49D-08 CP: 1.00D+00 1.09D+00 4.91D-01 7.66D-01 6.91D-01 CP: 7.39D-01 4.96D-01 E= -3496.07365831295 Delta-E= -0.000000000506 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07365831295 IErMin= 8 ErrMin= 1.40D-07 ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-11 BMatP= 6.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-03-0.385D-02-0.156D-02 0.282D-02 0.331D-01 0.162D+00 Coeff-Com: 0.260D+00 0.547D+00 Coeff: 0.242D-03-0.385D-02-0.156D-02 0.282D-02 0.331D-01 0.162D+00 Coeff: 0.260D+00 0.547D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=8.87D-09 MaxDP=8.54D-07 DE=-5.06D-10 OVMax= 1.40D-06 SCF Done: E(RB3LYP) = -3496.07365831 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0075 KE= 3.470116902721D+03 PE=-2.626368846768D+04 EE= 1.025162092929D+04 Leave Link 502 at Thu Oct 23 05:58:42 2014, MaxMem= 1048576000 cpu: 1712.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 05:58:42 2014, MaxMem= 1048576000 cpu: 5.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 05:58:42 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 06:00:03 2014, MaxMem= 1048576000 cpu: 641.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.55876014D+00 1.49462279D-01-1.41309867D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070390 0.000110398 -0.000207982 2 6 0.000106610 0.000084253 0.000166880 3 6 0.000059190 -0.000025814 -0.000131228 4 6 -0.000039818 0.000011852 0.000097909 5 6 0.000009042 -0.000095162 0.000064883 6 1 -0.000009682 0.000026011 -0.000018626 7 1 -0.000035741 -0.000056594 0.000008135 8 1 0.000063998 0.000120737 0.000052399 9 1 -0.000034163 -0.000068871 -0.000043608 10 8 -0.000102283 -0.000083631 -0.000013138 11 8 -0.000060848 0.000141077 0.000034435 12 8 -0.000086112 0.000025202 0.000013647 13 1 0.000041002 -0.000044751 0.000010412 14 8 0.000082933 0.000032772 -0.000041532 15 1 -0.000035031 0.000026162 -0.000014637 16 6 -0.000065126 0.000080252 0.000192886 17 8 0.000031891 -0.000042217 -0.000046659 18 8 -0.000109723 0.000013977 0.000045366 19 6 0.000110725 -0.000155296 -0.000014929 20 1 0.000013397 0.000005620 -0.000035244 21 1 -0.000032167 0.000010499 -0.000026021 22 1 -0.000012056 -0.000025986 -0.000029462 23 6 0.000180753 0.000091740 -0.000179581 24 6 0.000026127 -0.000142964 0.000042023 25 6 0.000007559 0.000064495 0.000060418 26 6 0.000082005 -0.000074937 0.000140735 27 6 0.000057515 -0.000089998 -0.000129634 28 1 0.000002637 -0.000035876 0.000002807 29 1 0.000043128 -0.000023346 -0.000005682 30 1 -0.000002509 -0.000017964 -0.000027355 31 1 -0.000023278 0.000055039 -0.000011527 32 1 -0.000004497 0.000031168 0.000025490 33 8 -0.000046364 -0.000087009 0.000108290 34 8 -0.000127783 0.000006753 -0.000054533 35 8 0.000036462 -0.000119165 -0.000030777 36 1 -0.000022263 0.000069338 0.000045687 37 8 0.000083572 0.000014536 -0.000082336 38 1 -0.000075954 0.000072915 -0.000031275 39 6 -0.000340320 -0.000097386 0.000236658 40 8 0.000150865 0.000036344 0.000014827 41 8 0.000100707 0.000000554 -0.000152701 42 6 -0.000180837 -0.000123977 -0.000075243 43 6 -0.000279311 0.000129599 0.000061268 44 6 0.000049505 -0.000000241 0.000055364 45 6 0.000001139 -0.000002939 -0.000014235 46 6 0.000115977 0.000030878 -0.000300190 47 1 0.000068554 0.000071056 0.000050519 48 1 0.000013686 0.000049293 -0.000043469 49 1 -0.000036985 -0.000019740 -0.000050624 50 1 0.000004171 -0.000012158 0.000039323 51 1 0.000015240 -0.000019451 -0.000012555 52 8 0.000172974 -0.000147753 -0.000173135 53 8 0.000077074 -0.000102033 0.000029591 54 8 0.000070736 0.000001277 -0.000009219 55 1 -0.000052397 -0.000011303 -0.000037292 56 8 -0.000081497 0.000023884 0.000095955 57 1 0.000045035 -0.000021812 -0.000029841 58 6 -0.000043488 0.000193055 0.000374958 59 8 0.000097434 0.000059983 -0.000007283 60 8 -0.000094222 -0.000128788 0.000117753 61 6 0.000128134 -0.000094054 -0.000179005 62 1 -0.000034794 0.000102836 -0.000014720 63 1 0.000024723 -0.000054560 0.000017938 64 1 -0.000068088 0.000056573 0.000096530 65 6 -0.000066314 -0.000009511 0.000004237 66 6 -0.000028492 -0.000002725 0.000047878 67 6 0.000045561 0.000045536 0.000052021 68 6 0.000107761 -0.000011307 0.000021543 69 6 -0.000103592 0.000135511 -0.000054265 70 1 0.000016947 0.000000196 -0.000002101 71 1 0.000050369 0.000040890 -0.000011436 72 1 -0.000012767 0.000092790 0.000025620 73 1 -0.000009926 -0.000029396 0.000007432 74 1 0.000036134 -0.000020128 -0.000039169 75 8 0.000071556 0.000051094 0.000049545 76 8 0.000023350 -0.000048798 -0.000096748 77 1 -0.000033420 0.000036113 0.000003922 78 8 -0.000061803 -0.000087955 -0.000044592 79 1 0.000001087 0.000032010 -0.000032558 80 8 -0.000066325 -0.000075526 0.000102684 81 1 0.000031013 0.000041137 0.000035413 82 6 0.000022989 0.000031461 0.000114311 83 8 -0.000010985 -0.000010622 -0.000027528 84 8 -0.000005346 -0.000061121 -0.000053283 85 6 -0.000015637 -0.000031229 -0.000037937 86 1 0.000006643 0.000005607 0.000006060 87 1 0.000006949 0.000008309 0.000004227 88 1 0.000009100 0.000018787 0.000011828 89 6 -0.000005535 0.000049411 -0.000017956 90 1 -0.000001527 -0.000009417 -0.000011421 91 1 0.000003720 -0.000018026 0.000004844 92 1 -0.000013987 -0.000025400 0.000007343 93 19 0.000035708 0.000027953 -0.000097724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374958 RMS 0.000080044 Leave Link 716 at Thu Oct 23 06:00:03 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000503216 RMS 0.000089352 Search for a local minimum. Step number 34 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .89352D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 23 24 22 25 26 27 28 29 30 31 32 33 34 DE= -8.55D-06 DEPred=-9.20D-06 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 3.70D-02 DXNew= 5.8013D-01 1.1095D-01 Trust test= 9.29D-01 RLast= 3.70D-02 DXMaxT set to 3.45D-01 ITU= 1 1 1 0 1 0 1 0 1 0 -1 -1 1 1 1 0 1 0 -1 1 ITU= 0 -1 0 -1 1 1 0 -1 0 0 0 -1 1 0 Eigenvalues --- 0.00216 0.00301 0.00323 0.00370 0.00431 Eigenvalues --- 0.00492 0.00503 0.00580 0.00663 0.00730 Eigenvalues --- 0.00774 0.00897 0.00951 0.01060 0.01198 Eigenvalues --- 0.01219 0.01343 0.01431 0.01472 0.01497 Eigenvalues --- 0.01503 0.01508 0.01517 0.01554 0.01634 Eigenvalues --- 0.01664 0.01683 0.01701 0.01705 0.01718 Eigenvalues --- 0.01747 0.01875 0.01881 0.02017 0.02200 Eigenvalues --- 0.02261 0.02282 0.02314 0.02565 0.02795 Eigenvalues --- 0.02860 0.03107 0.03161 0.03281 0.03353 Eigenvalues --- 0.03424 0.03721 0.04011 0.04162 0.04238 Eigenvalues --- 0.04288 0.04343 0.04425 0.04540 0.04563 Eigenvalues --- 0.04626 0.04723 0.04793 0.04863 0.04873 Eigenvalues --- 0.04954 0.05009 0.05122 0.05168 0.05193 Eigenvalues --- 0.05268 0.05322 0.05412 0.05506 0.05629 Eigenvalues --- 0.05712 0.05771 0.05836 0.05902 0.06108 Eigenvalues --- 0.06247 0.06343 0.06429 0.06567 0.06695 Eigenvalues --- 0.06829 0.06889 0.06957 0.07058 0.07087 Eigenvalues --- 0.07143 0.07191 0.07286 0.07446 0.07576 Eigenvalues --- 0.07768 0.07876 0.08178 0.08284 0.08584 Eigenvalues --- 0.08838 0.09199 0.09606 0.09744 0.10178 Eigenvalues --- 0.10313 0.10337 0.10377 0.10514 0.10609 Eigenvalues --- 0.10780 0.10802 0.10815 0.11088 0.11387 Eigenvalues --- 0.11672 0.11782 0.11969 0.12445 0.13639 Eigenvalues --- 0.14487 0.14712 0.15238 0.15414 0.15792 Eigenvalues --- 0.15837 0.15940 0.15988 0.15993 0.15997 Eigenvalues --- 0.16000 0.16000 0.16003 0.16003 0.16007 Eigenvalues --- 0.16012 0.16014 0.16034 0.16043 0.16062 Eigenvalues --- 0.16103 0.16112 0.16177 0.16260 0.16485 Eigenvalues --- 0.16786 0.16971 0.17459 0.17859 0.18219 Eigenvalues --- 0.18440 0.18632 0.18911 0.19313 0.19423 Eigenvalues --- 0.19600 0.20073 0.20172 0.20287 0.20626 Eigenvalues --- 0.21066 0.21725 0.22016 0.23098 0.23286 Eigenvalues --- 0.23598 0.24230 0.24369 0.24723 0.24837 Eigenvalues --- 0.24966 0.24992 0.25022 0.25095 0.25151 Eigenvalues --- 0.25297 0.25359 0.25586 0.25976 0.26015 Eigenvalues --- 0.26261 0.26349 0.26596 0.26669 0.26922 Eigenvalues --- 0.26985 0.27177 0.27779 0.28034 0.28533 Eigenvalues --- 0.29123 0.29413 0.29845 0.30750 0.30945 Eigenvalues --- 0.31230 0.31313 0.31460 0.31553 0.31593 Eigenvalues --- 0.31621 0.31687 0.31731 0.31754 0.31849 Eigenvalues --- 0.31901 0.31911 0.31929 0.31980 0.32011 Eigenvalues --- 0.32078 0.32117 0.32271 0.33167 0.33744 Eigenvalues --- 0.33787 0.34034 0.34068 0.34158 0.34178 Eigenvalues --- 0.34224 0.34227 0.34232 0.34259 0.34445 Eigenvalues --- 0.34460 0.34609 0.36687 0.37721 0.39810 Eigenvalues --- 0.39910 0.40249 0.40952 0.41038 0.41253 Eigenvalues --- 0.41576 0.41712 0.41971 0.42780 0.43255 Eigenvalues --- 0.43328 0.43383 0.43576 0.43775 0.44049 Eigenvalues --- 0.44165 0.45107 0.45589 0.45800 0.45869 Eigenvalues --- 0.45934 0.46017 0.46541 0.47214 0.47554 Eigenvalues --- 0.49953 0.52272 0.53095 0.54450 0.54587 Eigenvalues --- 0.56144 0.56674 0.57664 0.57711 0.57773 Eigenvalues --- 0.57900 0.58010 0.58142 0.58200 0.60905 Eigenvalues --- 0.66635 0.80245 0.96205 0.96733 0.98631 Eigenvalues --- 1.02486 1.99624 3.46709 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-5.54370322D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.76D-05 SmlDif= 1.00D-05 RMS Error= 0.1636260476D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.07241 0.12950 -0.23218 -0.00937 0.03963 Iteration 1 RMS(Cart)= 0.00769233 RMS(Int)= 0.00001113 Iteration 2 RMS(Cart)= 0.00002670 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 ITry= 1 IFail=0 DXMaxC= 3.12D-02 DCOld= 1.00D+10 DXMaxT= 3.45D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53936 -0.00008 -0.00004 -0.00010 -0.00014 2.53922 R2 2.58969 0.00000 0.00005 0.00006 0.00010 2.58979 R3 2.85561 0.00001 -0.00012 -0.00016 -0.00028 2.85533 R4 2.87796 0.00006 -0.00004 0.00043 0.00039 2.87835 R5 2.06572 0.00005 0.00002 0.00007 0.00010 2.06582 R6 2.72150 -0.00013 0.00012 0.00016 0.00028 2.72177 R7 2.64121 0.00008 -0.00002 0.00014 0.00012 2.64133 R8 2.92638 0.00008 0.00001 0.00022 0.00023 2.92661 R9 2.07175 0.00000 0.00001 0.00003 0.00004 2.07179 R10 2.70873 -0.00003 -0.00001 -0.00007 -0.00008 2.70866 R11 2.84517 0.00000 0.00000 0.00004 0.00005 2.84522 R12 2.07683 -0.00001 0.00002 0.00008 0.00010 2.07693 R13 2.69146 -0.00008 -0.00002 -0.00023 -0.00026 2.69120 R14 2.04855 0.00004 0.00001 0.00011 0.00013 2.04867 R15 2.73872 0.00020 -0.00009 0.00020 0.00011 2.73884 R16 1.83334 -0.00006 0.00001 -0.00006 -0.00005 1.83329 R17 1.83352 -0.00005 0.00000 -0.00009 -0.00009 1.83343 R18 2.53450 -0.00026 0.00007 0.00000 0.00007 2.53457 R19 2.28732 -0.00010 -0.00006 -0.00010 -0.00015 2.28717 R20 2.71960 -0.00018 0.00006 -0.00011 -0.00005 2.71955 R21 2.06160 -0.00001 -0.00001 0.00002 0.00001 2.06161 R22 2.06432 0.00003 -0.00002 0.00005 0.00003 2.06435 R23 2.06614 0.00000 0.00000 0.00000 0.00000 2.06614 R24 2.93825 -0.00007 -0.00007 0.00000 -0.00007 2.93818 R25 2.06459 0.00003 -0.00002 0.00007 0.00005 2.06465 R26 2.68603 -0.00014 0.00000 0.00007 0.00007 2.68610 R27 2.90282 -0.00005 -0.00002 0.00008 0.00006 2.90287 R28 2.92210 0.00003 -0.00014 -0.00022 -0.00036 2.92174 R29 2.06256 0.00003 -0.00001 0.00002 0.00001 2.06257 R30 2.71313 -0.00003 0.00013 0.00017 0.00030 2.71343 R31 2.62492 -0.00005 -0.00005 0.00036 0.00031 2.62523 R32 2.91362 0.00013 0.00003 0.00043 0.00046 2.91408 R33 2.06512 -0.00003 0.00000 0.00000 -0.00001 2.06511 R34 2.67855 0.00004 0.00005 0.00015 0.00020 2.67875 R35 2.89529 0.00017 0.00002 0.00045 0.00047 2.89577 R36 2.08434 0.00003 0.00000 0.00005 0.00005 2.08439 R37 2.67555 -0.00012 -0.00001 -0.00003 -0.00005 2.67550 R38 2.07022 -0.00001 0.00000 0.00005 0.00005 2.07027 R39 2.74439 0.00011 -0.00009 0.00031 0.00023 2.74462 R40 1.83595 -0.00007 0.00001 -0.00009 -0.00009 1.83586 R41 1.83940 -0.00010 0.00000 -0.00014 -0.00015 1.83926 R42 2.51240 -0.00010 0.00002 -0.00003 -0.00001 2.51240 R43 2.30427 0.00000 -0.00003 -0.00003 -0.00006 2.30422 R44 2.73462 0.00002 -0.00001 -0.00006 -0.00007 2.73455 R45 2.91053 0.00026 -0.00001 0.00053 0.00052 2.91105 R46 2.07576 0.00006 0.00000 0.00016 0.00016 2.07592 R47 2.67037 0.00003 -0.00006 -0.00010 -0.00016 2.67021 R48 2.90459 0.00016 0.00005 0.00006 0.00011 2.90470 R49 2.88802 0.00006 -0.00005 0.00003 -0.00002 2.88800 R50 2.06856 0.00001 -0.00005 0.00003 -0.00002 2.06854 R51 2.73797 -0.00021 0.00009 -0.00027 -0.00019 2.73778 R52 2.63237 0.00013 0.00011 0.00028 0.00039 2.63277 R53 2.92523 0.00000 0.00002 0.00006 0.00007 2.92530 R54 2.07528 -0.00002 -0.00001 0.00002 0.00002 2.07529 R55 2.68370 0.00001 0.00005 0.00003 0.00008 2.68378 R56 2.91422 -0.00005 0.00010 0.00026 0.00036 2.91458 R57 2.06936 0.00002 -0.00001 0.00005 0.00003 2.06939 R58 2.66188 -0.00003 -0.00002 -0.00009 -0.00012 2.66176 R59 2.06382 -0.00003 -0.00002 -0.00005 -0.00006 2.06375 R60 2.72959 0.00005 -0.00003 -0.00001 -0.00003 2.72956 R61 1.83751 -0.00006 0.00002 -0.00007 -0.00005 1.83745 R62 1.83578 -0.00003 -0.00003 -0.00009 -0.00012 1.83567 R63 2.49366 -0.00013 -0.00017 -0.00036 -0.00053 2.49313 R64 2.32467 -0.00015 0.00003 -0.00001 0.00003 2.32470 R65 6.67634 0.00012 0.00103 0.00461 0.00563 6.68197 R66 2.76785 -0.00003 -0.00004 -0.00028 -0.00032 2.76752 R67 4.91429 -0.00013 -0.00060 -0.00343 -0.00402 4.91027 R68 2.05727 0.00001 -0.00006 -0.00004 -0.00011 2.05716 R69 2.05722 0.00001 -0.00005 0.00005 0.00000 2.05722 R70 2.05927 -0.00010 0.00020 -0.00002 0.00018 2.05945 R71 2.89389 0.00005 -0.00010 -0.00001 -0.00012 2.89377 R72 2.08236 0.00000 0.00000 0.00004 0.00003 2.08239 R73 2.68708 0.00005 0.00001 0.00019 0.00020 2.68728 R74 2.88887 0.00003 -0.00001 -0.00001 -0.00002 2.88885 R75 2.90816 0.00000 -0.00010 -0.00002 -0.00012 2.90804 R76 2.06861 0.00004 -0.00001 0.00011 0.00010 2.06871 R77 2.67860 -0.00009 0.00008 0.00005 0.00013 2.67873 R78 2.67409 -0.00008 0.00001 -0.00011 -0.00010 2.67399 R79 2.91786 0.00007 0.00001 0.00010 0.00012 2.91798 R80 2.06870 0.00002 -0.00001 0.00007 0.00007 2.06877 R81 2.66418 -0.00011 0.00006 -0.00008 -0.00002 2.66415 R82 2.90855 0.00016 0.00007 0.00030 0.00037 2.90892 R83 2.07161 -0.00001 -0.00003 0.00000 -0.00003 2.07158 R84 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D162 -1.71764 -0.00006 -0.00047 0.00108 0.00062 -1.71703 D163 0.31592 -0.00002 -0.00046 0.00135 0.00089 0.31681 D164 2.35215 -0.00001 -0.00061 0.00095 0.00034 2.35250 D165 0.87690 0.00001 -0.00040 -0.00034 -0.00074 0.87616 D166 3.00357 0.00001 -0.00030 -0.00043 -0.00073 3.00284 D167 -1.21820 -0.00002 -0.00025 -0.00056 -0.00081 -1.21901 D168 -1.50242 -0.00007 0.00057 -0.00200 -0.00143 -1.50385 D169 0.57173 0.00001 0.00040 -0.00173 -0.00133 0.57040 D170 2.69756 0.00006 0.00039 -0.00190 -0.00152 2.69605 D171 2.77534 -0.00011 0.00055 -0.00243 -0.00187 2.77347 D172 -1.43370 -0.00004 0.00039 -0.00216 -0.00177 -1.43547 D173 0.69214 0.00002 0.00037 -0.00233 -0.00196 0.69018 D174 0.73702 -0.00008 0.00069 -0.00192 -0.00122 0.73580 D175 2.81116 -0.00001 0.00053 -0.00165 -0.00112 2.81004 D176 -1.34619 0.00005 0.00051 -0.00182 -0.00131 -1.34749 D177 1.59872 -0.00002 -0.00074 -0.00112 -0.00186 1.59686 D178 -0.62183 -0.00004 -0.00084 -0.00135 -0.00219 -0.62402 D179 -2.66786 -0.00001 -0.00079 -0.00112 -0.00191 -2.66977 D180 2.15083 -0.00007 -0.00056 -0.00108 -0.00164 2.14919 D181 -2.03499 -0.00013 -0.00064 -0.00193 -0.00257 -2.03756 D182 0.06081 -0.00003 -0.00093 -0.00156 -0.00249 0.05832 D183 -0.06111 0.00010 -0.00021 -0.00196 -0.00217 -0.06328 D184 3.01941 0.00010 0.00017 -0.00141 -0.00125 3.01816 D185 2.55721 -0.00001 0.00007 -0.00106 -0.00097 2.55624 D186 1.21736 0.00002 -0.00019 -0.00037 -0.00057 1.21679 D187 -2.97794 -0.00001 -0.00013 -0.00026 -0.00040 -2.97833 D188 -0.93235 -0.00002 -0.00037 -0.00064 -0.00102 -0.93337 D189 -3.07820 0.00002 -0.00052 -0.00162 -0.00214 -3.08034 D190 1.13060 -0.00002 -0.00020 -0.00128 -0.00147 1.12913 D191 -0.99270 -0.00001 -0.00017 -0.00105 -0.00122 -0.99392 D192 1.10119 0.00001 -0.00041 -0.00152 -0.00193 1.09926 D193 -0.97319 -0.00003 -0.00009 -0.00117 -0.00126 -0.97445 D194 -3.09650 -0.00002 -0.00006 -0.00094 -0.00100 -3.09750 D195 -1.03695 0.00002 -0.00032 -0.00137 -0.00169 -1.03864 D196 -3.11134 -0.00002 0.00001 -0.00102 -0.00102 -3.11236 D197 1.04854 -0.00001 0.00003 -0.00079 -0.00076 1.04778 D198 1.03465 0.00002 0.00026 0.00047 0.00073 1.03537 D199 -1.04990 0.00001 0.00035 0.00056 0.00091 -1.04899 D200 -3.08964 0.00007 0.00039 0.00083 0.00122 -3.08843 D201 2.76148 -0.00002 0.00092 0.00043 0.00136 2.76284 D202 -0.43200 0.00000 0.00090 0.00233 0.00323 -0.42877 D203 -1.46924 0.00000 0.00107 0.00075 0.00182 -1.46743 D204 1.62046 0.00002 0.00104 0.00265 0.00369 1.62415 D205 0.60254 -0.00004 0.00097 0.00054 0.00151 0.60405 D206 -2.59094 -0.00002 0.00094 0.00244 0.00338 -2.58756 D207 2.96630 0.00001 -0.00018 -0.00049 -0.00067 2.96563 D208 0.90230 -0.00003 -0.00012 -0.00080 -0.00092 0.90138 D209 -1.12042 -0.00001 -0.00019 -0.00069 -0.00088 -1.12130 D210 0.93340 0.00000 -0.00014 -0.00044 -0.00057 0.93283 D211 -1.13059 -0.00004 -0.00008 -0.00074 -0.00083 -1.13142 D212 3.12987 -0.00002 -0.00015 -0.00063 -0.00078 3.12909 D213 -1.21318 0.00003 -0.00029 -0.00013 -0.00042 -1.21360 D214 3.00601 0.00000 -0.00023 -0.00044 -0.00067 3.00534 D215 0.98329 0.00002 -0.00030 -0.00033 -0.00063 0.98266 D216 -1.01922 0.00001 -0.00010 0.00050 0.00040 -1.01882 D217 -3.11256 -0.00001 -0.00009 0.00027 0.00018 -3.11238 D218 1.06664 0.00002 -0.00002 0.00042 0.00040 1.06704 D219 -2.91342 0.00000 -0.00034 -0.00058 -0.00092 -2.91434 D220 -0.81673 0.00004 -0.00035 -0.00009 -0.00044 -0.81717 D221 1.22036 -0.00002 -0.00034 -0.00046 -0.00080 1.21957 D222 -0.88335 0.00000 0.00019 -0.00073 -0.00053 -0.88388 D223 1.17748 0.00003 0.00038 -0.00046 -0.00008 1.17740 D224 -3.06427 -0.00004 0.00049 -0.00108 -0.00059 -3.06486 D225 1.17432 0.00000 0.00011 -0.00060 -0.00048 1.17384 D226 -3.04804 0.00004 0.00030 -0.00033 -0.00003 -3.04807 D227 -1.00660 -0.00004 0.00041 -0.00095 -0.00054 -1.00714 D228 -3.05366 -0.00002 0.00013 -0.00074 -0.00061 -3.05427 D229 -0.99284 0.00001 0.00032 -0.00047 -0.00016 -0.99300 D230 1.04860 -0.00006 0.00043 -0.00110 -0.00067 1.04793 D231 -0.87939 0.00000 0.00050 0.00143 0.00193 -0.87746 D232 1.28880 0.00001 0.00059 0.00129 0.00189 1.29069 D233 -2.91818 0.00001 0.00054 0.00143 0.00197 -2.91621 D234 -1.16872 0.00008 -0.00022 0.00176 0.00154 -1.16718 D235 0.90868 0.00001 -0.00012 0.00139 0.00127 0.90995 D236 3.02772 -0.00002 -0.00003 0.00122 0.00119 3.02891 D237 3.05143 0.00007 -0.00043 0.00166 0.00123 3.05266 D238 -1.15436 0.00000 -0.00034 0.00130 0.00096 -1.15341 D239 0.96468 -0.00003 -0.00024 0.00112 0.00088 0.96555 D240 1.02443 0.00011 -0.00048 0.00222 0.00174 1.02617 D241 3.10182 0.00005 -0.00038 0.00185 0.00147 3.10329 D242 -1.06232 0.00001 -0.00029 0.00168 0.00139 -1.06094 D243 1.37096 -0.00002 0.00028 0.00024 0.00052 1.37148 D244 -0.79764 -0.00003 0.00045 0.00000 0.00045 -0.79719 D245 -2.84699 -0.00004 0.00042 -0.00001 0.00041 -2.84658 D246 3.10783 0.00002 0.00018 0.00127 0.00144 3.10927 D247 0.01904 0.00000 0.00020 -0.00069 -0.00049 0.01854 D248 -1.05333 -0.00001 0.00002 -0.00007 -0.00005 -1.05338 D249 1.05651 0.00001 0.00000 0.00009 0.00009 1.05660 D250 3.14152 0.00000 0.00001 0.00000 0.00001 3.14152 Item Value Threshold Converged? Maximum Force 0.000503 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.031189 0.001800 NO RMS Displacement 0.007686 0.001200 NO Predicted change in Energy=-6.906364D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:00:03 2014, MaxMem= 1048576000 cpu: 3.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.525539 0.466913 1.930078 2 6 0 -4.745085 -0.517500 -0.214929 3 6 0 -6.087047 0.183499 -0.381508 4 6 0 -6.813148 0.142366 0.985802 5 6 0 -5.856199 0.427676 2.112632 6 1 0 -6.692321 -0.360495 -1.116137 7 1 0 -7.600500 0.909054 0.971574 8 1 0 -6.271229 0.570975 3.103850 9 1 0 -4.900635 -1.520726 0.190526 10 8 0 -3.936763 0.227126 0.715992 11 8 0 -3.993492 -0.547552 -1.393003 12 8 0 -5.837717 1.527597 -0.812502 13 1 0 -6.693621 1.943242 -1.001790 14 8 0 -7.487739 -1.102349 1.139865 15 1 0 -6.936327 -1.692943 1.676943 16 6 0 -3.473672 0.609802 3.005349 17 8 0 -3.688907 1.409857 4.060100 18 8 0 -2.458733 -0.045829 2.935228 19 6 0 -4.608660 2.516668 4.070219 20 1 0 -4.118459 3.300757 4.649093 21 1 0 -4.822579 2.876686 3.061270 22 1 0 -5.537780 2.227725 4.568893 23 6 0 -2.573078 -1.510714 -3.094525 24 6 0 -0.917275 -0.734814 -1.518006 25 6 0 -1.383856 -1.633264 -0.349430 26 6 0 -2.536252 -2.532061 -0.841477 27 6 0 -3.445119 -1.811448 -1.842901 28 1 0 -2.626634 -2.376825 -3.758364 29 1 0 -1.753731 -0.997385 0.458706 30 1 0 -2.080848 -3.361841 -1.407782 31 1 0 -4.279313 -2.463678 -2.123834 32 1 0 -1.449013 0.217670 -1.481548 33 8 0 -1.195003 -1.354944 -2.782945 34 8 0 0.455730 -0.533148 -1.453986 35 8 0 -0.370040 -2.426764 0.243808 36 1 0 0.185593 -2.809347 -0.455267 37 8 0 -3.304837 -3.046013 0.230743 38 1 0 -2.675008 -3.386058 0.890276 39 6 0 -3.094327 -0.290091 -3.867887 40 8 0 -3.947329 -0.664060 -4.816629 41 8 0 -2.773776 0.863660 -3.637905 42 6 0 1.349492 1.685112 -1.051530 43 6 0 3.245820 0.167800 -0.672666 44 6 0 3.483380 0.287433 -2.177606 45 6 0 2.166297 0.263039 -2.990633 46 6 0 0.951039 0.655453 -2.125799 47 1 0 1.683936 2.590234 -1.576570 48 1 0 4.101222 -0.562927 -2.495719 49 1 0 2.291380 1.034155 -3.758048 50 1 0 0.160538 1.064638 -2.758523 51 1 0 2.811561 -0.801291 -0.407183 52 8 0 2.372057 1.219859 -0.194490 53 8 0 4.473073 0.349784 -0.038839 54 8 0 4.104046 1.532518 -2.463073 55 1 0 4.864526 1.613212 -1.862574 56 8 0 1.936198 -0.952428 -3.664194 57 1 0 1.416627 -1.517147 -3.068590 58 6 0 0.078104 2.093034 -0.290055 59 8 0 -0.209688 1.741807 0.948648 60 8 0 -0.754240 2.747965 -0.915836 61 6 0 0.547907 0.853036 1.832347 62 1 0 1.482392 1.321412 2.136355 63 1 0 -0.125289 0.710123 2.675854 64 1 0 0.727281 -0.099816 1.334754 65 6 0 5.818192 -1.141982 1.308616 66 6 0 7.341175 0.580702 1.903406 67 6 0 6.236053 1.650044 1.961118 68 6 0 4.870849 0.993513 2.260319 69 6 0 4.626065 -0.180941 1.295804 70 1 0 5.883478 -1.586539 2.314803 71 1 0 6.181951 2.130047 0.978704 72 1 0 4.894962 0.597177 3.282113 73 1 0 3.715401 -0.717642 1.578991 74 1 0 8.271328 1.010863 1.518470 75 8 0 7.032307 -0.468335 1.001465 76 8 0 7.505874 0.114125 3.229092 77 1 0 8.325054 -0.404512 3.273822 78 8 0 6.576363 2.663453 2.880221 79 1 0 6.827578 2.214404 3.705622 80 8 0 3.802814 1.919640 2.226417 81 1 0 3.586791 2.079290 1.289522 82 6 0 5.617511 -2.296735 0.327173 83 8 0 6.769961 -2.865839 -0.025626 84 8 0 4.520445 -2.676347 -0.036838 85 6 0 6.665551 -3.992986 -0.919273 86 1 0 6.076620 -4.789980 -0.458847 87 1 0 6.193596 -3.690312 -1.857107 88 1 0 7.690510 -4.319046 -1.091720 89 6 0 -4.518712 0.382582 -5.636410 90 1 0 -3.723313 0.954710 -6.117968 91 1 0 -5.128727 -0.133566 -6.375719 92 1 0 -5.134638 1.045974 -5.024108 93 19 0 -3.269995 2.319174 -1.404510 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0856460 0.0295983 0.0263638 Leave Link 202 at Thu Oct 23 06:00:03 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9044.3290370599 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:00:04 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= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 740 748 767 782 786 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:00:06 2014, MaxMem= 1048576000 cpu: 23.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:00:07 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= -0.000586 -0.000055 0.000741 Rot= 1.000000 -0.000043 0.000010 -0.000007 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.86195571925 Leave Link 401 at Thu Oct 23 06:00:26 2014, MaxMem= 1048576000 cpu: 151.2 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07349719211 DIIS: error= 1.54D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07349719211 IErMin= 1 ErrMin= 1.54D-04 ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.31D-05 BMatP= 9.31D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.879 Goal= None Shift= 0.000 RMSDP=1.85D-05 MaxDP=1.48D-03 OVMax= 1.51D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.85D-05 CP: 1.00D+00 E= -3496.07366413869 Delta-E= -0.000166946587 Rises=F Damp=F DIIS: error= 2.43D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07366413869 IErMin= 2 ErrMin= 2.43D-05 ErrMax= 2.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-06 BMatP= 9.31D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.544D-01 0.105D+01 Coeff: -0.544D-01 0.105D+01 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=3.95D-06 MaxDP=2.70D-04 DE=-1.67D-04 OVMax= 4.52D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.76D-06 CP: 1.00D+00 1.07D+00 E= -3496.07366354905 Delta-E= 0.000000589647 Rises=F Damp=F DIIS: error= 3.88D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07366413869 IErMin= 2 ErrMin= 2.43D-05 ErrMax= 3.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-06 BMatP= 1.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.477D-01 0.667D+00 0.381D+00 Coeff: -0.477D-01 0.667D+00 0.381D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=2.27D-06 MaxDP=2.12D-04 DE= 5.90D-07 OVMax= 4.10D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 1.00D+00 1.08D+00 4.70D-01 E= -3496.07366641211 Delta-E= -0.000002863067 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07366641211 IErMin= 4 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-07 BMatP= 1.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D-01 0.267D+00 0.213D+00 0.541D+00 Coeff: -0.213D-01 0.267D+00 0.213D+00 0.541D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=5.61D-07 MaxDP=6.83D-05 DE=-2.86D-06 OVMax= 9.96D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.59D-07 CP: 1.00D+00 1.09D+00 4.95D-01 7.03D-01 E= -3496.07366652615 Delta-E= -0.000000114032 Rises=F Damp=F DIIS: error= 4.42D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07366652615 IErMin= 5 ErrMin= 4.42D-06 ErrMax= 4.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-08 BMatP= 1.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.604D-02 0.669D-01 0.760D-01 0.350D+00 0.513D+00 Coeff: -0.604D-02 0.669D-01 0.760D-01 0.350D+00 0.513D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=2.25D-07 MaxDP=2.40D-05 DE=-1.14D-07 OVMax= 3.48D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.25D-07 CP: 1.00D+00 1.09D+00 5.01D-01 7.83D-01 6.40D-01 E= -3496.07366655697 Delta-E= -0.000000030825 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07366655697 IErMin= 6 ErrMin= 1.09D-06 ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-09 BMatP= 4.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.724D-03 0.492D-02 0.148D-01 0.108D+00 0.239D+00 0.634D+00 Coeff: -0.724D-03 0.492D-02 0.148D-01 0.108D+00 0.239D+00 0.634D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=6.28D-08 MaxDP=7.27D-06 DE=-3.08D-08 OVMax= 1.02D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.39D-08 CP: 1.00D+00 1.09D+00 5.06D-01 7.93D-01 6.74D-01 CP: 7.03D-01 E= -3496.07366655828 Delta-E= -0.000000001306 Rises=F Damp=F DIIS: error= 6.00D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07366655828 IErMin= 7 ErrMin= 6.00D-07 ErrMax= 6.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-10 BMatP= 1.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-03-0.387D-02 0.131D-02 0.292D-01 0.937D-01 0.397D+00 Coeff-Com: 0.482D+00 Coeff: 0.155D-03-0.387D-02 0.131D-02 0.292D-01 0.937D-01 0.397D+00 Coeff: 0.482D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=2.51D-08 MaxDP=3.38D-06 DE=-1.31D-09 OVMax= 5.06D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 1.00D+00 1.09D+00 5.06D-01 7.96D-01 6.82D-01 CP: 7.50D-01 5.82D-01 E= -3496.07366655825 Delta-E= 0.000000000024 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -3496.07366655828 IErMin= 8 ErrMin= 2.18D-07 ErrMax= 2.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-11 BMatP= 4.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-03-0.328D-02-0.113D-02 0.471D-02 0.294D-01 0.174D+00 Coeff-Com: 0.307D+00 0.489D+00 Coeff: 0.200D-03-0.328D-02-0.113D-02 0.471D-02 0.294D-01 0.174D+00 Coeff: 0.307D+00 0.489D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=8.70D-09 MaxDP=1.17D-06 DE= 2.36D-11 OVMax= 1.56D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.78D-09 CP: 1.00D+00 1.09D+00 5.05D-01 7.96D-01 6.85D-01 CP: 7.65D-01 6.36D-01 6.35D-01 E= -3496.07366655834 Delta-E= -0.000000000089 Rises=F Damp=F DIIS: error= 4.23D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07366655834 IErMin= 9 ErrMin= 4.23D-08 ErrMax= 4.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-12 BMatP= 5.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.822D-04-0.120D-02-0.746D-03-0.137D-02 0.323D-02 0.408D-01 Coeff-Com: 0.100D+00 0.266D+00 0.593D+00 Coeff: 0.822D-04-0.120D-02-0.746D-03-0.137D-02 0.323D-02 0.408D-01 Coeff: 0.100D+00 0.266D+00 0.593D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=2.77D-09 MaxDP=2.48D-07 DE=-8.91D-11 OVMax= 3.11D-07 SCF Done: E(RB3LYP) = -3496.07366656 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0075 KE= 3.470112412636D+03 PE=-2.626060577353D+04 EE= 1.025009065728D+04 Leave Link 502 at Thu Oct 23 06:04:23 2014, MaxMem= 1048576000 cpu: 1888.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 06:04:24 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 Thu Oct 23 06:04:24 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 06:05:44 2014, MaxMem= 1048576000 cpu: 643.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.55133716D+00 1.48552836D-01-1.43193706D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023768 -0.000016049 -0.000251643 2 6 0.000181508 0.000105136 0.000134080 3 6 0.000015842 0.000002391 -0.000118920 4 6 -0.000008998 0.000037704 0.000038010 5 6 -0.000098776 -0.000085698 0.000042406 6 1 -0.000002538 -0.000009535 0.000026692 7 1 0.000013377 -0.000045028 -0.000026745 8 1 0.000061769 0.000089626 0.000015880 9 1 -0.000019069 -0.000036648 -0.000043349 10 8 -0.000137294 -0.000134799 0.000056510 11 8 -0.000028886 0.000184065 -0.000019140 12 8 0.000070358 0.000038484 0.000009507 13 1 0.000024903 -0.000054383 0.000015250 14 8 0.000023099 -0.000061264 0.000005487 15 1 -0.000021783 0.000000081 -0.000002247 16 6 0.000087051 0.000303334 0.000087792 17 8 0.000008440 -0.000044100 -0.000038844 18 8 -0.000117190 -0.000136546 0.000053807 19 6 0.000078108 -0.000137491 0.000011900 20 1 -0.000008174 0.000013302 -0.000013840 21 1 -0.000004359 0.000006611 -0.000008123 22 1 -0.000009967 -0.000005350 -0.000011517 23 6 0.000214481 0.000152890 -0.000121837 24 6 0.000087352 -0.000051905 -0.000133605 25 6 0.000071809 0.000038028 0.000086901 26 6 -0.000005213 -0.000027592 0.000111582 27 6 -0.000001308 -0.000125529 -0.000091043 28 1 -0.000012815 -0.000026369 0.000017435 29 1 0.000001167 0.000017203 -0.000004707 30 1 -0.000018227 0.000005828 -0.000021509 31 1 0.000023179 0.000017944 0.000017696 32 1 -0.000030533 0.000038053 0.000020911 33 8 -0.000031016 -0.000013448 0.000081296 34 8 -0.000095871 -0.000072813 0.000005635 35 8 -0.000028243 -0.000060887 -0.000034937 36 1 -0.000012431 0.000054553 0.000012346 37 8 0.000054417 -0.000001881 -0.000095592 38 1 -0.000048334 0.000087010 0.000021212 39 6 -0.000399064 -0.000102900 0.000268148 40 8 0.000144912 -0.000001084 0.000022042 41 8 0.000198089 0.000031371 -0.000116027 42 6 -0.000209379 -0.000224754 -0.000177439 43 6 -0.000143261 0.000255584 0.000157430 44 6 0.000040390 0.000021477 0.000001565 45 6 -0.000002199 0.000008542 -0.000016178 46 6 0.000055894 0.000091502 -0.000210566 47 1 0.000024447 0.000012846 0.000045420 48 1 -0.000020643 0.000029186 -0.000028226 49 1 -0.000014864 0.000006458 0.000010562 50 1 -0.000041311 -0.000020128 0.000045452 51 1 0.000031167 -0.000035329 0.000004545 52 8 0.000201544 -0.000152604 -0.000072132 53 8 0.000022397 -0.000216940 -0.000025439 54 8 0.000004195 -0.000002173 0.000024513 55 1 -0.000027839 -0.000017410 -0.000017902 56 8 -0.000063444 -0.000011419 0.000065177 57 1 -0.000000610 -0.000034725 0.000000870 58 6 -0.000015966 0.000201349 0.000338208 59 8 0.000039583 0.000027302 0.000131592 60 8 -0.000055680 -0.000098308 0.000000157 61 6 0.000116409 -0.000182093 -0.000220046 62 1 -0.000013461 0.000064470 0.000030119 63 1 -0.000006266 0.000017118 0.000012502 64 1 -0.000014286 0.000117534 0.000083101 65 6 -0.000007833 -0.000069779 0.000041981 66 6 -0.000012561 -0.000081389 0.000014589 67 6 0.000008693 0.000098784 0.000053952 68 6 0.000025427 -0.000079499 -0.000014451 69 6 -0.000078883 0.000209120 0.000021225 70 1 0.000012066 0.000012438 -0.000003319 71 1 0.000018277 0.000016620 0.000008261 72 1 0.000034289 0.000045012 0.000009025 73 1 0.000001488 -0.000017831 -0.000021157 74 1 0.000001078 -0.000007734 -0.000025661 75 8 0.000069039 0.000052939 0.000055919 76 8 -0.000002224 -0.000025497 -0.000073485 77 1 -0.000015855 0.000028306 0.000008686 78 8 -0.000014499 -0.000078164 -0.000048242 79 1 -0.000013460 0.000022778 -0.000013462 80 8 -0.000141425 -0.000055727 -0.000004957 81 1 0.000067883 0.000069184 -0.000005926 82 6 0.000018172 0.000126657 -0.000153112 83 8 -0.000016231 -0.000032799 0.000039204 84 8 -0.000004453 -0.000041094 0.000059580 85 6 -0.000002167 -0.000024518 -0.000014846 86 1 0.000006330 0.000004595 0.000000810 87 1 0.000001751 0.000010880 0.000006300 88 1 0.000001629 0.000001604 0.000000439 89 6 -0.000007582 0.000039186 -0.000035791 90 1 -0.000002395 -0.000013124 -0.000004100 91 1 -0.000000219 -0.000000984 -0.000004907 92 1 -0.000002259 -0.000030528 0.000009156 93 19 -0.000046900 -0.000009239 -0.000097897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399064 RMS 0.000083485 Leave Link 716 at Thu Oct 23 06:05:44 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 0.001062030 RMS 0.000082260 Search for a local minimum. Step number 35 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .82260D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 22 25 26 27 28 29 30 31 32 33 34 35 DE= -8.25D-06 DEPred=-6.91D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.44D-02 DXNew= 5.8013D-01 1.0319D-01 Trust test= 1.19D+00 RLast= 3.44D-02 DXMaxT set to 3.45D-01 ITU= 1 1 1 1 0 1 0 1 0 1 0 -1 -1 1 1 1 0 1 0 -1 ITU= 1 0 -1 0 -1 1 1 0 -1 0 0 0 -1 1 0 Eigenvalues --- 0.00155 0.00303 0.00321 0.00367 0.00428 Eigenvalues --- 0.00484 0.00502 0.00600 0.00664 0.00719 Eigenvalues --- 0.00788 0.00916 0.00977 0.01028 0.01193 Eigenvalues --- 0.01271 0.01332 0.01442 0.01467 0.01496 Eigenvalues --- 0.01503 0.01510 0.01517 0.01552 0.01645 Eigenvalues --- 0.01676 0.01685 0.01700 0.01714 0.01725 Eigenvalues --- 0.01858 0.01875 0.01912 0.02030 0.02198 Eigenvalues --- 0.02259 0.02296 0.02344 0.02558 0.02819 Eigenvalues --- 0.02933 0.03150 0.03240 0.03256 0.03362 Eigenvalues --- 0.03455 0.03725 0.04058 0.04214 0.04253 Eigenvalues --- 0.04285 0.04351 0.04453 0.04528 0.04568 Eigenvalues --- 0.04645 0.04714 0.04810 0.04819 0.04895 Eigenvalues --- 0.04933 0.05003 0.05129 0.05182 0.05207 Eigenvalues --- 0.05262 0.05319 0.05410 0.05543 0.05628 Eigenvalues --- 0.05717 0.05769 0.05829 0.06044 0.06106 Eigenvalues --- 0.06276 0.06410 0.06430 0.06575 0.06696 Eigenvalues --- 0.06832 0.06892 0.06958 0.07063 0.07095 Eigenvalues --- 0.07133 0.07197 0.07290 0.07494 0.07569 Eigenvalues --- 0.07799 0.07889 0.08024 0.08234 0.08596 Eigenvalues --- 0.08842 0.09200 0.09617 0.09749 0.10183 Eigenvalues --- 0.10299 0.10324 0.10371 0.10507 0.10648 Eigenvalues --- 0.10782 0.10797 0.10816 0.11099 0.11385 Eigenvalues --- 0.11568 0.11730 0.11949 0.12393 0.13144 Eigenvalues --- 0.14342 0.14790 0.15270 0.15456 0.15765 Eigenvalues --- 0.15825 0.15943 0.15987 0.15991 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16013 0.16016 0.16031 0.16038 0.16061 Eigenvalues --- 0.16091 0.16105 0.16189 0.16281 0.16557 Eigenvalues --- 0.16581 0.16972 0.17398 0.17875 0.18118 Eigenvalues --- 0.18391 0.18676 0.18889 0.19304 0.19430 Eigenvalues --- 0.19634 0.20026 0.20173 0.20303 0.20744 Eigenvalues --- 0.21294 0.21981 0.22158 0.23274 0.23355 Eigenvalues --- 0.23607 0.24260 0.24520 0.24711 0.24948 Eigenvalues --- 0.24977 0.25009 0.25024 0.25089 0.25194 Eigenvalues --- 0.25299 0.25399 0.25660 0.25973 0.26038 Eigenvalues --- 0.26263 0.26373 0.26602 0.26671 0.27019 Eigenvalues --- 0.27033 0.27477 0.27829 0.28157 0.28613 Eigenvalues --- 0.28983 0.29646 0.29981 0.30776 0.31206 Eigenvalues --- 0.31272 0.31391 0.31488 0.31566 0.31600 Eigenvalues --- 0.31639 0.31681 0.31747 0.31831 0.31894 Eigenvalues --- 0.31912 0.31926 0.31955 0.31994 0.32045 Eigenvalues --- 0.32082 0.32134 0.32578 0.33177 0.33753 Eigenvalues --- 0.33782 0.34034 0.34089 0.34166 0.34178 Eigenvalues --- 0.34225 0.34229 0.34246 0.34261 0.34445 Eigenvalues --- 0.34462 0.34955 0.37172 0.37853 0.39753 Eigenvalues --- 0.39897 0.40270 0.40944 0.41021 0.41115 Eigenvalues --- 0.41625 0.41855 0.42017 0.42874 0.43201 Eigenvalues --- 0.43317 0.43376 0.43562 0.43778 0.44055 Eigenvalues --- 0.44159 0.45194 0.45606 0.45736 0.45872 Eigenvalues --- 0.45954 0.46045 0.46597 0.47469 0.48053 Eigenvalues --- 0.50701 0.52267 0.53149 0.54492 0.54785 Eigenvalues --- 0.56672 0.57624 0.57662 0.57729 0.57791 Eigenvalues --- 0.58004 0.58139 0.58192 0.58471 0.63516 Eigenvalues --- 0.66649 0.79722 0.96130 0.96887 0.99055 Eigenvalues --- 1.01574 1.93072 3.52872 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-4.75707138D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.96D-05 SmlDif= 1.00D-05 RMS Error= 0.1924244782D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.24079 0.14489 -0.24709 -0.18551 0.04692 Iteration 1 RMS(Cart)= 0.00984761 RMS(Int)= 0.00002724 Iteration 2 RMS(Cart)= 0.00006008 RMS(Int)= 0.00000465 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000465 ITry= 1 IFail=0 DXMaxC= 4.75D-02 DCOld= 1.00D+10 DXMaxT= 3.45D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53922 0.00002 -0.00007 -0.00003 -0.00009 2.53912 R2 2.58979 -0.00011 0.00005 -0.00016 -0.00011 2.58969 R3 2.85533 0.00008 -0.00028 0.00009 -0.00019 2.85514 R4 2.87835 -0.00009 0.00013 0.00004 0.00017 2.87852 R5 2.06582 0.00002 0.00000 -0.00009 -0.00009 2.06573 R6 2.72177 -0.00020 0.00028 -0.00006 0.00021 2.72198 R7 2.64133 -0.00008 -0.00005 -0.00011 -0.00017 2.64116 R8 2.92661 0.00002 0.00004 0.00014 0.00018 2.92679 R9 2.07179 -0.00001 0.00000 -0.00010 -0.00010 2.07169 R10 2.70866 0.00000 -0.00003 -0.00002 -0.00005 2.70861 R11 2.84522 -0.00001 0.00003 0.00006 0.00009 2.84530 R12 2.07693 -0.00004 0.00006 -0.00008 -0.00002 2.07691 R13 2.69120 0.00005 -0.00008 -0.00004 -0.00012 2.69108 R14 2.04867 0.00000 0.00005 0.00001 0.00006 2.04874 R15 2.73884 0.00000 -0.00016 0.00021 0.00006 2.73889 R16 1.83329 -0.00005 0.00001 0.00002 0.00003 1.83332 R17 1.83343 -0.00002 -0.00003 0.00001 -0.00002 1.83342 R18 2.53457 -0.00015 0.00014 -0.00025 -0.00011 2.53446 R19 2.28717 -0.00003 -0.00012 -0.00017 -0.00029 2.28688 R20 2.71955 -0.00013 0.00012 -0.00013 -0.00001 2.71954 R21 2.06161 0.00000 0.00001 -0.00002 0.00000 2.06161 R22 2.06435 0.00001 -0.00002 0.00001 -0.00001 2.06433 R23 2.06614 0.00000 0.00000 -0.00001 -0.00001 2.06613 R24 2.93818 -0.00013 -0.00003 -0.00036 -0.00039 2.93779 R25 2.06465 0.00001 -0.00002 -0.00006 -0.00008 2.06457 R26 2.68610 -0.00023 0.00012 -0.00017 -0.00005 2.68605 R27 2.90287 -0.00010 0.00005 -0.00012 -0.00007 2.90281 R28 2.92174 0.00000 -0.00031 -0.00036 -0.00067 2.92107 R29 2.06257 0.00005 -0.00002 -0.00005 -0.00006 2.06251 R30 2.71343 -0.00010 0.00029 0.00001 0.00030 2.71373 R31 2.62523 -0.00029 0.00012 -0.00017 -0.00005 2.62518 R32 2.91408 0.00002 0.00022 0.00007 0.00029 2.91437 R33 2.06511 0.00001 0.00002 -0.00013 -0.00011 2.06500 R34 2.67875 -0.00004 0.00013 0.00024 0.00038 2.67912 R35 2.89577 -0.00001 0.00014 0.00015 0.00028 2.89605 R36 2.08439 0.00000 -0.00001 -0.00006 -0.00007 2.08432 R37 2.67550 -0.00009 0.00005 -0.00019 -0.00014 2.67536 R38 2.07027 -0.00003 0.00002 -0.00013 -0.00012 2.07015 R39 2.74462 -0.00010 -0.00004 0.00017 0.00013 2.74474 R40 1.83586 -0.00004 -0.00001 -0.00002 -0.00003 1.83583 R41 1.83926 -0.00005 -0.00004 -0.00007 -0.00011 1.83914 R42 2.51240 -0.00008 0.00001 -0.00028 -0.00028 2.51212 R43 2.30422 0.00006 -0.00006 0.00001 -0.00006 2.30416 R44 2.73455 0.00002 -0.00003 0.00009 0.00006 2.73461 R45 2.91105 0.00003 0.00003 0.00021 0.00024 2.91129 R46 2.07592 0.00000 0.00004 -0.00001 0.00003 2.07595 R47 2.67021 0.00007 -0.00014 -0.00016 -0.00030 2.66992 R48 2.90470 0.00017 0.00003 0.00031 0.00034 2.90503 R49 2.88800 0.00002 -0.00010 0.00004 -0.00006 2.88794 R50 2.06854 0.00002 -0.00007 -0.00013 -0.00019 2.06834 R51 2.73778 -0.00019 0.00009 -0.00044 -0.00035 2.73743 R52 2.63277 -0.00007 0.00018 0.00006 0.00025 2.63301 R53 2.92530 -0.00004 0.00001 -0.00010 -0.00009 2.92521 R54 2.07529 -0.00003 -0.00001 -0.00016 -0.00018 2.07512 R55 2.68378 -0.00003 0.00007 0.00007 0.00014 2.68392 R56 2.91458 -0.00013 0.00036 -0.00008 0.00028 2.91486 R57 2.06939 -0.00001 -0.00003 -0.00010 -0.00012 2.06927 R58 2.66176 0.00002 -0.00007 0.00001 -0.00006 2.66170 R59 2.06375 0.00000 -0.00005 -0.00024 -0.00029 2.06346 R60 2.72956 -0.00011 -0.00005 -0.00021 -0.00027 2.72929 R61 1.83745 -0.00003 0.00001 0.00002 0.00003 1.83749 R62 1.83567 0.00002 -0.00007 0.00002 -0.00005 1.83561 R63 2.49313 0.00000 -0.00048 -0.00055 -0.00103 2.49209 R64 2.32470 -0.00005 0.00005 -0.00016 -0.00009 2.32461 R65 6.68197 0.00012 0.00348 0.00994 0.01339 6.69536 R66 2.76752 -0.00002 -0.00017 -0.00004 -0.00022 2.76731 R67 4.91027 -0.00005 -0.00250 -0.00129 -0.00375 4.90651 R68 2.05716 0.00002 -0.00009 -0.00018 -0.00026 2.05690 R69 2.05722 0.00001 -0.00007 0.00004 -0.00002 2.05719 R70 2.05945 -0.00014 0.00030 -0.00009 0.00020 2.05966 R71 2.89377 0.00003 -0.00016 0.00002 -0.00014 2.89363 R72 2.08239 -0.00001 0.00000 -0.00009 -0.00009 2.08231 R73 2.68728 0.00002 0.00007 0.00015 0.00022 2.68750 R74 2.88885 0.00001 -0.00002 0.00001 -0.00001 2.88883 R75 2.90804 0.00005 -0.00019 -0.00016 -0.00035 2.90770 R76 2.06871 0.00001 0.00001 -0.00003 -0.00002 2.06869 R77 2.67873 -0.00007 0.00013 0.00004 0.00016 2.67890 R78 2.67399 -0.00006 -0.00001 -0.00008 -0.00009 2.67390 R79 2.91798 0.00002 0.00005 0.00007 0.00011 2.91809 R80 2.06877 0.00000 -0.00001 -0.00005 -0.00006 2.06871 R81 2.66415 -0.00009 0.00008 -0.00007 0.00001 2.66416 R82 2.90892 -0.00005 0.00021 -0.00014 0.00007 2.90899 R83 2.07158 -0.00001 -0.00004 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-2.66977 0.00000 -0.00118 -0.00014 -0.00132 -2.67109 D180 2.14919 -0.00002 -0.00103 0.00131 0.00029 2.14947 D181 -2.03756 -0.00001 -0.00107 0.00131 0.00025 -2.03731 D182 0.05832 0.00001 -0.00156 0.00073 -0.00083 0.05749 D183 -0.06328 0.00012 -0.00191 -0.00017 -0.00211 -0.06540 D184 3.01816 0.00009 -0.00130 -0.00087 -0.00220 3.01596 D185 2.55624 -0.00001 -0.00129 0.00120 -0.00003 2.55621 D186 1.21679 0.00006 0.00061 -0.00055 0.00006 1.21685 D187 -2.97833 -0.00001 0.00081 -0.00068 0.00012 -2.97821 D188 -0.93337 0.00002 0.00032 -0.00096 -0.00064 -0.93401 D189 -3.08034 0.00001 -0.00039 -0.00032 -0.00072 -3.08106 D190 1.12913 -0.00001 -0.00004 0.00016 0.00011 1.12924 D191 -0.99392 -0.00001 0.00008 0.00014 0.00022 -0.99370 D192 1.09926 0.00002 -0.00029 -0.00011 -0.00040 1.09886 D193 -0.97445 0.00001 0.00006 0.00037 0.00043 -0.97402 D194 -3.09750 0.00000 0.00018 0.00036 0.00054 -3.09696 D195 -1.03864 0.00001 -0.00008 -0.00004 -0.00012 -1.03876 D196 -3.11236 0.00000 0.00027 0.00044 0.00071 -3.11164 D197 1.04778 -0.00001 0.00039 0.00043 0.00082 1.04860 D198 1.03537 0.00000 0.00038 0.00011 0.00049 1.03586 D199 -1.04899 -0.00001 0.00049 0.00024 0.00073 -1.04826 D200 -3.08843 -0.00003 0.00059 0.00044 0.00103 -3.08739 D201 2.76284 0.00004 0.00250 0.00234 0.00484 2.76768 D202 -0.42877 -0.00003 0.00291 -0.00026 0.00264 -0.42612 D203 -1.46743 0.00003 0.00273 0.00262 0.00535 -1.46208 D204 1.62415 -0.00004 0.00313 0.00003 0.00316 1.62731 D205 0.60405 0.00003 0.00256 0.00235 0.00491 0.60896 D206 -2.58756 -0.00004 0.00296 -0.00024 0.00272 -2.58484 D207 2.96563 0.00000 -0.00032 -0.00014 -0.00045 2.96518 D208 0.90138 -0.00001 -0.00033 -0.00017 -0.00051 0.90087 D209 -1.12130 0.00000 -0.00040 -0.00032 -0.00072 -1.12202 D210 0.93283 0.00001 -0.00021 0.00004 -0.00017 0.93266 D211 -1.13142 0.00000 -0.00023 0.00000 -0.00023 -1.13165 D212 3.12909 0.00001 -0.00029 -0.00014 -0.00043 3.12865 D213 -1.21360 0.00002 -0.00032 -0.00022 -0.00054 -1.21414 D214 3.00534 0.00000 -0.00033 -0.00026 -0.00060 3.00474 D215 0.98266 0.00001 -0.00040 -0.00040 -0.00081 0.98186 D216 -1.01882 -0.00001 -0.00022 -0.00037 -0.00059 -1.01941 D217 -3.11238 0.00000 -0.00024 -0.00030 -0.00054 -3.11292 D218 1.06704 0.00000 -0.00012 -0.00032 -0.00044 1.06660 D219 -2.91434 0.00001 -0.00085 -0.00045 -0.00130 -2.91565 D220 -0.81717 0.00002 -0.00069 -0.00046 -0.00115 -0.81832 D221 1.21957 0.00000 -0.00079 -0.00043 -0.00122 1.21835 D222 -0.88388 0.00002 0.00040 0.00024 0.00064 -0.88324 D223 1.17740 0.00002 0.00076 0.00057 0.00134 1.17874 D224 -3.06486 0.00002 0.00077 0.00068 0.00146 -3.06340 D225 1.17384 0.00000 0.00035 0.00006 0.00041 1.17425 D226 -3.04807 0.00001 0.00072 0.00039 0.00111 -3.04696 D227 -1.00714 0.00001 0.00073 0.00050 0.00123 -1.00591 D228 -3.05427 0.00000 0.00031 0.00021 0.00053 -3.05375 D229 -0.99300 0.00000 0.00068 0.00054 0.00122 -0.99177 D230 1.04793 0.00000 0.00069 0.00065 0.00134 1.04927 D231 -0.87746 -0.00001 0.00135 0.00214 0.00349 -0.87397 D232 1.29069 -0.00001 0.00149 0.00208 0.00357 1.29426 D233 -2.91621 0.00000 0.00141 0.00223 0.00364 -2.91258 D234 -1.16718 -0.00001 -0.00067 -0.00058 -0.00125 -1.16842 D235 0.90995 -0.00001 -0.00040 -0.00042 -0.00082 0.90912 D236 3.02891 -0.00001 -0.00032 -0.00014 -0.00046 3.02845 D237 3.05266 0.00001 -0.00106 -0.00069 -0.00175 3.05091 D238 -1.15341 0.00000 -0.00079 -0.00053 -0.00132 -1.15473 D239 0.96555 0.00000 -0.00070 -0.00026 -0.00096 0.96459 D240 1.02617 0.00001 -0.00099 -0.00072 -0.00170 1.02446 D241 3.10329 0.00000 -0.00072 -0.00055 -0.00128 3.10201 D242 -1.06094 0.00000 -0.00064 -0.00028 -0.00092 -1.06185 D243 1.37148 -0.00005 0.00092 -0.00107 -0.00014 1.37134 D244 -0.79719 -0.00006 0.00107 -0.00102 0.00005 -0.79714 D245 -2.84658 -0.00006 0.00104 -0.00111 -0.00007 -2.84665 D246 3.10927 -0.00004 0.00053 -0.00102 -0.00050 3.10877 D247 0.01854 0.00003 0.00010 0.00161 0.00171 0.02026 D248 -1.05338 0.00000 0.00005 0.00000 0.00004 -1.05334 D249 1.05660 0.00000 0.00006 -0.00008 -0.00003 1.05657 D250 3.14152 0.00000 0.00004 -0.00005 -0.00001 3.14151 Item Value Threshold Converged? Maximum Force 0.001062 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.047522 0.001800 NO RMS Displacement 0.009843 0.001200 NO Predicted change in Energy=-8.867467D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:05:45 2014, MaxMem= 1048576000 cpu: 2.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.524302 0.467577 1.924727 2 6 0 -4.747673 -0.517180 -0.219708 3 6 0 -6.087471 0.188164 -0.386180 4 6 0 -6.813237 0.150005 0.981503 5 6 0 -5.854972 0.433184 2.107814 6 1 0 -6.694745 -0.354190 -1.120297 7 1 0 -7.598473 0.918844 0.967153 8 1 0 -6.268655 0.579252 3.099227 9 1 0 -4.906682 -1.519622 0.186218 10 8 0 -3.936700 0.225574 0.710575 11 8 0 -3.996004 -0.550343 -1.397545 12 8 0 -5.834727 1.531354 -0.817928 13 1 0 -6.689532 1.949180 -1.007458 14 8 0 -7.490604 -1.093115 1.135661 15 1 0 -6.943410 -1.682888 1.677914 16 6 0 -3.472505 0.604937 3.000645 17 8 0 -3.685617 1.405934 4.055041 18 8 0 -2.461238 -0.056190 2.931711 19 6 0 -4.592219 2.523572 4.059122 20 1 0 -4.093311 3.305077 4.634034 21 1 0 -4.801667 2.880764 3.048240 22 1 0 -5.524860 2.247674 4.558597 23 6 0 -2.571647 -1.514202 -3.094787 24 6 0 -0.922173 -0.740592 -1.510506 25 6 0 -1.390376 -1.642381 -0.345628 26 6 0 -2.543340 -2.537890 -0.842797 27 6 0 -3.448045 -1.814811 -1.846438 28 1 0 -2.623601 -2.379969 -3.759133 29 1 0 -1.760613 -1.009134 0.464330 30 1 0 -2.087545 -3.367717 -1.408647 31 1 0 -4.282183 -2.465540 -2.130758 32 1 0 -1.456516 0.210368 -1.473372 33 8 0 -1.194821 -1.358825 -2.777659 34 8 0 0.449888 -0.534022 -1.442559 35 8 0 -0.377719 -2.439329 0.245441 36 1 0 0.179350 -2.817856 -0.454672 37 8 0 -3.317184 -3.051433 0.225734 38 1 0 -2.691259 -3.400573 0.884141 39 6 0 -3.089909 -0.292813 -3.868875 40 8 0 -3.939869 -0.666237 -4.820353 41 8 0 -2.768353 0.860533 -3.638417 42 6 0 1.341813 1.683685 -1.037894 43 6 0 3.241669 0.168394 -0.668946 44 6 0 3.474696 0.292197 -2.174223 45 6 0 2.155326 0.267248 -2.983421 46 6 0 0.942079 0.656194 -2.113947 47 1 0 1.673479 2.590986 -1.560965 48 1 0 4.093253 -0.556010 -2.496350 49 1 0 2.276870 1.039760 -3.749908 50 1 0 0.149297 1.065721 -2.743321 51 1 0 2.810234 -0.802093 -0.404383 52 8 0 2.367510 1.217416 -0.185419 53 8 0 4.470426 0.351627 -0.038110 54 8 0 4.092138 1.539228 -2.458538 55 1 0 4.853273 1.620504 -1.858918 56 8 0 1.924860 -0.947290 -3.658469 57 1 0 1.409015 -1.514390 -3.061938 58 6 0 0.071835 2.086568 -0.271041 59 8 0 -0.210315 1.731401 0.967252 60 8 0 -0.764277 2.740879 -0.892342 61 6 0 0.550931 0.840552 1.845516 62 1 0 1.486190 1.308502 2.147294 63 1 0 -0.118694 0.694540 2.691316 64 1 0 0.728105 -0.111016 1.344454 65 6 0 5.822615 -1.139205 1.304362 66 6 0 7.343905 0.586220 1.896575 67 6 0 6.237040 1.653310 1.957613 68 6 0 4.873566 0.994177 2.259273 69 6 0 4.628572 -0.180620 1.295172 70 1 0 5.891563 -1.583945 2.310172 71 1 0 6.180182 2.133845 0.975650 72 1 0 4.900051 0.598285 3.281072 73 1 0 3.719603 -0.718802 1.580846 74 1 0 8.272351 1.018155 1.509544 75 8 0 7.034536 -0.462630 0.994452 76 8 0 7.512946 0.119339 3.221558 77 1 0 8.332643 -0.398767 3.263614 78 8 0 6.577038 2.666566 2.877010 79 1 0 6.833831 2.217105 3.700512 80 8 0 3.803684 1.918366 2.226556 81 1 0 3.586207 2.077077 1.289764 82 6 0 5.623090 -2.294054 0.322807 83 8 0 6.776215 -2.863297 -0.027463 84 8 0 4.526664 -2.675101 -0.041670 85 6 0 6.673563 -3.991114 -0.920592 86 1 0 6.083801 -4.787786 -0.460695 87 1 0 6.203300 -3.688997 -1.859443 88 1 0 7.698838 -4.317245 -1.090961 89 6 0 -4.508909 0.380894 -5.641196 90 1 0 -3.712115 0.953394 -6.119990 91 1 0 -5.116680 -0.134801 -6.382656 92 1 0 -5.126703 1.043725 -5.030173 93 19 0 -3.274155 2.325529 -1.411354 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0857259 0.0295913 0.0263666 Leave Link 202 at Thu Oct 23 06:05:45 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9044.7759041628 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:05:45 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 759 776 791 793 794 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:05:48 2014, MaxMem= 1048576000 cpu: 23.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:05:48 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= -0.001478 -0.000424 0.000256 Rot= 1.000000 -0.000136 0.000020 -0.000084 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.86204695255 Leave Link 401 at Thu Oct 23 06:06:07 2014, MaxMem= 1048576000 cpu: 151.1 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07336153704 DIIS: error= 2.61D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07336153704 IErMin= 1 ErrMin= 2.61D-04 ErrMax= 2.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-04 BMatP= 1.69D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.61D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.880 Goal= None Shift= 0.000 RMSDP=2.52D-05 MaxDP=2.12D-03 OVMax= 2.96D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.52D-05 CP: 1.00D+00 E= -3496.07366755844 Delta-E= -0.000306021406 Rises=F Damp=F DIIS: error= 3.76D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07366755844 IErMin= 2 ErrMin= 3.76D-05 ErrMax= 3.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-06 BMatP= 1.69D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-01 0.105D+01 Coeff: -0.527D-01 0.105D+01 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=5.93D-06 MaxDP=4.08D-04 DE=-3.06D-04 OVMax= 7.38D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.75D-06 CP: 1.00D+00 1.06D+00 E= -3496.07366559191 Delta-E= 0.000001966528 Rises=F Damp=F DIIS: error= 5.88D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07366755844 IErMin= 2 ErrMin= 3.76D-05 ErrMax= 5.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-06 BMatP= 3.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.479D-01 0.676D+00 0.372D+00 Coeff: -0.479D-01 0.676D+00 0.372D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=3.38D-06 MaxDP=3.75D-04 DE= 1.97D-06 OVMax= 6.45D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.49D-06 CP: 1.00D+00 1.08D+00 4.80D-01 E= -3496.07367206179 Delta-E= -0.000006469874 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07367206179 IErMin= 4 ErrMin= 1.24D-05 ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-07 BMatP= 3.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-01 0.248D+00 0.204D+00 0.568D+00 Coeff: -0.201D-01 0.248D+00 0.204D+00 0.568D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=7.91D-07 MaxDP=9.59D-05 DE=-6.47D-06 OVMax= 1.32D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.24D-07 CP: 1.00D+00 1.08D+00 4.86D-01 6.80D-01 E= -3496.07367230903 Delta-E= -0.000000247237 Rises=F Damp=F DIIS: error= 4.01D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07367230903 IErMin= 5 ErrMin= 4.01D-06 ErrMax= 4.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-08 BMatP= 3.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.613D-02 0.686D-01 0.770D-01 0.336D+00 0.524D+00 Coeff: -0.613D-02 0.686D-01 0.770D-01 0.336D+00 0.524D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=2.99D-07 MaxDP=2.51D-05 DE=-2.47D-07 OVMax= 3.73D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.86D-07 CP: 1.00D+00 1.08D+00 4.96D-01 7.43D-01 6.69D-01 E= -3496.07367235145 Delta-E= -0.000000042428 Rises=F Damp=F DIIS: error= 2.09D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07367235145 IErMin= 6 ErrMin= 2.09D-06 ErrMax= 2.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-09 BMatP= 5.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-02 0.811D-02 0.188D-01 0.116D+00 0.288D+00 0.570D+00 Coeff: -0.101D-02 0.811D-02 0.188D-01 0.116D+00 0.288D+00 0.570D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=1.37D-05 DE=-4.24D-08 OVMax= 1.90D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.46D-08 CP: 1.00D+00 1.08D+00 5.01D-01 7.57D-01 7.04D-01 CP: 6.51D-01 E= -3496.07367235500 Delta-E= -0.000000003545 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07367235500 IErMin= 7 ErrMin= 1.09D-06 ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 5.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-03-0.415D-02 0.216D-02 0.307D-01 0.118D+00 0.360D+00 Coeff-Com: 0.494D+00 Coeff: 0.159D-03-0.415D-02 0.216D-02 0.307D-01 0.118D+00 0.360D+00 Coeff: 0.494D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=3.83D-08 MaxDP=5.68D-06 DE=-3.55D-09 OVMax= 8.21D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.31D-08 CP: 1.00D+00 1.08D+00 5.01D-01 7.58D-01 7.15D-01 CP: 7.04D-01 5.70D-01 E= -3496.07367235533 Delta-E= -0.000000000327 Rises=F Damp=F DIIS: error= 3.68D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07367235533 IErMin= 8 ErrMin= 3.68D-07 ErrMax= 3.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-03-0.367D-02-0.105D-02 0.396D-02 0.364D-01 0.149D+00 Coeff-Com: 0.303D+00 0.513D+00 Coeff: 0.224D-03-0.367D-02-0.105D-02 0.396D-02 0.364D-01 0.149D+00 Coeff: 0.303D+00 0.513D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=1.95D-06 DE=-3.27D-10 OVMax= 2.52D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.50D-09 CP: 1.00D+00 1.08D+00 5.01D-01 7.58D-01 7.18D-01 CP: 7.15D-01 6.31D-01 6.42D-01 E= -3496.07367235567 Delta-E= -0.000000000344 Rises=F Damp=F DIIS: error= 7.62D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07367235567 IErMin= 9 ErrMin= 7.62D-08 ErrMax= 7.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 1.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-03-0.147D-02-0.781D-03-0.148D-02 0.567D-02 0.371D-01 Coeff-Com: 0.105D+00 0.286D+00 0.570D+00 Coeff: 0.100D-03-0.147D-02-0.781D-03-0.148D-02 0.567D-02 0.371D-01 Coeff: 0.105D+00 0.286D+00 0.570D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=4.36D-09 MaxDP=4.15D-07 DE=-3.44D-10 OVMax= 6.97D-07 SCF Done: E(RB3LYP) = -3496.07367236 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0075 KE= 3.470115427519D+03 PE=-2.626153964469D+04 EE= 1.025057464065D+04 Leave Link 502 at Thu Oct 23 06:10:07 2014, MaxMem= 1048576000 cpu: 1910.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 06:10:08 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 Thu Oct 23 06:10:08 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 06:11:28 2014, MaxMem= 1048576000 cpu: 643.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.54335991D+00 1.64360359D-01-1.45134324D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028537 -0.000087345 -0.000330231 2 6 0.000328787 0.000123028 0.000082598 3 6 -0.000020934 -0.000050474 -0.000091767 4 6 0.000064840 0.000064031 0.000009073 5 6 -0.000148999 -0.000053524 0.000045060 6 1 -0.000013103 -0.000033023 0.000022452 7 1 0.000003240 -0.000018312 -0.000040247 8 1 0.000029819 0.000065116 0.000026346 9 1 -0.000022554 -0.000046880 0.000002241 10 8 -0.000175806 -0.000172118 0.000140689 11 8 -0.000159479 0.000290836 -0.000126618 12 8 0.000049920 0.000120294 -0.000028107 13 1 0.000009032 -0.000098800 0.000043268 14 8 -0.000011423 -0.000126189 0.000054376 15 1 -0.000018535 0.000011182 -0.000015615 16 6 0.000020661 0.000480046 -0.000044666 17 8 0.000072738 -0.000005212 0.000068697 18 8 -0.000000460 -0.000272343 0.000117034 19 6 0.000009472 -0.000184580 -0.000010255 20 1 -0.000015651 0.000022833 0.000007959 21 1 -0.000001787 0.000007232 -0.000024090 22 1 -0.000012407 -0.000002484 -0.000005230 23 6 0.000217365 0.000292300 0.000080716 24 6 -0.000025926 0.000198674 -0.000182868 25 6 0.000189566 -0.000014570 0.000081953 26 6 -0.000079047 -0.000020244 0.000078105 27 6 0.000025550 -0.000093845 0.000027710 28 1 0.000042373 -0.000029037 -0.000018978 29 1 0.000033417 0.000042177 0.000025156 30 1 -0.000038510 -0.000027174 -0.000018897 31 1 -0.000006857 -0.000016582 0.000053426 32 1 -0.000162175 0.000053644 0.000050816 33 8 0.000018947 -0.000057747 0.000011873 34 8 -0.000027910 -0.000259296 -0.000061013 35 8 -0.000094051 0.000019325 -0.000092398 36 1 -0.000023865 0.000033458 -0.000000678 37 8 0.000016163 -0.000110995 -0.000063653 38 1 -0.000024253 0.000131734 0.000060502 39 6 -0.000082315 -0.000226947 0.000150610 40 8 -0.000060312 0.000061293 -0.000051411 41 8 0.000097576 0.000149907 -0.000033704 42 6 -0.000272706 -0.000242357 -0.000347451 43 6 -0.000011489 0.000288288 0.000243643 44 6 0.000030106 0.000056901 -0.000034328 45 6 -0.000077313 -0.000003240 0.000073797 46 6 0.000122035 0.000131377 -0.000057894 47 1 -0.000009868 0.000007972 0.000040339 48 1 0.000015176 -0.000024098 -0.000020648 49 1 -0.000007458 0.000044899 0.000001266 50 1 -0.000095670 0.000001698 -0.000013885 51 1 0.000016594 -0.000109333 -0.000000208 52 8 0.000204712 -0.000121579 -0.000058800 53 8 0.000094892 -0.000328121 -0.000219559 54 8 -0.000009597 -0.000012076 0.000088922 55 1 -0.000019502 -0.000020101 -0.000044596 56 8 -0.000008034 -0.000013055 0.000048595 57 1 -0.000028614 -0.000034111 0.000004379 58 6 0.000175368 -0.000040205 0.000178624 59 8 -0.000088559 0.000037117 0.000441447 60 8 -0.000150077 0.000067241 -0.000119733 61 6 0.000063276 -0.000327611 -0.000274837 62 1 0.000089284 0.000095452 0.000024100 63 1 -0.000079726 0.000080809 -0.000012406 64 1 0.000023036 0.000193711 0.000093428 65 6 0.000020898 0.000050598 -0.000082149 66 6 0.000018905 -0.000103374 -0.000047093 67 6 -0.000060084 0.000101428 0.000092606 68 6 -0.000038543 -0.000026492 -0.000034374 69 6 -0.000115272 0.000312045 0.000080867 70 1 -0.000004828 -0.000011796 0.000008964 71 1 -0.000014243 0.000043902 -0.000003400 72 1 0.000048997 0.000030923 0.000060506 73 1 -0.000011666 -0.000073298 -0.000036077 74 1 0.000007475 0.000006829 -0.000038670 75 8 0.000099924 0.000059792 0.000145125 76 8 -0.000001484 -0.000109014 -0.000079592 77 1 -0.000032526 0.000048802 0.000013368 78 8 0.000053086 -0.000070032 -0.000037798 79 1 -0.000052299 0.000032217 -0.000034093 80 8 -0.000026799 -0.000061890 0.000047592 81 1 0.000023054 0.000055375 0.000090043 82 6 -0.000092775 -0.000059934 0.000056366 83 8 0.000050252 -0.000037008 -0.000085233 84 8 0.000018764 0.000093916 0.000013015 85 6 -0.000017657 0.000011711 0.000016094 86 1 0.000004192 0.000000295 0.000000563 87 1 0.000001420 0.000002506 -0.000000228 88 1 0.000007930 0.000007453 0.000003469 89 6 0.000023627 0.000007112 -0.000025785 90 1 -0.000003335 -0.000010754 -0.000003618 91 1 -0.000006099 -0.000000870 -0.000005240 92 1 -0.000012606 -0.000020821 -0.000004678 93 19 0.000104185 -0.000168589 -0.000144980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480046 RMS 0.000106611 Leave Link 716 at Thu Oct 23 06:11:28 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000977974 RMS 0.000105251 Search for a local minimum. Step number 36 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10525D-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 22 25 26 27 28 29 30 31 32 33 34 35 36 DE= -5.80D-06 DEPred=-8.87D-06 R= 6.54D-01 TightC=F SS= 1.41D+00 RLast= 4.89D-02 DXNew= 5.8013D-01 1.4670D-01 Trust test= 6.54D-01 RLast= 4.89D-02 DXMaxT set to 3.45D-01 ITU= 1 1 1 1 1 0 1 0 1 0 1 0 -1 -1 1 1 1 0 1 0 ITU= -1 1 0 -1 0 -1 1 1 0 -1 0 0 0 -1 1 0 Eigenvalues --- 0.00128 0.00310 0.00324 0.00365 0.00429 Eigenvalues --- 0.00487 0.00501 0.00585 0.00681 0.00727 Eigenvalues --- 0.00802 0.00895 0.00989 0.01098 0.01143 Eigenvalues --- 0.01279 0.01328 0.01432 0.01476 0.01496 Eigenvalues --- 0.01503 0.01514 0.01516 0.01554 0.01638 Eigenvalues --- 0.01666 0.01684 0.01699 0.01713 0.01724 Eigenvalues --- 0.01873 0.01878 0.01965 0.02054 0.02189 Eigenvalues --- 0.02249 0.02267 0.02329 0.02569 0.02824 Eigenvalues --- 0.02966 0.03150 0.03222 0.03273 0.03406 Eigenvalues --- 0.03585 0.03772 0.04073 0.04207 0.04249 Eigenvalues --- 0.04289 0.04353 0.04476 0.04546 0.04586 Eigenvalues --- 0.04643 0.04695 0.04803 0.04813 0.04897 Eigenvalues --- 0.04926 0.05013 0.05124 0.05185 0.05203 Eigenvalues --- 0.05291 0.05327 0.05412 0.05546 0.05611 Eigenvalues --- 0.05710 0.05774 0.05828 0.06052 0.06094 Eigenvalues --- 0.06273 0.06390 0.06445 0.06574 0.06699 Eigenvalues --- 0.06863 0.06909 0.06950 0.07079 0.07101 Eigenvalues --- 0.07120 0.07241 0.07287 0.07502 0.07569 Eigenvalues --- 0.07795 0.07858 0.07969 0.08263 0.08605 Eigenvalues --- 0.08782 0.09201 0.09644 0.09736 0.10182 Eigenvalues --- 0.10226 0.10317 0.10367 0.10513 0.10708 Eigenvalues --- 0.10782 0.10789 0.10816 0.11048 0.11379 Eigenvalues --- 0.11483 0.11727 0.11949 0.12415 0.13019 Eigenvalues --- 0.14405 0.14774 0.15420 0.15467 0.15754 Eigenvalues --- 0.15837 0.15965 0.15990 0.15992 0.15998 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16014 0.16020 0.16028 0.16039 0.16065 Eigenvalues --- 0.16095 0.16115 0.16182 0.16274 0.16493 Eigenvalues --- 0.16718 0.16991 0.17465 0.17960 0.18068 Eigenvalues --- 0.18411 0.18693 0.18984 0.19325 0.19434 Eigenvalues --- 0.19624 0.20112 0.20182 0.20337 0.20757 Eigenvalues --- 0.21306 0.22080 0.22298 0.23315 0.23645 Eigenvalues --- 0.23805 0.24302 0.24545 0.24724 0.24912 Eigenvalues --- 0.24983 0.25008 0.25028 0.25119 0.25178 Eigenvalues --- 0.25305 0.25460 0.25747 0.26037 0.26050 Eigenvalues --- 0.26210 0.26404 0.26609 0.26674 0.27022 Eigenvalues --- 0.27207 0.27437 0.27956 0.28402 0.28844 Eigenvalues --- 0.29235 0.29730 0.30083 0.30958 0.31261 Eigenvalues --- 0.31311 0.31397 0.31492 0.31593 0.31614 Eigenvalues --- 0.31633 0.31714 0.31776 0.31839 0.31899 Eigenvalues --- 0.31921 0.31931 0.31997 0.32008 0.32037 Eigenvalues --- 0.32103 0.32137 0.33030 0.33748 0.33774 Eigenvalues --- 0.33930 0.34035 0.34162 0.34178 0.34187 Eigenvalues --- 0.34226 0.34230 0.34255 0.34439 0.34457 Eigenvalues --- 0.34577 0.35174 0.37569 0.37992 0.39848 Eigenvalues --- 0.39897 0.40281 0.40859 0.40987 0.41333 Eigenvalues --- 0.41718 0.41838 0.42545 0.42982 0.43210 Eigenvalues --- 0.43335 0.43390 0.43583 0.43786 0.44203 Eigenvalues --- 0.44325 0.45235 0.45660 0.45746 0.45884 Eigenvalues --- 0.45958 0.46060 0.46598 0.47637 0.48017 Eigenvalues --- 0.50936 0.52282 0.53090 0.54350 0.54838 Eigenvalues --- 0.56734 0.57589 0.57656 0.57736 0.57809 Eigenvalues --- 0.58004 0.58135 0.58197 0.58512 0.62010 Eigenvalues --- 0.66794 0.79294 0.96081 0.96909 1.00622 Eigenvalues --- 1.01213 1.99387 3.52846 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-6.83407218D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.32D-05 SmlDif= 1.00D-05 RMS Error= 0.1633192636D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.79746 0.54890 -0.33122 -0.17326 0.15811 Iteration 1 RMS(Cart)= 0.00573190 RMS(Int)= 0.00000757 Iteration 2 RMS(Cart)= 0.00001206 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 ITry= 1 IFail=0 DXMaxC= 3.30D-02 DCOld= 1.00D+10 DXMaxT= 3.45D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53912 0.00007 -0.00002 0.00000 -0.00001 2.53911 R2 2.58969 -0.00013 0.00001 -0.00023 -0.00022 2.58946 R3 2.85514 0.00014 0.00003 0.00018 0.00021 2.85535 R4 2.87852 -0.00006 0.00016 -0.00014 0.00002 2.87854 R5 2.06573 0.00005 0.00004 -0.00001 0.00003 2.06576 R6 2.72198 -0.00016 -0.00005 -0.00021 -0.00027 2.72172 R7 2.64116 -0.00008 0.00011 -0.00005 0.00005 2.64122 R8 2.92679 0.00000 0.00007 0.00011 0.00018 2.92697 R9 2.07169 0.00001 0.00002 -0.00003 -0.00001 2.07168 R10 2.70861 0.00003 -0.00002 -0.00003 -0.00005 2.70856 R11 2.84530 -0.00005 0.00002 -0.00001 0.00001 2.84531 R12 2.07691 -0.00001 0.00002 -0.00006 -0.00004 2.07687 R13 2.69108 0.00012 -0.00007 0.00005 -0.00001 2.69107 R14 2.04874 0.00002 0.00003 0.00000 0.00003 2.04877 R15 2.73889 0.00002 0.00013 0.00018 0.00032 2.73921 R16 1.83332 -0.00006 -0.00003 -0.00002 -0.00005 1.83327 R17 1.83342 -0.00003 -0.00003 -0.00001 -0.00004 1.83338 R18 2.53446 -0.00007 -0.00003 -0.00010 -0.00013 2.53433 R19 2.28688 0.00014 0.00004 -0.00011 -0.00007 2.28681 R20 2.71954 -0.00011 -0.00008 -0.00014 -0.00022 2.71932 R21 2.06161 0.00001 0.00001 0.00000 0.00001 2.06161 R22 2.06433 0.00003 0.00003 0.00001 0.00003 2.06437 R23 2.06613 0.00001 0.00000 0.00002 0.00002 2.06615 R24 2.93779 0.00004 0.00011 -0.00013 -0.00002 2.93777 R25 2.06457 0.00003 0.00004 -0.00004 0.00000 2.06457 R26 2.68605 -0.00021 0.00004 -0.00023 -0.00020 2.68585 R27 2.90281 -0.00003 0.00006 -0.00008 -0.00002 2.90279 R28 2.92107 -0.00003 0.00009 -0.00034 -0.00025 2.92082 R29 2.06251 0.00013 0.00003 0.00007 0.00009 2.06260 R30 2.71373 -0.00018 -0.00005 -0.00012 -0.00017 2.71356 R31 2.62518 -0.00012 0.00016 -0.00029 -0.00014 2.62505 R32 2.91437 0.00003 0.00009 0.00017 0.00027 2.91464 R33 2.06500 0.00003 0.00002 -0.00002 0.00000 2.06500 R34 2.67912 -0.00015 -0.00003 0.00009 0.00007 2.67919 R35 2.89605 -0.00002 0.00014 0.00013 0.00027 2.89632 R36 2.08432 0.00001 0.00003 -0.00001 0.00002 2.08434 R37 2.67536 0.00000 0.00000 -0.00015 -0.00015 2.67521 R38 2.07015 0.00000 0.00003 -0.00008 -0.00005 2.07011 R39 2.74474 -0.00018 0.00014 -0.00006 0.00008 2.74483 R40 1.83583 -0.00003 -0.00003 -0.00003 -0.00007 1.83576 R41 1.83914 -0.00002 -0.00003 -0.00006 -0.00010 1.83904 R42 2.51212 0.00009 0.00002 -0.00008 -0.00006 2.51206 R43 2.30416 0.00016 0.00001 0.00003 0.00004 2.30420 R44 2.73461 0.00001 -0.00002 0.00002 0.00000 2.73460 R45 2.91129 -0.00030 0.00015 -0.00012 0.00003 2.91133 R46 2.07595 -0.00002 0.00006 -0.00004 0.00002 2.07597 R47 2.66992 0.00019 0.00003 0.00000 0.00003 2.66995 R48 2.90503 -0.00004 -0.00004 0.00027 0.00022 2.90526 R49 2.88794 0.00004 0.00005 0.00009 0.00013 2.88807 R50 2.06834 0.00009 0.00007 0.00001 0.00008 2.06843 R51 2.73743 -0.00008 -0.00009 -0.00048 -0.00056 2.73687 R52 2.63301 -0.00006 0.00002 0.00009 0.00010 2.63312 R53 2.92521 0.00006 0.00004 -0.00008 -0.00004 2.92517 R54 2.07512 0.00003 0.00003 -0.00010 -0.00006 2.07505 R55 2.68392 -0.00005 -0.00004 0.00003 0.00000 2.68391 R56 2.91486 -0.00018 0.00006 -0.00003 0.00003 2.91489 R57 2.06927 0.00003 0.00004 -0.00004 0.00001 2.06928 R58 2.66170 0.00002 -0.00003 0.00002 -0.00001 2.66170 R59 2.06346 0.00008 0.00003 -0.00010 -0.00007 2.06339 R60 2.72929 0.00003 0.00006 -0.00022 -0.00016 2.72913 R61 1.83749 -0.00004 -0.00004 -0.00001 -0.00005 1.83743 R62 1.83561 0.00004 -0.00002 0.00000 -0.00002 1.83559 R63 2.49209 0.00023 0.00013 -0.00034 -0.00020 2.49189 R64 2.32461 0.00015 -0.00001 -0.00003 -0.00003 2.32458 R65 6.69536 0.00001 -0.00165 0.00526 0.00360 6.69896 R66 2.76731 -0.00008 -0.00003 -0.00011 -0.00014 2.76717 R67 4.90651 -0.00007 -0.00022 -0.00180 -0.00201 4.90451 R68 2.05690 0.00012 0.00006 -0.00007 -0.00001 2.05689 R69 2.05719 0.00003 0.00004 0.00001 0.00005 2.05725 R70 2.05966 -0.00021 -0.00010 0.00002 -0.00009 2.05957 R71 2.89363 -0.00002 0.00008 -0.00003 0.00005 2.89368 R72 2.08231 0.00001 0.00003 -0.00005 -0.00002 2.08229 R73 2.68750 -0.00001 0.00002 0.00009 0.00011 2.68761 R74 2.88883 0.00000 0.00000 -0.00006 -0.00005 2.88878 R75 2.90770 0.00012 0.00009 0.00001 0.00010 2.90780 R76 2.06869 0.00002 0.00005 0.00000 0.00004 2.06873 R77 2.67890 -0.00015 -0.00005 -0.00001 -0.00007 2.67883 R78 2.67390 -0.00004 -0.00004 -0.00011 -0.00014 2.67376 R79 2.91809 0.00002 0.00003 0.00003 0.00006 2.91816 R80 2.06871 0.00002 0.00004 -0.00001 0.00003 2.06873 R81 2.66416 -0.00008 -0.00007 -0.00006 -0.00013 2.66403 R82 2.90899 0.00010 0.00006 -0.00005 0.00001 2.90900 R83 2.07139 0.00005 0.00004 -0.00007 -0.00003 2.07136 R84 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-0.00104 -0.00085 -2.67194 D180 2.14947 -0.00012 0.00005 -0.00126 -0.00121 2.14826 D181 -2.03731 -0.00013 -0.00018 -0.00130 -0.00148 -2.03879 D182 0.05749 0.00005 0.00023 -0.00123 -0.00101 0.05649 D183 -0.06540 0.00024 -0.00023 0.00147 0.00124 -0.06415 D184 3.01596 0.00024 0.00003 -0.00055 -0.00052 3.01544 D185 2.55621 -0.00028 -0.00048 -0.00021 -0.00069 2.55552 D186 1.21685 0.00006 0.00031 0.00025 0.00056 1.21742 D187 -2.97821 -0.00001 0.00029 0.00011 0.00040 -2.97781 D188 -0.93401 0.00004 0.00030 -0.00030 0.00001 -0.93400 D189 -3.08106 0.00016 -0.00019 -0.00004 -0.00022 -3.08128 D190 1.12924 -0.00006 -0.00034 0.00008 -0.00026 1.12898 D191 -0.99370 -0.00002 -0.00029 -0.00004 -0.00034 -0.99403 D192 1.09886 0.00014 -0.00024 0.00001 -0.00023 1.09863 D193 -0.97402 -0.00008 -0.00040 0.00013 -0.00027 -0.97429 D194 -3.09696 -0.00004 -0.00035 0.00000 -0.00035 -3.09731 D195 -1.03876 0.00012 -0.00026 0.00017 -0.00010 -1.03886 D196 -3.11164 -0.00010 -0.00042 0.00029 -0.00013 -3.11178 D197 1.04860 -0.00006 -0.00037 0.00016 -0.00021 1.04839 D198 1.03586 0.00007 -0.00006 0.00004 -0.00002 1.03584 D199 -1.04826 0.00000 -0.00012 -0.00001 -0.00013 -1.04839 D200 -3.08739 -0.00007 -0.00010 -0.00002 -0.00011 -3.08751 D201 2.76768 0.00000 -0.00102 0.00054 -0.00048 2.76720 D202 -0.42612 0.00004 -0.00034 0.00167 0.00133 -0.42479 D203 -1.46208 -0.00004 -0.00104 0.00074 -0.00030 -1.46237 D204 1.62731 0.00000 -0.00036 0.00186 0.00151 1.62882 D205 0.60896 -0.00002 -0.00101 0.00066 -0.00035 0.60861 D206 -2.58484 0.00003 -0.00033 0.00179 0.00146 -2.58338 D207 2.96518 0.00000 -0.00002 0.00001 -0.00001 2.96517 D208 0.90087 -0.00001 -0.00016 0.00001 -0.00015 0.90072 D209 -1.12202 0.00001 -0.00003 -0.00006 -0.00009 -1.12211 D210 0.93266 0.00000 -0.00004 0.00014 0.00010 0.93276 D211 -1.13165 -0.00001 -0.00018 0.00014 -0.00004 -1.13169 D212 3.12865 0.00000 -0.00006 0.00007 0.00002 3.12867 D213 -1.21414 0.00004 0.00017 0.00001 0.00018 -1.21395 D214 3.00474 0.00003 0.00003 0.00001 0.00004 3.00479 D215 0.98186 0.00005 0.00016 -0.00005 0.00010 0.98196 D216 -1.01941 0.00001 0.00031 -0.00020 0.00011 -1.01930 D217 -3.11292 0.00001 0.00021 -0.00011 0.00011 -3.11282 D218 1.06660 0.00002 0.00024 -0.00017 0.00006 1.06666 D219 -2.91565 0.00002 0.00021 0.00009 0.00030 -2.91534 D220 -0.81832 0.00003 0.00038 0.00007 0.00045 -0.81788 D221 1.21835 -0.00001 0.00023 0.00010 0.00034 1.21868 D222 -0.88324 0.00006 -0.00046 -0.00003 -0.00049 -0.88373 D223 1.17874 0.00003 -0.00051 0.00005 -0.00046 1.17828 D224 -3.06340 -0.00005 -0.00083 0.00003 -0.00079 -3.06419 D225 1.17425 0.00007 -0.00036 -0.00020 -0.00056 1.17370 D226 -3.04696 0.00003 -0.00041 -0.00012 -0.00052 -3.04748 D227 -1.00591 -0.00005 -0.00073 -0.00014 -0.00086 -1.00677 D228 -3.05375 0.00005 -0.00043 -0.00009 -0.00052 -3.05427 D229 -0.99177 0.00002 -0.00048 0.00000 -0.00049 -0.99226 D230 1.04927 -0.00006 -0.00080 -0.00002 -0.00082 1.04845 D231 -0.87397 -0.00003 -0.00040 0.00078 0.00037 -0.87360 D232 1.29426 -0.00002 -0.00051 0.00072 0.00021 1.29447 D233 -2.91258 -0.00002 -0.00042 0.00086 0.00044 -2.91214 D234 -1.16842 0.00014 0.00087 0.00006 0.00094 -1.16749 D235 0.90912 -0.00002 0.00066 -0.00006 0.00060 0.90973 D236 3.02845 -0.00005 0.00050 0.00003 0.00053 3.02897 D237 3.05091 0.00016 0.00097 0.00017 0.00114 3.05205 D238 -1.15473 0.00001 0.00076 0.00005 0.00081 -1.15392 D239 0.96459 -0.00002 0.00060 0.00013 0.00073 0.96532 D240 1.02446 0.00017 0.00122 0.00006 0.00128 1.02575 D241 3.10201 0.00001 0.00101 -0.00006 0.00095 3.10296 D242 -1.06185 -0.00001 0.00085 0.00002 0.00087 -1.06098 D243 1.37134 -0.00001 -0.00025 -0.00265 -0.00291 1.36843 D244 -0.79714 -0.00004 -0.00044 -0.00267 -0.00311 -0.80024 D245 -2.84665 -0.00005 -0.00040 -0.00282 -0.00322 -2.84987 D246 3.10877 0.00001 0.00029 0.00075 0.00104 3.10981 D247 0.02026 -0.00003 -0.00040 -0.00039 -0.00080 0.01946 D248 -1.05334 -0.00001 -0.00004 -0.00010 -0.00013 -1.05347 D249 1.05657 0.00000 0.00004 -0.00014 -0.00010 1.05647 D250 3.14151 0.00000 0.00000 -0.00011 -0.00011 3.14140 Item Value Threshold Converged? Maximum Force 0.000978 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.033046 0.001800 NO RMS Displacement 0.005732 0.001200 NO Predicted change in Energy=-6.774031D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:11:29 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.525438 0.468484 1.921965 2 6 0 -4.748418 -0.518871 -0.221613 3 6 0 -6.088639 0.185679 -0.388117 4 6 0 -6.814158 0.147736 0.979810 5 6 0 -5.856061 0.434351 2.105398 6 1 0 -6.695693 -0.357361 -1.121901 7 1 0 -7.601120 0.914759 0.964539 8 1 0 -6.269271 0.583722 3.096534 9 1 0 -4.907355 -1.521519 0.183876 10 8 0 -3.937592 0.223874 0.708588 11 8 0 -3.996409 -0.551467 -1.399284 12 8 0 -5.837122 1.528949 -0.820243 13 1 0 -6.692361 1.945710 -1.010034 14 8 0 -7.488586 -1.096793 1.135421 15 1 0 -6.940650 -1.684313 1.679331 16 6 0 -3.473858 0.607176 2.998079 17 8 0 -3.685545 1.413003 4.048987 18 8 0 -2.464733 -0.057510 2.932711 19 6 0 -4.588820 2.533188 4.046803 20 1 0 -4.087498 3.316936 4.616547 21 1 0 -4.797982 2.884797 3.033888 22 1 0 -5.521965 2.262852 4.548395 23 6 0 -2.569313 -1.515563 -3.094604 24 6 0 -0.922436 -0.740005 -1.508935 25 6 0 -1.389425 -1.642765 -0.344494 26 6 0 -2.542805 -2.537971 -0.841675 27 6 0 -3.446735 -1.815833 -1.846907 28 1 0 -2.619589 -2.382154 -3.758005 29 1 0 -1.758752 -1.010242 0.466443 30 1 0 -2.087018 -3.368650 -1.406302 31 1 0 -4.280337 -2.467064 -2.131552 32 1 0 -1.458476 0.210049 -1.471603 33 8 0 -1.193058 -1.358817 -2.776137 34 8 0 0.449224 -0.531511 -1.440229 35 8 0 -0.376096 -2.440312 0.244697 36 1 0 0.181035 -2.816851 -0.456387 37 8 0 -3.318041 -3.049807 0.226559 38 1 0 -2.693289 -3.397700 0.886663 39 6 0 -3.088370 -0.295912 -3.870881 40 8 0 -3.940939 -0.671492 -4.819124 41 8 0 -2.766536 0.858018 -3.643655 42 6 0 1.340106 1.684812 -1.030081 43 6 0 3.241228 0.170137 -0.666483 44 6 0 3.473429 0.298687 -2.171562 45 6 0 2.153670 0.273886 -2.980094 46 6 0 0.940639 0.660428 -2.109217 47 1 0 1.671197 2.593971 -1.550300 48 1 0 4.093154 -0.547476 -2.496691 49 1 0 2.273918 1.047518 -3.745659 50 1 0 0.147365 1.071339 -2.737003 51 1 0 2.811057 -0.801679 -0.404569 52 8 0 2.366492 1.216641 -0.179449 53 8 0 4.470273 0.352730 -0.035903 54 8 0 4.088803 1.547482 -2.452592 55 1 0 4.850299 1.627978 -1.853372 56 8 0 1.923866 -0.939986 -3.656557 57 1 0 1.409671 -1.508856 -3.060308 58 6 0 0.069844 2.084787 -0.261940 59 8 0 -0.210956 1.727528 0.975945 60 8 0 -0.768490 2.737018 -0.882400 61 6 0 0.553069 0.837805 1.852813 62 1 0 1.486900 1.308162 2.155248 63 1 0 -0.116034 0.688645 2.698513 64 1 0 0.732599 -0.112597 1.350476 65 6 0 5.822639 -1.140660 1.302958 66 6 0 7.346217 0.583004 1.894728 67 6 0 6.240194 1.650873 1.958673 68 6 0 4.876843 0.992148 2.261952 69 6 0 4.629354 -0.181068 1.296554 70 1 0 5.892792 -1.586636 2.308126 71 1 0 6.182223 2.132480 0.977286 72 1 0 4.905221 0.594858 3.283143 73 1 0 3.720327 -0.718948 1.582629 74 1 0 8.274380 1.014599 1.506577 75 8 0 7.034663 -0.464632 0.992001 76 8 0 7.516935 0.114524 3.218849 77 1 0 8.336429 -0.404000 3.259187 78 8 0 6.582199 2.662962 2.878504 79 1 0 6.840320 2.212660 3.701113 80 8 0 3.807293 1.916947 2.233067 81 1 0 3.589607 2.079568 1.297002 82 6 0 5.620832 -2.294147 0.320312 83 8 0 6.773040 -2.863567 -0.032702 84 8 0 4.523656 -2.673028 -0.044185 85 6 0 6.668333 -3.989379 -0.928149 86 1 0 6.078646 -4.786612 -0.469142 87 1 0 6.197007 -3.684865 -1.865684 88 1 0 7.693159 -4.315831 -1.100604 89 6 0 -4.512019 0.373570 -5.641184 90 1 0 -3.716444 0.944953 -6.123321 91 1 0 -5.121476 -0.144088 -6.379893 92 1 0 -5.128532 1.037744 -5.030341 93 19 0 -3.273274 2.318174 -1.417644 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0857928 0.0295916 0.0263667 Leave Link 202 at Thu Oct 23 06:11:29 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9045.5801533800 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:11:29 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= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 759 776 791 793 797 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:11:32 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:11:32 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= -0.000236 -0.000891 0.000172 Rot= 1.000000 -0.000060 0.000039 -0.000034 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.86200826830 Leave Link 401 at Thu Oct 23 06:11:51 2014, MaxMem= 1048576000 cpu: 151.6 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07355685494 DIIS: error= 1.52D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07355685494 IErMin= 1 ErrMin= 1.52D-04 ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-05 BMatP= 6.71D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.879 Goal= None Shift= 0.000 DSYEVD-2 returned Info= 391611 IAlg= 4 N= 883 NDim= 883 NE2= 1184848 trying DSYEV. RMSDP=1.56D-05 MaxDP=1.17D-03 OVMax= 1.76D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.56D-05 CP: 1.00D+00 E= -3496.07367931205 Delta-E= -0.000122457110 Rises=F Damp=F DIIS: error= 2.34D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07367931205 IErMin= 2 ErrMin= 2.34D-05 ErrMax= 2.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-06 BMatP= 6.71D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.518D-01 0.105D+01 Coeff: -0.518D-01 0.105D+01 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=3.50D-06 MaxDP=2.30D-04 DE=-1.22D-04 OVMax= 3.99D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.39D-06 CP: 1.00D+00 1.06D+00 E= -3496.07367906565 Delta-E= 0.000000246397 Rises=F Damp=F DIIS: error= 3.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07367931205 IErMin= 2 ErrMin= 2.34D-05 ErrMax= 3.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-06 BMatP= 1.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-01 0.646D+00 0.400D+00 Coeff: -0.469D-01 0.646D+00 0.400D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=2.18D-04 DE= 2.46D-07 OVMax= 3.69D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.06D-07 CP: 1.00D+00 1.08D+00 4.70D-01 E= -3496.07368116676 Delta-E= -0.000002101115 Rises=F Damp=F DIIS: error= 9.00D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07368116676 IErMin= 4 ErrMin= 9.00D-06 ErrMax= 9.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 1.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-01 0.228D+00 0.217D+00 0.573D+00 Coeff: -0.187D-01 0.228D+00 0.217D+00 0.573D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=4.78D-07 MaxDP=8.20D-05 DE=-2.10D-06 OVMax= 1.15D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.85D-07 CP: 1.00D+00 1.08D+00 4.96D-01 7.06D-01 E= -3496.07368125313 Delta-E= -0.000000086362 Rises=F Damp=F DIIS: error= 3.77D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07368125313 IErMin= 5 ErrMin= 3.77D-06 ErrMax= 3.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-08 BMatP= 1.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.650D-02 0.721D-01 0.946D-01 0.378D+00 0.461D+00 Coeff: -0.650D-02 0.721D-01 0.946D-01 0.378D+00 0.461D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=2.03D-07 MaxDP=2.63D-05 DE=-8.64D-08 OVMax= 4.08D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.16D-07 CP: 1.00D+00 1.08D+00 5.06D-01 7.78D-01 6.09D-01 E= -3496.07368127980 Delta-E= -0.000000026677 Rises=F Damp=F DIIS: error= 7.12D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07368127980 IErMin= 6 ErrMin= 7.12D-07 ErrMax= 7.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 3.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-03 0.255D-02 0.160D-01 0.101D+00 0.213D+00 0.667D+00 Coeff: -0.553D-03 0.255D-02 0.160D-01 0.101D+00 0.213D+00 0.667D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=5.55D-08 MaxDP=6.57D-06 DE=-2.67D-08 OVMax= 7.07D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.70D-08 CP: 1.00D+00 1.08D+00 5.11D-01 7.90D-01 6.50D-01 CP: 7.27D-01 E= -3496.07368128104 Delta-E= -0.000000001237 Rises=F Damp=F DIIS: error= 3.93D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07368128104 IErMin= 7 ErrMin= 3.93D-07 ErrMax= 3.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-10 BMatP= 1.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-03-0.583D-02 0.319D-03 0.241D-01 0.827D-01 0.396D+00 Coeff-Com: 0.503D+00 Coeff: 0.300D-03-0.583D-02 0.319D-03 0.241D-01 0.827D-01 0.396D+00 Coeff: 0.503D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=2.26D-08 MaxDP=3.16D-06 DE=-1.24D-09 OVMax= 4.38D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.48D-08 CP: 1.00D+00 1.08D+00 5.11D-01 7.93D-01 6.58D-01 CP: 7.80D-01 5.87D-01 E= -3496.07368128087 Delta-E= 0.000000000175 Rises=F Damp=F DIIS: error= 2.28D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -3496.07368128104 IErMin= 8 ErrMin= 2.28D-07 ErrMax= 2.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-11 BMatP= 3.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-03-0.427D-02-0.201D-02 0.205D-02 0.250D-01 0.167D+00 Coeff-Com: 0.320D+00 0.492D+00 Coeff: 0.275D-03-0.427D-02-0.201D-02 0.205D-02 0.250D-01 0.167D+00 Coeff: 0.320D+00 0.492D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=8.62D-09 MaxDP=1.44D-06 DE= 1.75D-10 OVMax= 1.68D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.59D-09 CP: 1.00D+00 1.08D+00 5.10D-01 7.94D-01 6.62D-01 CP: 7.92D-01 6.67D-01 6.36D-01 E= -3496.07368128117 Delta-E= -0.000000000307 Rises=F Damp=F DIIS: error= 7.72D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07368128117 IErMin= 9 ErrMin= 7.72D-08 ErrMax= 7.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-12 BMatP= 4.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-03-0.153D-02-0.115D-02-0.240D-02 0.177D-02 0.361D-01 Coeff-Com: 0.109D+00 0.294D+00 0.564D+00 Coeff: 0.109D-03-0.153D-02-0.115D-02-0.240D-02 0.177D-02 0.361D-01 Coeff: 0.109D+00 0.294D+00 0.564D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=2.96D-09 MaxDP=3.87D-07 DE=-3.07D-10 OVMax= 5.34D-07 SCF Done: E(RB3LYP) = -3496.07368128 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0075 KE= 3.470116809087D+03 PE=-2.626314172369D+04 EE= 1.025137107994D+04 Leave Link 502 at Thu Oct 23 06:15:49 2014, MaxMem= 1048576000 cpu: 1893.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 06:15:50 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 Thu Oct 23 06:15:50 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 Thu Oct 23 06:17:10 2014, MaxMem= 1048576000 cpu: 643.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.53190281D+00 1.59415568D-01-1.46604075D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045265 -0.000127325 -0.000251451 2 6 0.000216247 0.000140068 0.000116857 3 6 -0.000027172 0.000008105 -0.000040639 4 6 0.000107916 0.000039401 -0.000019536 5 6 -0.000115624 -0.000004219 0.000018034 6 1 -0.000010024 -0.000047213 0.000021586 7 1 0.000010578 -0.000005077 -0.000037207 8 1 0.000005255 0.000027622 0.000023759 9 1 0.000013233 -0.000004907 0.000006715 10 8 -0.000141931 -0.000142091 0.000146936 11 8 -0.000081794 0.000196079 -0.000226571 12 8 0.000130257 0.000091155 -0.000064300 13 1 0.000010741 -0.000056299 0.000036496 14 8 -0.000057386 -0.000143935 0.000044513 15 1 -0.000004878 0.000019914 -0.000000499 16 6 -0.000011242 0.000454080 -0.000071479 17 8 0.000090269 -0.000011416 0.000072621 18 8 0.000052031 -0.000285530 0.000093237 19 6 -0.000054755 -0.000118253 -0.000017736 20 1 -0.000014988 0.000016609 0.000022593 21 1 0.000006077 0.000000101 -0.000014302 22 1 -0.000008254 -0.000003511 -0.000002172 23 6 0.000246718 0.000195457 0.000048304 24 6 0.000097964 0.000131220 -0.000177461 25 6 0.000156668 -0.000049032 0.000079753 26 6 -0.000096401 0.000035646 0.000034282 27 6 -0.000019797 -0.000056075 0.000031471 28 1 0.000000359 -0.000042269 -0.000024961 29 1 -0.000005530 0.000045070 0.000021692 30 1 -0.000036327 -0.000016272 -0.000014725 31 1 0.000014572 -0.000047216 0.000038237 32 1 -0.000107014 0.000012203 0.000024708 33 8 -0.000032632 0.000034506 -0.000009468 34 8 -0.000004822 -0.000213941 -0.000042448 35 8 -0.000127421 0.000078297 -0.000090154 36 1 -0.000007125 0.000005571 -0.000013096 37 8 0.000000824 -0.000166905 -0.000025575 38 1 0.000005159 0.000096794 0.000070531 39 6 -0.000209573 -0.000204642 0.000257164 40 8 0.000000146 0.000034010 -0.000084167 41 8 0.000152155 0.000084620 -0.000061668 42 6 -0.000212680 -0.000070070 -0.000428574 43 6 0.000059615 0.000219808 0.000231392 44 6 0.000016524 0.000058449 -0.000040690 45 6 -0.000084626 -0.000013517 0.000104253 46 6 0.000081698 0.000084060 0.000087395 47 1 -0.000002934 0.000008408 0.000007705 48 1 0.000017951 -0.000049843 -0.000004395 49 1 0.000012377 0.000039439 0.000010451 50 1 -0.000100016 -0.000010235 -0.000036514 51 1 0.000025901 -0.000080744 -0.000001979 52 8 0.000085130 -0.000000347 -0.000011449 53 8 0.000095640 -0.000240685 -0.000240316 54 8 -0.000036926 -0.000002828 0.000077096 55 1 -0.000002177 -0.000014496 -0.000030428 56 8 0.000022557 -0.000004288 -0.000007480 57 1 -0.000043344 -0.000006837 0.000022306 58 6 0.000127422 -0.000354040 0.000144190 59 8 -0.000051199 0.000098122 0.000497044 60 8 -0.000095388 0.000196501 -0.000149367 61 6 -0.000029145 -0.000346926 -0.000220501 62 1 0.000122653 0.000059860 -0.000002273 63 1 -0.000088351 0.000113919 -0.000006654 64 1 0.000058487 0.000190293 0.000080710 65 6 0.000055922 0.000001576 -0.000009966 66 6 0.000005972 -0.000091841 -0.000072969 67 6 -0.000066516 0.000079198 0.000074439 68 6 -0.000080973 0.000001699 -0.000074590 69 6 -0.000100322 0.000244258 0.000072518 70 1 -0.000001728 -0.000005260 0.000024368 71 1 -0.000029689 0.000034293 -0.000001129 72 1 0.000031863 0.000009234 0.000050448 73 1 -0.000014876 -0.000049781 -0.000022211 74 1 -0.000002176 0.000013877 -0.000019797 75 8 0.000074937 0.000030953 0.000117801 76 8 0.000000250 -0.000084721 -0.000033276 77 1 -0.000018377 0.000035120 0.000011125 78 8 0.000076312 -0.000036876 -0.000027082 79 1 -0.000056670 0.000015658 -0.000025314 80 8 -0.000010935 -0.000043912 0.000012610 81 1 0.000032451 -0.000021500 0.000095216 82 6 -0.000074394 0.000082848 -0.000138420 83 8 0.000028492 -0.000079621 -0.000033868 84 8 0.000028375 0.000009326 0.000081468 85 6 -0.000008440 0.000023926 0.000034184 86 1 0.000003985 -0.000005237 -0.000003327 87 1 -0.000001178 0.000003708 -0.000002978 88 1 0.000004319 0.000001751 0.000001184 89 6 0.000013195 -0.000006077 -0.000034716 90 1 -0.000006698 -0.000004644 0.000000392 91 1 -0.000004640 0.000004874 -0.000008683 92 1 -0.000006730 -0.000010301 -0.000000900 93 19 -0.000038642 -0.000026928 -0.000068324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497044 RMS 0.000100974 Leave Link 716 at Thu Oct 23 06:17:10 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 0.000891296 RMS 0.000078685 Search for a local minimum. Step number 37 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .78685D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 22 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= -8.93D-06 DEPred=-6.77D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-02 DXNew= 5.8013D-01 8.0457D-02 Trust test= 1.32D+00 RLast= 2.68D-02 DXMaxT set to 3.45D-01 ITU= 1 1 1 1 1 1 0 1 0 1 0 1 0 -1 -1 1 1 1 0 1 ITU= 0 -1 1 0 -1 0 -1 1 1 0 -1 0 0 0 -1 1 0 Eigenvalues --- 0.00135 0.00307 0.00339 0.00355 0.00439 Eigenvalues --- 0.00498 0.00503 0.00630 0.00651 0.00708 Eigenvalues --- 0.00818 0.00852 0.00981 0.01104 0.01119 Eigenvalues --- 0.01290 0.01309 0.01423 0.01491 0.01496 Eigenvalues --- 0.01503 0.01513 0.01518 0.01556 0.01609 Eigenvalues --- 0.01683 0.01694 0.01701 0.01717 0.01739 Eigenvalues --- 0.01874 0.01913 0.01959 0.02085 0.02215 Eigenvalues --- 0.02263 0.02305 0.02493 0.02687 0.02824 Eigenvalues --- 0.02988 0.03145 0.03236 0.03336 0.03404 Eigenvalues --- 0.03613 0.03793 0.04076 0.04213 0.04251 Eigenvalues --- 0.04290 0.04374 0.04486 0.04556 0.04566 Eigenvalues --- 0.04651 0.04668 0.04777 0.04810 0.04890 Eigenvalues --- 0.04939 0.05010 0.05123 0.05175 0.05213 Eigenvalues --- 0.05288 0.05326 0.05416 0.05549 0.05657 Eigenvalues --- 0.05706 0.05774 0.05818 0.06047 0.06110 Eigenvalues --- 0.06276 0.06441 0.06473 0.06572 0.06709 Eigenvalues --- 0.06802 0.06899 0.06926 0.07029 0.07092 Eigenvalues --- 0.07114 0.07231 0.07283 0.07320 0.07576 Eigenvalues --- 0.07728 0.07806 0.07970 0.08249 0.08636 Eigenvalues --- 0.08722 0.09203 0.09646 0.09719 0.10186 Eigenvalues --- 0.10243 0.10328 0.10366 0.10536 0.10669 Eigenvalues --- 0.10779 0.10782 0.10816 0.11112 0.11323 Eigenvalues --- 0.11428 0.11797 0.11937 0.12340 0.13029 Eigenvalues --- 0.14577 0.14776 0.15367 0.15439 0.15774 Eigenvalues --- 0.15872 0.15967 0.15986 0.15993 0.15998 Eigenvalues --- 0.15999 0.16001 0.16004 0.16007 0.16007 Eigenvalues --- 0.16021 0.16022 0.16034 0.16047 0.16061 Eigenvalues --- 0.16092 0.16166 0.16198 0.16257 0.16396 Eigenvalues --- 0.16825 0.17014 0.17480 0.17931 0.18064 Eigenvalues --- 0.18400 0.18694 0.18945 0.19327 0.19450 Eigenvalues --- 0.19653 0.20143 0.20187 0.20348 0.20749 Eigenvalues --- 0.21434 0.22054 0.22531 0.23301 0.23611 Eigenvalues --- 0.23938 0.24391 0.24544 0.24687 0.24888 Eigenvalues --- 0.24982 0.25016 0.25043 0.25091 0.25164 Eigenvalues --- 0.25328 0.25502 0.25787 0.26026 0.26050 Eigenvalues --- 0.26296 0.26406 0.26611 0.26728 0.27030 Eigenvalues --- 0.27316 0.27406 0.28261 0.28524 0.28749 Eigenvalues --- 0.29281 0.29636 0.30090 0.30961 0.31242 Eigenvalues --- 0.31266 0.31418 0.31501 0.31601 0.31626 Eigenvalues --- 0.31648 0.31715 0.31776 0.31830 0.31896 Eigenvalues --- 0.31917 0.31930 0.31986 0.32000 0.32036 Eigenvalues --- 0.32094 0.32142 0.33233 0.33760 0.33790 Eigenvalues --- 0.34035 0.34059 0.34163 0.34178 0.34215 Eigenvalues --- 0.34226 0.34230 0.34256 0.34444 0.34459 Eigenvalues --- 0.34940 0.36546 0.37690 0.37991 0.39729 Eigenvalues --- 0.39893 0.40317 0.40766 0.41021 0.41424 Eigenvalues --- 0.41673 0.41802 0.42504 0.42876 0.43306 Eigenvalues --- 0.43350 0.43416 0.43540 0.43785 0.44133 Eigenvalues --- 0.44613 0.45212 0.45648 0.45879 0.45929 Eigenvalues --- 0.46005 0.46136 0.46681 0.47407 0.47963 Eigenvalues --- 0.51797 0.52410 0.53127 0.54452 0.54909 Eigenvalues --- 0.56811 0.57642 0.57704 0.57761 0.57847 Eigenvalues --- 0.57998 0.58130 0.58186 0.58494 0.60822 Eigenvalues --- 0.67563 0.80181 0.94403 0.96536 0.96921 Eigenvalues --- 1.01556 2.15001 3.45104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-4.98898373D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 8.55D-06 SmlDif= 1.00D-05 RMS Error= 0.2066534017D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.55020 -0.13010 -0.20943 -0.29194 0.08127 Iteration 1 RMS(Cart)= 0.01496330 RMS(Int)= 0.00006413 Iteration 2 RMS(Cart)= 0.00010640 RMS(Int)= 0.00001128 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001128 ITry= 1 IFail=0 DXMaxC= 6.73D-02 DCOld= 1.00D+10 DXMaxT= 3.45D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53911 0.00007 -0.00007 0.00005 -0.00002 2.53909 R2 2.58946 -0.00011 -0.00015 -0.00037 -0.00052 2.58894 R3 2.85535 0.00011 0.00001 0.00008 0.00009 2.85544 R4 2.87854 -0.00013 0.00014 -0.00011 0.00003 2.87856 R5 2.06576 0.00000 0.00001 0.00003 0.00004 2.06580 R6 2.72172 -0.00010 -0.00003 -0.00011 -0.00014 2.72158 R7 2.64122 -0.00006 -0.00001 -0.00003 -0.00003 2.64119 R8 2.92697 -0.00004 0.00022 0.00009 0.00032 2.92728 R9 2.07168 0.00001 -0.00004 0.00003 -0.00001 2.07167 R10 2.70856 0.00007 -0.00006 0.00004 -0.00002 2.70854 R11 2.84531 -0.00006 0.00004 -0.00010 -0.00006 2.84524 R12 2.07687 -0.00001 -0.00002 0.00003 0.00002 2.07688 R13 2.69107 0.00014 -0.00011 0.00018 0.00007 2.69114 R14 2.04877 0.00002 0.00007 0.00012 0.00019 2.04896 R15 2.73921 -0.00004 0.00024 0.00022 0.00046 2.73967 R16 1.83327 -0.00004 -0.00003 -0.00008 -0.00011 1.83316 R17 1.83338 -0.00002 -0.00005 -0.00009 -0.00014 1.83324 R18 2.53433 -0.00002 -0.00012 -0.00005 -0.00017 2.53416 R19 2.28681 0.00019 -0.00018 0.00010 -0.00008 2.28673 R20 2.71932 -0.00003 -0.00015 -0.00007 -0.00022 2.71910 R21 2.06161 0.00002 0.00000 0.00008 0.00009 2.06170 R22 2.06437 0.00001 0.00002 0.00004 0.00007 2.06444 R23 2.06615 0.00001 0.00001 0.00001 0.00002 2.06617 R24 2.93777 -0.00004 -0.00020 -0.00001 -0.00021 2.93756 R25 2.06457 0.00005 -0.00002 0.00008 0.00007 2.06464 R26 2.68585 -0.00022 -0.00014 -0.00035 -0.00049 2.68536 R27 2.90279 -0.00009 -0.00004 -0.00011 -0.00015 2.90264 R28 2.92082 -0.00002 -0.00046 -0.00048 -0.00094 2.91988 R29 2.06260 0.00006 0.00003 0.00018 0.00022 2.06282 R30 2.71356 -0.00009 0.00006 -0.00020 -0.00014 2.71343 R31 2.62505 -0.00022 -0.00005 -0.00023 -0.00028 2.62477 R32 2.91464 0.00000 0.00035 0.00046 0.00080 2.91544 R33 2.06500 0.00004 -0.00005 0.00010 0.00005 2.06505 R34 2.67919 -0.00019 0.00022 -0.00019 0.00003 2.67922 R35 2.89632 -0.00004 0.00036 0.00040 0.00075 2.89707 R36 2.08434 0.00000 0.00000 0.00005 0.00004 2.08438 R37 2.67521 0.00006 -0.00016 0.00003 -0.00013 2.67508 R38 2.07011 0.00001 -0.00007 0.00002 -0.00004 2.07006 R39 2.74483 -0.00014 0.00015 -0.00014 0.00002 2.74484 R40 1.83576 0.00000 -0.00007 -0.00007 -0.00014 1.83561 R41 1.83904 0.00002 -0.00013 -0.00007 -0.00020 1.83884 R42 2.51206 0.00009 -0.00015 0.00000 -0.00015 2.51191 R43 2.30420 0.00011 -0.00001 0.00014 0.00014 2.30433 R44 2.73460 0.00002 0.00001 -0.00001 0.00000 2.73460 R45 2.91133 -0.00014 0.00024 -0.00074 -0.00050 2.91083 R46 2.07597 0.00000 0.00005 0.00004 0.00009 2.07606 R47 2.66995 0.00016 -0.00012 0.00024 0.00011 2.67007 R48 2.90526 0.00011 0.00029 0.00036 0.00065 2.90590 R49 2.88807 -0.00002 0.00006 0.00006 0.00012 2.88819 R50 2.06843 0.00006 -0.00003 0.00019 0.00015 2.06858 R51 2.73687 -0.00001 -0.00051 -0.00031 -0.00082 2.73605 R52 2.63312 -0.00010 0.00023 -0.00007 0.00016 2.63328 R53 2.92517 -0.00001 -0.00004 0.00007 0.00003 2.92521 R54 2.07505 0.00005 -0.00010 0.00008 -0.00002 2.07503 R55 2.68391 -0.00004 0.00007 -0.00006 0.00000 2.68392 R56 2.91489 -0.00014 0.00016 -0.00002 0.00014 2.91503 R57 2.06928 0.00002 -0.00004 0.00007 0.00004 2.06931 R58 2.66170 0.00001 -0.00005 -0.00006 -0.00011 2.66159 R59 2.06339 0.00009 -0.00017 0.00012 -0.00004 2.06335 R60 2.72913 0.00004 -0.00020 -0.00006 -0.00025 2.72887 R61 1.83743 -0.00002 -0.00003 -0.00008 -0.00011 1.83732 R62 1.83559 0.00004 -0.00005 -0.00002 -0.00007 1.83551 R63 2.49189 0.00029 -0.00060 -0.00003 -0.00063 2.49126 R64 2.32458 0.00024 -0.00005 0.00028 0.00030 2.32488 R65 6.69896 0.00006 0.00853 0.00566 0.01409 6.71305 R66 2.76717 -0.00007 -0.00022 -0.00026 -0.00048 2.76669 R67 4.90451 -0.00001 -0.00330 -0.00306 -0.00627 4.89824 R68 2.05689 0.00013 -0.00013 0.00025 0.00012 2.05702 R69 2.05725 0.00003 0.00003 0.00007 0.00009 2.05734 R70 2.05957 -0.00019 0.00004 -0.00022 -0.00018 2.05939 R71 2.89368 0.00003 -0.00004 0.00012 0.00008 2.89376 R72 2.08229 0.00002 -0.00004 0.00005 0.00001 2.08230 R73 2.68761 -0.00002 0.00019 0.00009 0.00028 2.68789 R74 2.88878 0.00002 -0.00004 0.00000 -0.00004 2.88874 R75 2.90780 0.00010 -0.00009 0.00034 0.00025 2.90804 R76 2.06873 0.00001 0.00004 0.00008 0.00011 2.06884 R77 2.67883 -0.00011 0.00005 -0.00014 -0.00009 2.67874 R78 2.67376 -0.00001 -0.00014 -0.00008 -0.00022 2.67354 R79 2.91816 0.00000 0.00010 -0.00002 0.00008 2.91823 R80 2.06873 0.00002 0.00001 0.00007 0.00008 2.06881 R81 2.66403 -0.00005 -0.00008 -0.00014 -0.00022 2.66381 R82 2.90900 0.00000 0.00010 -0.00013 -0.00004 2.90896 R83 2.07136 0.00004 -0.00009 0.00007 -0.00002 2.07134 R84 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0.00181 0.25389 D162 -1.71494 0.00001 0.00126 0.00030 0.00155 -1.71338 D163 0.31931 0.00001 0.00152 0.00022 0.00174 0.32105 D164 2.35509 0.00003 0.00152 0.00006 0.00158 2.35667 D165 0.87497 0.00000 -0.00049 0.00061 0.00012 0.87509 D166 3.00153 0.00003 -0.00054 0.00032 -0.00022 3.00130 D167 -1.22066 0.00002 -0.00075 0.00038 -0.00037 -1.22103 D168 -1.50475 -0.00005 -0.00087 0.00075 -0.00013 -1.50487 D169 0.56802 0.00003 -0.00155 -0.00002 -0.00156 0.56645 D170 2.69455 0.00003 -0.00112 0.00046 -0.00066 2.69389 D171 2.77203 -0.00004 -0.00125 0.00085 -0.00040 2.77164 D172 -1.43839 0.00004 -0.00192 0.00009 -0.00184 -1.44022 D173 0.68814 0.00003 -0.00150 0.00057 -0.00093 0.68721 D174 0.73452 -0.00004 -0.00109 0.00093 -0.00016 0.73436 D175 2.80729 0.00004 -0.00176 0.00016 -0.00160 2.80569 D176 -1.34937 0.00003 -0.00133 0.00064 -0.00069 -1.35006 D177 1.59421 0.00004 -0.00162 0.00159 -0.00003 1.59418 D178 -0.62608 -0.00001 -0.00136 0.00147 0.00011 -0.62597 D179 -2.67194 0.00002 -0.00136 0.00147 0.00012 -2.67183 D180 2.14826 -0.00003 -0.00088 0.00184 0.00096 2.14922 D181 -2.03879 -0.00001 -0.00130 0.00143 0.00013 -2.03866 D182 0.05649 0.00008 -0.00138 0.00237 0.00099 0.05748 D183 -0.06415 0.00000 -0.00039 -0.00657 -0.00702 -0.07118 D184 3.01544 0.00013 -0.00133 -0.00075 -0.00216 3.01328 D185 2.55552 -0.00006 -0.00036 -0.00361 -0.00382 2.55169 D186 1.21742 0.00001 0.00014 0.00242 0.00257 1.21998 D187 -2.97781 -0.00005 0.00009 0.00223 0.00232 -2.97548 D188 -0.93400 0.00003 -0.00052 0.00209 0.00157 -0.93243 D189 -3.08128 0.00010 -0.00098 -0.00067 -0.00165 -3.08294 D190 1.12898 -0.00006 -0.00052 -0.00098 -0.00151 1.12748 D191 -0.99403 -0.00001 -0.00048 -0.00102 -0.00149 -0.99553 D192 1.09863 0.00010 -0.00082 -0.00077 -0.00159 1.09704 D193 -0.97429 -0.00006 -0.00036 -0.00108 -0.00144 -0.97573 D194 -3.09731 -0.00001 -0.00031 -0.00112 -0.00143 -3.09874 D195 -1.03886 0.00007 -0.00059 -0.00053 -0.00113 -1.03998 D196 -3.11178 -0.00008 -0.00013 -0.00085 -0.00098 -3.11276 D197 1.04839 -0.00004 -0.00009 -0.00088 -0.00097 1.04742 D198 1.03584 0.00003 0.00034 -0.00028 0.00005 1.03589 D199 -1.04839 0.00000 0.00041 -0.00055 -0.00013 -1.04852 D200 -3.08751 -0.00006 0.00061 -0.00068 -0.00007 -3.08758 D201 2.76720 0.00003 0.00165 -0.00036 0.00129 2.76849 D202 -0.42479 -0.00002 0.00223 -0.00174 0.00049 -0.42431 D203 -1.46237 0.00001 0.00205 -0.00009 0.00197 -1.46041 D204 1.62882 -0.00005 0.00263 -0.00147 0.00116 1.62998 D205 0.60861 0.00003 0.00179 0.00001 0.00180 0.61041 D206 -2.58338 -0.00003 0.00237 -0.00137 0.00100 -2.58238 D207 2.96517 0.00000 -0.00033 -0.00009 -0.00042 2.96475 D208 0.90072 0.00000 -0.00049 -0.00027 -0.00076 0.89996 D209 -1.12211 0.00001 -0.00053 -0.00027 -0.00079 -1.12290 D210 0.93276 0.00000 -0.00015 -0.00018 -0.00033 0.93243 D211 -1.13169 0.00000 -0.00031 -0.00036 -0.00067 -1.13236 D212 3.12867 0.00001 -0.00035 -0.00036 -0.00070 3.12797 D213 -1.21395 0.00003 -0.00022 0.00003 -0.00019 -1.21414 D214 3.00479 0.00002 -0.00037 -0.00016 -0.00053 3.00426 D215 0.98196 0.00004 -0.00041 -0.00015 -0.00056 0.98140 D216 -1.01930 0.00001 -0.00003 0.00081 0.00078 -1.01852 D217 -3.11282 0.00002 -0.00006 0.00070 0.00064 -3.11218 D218 1.06666 0.00002 0.00000 0.00075 0.00074 1.06741 D219 -2.91534 0.00003 -0.00047 0.00036 -0.00011 -2.91545 D220 -0.81788 0.00002 -0.00025 0.00038 0.00013 -0.81774 D221 1.21868 -0.00001 -0.00041 0.00016 -0.00025 1.21844 D222 -0.88373 0.00004 -0.00021 -0.00095 -0.00116 -0.88489 D223 1.17828 0.00002 0.00014 -0.00118 -0.00104 1.17725 D224 -3.06419 -0.00002 -0.00012 -0.00162 -0.00174 -3.06593 D225 1.17370 0.00005 -0.00033 -0.00079 -0.00112 1.17258 D226 -3.04748 0.00002 0.00003 -0.00102 -0.00100 -3.04848 D227 -1.00677 -0.00001 -0.00023 -0.00146 -0.00169 -1.00847 D228 -3.05427 0.00004 -0.00028 -0.00076 -0.00104 -3.05531 D229 -0.99226 0.00002 0.00007 -0.00099 -0.00092 -0.99318 D230 1.04845 -0.00002 -0.00019 -0.00143 -0.00162 1.04683 D231 -0.87360 -0.00003 0.00192 0.00034 0.00226 -0.87134 D232 1.29447 -0.00003 0.00183 -0.00004 0.00179 1.29626 D233 -2.91214 -0.00002 0.00202 0.00018 0.00220 -2.90994 D234 -1.16749 0.00009 0.00056 0.00243 0.00299 -1.16449 D235 0.90973 -0.00001 0.00042 0.00171 0.00213 0.91186 D236 3.02897 -0.00002 0.00050 0.00153 0.00203 3.03100 D237 3.05205 0.00011 0.00046 0.00293 0.00338 3.05543 D238 -1.15392 0.00001 0.00032 0.00220 0.00252 -1.15140 D239 0.96532 -0.00001 0.00039 0.00202 0.00241 0.96773 D240 1.02575 0.00013 0.00066 0.00313 0.00380 1.02954 D241 3.10296 0.00003 0.00053 0.00241 0.00294 3.10590 D242 -1.06098 0.00001 0.00060 0.00223 0.00283 -1.05815 D243 1.36843 0.00001 -0.00166 -0.00051 -0.00217 1.36626 D244 -0.80024 -0.00001 -0.00172 -0.00074 -0.00247 -0.80271 D245 -2.84987 0.00000 -0.00185 -0.00087 -0.00272 -2.85259 D246 3.10981 -0.00004 0.00070 -0.00085 -0.00015 3.10966 D247 0.01946 0.00002 0.00010 0.00056 0.00065 0.02011 D248 -1.05347 0.00000 -0.00007 -0.00013 -0.00021 -1.05368 D249 1.05647 0.00000 -0.00005 -0.00006 -0.00011 1.05636 D250 3.14140 0.00000 -0.00007 -0.00009 -0.00017 3.14123 Item Value Threshold Converged? Maximum Force 0.000891 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.067333 0.001800 NO RMS Displacement 0.014968 0.001200 NO Predicted change in Energy=-1.050027D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:17:11 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.524910 0.473429 1.913976 2 6 0 -4.751373 -0.516891 -0.227980 3 6 0 -6.089223 0.192047 -0.395058 4 6 0 -6.814605 0.158319 0.973241 5 6 0 -5.855634 0.446108 2.097740 6 1 0 -6.698189 -0.350095 -1.127915 7 1 0 -7.600689 0.926217 0.956214 8 1 0 -6.267288 0.602573 3.088538 9 1 0 -4.914639 -1.518701 0.177915 10 8 0 -3.937591 0.222929 0.701857 11 8 0 -3.999863 -0.553352 -1.405837 12 8 0 -5.834144 1.534095 -0.828860 13 1 0 -6.688435 1.952574 -1.018837 14 8 0 -7.489739 -1.085615 1.130889 15 1 0 -6.946310 -1.669574 1.682966 16 6 0 -3.474652 0.607568 2.992023 17 8 0 -3.685228 1.417017 4.040251 18 8 0 -2.470848 -0.065544 2.931958 19 6 0 -4.574846 2.547840 4.025933 20 1 0 -4.064311 3.332779 4.585857 21 1 0 -4.781293 2.889919 3.009167 22 1 0 -5.510609 2.293696 4.531121 23 6 0 -2.564989 -1.522320 -3.092131 24 6 0 -0.927093 -0.745444 -1.498664 25 6 0 -1.395445 -1.649536 -0.336468 26 6 0 -2.550616 -2.541293 -0.837000 27 6 0 -3.448629 -1.819187 -1.848149 28 1 0 -2.612082 -2.390901 -3.753217 29 1 0 -1.763432 -1.018016 0.475892 30 1 0 -2.095184 -3.374643 -1.398010 31 1 0 -4.281591 -2.470038 -2.135437 32 1 0 -1.466574 0.202813 -1.461887 33 8 0 -1.190649 -1.365080 -2.766871 34 8 0 0.443485 -0.532257 -1.425849 35 8 0 -0.383457 -2.450527 0.250386 36 1 0 0.174823 -2.823150 -0.451771 37 8 0 -3.332785 -3.048325 0.228376 38 1 0 -2.713217 -3.399174 0.891633 39 6 0 -3.080255 -0.305406 -3.875039 40 8 0 -3.932154 -0.684059 -4.822551 41 8 0 -2.755336 0.848986 -3.654258 42 6 0 1.329816 1.682271 -1.008611 43 6 0 3.236872 0.171704 -0.659760 44 6 0 3.463848 0.309152 -2.164916 45 6 0 2.141401 0.283717 -2.969056 46 6 0 0.930288 0.663044 -2.092224 47 1 0 1.656462 2.595754 -1.524148 48 1 0 4.085723 -0.532710 -2.496986 49 1 0 2.256546 1.060691 -3.732045 50 1 0 0.133530 1.074875 -2.714936 51 1 0 2.810705 -0.803047 -0.401899 52 8 0 2.361044 1.212808 -0.164471 53 8 0 4.467718 0.354348 -0.032529 54 8 0 4.073504 1.561806 -2.441202 55 1 0 4.836561 1.641939 -1.844016 56 8 0 1.912876 -0.927979 -3.649722 57 1 0 1.402453 -1.501071 -3.054338 58 6 0 0.060694 2.072983 -0.233169 59 8 0 -0.212563 1.711502 1.004821 60 8 0 -0.782017 2.726360 -0.846769 61 6 0 0.556505 0.817911 1.872882 62 1 0 1.491582 1.287403 2.173043 63 1 0 -0.108395 0.664238 2.721149 64 1 0 0.733217 -0.129904 1.364898 65 6 0 5.829186 -1.139972 1.294846 66 6 0 7.349788 0.587321 1.884632 67 6 0 6.240014 1.650834 1.958516 68 6 0 4.881056 0.985295 2.266800 69 6 0 4.632769 -0.184205 1.297141 70 1 0 5.905930 -1.589042 2.298160 71 1 0 6.175131 2.136050 0.979294 72 1 0 4.917471 0.583548 3.285978 73 1 0 3.726498 -0.726165 1.584419 74 1 0 8.274191 1.023623 1.492622 75 8 0 7.037386 -0.458516 0.980192 76 8 0 7.529605 0.114909 3.206027 77 1 0 8.351157 -0.400717 3.240080 78 8 0 6.582647 2.660677 2.880402 79 1 0 6.848713 2.208364 3.699325 80 8 0 3.807220 1.905492 2.249640 81 1 0 3.584117 2.073719 1.315885 82 6 0 5.627071 -2.290798 0.309178 83 8 0 6.779728 -2.855968 -0.049406 84 8 0 4.529800 -2.672133 -0.052454 85 6 0 6.675276 -3.979313 -0.947967 86 1 0 6.089518 -4.779706 -0.489439 87 1 0 6.199941 -3.673251 -1.882965 88 1 0 7.700513 -4.302129 -1.124810 89 6 0 -4.499788 0.357452 -5.651474 90 1 0 -3.702331 0.924444 -6.135673 91 1 0 -5.109089 -0.163303 -6.388145 92 1 0 -5.116103 1.026172 -5.045429 93 19 0 -3.273748 2.319111 -1.433342 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0859222 0.0295955 0.0263647 Leave Link 202 at Thu Oct 23 06:17:11 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9046.8729634917 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:17:11 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 759 775 791 792 797 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:17:14 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:17:14 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= -0.001310 -0.001007 0.000652 Rot= 1.000000 -0.000152 0.000069 -0.000066 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.86183503905 Leave Link 401 at Thu Oct 23 06:17:33 2014, MaxMem= 1048576000 cpu: 152.1 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07295397227 DIIS: error= 3.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07295397227 IErMin= 1 ErrMin= 3.07D-04 ErrMax= 3.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-04 BMatP= 3.94D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.879 Goal= None Shift= 0.000 RMSDP=3.78D-05 MaxDP=2.48D-03 OVMax= 4.11D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.78D-05 CP: 1.00D+00 E= -3496.07367750872 Delta-E= -0.000723536445 Rises=F Damp=F DIIS: error= 4.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07367750872 IErMin= 2 ErrMin= 4.59D-05 ErrMax= 4.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-06 BMatP= 3.94D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.597D-01 0.106D+01 Coeff: -0.597D-01 0.106D+01 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=7.72D-06 MaxDP=4.43D-04 DE=-7.24D-04 OVMax= 9.81D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.30D-06 CP: 1.00D+00 1.07D+00 E= -3496.07367770446 Delta-E= -0.000000195745 Rises=F Damp=F DIIS: error= 7.67D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07367770446 IErMin= 2 ErrMin= 4.59D-05 ErrMax= 7.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 7.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-01 0.647D+00 0.400D+00 Coeff: -0.471D-01 0.647D+00 0.400D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=4.39D-06 MaxDP=4.57D-04 DE=-1.96D-07 OVMax= 9.01D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.08D-06 CP: 1.00D+00 1.08D+00 4.77D-01 E= -3496.07368710485 Delta-E= -0.000009400388 Rises=F Damp=F DIIS: error= 2.23D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07368710485 IErMin= 4 ErrMin= 2.23D-05 ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-07 BMatP= 7.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-01 0.227D+00 0.229D+00 0.562D+00 Coeff: -0.185D-01 0.227D+00 0.229D+00 0.562D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=1.72D-04 DE=-9.40D-06 OVMax= 2.51D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.88D-07 CP: 1.00D+00 1.08D+00 5.12D-01 6.95D-01 E= -3496.07368764672 Delta-E= -0.000000541871 Rises=F Damp=F DIIS: error= 7.02D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07368764672 IErMin= 5 ErrMin= 7.02D-06 ErrMax= 7.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 8.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-02 0.654D-01 0.980D-01 0.359D+00 0.483D+00 Coeff: -0.587D-02 0.654D-01 0.980D-01 0.359D+00 0.483D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=4.51D-07 MaxDP=5.38D-05 DE=-5.42D-07 OVMax= 6.86D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.63D-07 CP: 1.00D+00 1.08D+00 5.19D-01 7.59D-01 6.22D-01 E= -3496.07368777220 Delta-E= -0.000000125479 Rises=F Damp=F DIIS: error= 2.48D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07368777220 IErMin= 6 ErrMin= 2.48D-06 ErrMax= 2.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-09 BMatP= 1.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.592D-03 0.335D-02 0.203D-01 0.103D+00 0.233D+00 0.641D+00 Coeff: -0.592D-03 0.335D-02 0.203D-01 0.103D+00 0.233D+00 0.641D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=1.73D-05 DE=-1.25D-07 OVMax= 2.24D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.81D-08 CP: 1.00D+00 1.09D+00 5.26D-01 7.70D-01 6.56D-01 CP: 7.06D-01 E= -3496.07368777701 Delta-E= -0.000000004808 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07368777701 IErMin= 7 ErrMin= 1.42D-06 ErrMax= 1.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-09 BMatP= 7.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-03-0.516D-02 0.262D-02 0.277D-01 0.976D-01 0.404D+00 Coeff-Com: 0.473D+00 Coeff: 0.247D-03-0.516D-02 0.262D-02 0.277D-01 0.976D-01 0.404D+00 Coeff: 0.473D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=5.26D-08 MaxDP=7.98D-06 DE=-4.81D-09 OVMax= 1.08D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.19D-08 CP: 1.00D+00 1.09D+00 5.26D-01 7.73D-01 6.66D-01 CP: 7.53D-01 5.62D-01 E= -3496.07368777840 Delta-E= -0.000000001390 Rises=F Damp=F DIIS: error= 5.20D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07368777840 IErMin= 8 ErrMin= 5.20D-07 ErrMax= 5.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-10 BMatP= 2.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-03-0.381D-02-0.107D-02 0.368D-02 0.302D-01 0.166D+00 Coeff-Com: 0.292D+00 0.513D+00 Coeff: 0.239D-03-0.381D-02-0.107D-02 0.368D-02 0.302D-01 0.166D+00 Coeff: 0.292D+00 0.513D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=1.79D-08 MaxDP=2.96D-06 DE=-1.39D-09 OVMax= 3.79D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 1.00D+00 1.09D+00 5.25D-01 7.73D-01 6.70D-01 CP: 7.66D-01 6.25D-01 6.54D-01 E= -3496.07368777828 Delta-E= 0.000000000122 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -3496.07368777840 IErMin= 9 ErrMin= 1.33D-07 ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-11 BMatP= 2.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.946D-04-0.135D-02-0.896D-03-0.177D-02 0.307D-02 0.352D-01 Coeff-Com: 0.954D-01 0.296D+00 0.574D+00 Coeff: 0.946D-04-0.135D-02-0.896D-03-0.177D-02 0.307D-02 0.352D-01 Coeff: 0.954D-01 0.296D+00 0.574D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=6.23D-09 MaxDP=5.90D-07 DE= 1.22D-10 OVMax= 8.46D-07 SCF Done: E(RB3LYP) = -3496.07368778 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0075 KE= 3.470118590836D+03 PE=-2.626574020643D+04 EE= 1.025267496433D+04 Leave Link 502 at Thu Oct 23 06:21:36 2014, MaxMem= 1048576000 cpu: 1933.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 06:21:37 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 Thu Oct 23 06:21:37 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 06:22:58 2014, MaxMem= 1048576000 cpu: 644.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.51318734D+00 1.76108378D-01-1.50963491D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093332 -0.000207961 -0.000164177 2 6 0.000063565 0.000051989 0.000090856 3 6 -0.000031268 -0.000003968 0.000088744 4 6 0.000142073 0.000067679 -0.000082580 5 6 -0.000123929 -0.000003690 -0.000041273 6 1 0.000007915 -0.000044999 0.000021604 7 1 0.000013301 0.000018528 -0.000034600 8 1 -0.000041434 -0.000066620 -0.000039313 9 1 0.000032345 0.000064847 0.000008478 10 8 -0.000083631 -0.000086307 0.000118698 11 8 0.000011661 0.000188516 -0.000276793 12 8 0.000150652 0.000089057 -0.000106923 13 1 -0.000034343 0.000001579 0.000031773 14 8 -0.000120056 -0.000145437 0.000027614 15 1 0.000033580 0.000010183 0.000016794 16 6 -0.000003332 0.000341445 -0.000183395 17 8 0.000150938 0.000054669 0.000048583 18 8 0.000043340 -0.000261706 0.000110051 19 6 -0.000138693 0.000041473 0.000006585 20 1 -0.000015453 -0.000007690 0.000057472 21 1 0.000040746 0.000002259 0.000039342 22 1 0.000009540 0.000007495 0.000022934 23 6 0.000152438 0.000012596 0.000101840 24 6 0.000130118 0.000076713 -0.000130644 25 6 0.000095002 -0.000101601 0.000020321 26 6 -0.000103642 0.000095682 -0.000012446 27 6 -0.000025030 -0.000010386 0.000135242 28 1 -0.000027506 -0.000036004 -0.000037574 29 1 -0.000043686 0.000016091 0.000001230 30 1 -0.000034711 0.000004600 -0.000004233 31 1 0.000022387 -0.000060824 0.000035487 32 1 -0.000117152 -0.000040959 -0.000048787 33 8 -0.000103148 0.000147339 -0.000027903 34 8 0.000018088 -0.000204782 -0.000136830 35 8 -0.000152951 0.000142479 -0.000084957 36 1 0.000021114 -0.000066190 -0.000050910 37 8 -0.000061927 -0.000256209 0.000007686 38 1 0.000067625 0.000070498 0.000095589 39 6 -0.000023579 -0.000059390 0.000141780 40 8 -0.000078577 -0.000022349 -0.000089493 41 8 0.000040981 0.000073257 0.000150056 42 6 -0.000153511 -0.000012881 -0.000474727 43 6 0.000243413 0.000063481 0.000170204 44 6 -0.000034992 0.000066868 -0.000066745 45 6 -0.000119656 0.000024714 0.000117126 46 6 0.000173714 0.000083694 0.000301294 47 1 -0.000075368 0.000018164 0.000048608 48 1 0.000006806 -0.000072070 0.000027488 49 1 0.000028247 0.000060119 0.000048432 50 1 -0.000028347 -0.000013497 -0.000117047 51 1 0.000012851 -0.000040210 0.000011868 52 8 -0.000028779 0.000080846 0.000128724 53 8 -0.000014278 -0.000141203 -0.000267978 54 8 -0.000079723 0.000002164 0.000047695 55 1 0.000041722 -0.000006760 -0.000002440 56 8 0.000045259 -0.000030048 -0.000027877 57 1 -0.000076663 -0.000026993 0.000042800 58 6 0.000230064 0.000051799 0.000215514 59 8 -0.000002393 0.000061296 0.000335225 60 8 -0.000081334 0.000034489 -0.000268398 61 6 -0.000107913 -0.000330526 -0.000065845 62 1 0.000065288 0.000000929 0.000000505 63 1 -0.000052478 0.000116989 -0.000004611 64 1 0.000118125 0.000147824 0.000044941 65 6 0.000117116 0.000048356 -0.000032357 66 6 0.000026308 -0.000088950 -0.000132183 67 6 -0.000106275 0.000064406 0.000036471 68 6 -0.000144139 -0.000009349 -0.000059847 69 6 -0.000009642 0.000141128 0.000154477 70 1 -0.000013908 -0.000009537 0.000009441 71 1 -0.000058240 0.000005301 0.000017623 72 1 0.000034136 -0.000053648 0.000020546 73 1 -0.000002282 -0.000027305 -0.000034615 74 1 -0.000029689 0.000027387 0.000013904 75 8 0.000022016 0.000005685 0.000092251 76 8 -0.000019308 -0.000045020 0.000051384 77 1 0.000014486 0.000010700 0.000005212 78 8 0.000144408 0.000025724 -0.000021578 79 1 -0.000071463 -0.000012452 0.000008295 80 8 0.000035668 -0.000005353 -0.000069472 81 1 0.000044278 -0.000022482 0.000034807 82 6 -0.000074880 -0.000041067 -0.000095311 83 8 0.000022474 -0.000034002 -0.000043884 84 8 0.000025181 0.000085136 0.000073452 85 6 0.000006058 0.000041678 0.000051260 86 1 -0.000000214 -0.000006835 -0.000006103 87 1 -0.000005288 -0.000002814 -0.000006842 88 1 -0.000002470 -0.000007615 -0.000006809 89 6 0.000017279 -0.000038177 -0.000018828 90 1 -0.000004414 0.000004251 0.000013774 91 1 -0.000002764 0.000013211 -0.000009934 92 1 -0.000002218 0.000009266 -0.000003307 93 19 -0.000048961 -0.000108710 -0.000112506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474727 RMS 0.000096135 Leave Link 716 at Thu Oct 23 06:22:58 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 0.000529946 RMS 0.000092351 Search for a local minimum. Step number 38 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .92351D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= -6.50D-06 DEPred=-1.05D-05 R= 6.19D-01 TightC=F SS= 1.41D+00 RLast= 6.70D-02 DXNew= 5.8013D-01 2.0106D-01 Trust test= 6.19D-01 RLast= 6.70D-02 DXMaxT set to 3.45D-01 ITU= 1 1 1 1 1 1 1 0 1 0 1 0 1 0 -1 -1 1 1 1 0 ITU= 1 0 -1 1 0 -1 0 -1 1 1 0 -1 0 0 0 -1 1 0 Eigenvalues --- 0.00124 0.00306 0.00344 0.00358 0.00450 Eigenvalues --- 0.00491 0.00501 0.00613 0.00627 0.00713 Eigenvalues --- 0.00811 0.00832 0.00986 0.01088 0.01172 Eigenvalues --- 0.01311 0.01351 0.01432 0.01495 0.01502 Eigenvalues --- 0.01504 0.01512 0.01555 0.01563 0.01606 Eigenvalues --- 0.01686 0.01698 0.01714 0.01722 0.01762 Eigenvalues --- 0.01875 0.01943 0.01977 0.02141 0.02217 Eigenvalues --- 0.02262 0.02318 0.02500 0.02812 0.02914 Eigenvalues --- 0.03027 0.03144 0.03238 0.03333 0.03452 Eigenvalues --- 0.03651 0.03827 0.04082 0.04221 0.04243 Eigenvalues --- 0.04299 0.04364 0.04484 0.04565 0.04610 Eigenvalues --- 0.04642 0.04676 0.04794 0.04827 0.04896 Eigenvalues --- 0.04965 0.05047 0.05126 0.05184 0.05220 Eigenvalues --- 0.05322 0.05330 0.05418 0.05572 0.05645 Eigenvalues --- 0.05724 0.05781 0.05822 0.06025 0.06113 Eigenvalues --- 0.06277 0.06413 0.06493 0.06546 0.06650 Eigenvalues --- 0.06771 0.06914 0.06928 0.07024 0.07094 Eigenvalues --- 0.07115 0.07192 0.07275 0.07306 0.07587 Eigenvalues --- 0.07720 0.07793 0.07977 0.08262 0.08664 Eigenvalues --- 0.08733 0.09206 0.09649 0.09733 0.10170 Eigenvalues --- 0.10217 0.10323 0.10364 0.10533 0.10594 Eigenvalues --- 0.10782 0.10783 0.10818 0.11141 0.11314 Eigenvalues --- 0.11431 0.11801 0.11944 0.12354 0.13032 Eigenvalues --- 0.14554 0.14758 0.15369 0.15461 0.15806 Eigenvalues --- 0.15894 0.15966 0.15989 0.15993 0.15998 Eigenvalues --- 0.15999 0.16001 0.16004 0.16007 0.16010 Eigenvalues --- 0.16019 0.16021 0.16037 0.16054 0.16062 Eigenvalues --- 0.16088 0.16177 0.16190 0.16296 0.16362 Eigenvalues --- 0.16789 0.17004 0.17478 0.18023 0.18139 Eigenvalues --- 0.18408 0.18705 0.19078 0.19334 0.19489 Eigenvalues --- 0.19640 0.20170 0.20206 0.20366 0.20738 Eigenvalues --- 0.21437 0.22094 0.22640 0.23294 0.23511 Eigenvalues --- 0.23833 0.24327 0.24577 0.24684 0.24933 Eigenvalues --- 0.24985 0.25022 0.25065 0.25091 0.25154 Eigenvalues --- 0.25330 0.25473 0.25723 0.26040 0.26045 Eigenvalues --- 0.26324 0.26409 0.26610 0.26763 0.27056 Eigenvalues --- 0.27173 0.27433 0.28120 0.28255 0.28877 Eigenvalues --- 0.29408 0.29708 0.29936 0.30846 0.31247 Eigenvalues --- 0.31290 0.31418 0.31502 0.31600 0.31627 Eigenvalues --- 0.31636 0.31707 0.31748 0.31833 0.31895 Eigenvalues --- 0.31911 0.31930 0.31981 0.32005 0.32043 Eigenvalues --- 0.32096 0.32143 0.33283 0.33755 0.33775 Eigenvalues --- 0.34035 0.34062 0.34160 0.34177 0.34210 Eigenvalues --- 0.34226 0.34230 0.34255 0.34444 0.34458 Eigenvalues --- 0.34687 0.36926 0.37010 0.38099 0.39847 Eigenvalues --- 0.40073 0.40452 0.40867 0.41004 0.41483 Eigenvalues --- 0.41709 0.41927 0.42621 0.42946 0.43306 Eigenvalues --- 0.43366 0.43429 0.43599 0.43810 0.44132 Eigenvalues --- 0.45105 0.45366 0.45632 0.45863 0.45946 Eigenvalues --- 0.46061 0.46404 0.46818 0.47574 0.48450 Eigenvalues --- 0.51490 0.52410 0.53077 0.53950 0.55463 Eigenvalues --- 0.55742 0.56918 0.57686 0.57714 0.57803 Eigenvalues --- 0.57904 0.58040 0.58148 0.58204 0.58940 Eigenvalues --- 0.68268 0.79702 0.93620 0.96386 0.96911 Eigenvalues --- 1.01480 2.14773 3.41695 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-5.64299192D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 8.25D-06 SmlDif= 1.00D-05 RMS Error= 0.1548081903D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.77296 0.63409 -0.36933 -0.42741 0.38969 Iteration 1 RMS(Cart)= 0.00329383 RMS(Int)= 0.00000510 Iteration 2 RMS(Cart)= 0.00000545 RMS(Int)= 0.00000443 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000443 ITry= 1 IFail=0 DXMaxC= 1.97D-02 DCOld= 1.00D+10 DXMaxT= 3.45D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53909 0.00013 0.00005 0.00007 0.00012 2.53921 R2 2.58894 -0.00010 -0.00002 -0.00019 -0.00021 2.58873 R3 2.85544 0.00015 0.00016 0.00020 0.00036 2.85580 R4 2.87856 -0.00013 -0.00014 0.00003 -0.00011 2.87845 R5 2.06580 -0.00006 -0.00004 0.00001 -0.00002 2.06578 R6 2.72158 -0.00006 -0.00018 -0.00009 -0.00027 2.72131 R7 2.64119 -0.00007 -0.00002 0.00006 0.00004 2.64123 R8 2.92728 -0.00013 -0.00008 -0.00010 -0.00019 2.92710 R9 2.07167 0.00000 -0.00002 0.00007 0.00005 2.07172 R10 2.70854 0.00013 0.00001 0.00012 0.00013 2.70867 R11 2.84524 -0.00007 0.00000 -0.00011 -0.00010 2.84514 R12 2.07688 0.00001 -0.00006 0.00009 0.00003 2.07691 R13 2.69114 0.00016 0.00007 0.00013 0.00020 2.69134 R14 2.04896 -0.00003 -0.00008 0.00009 0.00001 2.04897 R15 2.73967 -0.00003 -0.00002 0.00014 0.00012 2.73979 R16 1.83316 0.00002 0.00002 -0.00004 -0.00002 1.83314 R17 1.83324 0.00002 0.00005 -0.00007 -0.00002 1.83322 R18 2.53416 0.00019 -0.00004 0.00009 0.00005 2.53421 R19 2.28673 0.00018 0.00004 0.00009 0.00013 2.28686 R20 2.71910 0.00010 -0.00002 0.00000 -0.00002 2.71908 R21 2.06170 0.00002 -0.00002 0.00006 0.00003 2.06173 R22 2.06444 -0.00004 -0.00002 -0.00001 -0.00003 2.06441 R23 2.06617 0.00000 0.00000 0.00000 0.00001 2.06617 R24 2.93756 -0.00013 0.00005 0.00007 0.00012 2.93768 R25 2.06464 0.00005 -0.00004 0.00017 0.00013 2.06477 R26 2.68536 -0.00016 0.00000 -0.00007 -0.00007 2.68529 R27 2.90264 -0.00009 0.00000 -0.00012 -0.00012 2.90252 R28 2.91988 0.00005 0.00023 -0.00007 0.00016 2.92004 R29 2.06282 0.00002 -0.00002 0.00010 0.00008 2.06290 R30 2.71343 -0.00015 -0.00014 -0.00010 -0.00024 2.71318 R31 2.62477 0.00002 -0.00011 0.00015 0.00004 2.62481 R32 2.91544 -0.00004 -0.00024 0.00020 -0.00004 2.91540 R33 2.06505 0.00003 -0.00001 0.00008 0.00007 2.06512 R34 2.67922 -0.00019 -0.00004 -0.00025 -0.00029 2.67893 R35 2.89707 -0.00008 -0.00024 0.00021 -0.00003 2.89704 R36 2.08438 -0.00002 -0.00002 0.00006 0.00004 2.08442 R37 2.67508 0.00014 -0.00002 0.00013 0.00011 2.67519 R38 2.07006 0.00001 -0.00003 0.00009 0.00005 2.07012 R39 2.74484 -0.00001 -0.00005 0.00018 0.00013 2.74497 R40 1.83561 0.00007 0.00004 -0.00002 0.00002 1.83563 R41 1.83884 0.00008 0.00006 -0.00002 0.00004 1.83888 R42 2.51191 0.00013 0.00000 0.00011 0.00011 2.51202 R43 2.30433 0.00011 0.00001 0.00008 0.00008 2.30442 R44 2.73460 0.00000 0.00003 -0.00001 0.00002 2.73462 R45 2.91083 -0.00018 -0.00007 0.00000 -0.00007 2.91076 R46 2.07606 -0.00003 -0.00008 0.00009 0.00002 2.07607 R47 2.67007 0.00018 0.00004 0.00023 0.00027 2.67034 R48 2.90590 -0.00004 -0.00009 0.00021 0.00012 2.90602 R49 2.88819 -0.00005 0.00003 -0.00007 -0.00004 2.88815 R50 2.06858 0.00003 0.00000 0.00013 0.00013 2.06871 R51 2.73605 0.00020 0.00002 -0.00001 0.00001 2.73606 R52 2.63328 -0.00016 -0.00014 -0.00004 -0.00018 2.63310 R53 2.92521 -0.00002 -0.00005 -0.00006 -0.00011 2.92509 R54 2.07503 0.00005 -0.00003 0.00017 0.00014 2.07517 R55 2.68392 -0.00003 -0.00003 -0.00003 -0.00006 2.68385 R56 2.91503 -0.00022 -0.00015 -0.00019 -0.00033 2.91470 R57 2.06931 0.00001 -0.00002 0.00011 0.00009 2.06940 R58 2.66159 0.00005 0.00007 -0.00006 0.00001 2.66160 R59 2.06335 0.00008 0.00000 0.00022 0.00022 2.06357 R60 2.72887 0.00002 -0.00001 0.00007 0.00006 2.72893 R61 1.83732 0.00003 0.00002 -0.00005 -0.00003 1.83730 R62 1.83551 0.00008 0.00005 -0.00001 0.00004 1.83556 R63 2.49126 0.00029 0.00023 0.00016 0.00039 2.49164 R64 2.32488 0.00023 -0.00009 0.00017 0.00006 2.32493 R65 6.71305 0.00005 -0.00342 0.00666 0.00327 6.71632 R66 2.76669 0.00004 0.00017 -0.00017 0.00000 2.76669 R67 4.89824 0.00003 0.00203 -0.00233 -0.00033 4.89791 R68 2.05702 0.00006 0.00000 0.00015 0.00015 2.05717 R69 2.05734 0.00001 0.00000 0.00008 0.00008 2.05742 R70 2.05939 -0.00013 -0.00006 -0.00014 -0.00020 2.05919 R71 2.89376 0.00000 0.00004 0.00021 0.00025 2.89401 R72 2.08230 0.00001 -0.00003 0.00009 0.00006 2.08236 R73 2.68789 -0.00005 -0.00009 0.00000 -0.00009 2.68780 R74 2.88874 0.00001 -0.00001 0.00009 0.00009 2.88883 R75 2.90804 0.00009 0.00002 0.00031 0.00032 2.90836 R76 2.06884 -0.00002 -0.00005 0.00007 0.00002 2.06886 R77 2.67874 -0.00006 -0.00005 -0.00018 -0.00023 2.67851 R78 2.67354 0.00006 0.00003 0.00000 0.00003 2.67357 R79 2.91823 -0.00003 -0.00003 0.00004 0.00001 2.91824 R80 2.06881 -0.00001 -0.00004 0.00007 0.00004 2.06885 R81 2.66381 0.00002 0.00001 -0.00007 -0.00007 2.66375 R82 2.90896 -0.00011 -0.00013 -0.00008 -0.00021 2.90875 R83 2.07134 0.00004 0.00000 0.00012 0.00012 2.07146 R84 2.67260 -0.00008 0.00005 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-1.78187 D161 0.25389 0.00000 0.00015 -0.00037 -0.00022 0.25367 D162 -1.71338 0.00000 0.00002 -0.00004 -0.00002 -1.71340 D163 0.32105 -0.00001 -0.00004 -0.00002 -0.00006 0.32099 D164 2.35667 0.00003 0.00026 -0.00040 -0.00014 2.35653 D165 0.87509 -0.00001 0.00039 0.00056 0.00095 0.87604 D166 3.00130 0.00004 0.00043 0.00061 0.00105 3.00235 D167 -1.22103 0.00003 0.00041 0.00059 0.00100 -1.22003 D168 -1.50487 -0.00021 0.00027 -0.00184 -0.00157 -1.50645 D169 0.56645 0.00005 0.00019 -0.00074 -0.00056 0.56590 D170 2.69389 -0.00006 0.00029 -0.00111 -0.00082 2.69307 D171 2.77164 -0.00013 0.00036 -0.00184 -0.00148 2.77016 D172 -1.44022 0.00012 0.00028 -0.00074 -0.00046 -1.44068 D173 0.68721 0.00001 0.00038 -0.00110 -0.00073 0.68649 D174 0.73436 -0.00016 0.00006 -0.00153 -0.00148 0.73289 D175 2.80569 0.00010 -0.00002 -0.00043 -0.00046 2.80523 D176 -1.35006 -0.00001 0.00008 -0.00080 -0.00072 -1.35078 D177 1.59418 0.00005 0.00021 0.00162 0.00182 1.59600 D178 -0.62597 0.00001 0.00045 0.00102 0.00147 -0.62450 D179 -2.67183 0.00001 0.00032 0.00126 0.00158 -2.67025 D180 2.14922 -0.00003 -0.00006 0.00073 0.00067 2.14989 D181 -2.03866 0.00001 0.00038 0.00065 0.00103 -2.03763 D182 0.05748 0.00004 0.00030 0.00105 0.00135 0.05883 D183 -0.07118 0.00013 0.00287 -0.00249 0.00041 -0.07077 D184 3.01328 0.00007 0.00069 -0.00444 -0.00372 3.00956 D185 2.55169 -0.00018 0.00096 -0.00238 -0.00148 2.55021 D186 1.21998 0.00003 -0.00013 0.00030 0.00017 1.22015 D187 -2.97548 -0.00004 -0.00020 0.00007 -0.00014 -2.97562 D188 -0.93243 0.00008 0.00002 0.00012 0.00014 -0.93229 D189 -3.08294 0.00007 0.00109 -0.00036 0.00073 -3.08220 D190 1.12748 -0.00002 0.00081 -0.00063 0.00018 1.12766 D191 -0.99553 -0.00001 0.00068 -0.00063 0.00006 -0.99547 D192 1.09704 0.00007 0.00100 -0.00036 0.00064 1.09768 D193 -0.97573 -0.00002 0.00072 -0.00063 0.00009 -0.97564 D194 -3.09874 -0.00001 0.00059 -0.00063 -0.00004 -3.09877 D195 -1.03998 0.00004 0.00087 -0.00043 0.00044 -1.03954 D196 -3.11276 -0.00006 0.00059 -0.00070 -0.00011 -3.11287 D197 1.04742 -0.00005 0.00046 -0.00070 -0.00024 1.04719 D198 1.03589 0.00002 -0.00029 0.00003 -0.00025 1.03564 D199 -1.04852 -0.00002 -0.00035 -0.00011 -0.00046 -1.04899 D200 -3.08758 -0.00011 -0.00047 -0.00008 -0.00055 -3.08813 D201 2.76849 0.00001 -0.00084 -0.00191 -0.00274 2.76574 D202 -0.42431 0.00001 -0.00073 -0.00173 -0.00246 -0.42677 D203 -1.46041 -0.00003 -0.00107 -0.00184 -0.00291 -1.46332 D204 1.62998 -0.00003 -0.00097 -0.00166 -0.00263 1.62736 D205 0.61041 0.00002 -0.00095 -0.00187 -0.00283 0.60759 D206 -2.58238 0.00001 -0.00085 -0.00170 -0.00255 -2.58492 D207 2.96475 -0.00001 0.00034 -0.00036 -0.00002 2.96472 D208 0.89996 0.00001 0.00045 -0.00055 -0.00010 0.89986 D209 -1.12290 0.00003 0.00046 -0.00034 0.00012 -1.12278 D210 0.93243 0.00000 0.00033 -0.00048 -0.00015 0.93228 D211 -1.13236 0.00002 0.00045 -0.00067 -0.00022 -1.13258 D212 3.12797 0.00003 0.00046 -0.00045 0.00000 3.12797 D213 -1.21414 0.00000 0.00026 -0.00020 0.00006 -1.21408 D214 3.00426 0.00002 0.00038 -0.00040 -0.00002 3.00424 D215 0.98140 0.00003 0.00038 -0.00018 0.00021 0.98161 D216 -1.01852 -0.00001 -0.00031 0.00049 0.00018 -1.01834 D217 -3.11218 0.00002 -0.00019 0.00036 0.00017 -3.11201 D218 1.06741 0.00001 -0.00032 0.00053 0.00021 1.06762 D219 -2.91545 0.00002 0.00046 0.00026 0.00072 -2.91474 D220 -0.81774 -0.00001 0.00028 0.00036 0.00064 -0.81710 D221 1.21844 0.00001 0.00046 0.00005 0.00051 1.21895 D222 -0.88489 0.00003 0.00030 0.00012 0.00041 -0.88448 D223 1.17725 -0.00001 0.00013 0.00024 0.00038 1.17762 D224 -3.06593 0.00002 0.00036 0.00007 0.00043 -3.06550 D225 1.17258 0.00003 0.00023 0.00034 0.00057 1.17315 D226 -3.04848 -0.00001 0.00007 0.00047 0.00054 -3.04794 D227 -1.00847 0.00002 0.00029 0.00030 0.00059 -1.00787 D228 -3.05531 0.00005 0.00028 0.00017 0.00045 -3.05486 D229 -0.99318 0.00000 0.00012 0.00030 0.00042 -0.99276 D230 1.04683 0.00004 0.00034 0.00013 0.00047 1.04730 D231 -0.87134 -0.00004 -0.00098 -0.00042 -0.00140 -0.87274 D232 1.29626 -0.00004 -0.00092 -0.00042 -0.00135 1.29492 D233 -2.90994 -0.00004 -0.00095 -0.00042 -0.00137 -2.91132 D234 -1.16449 0.00001 -0.00095 0.00064 -0.00031 -1.16480 D235 0.91186 -0.00002 -0.00076 0.00047 -0.00029 0.91157 D236 3.03100 -0.00002 -0.00073 0.00033 -0.00040 3.03060 D237 3.05543 0.00003 -0.00085 0.00055 -0.00029 3.05513 D238 -1.15140 0.00000 -0.00067 0.00039 -0.00028 -1.15168 D239 0.96773 0.00001 -0.00063 0.00025 -0.00038 0.96735 D240 1.02954 -0.00001 -0.00108 0.00065 -0.00043 1.02911 D241 3.10590 -0.00004 -0.00090 0.00048 -0.00042 3.10548 D242 -1.05815 -0.00003 -0.00086 0.00034 -0.00052 -1.05867 D243 1.36626 -0.00001 -0.00090 0.00014 -0.00076 1.36550 D244 -0.80271 -0.00001 -0.00088 0.00020 -0.00068 -0.80339 D245 -2.85259 0.00000 -0.00086 0.00011 -0.00074 -2.85333 D246 3.10966 -0.00002 -0.00012 -0.00012 -0.00024 3.10942 D247 0.02011 -0.00001 -0.00022 -0.00030 -0.00052 0.01960 D248 -1.05368 0.00000 0.00001 -0.00018 -0.00017 -1.05385 D249 1.05636 0.00000 -0.00005 -0.00005 -0.00010 1.05627 D250 3.14123 0.00000 -0.00001 -0.00012 -0.00013 3.14110 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.019713 0.001800 NO RMS Displacement 0.003294 0.001200 NO Predicted change in Energy=-6.169746D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:22:58 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.521792 0.470876 1.913234 2 6 0 -4.751468 -0.517341 -0.229149 3 6 0 -6.088714 0.192986 -0.394612 4 6 0 -6.812711 0.159257 0.974310 5 6 0 -5.852469 0.445398 2.098071 6 1 0 -6.698927 -0.348522 -1.126937 7 1 0 -7.598108 0.927904 0.958272 8 1 0 -6.263190 0.601759 3.089280 9 1 0 -4.915499 -1.519264 0.176122 10 8 0 -3.935871 0.220347 0.700571 11 8 0 -4.001528 -0.553846 -1.408029 12 8 0 -5.833004 1.534987 -0.828418 13 1 0 -6.687355 1.954342 -1.016138 14 8 0 -7.488958 -1.084183 1.132056 15 1 0 -6.945534 -1.668606 1.683628 16 6 0 -3.470392 0.602580 2.990736 17 8 0 -3.677811 1.412314 4.039405 18 8 0 -2.469420 -0.074903 2.931173 19 6 0 -4.565764 2.544455 4.026983 20 1 0 -4.053879 3.327799 4.587943 21 1 0 -4.772063 2.888371 3.010824 22 1 0 -5.501662 2.290965 4.532254 23 6 0 -2.566746 -1.523360 -3.093380 24 6 0 -0.929321 -0.745024 -1.500570 25 6 0 -1.397077 -1.649211 -0.338094 26 6 0 -2.552092 -2.541599 -0.837799 27 6 0 -3.450285 -1.820140 -1.849227 28 1 0 -2.613444 -2.392050 -3.754462 29 1 0 -1.764725 -1.017768 0.474527 30 1 0 -2.096403 -3.374833 -1.398810 31 1 0 -4.283238 -2.471359 -2.135813 32 1 0 -1.469784 0.202740 -1.464158 33 8 0 -1.192471 -1.365213 -2.768444 34 8 0 0.441225 -0.531680 -1.427262 35 8 0 -0.384670 -2.449946 0.248015 36 1 0 0.173140 -2.822649 -0.454487 37 8 0 -3.333456 -3.049399 0.227881 38 1 0 -2.713197 -3.395341 0.893095 39 6 0 -3.082538 -0.306649 -3.876139 40 8 0 -3.931029 -0.685571 -4.826681 41 8 0 -2.759279 0.847966 -3.653848 42 6 0 1.329154 1.682717 -1.007352 43 6 0 3.236420 0.172053 -0.658969 44 6 0 3.462981 0.309335 -2.164180 45 6 0 2.140444 0.284554 -2.968079 46 6 0 0.929438 0.664274 -2.091578 47 1 0 1.655465 2.596618 -1.522378 48 1 0 4.084363 -0.532931 -2.496396 49 1 0 2.256005 1.061629 -3.730968 50 1 0 0.133503 1.077152 -2.714852 51 1 0 2.810284 -0.802730 -0.400891 52 8 0 2.360888 1.213344 -0.163538 53 8 0 4.467700 0.354227 -0.032665 54 8 0 4.073102 1.561706 -2.440556 55 1 0 4.836867 1.641117 -1.844203 56 8 0 1.911454 -0.926996 -3.648856 57 1 0 1.399478 -1.499333 -3.054043 58 6 0 0.060488 2.074149 -0.231401 59 8 0 -0.212688 1.713475 1.007060 60 8 0 -0.783847 2.723718 -0.846868 61 6 0 0.556544 0.820448 1.875553 62 1 0 1.491712 1.290067 2.175520 63 1 0 -0.108679 0.667867 2.723817 64 1 0 0.733426 -0.127649 1.368381 65 6 0 5.827945 -1.139200 1.296658 66 6 0 7.349375 0.587318 1.885433 67 6 0 6.240316 1.651899 1.958238 68 6 0 4.880681 0.987700 2.266443 69 6 0 4.632109 -0.182488 1.297862 70 1 0 5.904129 -1.587709 2.300302 71 1 0 6.176140 2.136689 0.978737 72 1 0 4.916227 0.586886 3.286085 73 1 0 3.725486 -0.723847 1.585296 74 1 0 8.274211 1.022752 1.493449 75 8 0 7.036783 -0.459044 0.981854 76 8 0 7.528311 0.115499 3.207177 77 1 0 8.349747 -0.400218 3.242015 78 8 0 6.583691 2.662025 2.879484 79 1 0 6.847921 2.209977 3.699116 80 8 0 3.807694 1.908777 2.247709 81 1 0 3.585924 2.076606 1.313617 82 6 0 5.624482 -2.290547 0.311803 83 8 0 6.776529 -2.855362 -0.049369 84 8 0 4.526561 -2.672327 -0.047321 85 6 0 6.670402 -3.979212 -0.947046 86 1 0 6.086336 -4.779756 -0.486617 87 1 0 6.192501 -3.673952 -1.881005 88 1 0 7.695393 -4.301473 -1.126326 89 6 0 -4.496972 0.355720 -5.657056 90 1 0 -3.698489 0.924071 -6.137946 91 1 0 -5.102853 -0.165381 -6.396304 92 1 0 -5.116450 1.023259 -5.052930 93 19 0 -3.274684 2.315307 -1.435662 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0859145 0.0296053 0.0263724 Leave Link 202 at Thu Oct 23 06:22:58 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9047.4760596843 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:22:58 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= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 759 775 785 792 797 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:23:01 2014, MaxMem= 1048576000 cpu: 23.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:23:01 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= -0.000353 -0.000730 -0.000269 Rot= 1.000000 -0.000017 0.000008 -0.000040 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 06:23:04 2014, MaxMem= 1048576000 cpu: 17.8 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07362873982 DIIS: error= 9.98D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07362873982 IErMin= 1 ErrMin= 9.98D-05 ErrMax= 9.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-05 BMatP= 3.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.879 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=1.22D-03 OVMax= 1.14D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.23D-05 CP: 1.00D+00 E= -3496.07369363655 Delta-E= -0.000064896736 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07369363655 IErMin= 2 ErrMin= 2.32D-05 ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-07 BMatP= 3.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-01 0.105D+01 Coeff: -0.520D-01 0.105D+01 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=2.37D-06 MaxDP=2.54D-04 DE=-6.49D-05 OVMax= 3.40D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.26D-06 CP: 1.00D+00 1.06D+00 E= -3496.07369337194 Delta-E= 0.000000264608 Rises=F Damp=F DIIS: error= 2.62D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07369363655 IErMin= 2 ErrMin= 2.32D-05 ErrMax= 2.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-06 BMatP= 8.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-01 0.657D+00 0.391D+00 Coeff: -0.480D-01 0.657D+00 0.391D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=1.90D-04 DE= 2.65D-07 OVMax= 3.12D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.15D-07 CP: 1.00D+00 1.08D+00 4.28D-01 E= -3496.07369463991 Delta-E= -0.000001267968 Rises=F Damp=F DIIS: error= 8.27D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07369463991 IErMin= 4 ErrMin= 8.27D-06 ErrMax= 8.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 8.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-01 0.214D+00 0.226D+00 0.578D+00 Coeff: -0.179D-01 0.214D+00 0.226D+00 0.578D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=3.91D-07 MaxDP=5.66D-05 DE=-1.27D-06 OVMax= 8.02D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.92D-07 CP: 1.00D+00 1.08D+00 4.74D-01 6.72D-01 E= -3496.07369471411 Delta-E= -0.000000074198 Rises=F Damp=F DIIS: error= 2.19D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07369471411 IErMin= 5 ErrMin= 2.19D-06 ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 1.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.638D-02 0.700D-01 0.103D+00 0.359D+00 0.474D+00 Coeff: -0.638D-02 0.700D-01 0.103D+00 0.359D+00 0.474D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=1.57D-07 MaxDP=1.51D-05 DE=-7.42D-08 OVMax= 1.92D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.93D-08 CP: 1.00D+00 1.08D+00 4.92D-01 7.51D-01 6.01D-01 E= -3496.07369472805 Delta-E= -0.000000013943 Rises=F Damp=F DIIS: error= 6.19D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07369472805 IErMin= 6 ErrMin= 6.19D-07 ErrMax= 6.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-10 BMatP= 1.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-03 0.921D-03 0.173D-01 0.901D-01 0.215D+00 0.677D+00 Coeff: -0.449D-03 0.921D-03 0.173D-01 0.901D-01 0.215D+00 0.677D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=3.97D-08 MaxDP=3.96D-06 DE=-1.39D-08 OVMax= 6.48D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.89D-08 CP: 1.00D+00 1.08D+00 4.96D-01 7.60D-01 6.48D-01 CP: 7.38D-01 E= -3496.07369472826 Delta-E= -0.000000000207 Rises=F Damp=F DIIS: error= 3.98D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07369472826 IErMin= 7 ErrMin= 3.98D-07 ErrMax= 3.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-10 BMatP= 7.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.454D-03-0.791D-02-0.989D-03 0.167D-01 0.828D-01 0.425D+00 Coeff-Com: 0.484D+00 Coeff: 0.454D-03-0.791D-02-0.989D-03 0.167D-01 0.828D-01 0.425D+00 Coeff: 0.484D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=2.41D-06 DE=-2.07D-10 OVMax= 3.29D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.06D-08 CP: 1.00D+00 1.08D+00 4.95D-01 7.63D-01 6.57D-01 CP: 8.06D-01 5.42D-01 E= -3496.07369472807 Delta-E= 0.000000000189 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -3496.07369472826 IErMin= 8 ErrMin= 1.61D-07 ErrMax= 1.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-11 BMatP= 2.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.333D-03-0.518D-02-0.245D-02 0.135D-02 0.302D-01 0.201D+00 Coeff-Com: 0.308D+00 0.466D+00 Coeff: 0.333D-03-0.518D-02-0.245D-02 0.135D-02 0.302D-01 0.201D+00 Coeff: 0.308D+00 0.466D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=5.98D-09 MaxDP=7.17D-07 DE= 1.89D-10 OVMax= 1.09D-06 SCF Done: E(RB3LYP) = -3496.07369473 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0075 KE= 3.470118426447D+03 PE=-2.626693880816D+04 EE= 1.025327062730D+04 Leave Link 502 at Thu Oct 23 06:26:36 2014, MaxMem= 1048576000 cpu: 1695.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 06:26:37 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 Thu Oct 23 06:26:37 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 06:27:58 2014, MaxMem= 1048576000 cpu: 641.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.50974943D+00 1.83325606D-01-1.50802750D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064596 -0.000059902 -0.000055198 2 6 -0.000001620 0.000003000 0.000013835 3 6 -0.000030032 -0.000027947 0.000080673 4 6 0.000061637 0.000065662 -0.000070492 5 6 -0.000045868 0.000010899 -0.000012357 6 1 0.000026813 -0.000025670 0.000017645 7 1 0.000019053 0.000014951 -0.000007194 8 1 -0.000028213 -0.000052723 -0.000036244 9 1 0.000014318 0.000045485 0.000000727 10 8 -0.000035736 -0.000003574 0.000084896 11 8 -0.000043452 0.000053673 -0.000096157 12 8 0.000091100 0.000003920 -0.000044939 13 1 -0.000034271 0.000033555 0.000014347 14 8 -0.000078172 -0.000083570 0.000004772 15 1 0.000027577 -0.000015535 0.000021734 16 6 -0.000106531 0.000047309 0.000029206 17 8 0.000146162 0.000080045 -0.000079979 18 8 0.000051948 -0.000117435 -0.000008375 19 6 -0.000134775 0.000055609 0.000030465 20 1 -0.000015904 -0.000015254 0.000037508 21 1 0.000036619 -0.000003297 0.000022125 22 1 0.000003631 0.000006033 0.000010199 23 6 0.000021592 -0.000100388 0.000081210 24 6 0.000100842 0.000072893 -0.000021725 25 6 0.000060441 -0.000103034 0.000038493 26 6 -0.000051178 0.000074449 -0.000059106 27 6 0.000029623 0.000007050 0.000100300 28 1 -0.000030854 0.000006910 -0.000006287 29 1 -0.000025779 -0.000002376 -0.000024712 30 1 -0.000023563 0.000017408 -0.000012589 31 1 0.000027191 -0.000025863 -0.000003727 32 1 0.000029488 -0.000037422 -0.000032271 33 8 -0.000075870 0.000118122 -0.000067423 34 8 0.000062479 -0.000041125 -0.000025581 35 8 -0.000060391 0.000112880 -0.000008579 36 1 0.000009846 -0.000065626 -0.000035730 37 8 -0.000071814 -0.000120865 -0.000009694 38 1 0.000071816 0.000040727 0.000060337 39 6 0.000084587 -0.000029653 -0.000105497 40 8 -0.000052400 -0.000016824 0.000013901 41 8 0.000008404 0.000024379 0.000073304 42 6 -0.000036420 0.000158244 -0.000282938 43 6 0.000179468 0.000002747 0.000053355 44 6 -0.000030247 0.000025645 -0.000070859 45 6 -0.000012015 0.000039008 0.000009456 46 6 -0.000063206 0.000009846 0.000217739 47 1 -0.000017813 -0.000023396 -0.000026707 48 1 -0.000011333 -0.000027647 0.000032813 49 1 0.000028981 0.000040230 0.000058492 50 1 -0.000003508 -0.000020239 -0.000017260 51 1 -0.000005242 0.000000794 0.000011584 52 8 -0.000085327 0.000054718 0.000105179 53 8 -0.000009914 -0.000062781 -0.000140890 54 8 -0.000068329 0.000012031 0.000018408 55 1 0.000041931 -0.000005398 0.000010407 56 8 0.000040905 -0.000029453 -0.000035253 57 1 -0.000059822 -0.000017263 0.000027256 58 6 -0.000125899 -0.000572173 0.000040156 59 8 0.000102367 0.000232850 0.000129395 60 8 0.000044564 0.000237927 -0.000069499 61 6 -0.000090466 -0.000156579 0.000041743 62 1 0.000037506 0.000005971 -0.000027687 63 1 0.000017604 0.000030615 -0.000003044 64 1 0.000074506 0.000079101 -0.000015024 65 6 0.000085902 0.000009152 -0.000017723 66 6 0.000039467 -0.000055664 -0.000102349 67 6 -0.000051211 0.000005302 0.000009623 68 6 -0.000072462 0.000015487 -0.000033037 69 6 0.000006417 -0.000004785 0.000138281 70 1 -0.000027559 0.000006748 -0.000008644 71 1 -0.000050689 -0.000023307 0.000013402 72 1 0.000029881 -0.000044435 -0.000015668 73 1 0.000024963 -0.000004496 -0.000022271 74 1 -0.000032566 0.000029760 0.000031229 75 8 -0.000038232 0.000003330 0.000019759 76 8 -0.000034564 0.000022396 0.000081602 77 1 0.000026161 -0.000000199 -0.000000907 78 8 0.000113335 0.000029660 -0.000013412 79 1 -0.000046035 -0.000010737 0.000034319 80 8 0.000039978 0.000003826 -0.000021165 81 1 -0.000015395 -0.000018330 0.000017818 82 6 -0.000028661 -0.000021765 -0.000121574 83 8 0.000006984 0.000001680 0.000010412 84 8 0.000000740 0.000061600 0.000071468 85 6 0.000014110 0.000034001 0.000035366 86 1 -0.000001616 -0.000001661 -0.000004387 87 1 -0.000005310 -0.000002866 -0.000002445 88 1 -0.000005080 -0.000012603 -0.000010531 89 6 0.000003685 -0.000024357 -0.000002315 90 1 0.000004021 0.000001666 0.000015237 91 1 0.000000459 0.000011085 -0.000005296 92 1 0.000001318 0.000005410 0.000000024 93 19 -0.000039676 0.000022427 -0.000075457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000572173 RMS 0.000068761 Leave Link 716 at Thu Oct 23 06:27:58 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 0.000225229 RMS 0.000042914 Search for a local minimum. Step number 39 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .42914D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= -6.95D-06 DEPred=-6.17D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.8013D-01 6.6720D-02 Trust test= 1.13D+00 RLast= 2.22D-02 DXMaxT set to 3.45D-01 ITU= 1 1 1 1 1 1 1 1 0 1 0 1 0 1 0 -1 -1 1 1 1 ITU= 0 1 0 -1 1 0 -1 0 -1 1 1 0 -1 0 0 0 -1 1 0 Eigenvalues --- 0.00152 0.00316 0.00338 0.00365 0.00443 Eigenvalues --- 0.00499 0.00507 0.00628 0.00646 0.00732 Eigenvalues --- 0.00789 0.00842 0.00997 0.01090 0.01158 Eigenvalues --- 0.01308 0.01338 0.01436 0.01491 0.01498 Eigenvalues --- 0.01503 0.01508 0.01534 0.01555 0.01598 Eigenvalues --- 0.01684 0.01700 0.01714 0.01723 0.01776 Eigenvalues --- 0.01876 0.01966 0.01988 0.02156 0.02218 Eigenvalues --- 0.02261 0.02376 0.02511 0.02777 0.02832 Eigenvalues --- 0.03130 0.03249 0.03288 0.03347 0.03557 Eigenvalues --- 0.03719 0.03860 0.04222 0.04239 0.04251 Eigenvalues --- 0.04320 0.04444 0.04487 0.04552 0.04598 Eigenvalues --- 0.04638 0.04679 0.04757 0.04879 0.04893 Eigenvalues --- 0.04989 0.05058 0.05141 0.05206 0.05253 Eigenvalues --- 0.05312 0.05392 0.05417 0.05626 0.05673 Eigenvalues --- 0.05768 0.05816 0.05869 0.05989 0.06136 Eigenvalues --- 0.06292 0.06303 0.06448 0.06559 0.06636 Eigenvalues --- 0.06790 0.06927 0.06968 0.07009 0.07109 Eigenvalues --- 0.07145 0.07204 0.07268 0.07311 0.07648 Eigenvalues --- 0.07681 0.07807 0.07994 0.08295 0.08670 Eigenvalues --- 0.08730 0.09214 0.09662 0.09829 0.10096 Eigenvalues --- 0.10199 0.10318 0.10359 0.10414 0.10556 Eigenvalues --- 0.10783 0.10783 0.10818 0.11112 0.11298 Eigenvalues --- 0.11439 0.11877 0.11926 0.12288 0.13069 Eigenvalues --- 0.14561 0.14747 0.15347 0.15477 0.15777 Eigenvalues --- 0.15929 0.15936 0.15985 0.15994 0.15997 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16016 0.16025 0.16038 0.16052 0.16066 Eigenvalues --- 0.16085 0.16154 0.16227 0.16331 0.16400 Eigenvalues --- 0.16723 0.17064 0.17412 0.18088 0.18195 Eigenvalues --- 0.18415 0.18768 0.19138 0.19347 0.19528 Eigenvalues --- 0.19628 0.20003 0.20185 0.20215 0.20680 Eigenvalues --- 0.21477 0.21965 0.22572 0.22916 0.23353 Eigenvalues --- 0.23894 0.24237 0.24643 0.24842 0.24942 Eigenvalues --- 0.24988 0.25026 0.25049 0.25091 0.25244 Eigenvalues --- 0.25301 0.25341 0.25626 0.26052 0.26070 Eigenvalues --- 0.26324 0.26450 0.26605 0.26728 0.26988 Eigenvalues --- 0.27096 0.27482 0.27790 0.28591 0.28882 Eigenvalues --- 0.29366 0.29773 0.30162 0.30786 0.31249 Eigenvalues --- 0.31306 0.31416 0.31498 0.31601 0.31613 Eigenvalues --- 0.31644 0.31708 0.31744 0.31834 0.31893 Eigenvalues --- 0.31912 0.31933 0.31973 0.32006 0.32060 Eigenvalues --- 0.32100 0.32149 0.33247 0.33755 0.33769 Eigenvalues --- 0.34034 0.34057 0.34155 0.34177 0.34208 Eigenvalues --- 0.34226 0.34231 0.34261 0.34445 0.34454 Eigenvalues --- 0.34512 0.36672 0.37115 0.38163 0.39873 Eigenvalues --- 0.40074 0.40671 0.40757 0.41031 0.41437 Eigenvalues --- 0.41767 0.41947 0.42623 0.43034 0.43300 Eigenvalues --- 0.43370 0.43430 0.43632 0.43821 0.44183 Eigenvalues --- 0.45145 0.45427 0.45570 0.45794 0.45956 Eigenvalues --- 0.46089 0.46473 0.46987 0.47240 0.47981 Eigenvalues --- 0.50609 0.52374 0.53141 0.54499 0.54732 Eigenvalues --- 0.56569 0.57529 0.57677 0.57712 0.57787 Eigenvalues --- 0.57999 0.58141 0.58174 0.58359 0.60311 Eigenvalues --- 0.67975 0.78934 0.91798 0.96243 0.96886 Eigenvalues --- 1.01199 2.20283 3.44492 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-2.26148907D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.80D-06 SmlDif= 1.00D-05 RMS Error= 0.1356808063D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.18407 0.11458 -0.41638 -0.11880 0.23653 Iteration 1 RMS(Cart)= 0.00785625 RMS(Int)= 0.00001183 Iteration 2 RMS(Cart)= 0.00002073 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 ITry= 1 IFail=0 DXMaxC= 4.37D-02 DCOld= 1.00D+10 DXMaxT= 3.45D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53921 0.00005 0.00004 0.00018 0.00022 2.53944 R2 2.58873 -0.00002 -0.00014 -0.00019 -0.00033 2.58840 R3 2.85580 0.00003 0.00011 0.00029 0.00040 2.85620 R4 2.87845 -0.00007 -0.00005 -0.00027 -0.00032 2.87813 R5 2.06578 -0.00004 0.00002 -0.00016 -0.00013 2.06564 R6 2.72131 0.00002 -0.00011 -0.00014 -0.00025 2.72106 R7 2.64123 0.00003 0.00003 -0.00022 -0.00019 2.64103 R8 2.92710 -0.00008 0.00000 -0.00050 -0.00050 2.92660 R9 2.07172 -0.00002 0.00003 -0.00010 -0.00007 2.07165 R10 2.70867 0.00006 0.00004 0.00015 0.00019 2.70886 R11 2.84514 -0.00005 -0.00006 -0.00014 -0.00020 2.84494 R12 2.07691 0.00000 0.00002 -0.00005 -0.00003 2.07688 R13 2.69134 0.00011 0.00009 0.00034 0.00043 2.69178 R14 2.04897 -0.00003 0.00004 -0.00008 -0.00004 2.04892 R15 2.73979 0.00003 0.00011 -0.00008 0.00003 2.73982 R16 1.83314 0.00004 -0.00004 0.00008 0.00005 1.83319 R17 1.83322 0.00004 -0.00004 0.00007 0.00003 1.83325 R18 2.53421 0.00009 0.00000 0.00005 0.00005 2.53425 R19 2.28686 0.00011 0.00008 -0.00003 0.00005 2.28691 R20 2.71908 0.00010 -0.00004 0.00018 0.00014 2.71922 R21 2.06173 0.00000 0.00003 0.00001 0.00004 2.06177 R22 2.06441 -0.00003 0.00001 -0.00011 -0.00010 2.06431 R23 2.06617 0.00000 0.00001 -0.00001 0.00000 2.06617 R24 2.93768 -0.00001 0.00006 -0.00003 0.00002 2.93770 R25 2.06477 0.00000 0.00006 -0.00001 0.00005 2.06482 R26 2.68529 -0.00006 -0.00012 -0.00017 -0.00030 2.68499 R27 2.90252 -0.00003 -0.00005 -0.00004 -0.00009 2.90244 R28 2.92004 0.00005 -0.00006 0.00006 -0.00001 2.92003 R29 2.06290 -0.00005 0.00008 -0.00011 -0.00002 2.06288 R30 2.71318 -0.00001 -0.00014 -0.00009 -0.00023 2.71296 R31 2.62481 -0.00005 -0.00005 -0.00019 -0.00024 2.62457 R32 2.91540 0.00001 0.00013 -0.00009 0.00004 2.91544 R33 2.06512 -0.00001 0.00005 -0.00009 -0.00004 2.06508 R34 2.67893 -0.00008 -0.00014 -0.00013 -0.00027 2.67865 R35 2.89704 -0.00006 0.00012 -0.00052 -0.00039 2.89665 R36 2.08442 -0.00002 0.00003 -0.00011 -0.00007 2.08434 R37 2.67519 0.00007 0.00003 0.00018 0.00021 2.67540 R38 2.07012 0.00000 0.00003 -0.00010 -0.00007 2.07005 R39 2.74497 -0.00005 -0.00001 -0.00021 -0.00022 2.74475 R40 1.83563 0.00006 -0.00002 0.00011 0.00009 1.83572 R41 1.83888 0.00007 -0.00002 0.00010 0.00009 1.83896 R42 2.51202 0.00002 0.00005 -0.00006 -0.00001 2.51201 R43 2.30442 0.00004 0.00006 0.00002 0.00009 2.30450 R44 2.73462 -0.00001 -0.00001 0.00001 0.00000 2.73463 R45 2.91076 -0.00012 -0.00022 -0.00048 -0.00071 2.91005 R46 2.07607 -0.00001 0.00002 -0.00007 -0.00004 2.07603 R47 2.67034 0.00010 0.00015 0.00015 0.00030 2.67065 R48 2.90602 -0.00004 0.00011 -0.00002 0.00009 2.90611 R49 2.88815 -0.00003 0.00003 0.00000 0.00003 2.88818 R50 2.06871 0.00000 0.00011 -0.00011 0.00000 2.06871 R51 2.73606 0.00012 -0.00009 0.00008 -0.00001 2.73605 R52 2.63310 -0.00006 -0.00006 -0.00021 -0.00026 2.63283 R53 2.92509 -0.00005 0.00002 -0.00029 -0.00027 2.92482 R54 2.07517 0.00001 0.00007 -0.00008 -0.00001 2.07516 R55 2.68385 -0.00001 -0.00004 0.00001 -0.00003 2.68382 R56 2.91470 -0.00006 -0.00009 -0.00052 -0.00061 2.91409 R57 2.06940 -0.00001 0.00006 -0.00008 -0.00002 2.06938 R58 2.66160 0.00005 -0.00002 0.00017 0.00016 2.66175 R59 2.06357 0.00000 0.00010 -0.00005 0.00005 2.06362 R60 2.72893 0.00007 0.00002 0.00007 0.00008 2.72902 R61 1.83730 0.00004 -0.00004 0.00008 0.00004 1.83733 R62 1.83556 0.00006 0.00000 0.00013 0.00014 1.83569 R63 2.49164 0.00004 0.00015 -0.00033 -0.00018 2.49146 R64 2.32493 0.00014 0.00012 0.00006 0.00018 2.32511 R65 6.71632 0.00005 0.00122 0.00500 0.00623 6.72254 R66 2.76669 0.00004 -0.00008 0.00009 0.00002 2.76670 R67 4.89791 0.00002 -0.00081 -0.00041 -0.00122 4.89669 R68 2.05717 0.00003 0.00013 0.00006 0.00019 2.05735 R69 2.05742 -0.00002 0.00004 -0.00003 0.00001 2.05744 R70 2.05919 -0.00005 -0.00013 -0.00019 -0.00032 2.05887 R71 2.89401 -0.00004 0.00010 0.00006 0.00015 2.89417 R72 2.08236 -0.00001 0.00004 -0.00009 -0.00005 2.08231 R73 2.68780 -0.00005 0.00000 -0.00005 -0.00004 2.68776 R74 2.88883 -0.00002 0.00001 0.00007 0.00009 2.88892 R75 2.90836 0.00000 0.00020 -0.00002 0.00019 2.90855 R76 2.06886 -0.00003 0.00004 -0.00013 -0.00009 2.06877 R77 2.67851 0.00000 -0.00010 -0.00006 -0.00016 2.67835 R78 2.67357 0.00007 -0.00002 0.00009 0.00007 2.67364 R79 2.91824 -0.00003 -0.00001 -0.00013 -0.00014 2.91810 R80 2.06885 -0.00002 0.00004 -0.00011 -0.00006 2.06879 R81 2.66375 0.00004 -0.00006 0.00008 0.00001 2.66376 R82 2.90875 -0.00006 -0.00007 -0.00029 -0.00035 2.90840 R83 2.07146 0.00000 0.00006 -0.00004 0.00002 2.07148 R84 2.67250 -0.00003 -0.00005 0.00009 0.00004 2.67254 R85 2.06806 -0.00002 0.00005 -0.00011 -0.00006 2.06801 R86 1.83404 0.00002 -0.00004 0.00007 0.00002 1.83406 R87 1.83796 0.00002 -0.00004 0.00005 0.00001 1.83797 R88 1.84176 -0.00002 -0.00007 0.00005 -0.00002 1.84173 R89 2.51885 -0.00001 0.00005 -0.00007 -0.00002 2.51884 R90 2.29907 -0.00004 -0.00001 -0.00006 -0.00007 2.29900 R91 2.72548 -0.00002 -0.00005 0.00006 0.00001 2.72549 R92 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R93 2.06478 0.00000 0.00001 0.00000 0.00001 2.06479 R94 2.05850 0.00000 0.00001 -0.00001 -0.00001 2.05850 R95 2.06305 0.00000 0.00000 -0.00002 -0.00002 2.06303 R96 2.05722 0.00000 0.00001 -0.00001 0.00000 2.05722 R97 2.06519 0.00000 0.00000 -0.00001 -0.00001 2.06519 A1 2.14346 -0.00003 0.00015 0.00006 0.00021 2.14367 A2 2.20503 0.00005 -0.00036 0.00000 -0.00037 2.20466 A3 1.92787 -0.00002 0.00019 -0.00008 0.00011 1.92798 A4 1.91341 0.00003 -0.00015 -0.00019 -0.00034 1.91307 A5 1.90547 0.00000 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0.00021 -3.11266 D197 1.04719 -0.00002 -0.00050 0.00049 -0.00001 1.04717 D198 1.03564 0.00001 -0.00014 -0.00035 -0.00049 1.03514 D199 -1.04899 0.00000 -0.00028 -0.00035 -0.00063 -1.04962 D200 -3.08813 -0.00008 -0.00035 -0.00047 -0.00083 -3.08895 D201 2.76574 0.00002 -0.00121 0.00032 -0.00089 2.76485 D202 -0.42677 0.00000 -0.00109 0.00000 -0.00109 -0.42786 D203 -1.46332 -0.00002 -0.00118 -0.00003 -0.00121 -1.46453 D204 1.62736 -0.00004 -0.00106 -0.00035 -0.00141 1.62594 D205 0.60759 0.00003 -0.00110 0.00014 -0.00096 0.60663 D206 -2.58492 0.00001 -0.00099 -0.00018 -0.00116 -2.58609 D207 2.96472 0.00000 -0.00002 0.00053 0.00051 2.96523 D208 0.89986 0.00002 -0.00011 0.00084 0.00074 0.90059 D209 -1.12278 0.00002 -0.00003 0.00072 0.00069 -1.12209 D210 0.93228 0.00000 -0.00010 0.00039 0.00029 0.93257 D211 -1.13258 0.00002 -0.00018 0.00070 0.00051 -1.13207 D212 3.12797 0.00003 -0.00011 0.00058 0.00047 3.12844 D213 -1.21408 -0.00003 0.00006 0.00022 0.00028 -1.21380 D214 3.00424 0.00000 -0.00003 0.00053 0.00051 3.00475 D215 0.98161 0.00000 0.00005 0.00041 0.00046 0.98207 D216 -1.01834 0.00000 0.00039 -0.00045 -0.00005 -1.01840 D217 -3.11201 0.00002 0.00034 -0.00025 0.00008 -3.11193 D218 1.06762 -0.00002 0.00036 -0.00053 -0.00017 1.06745 D219 -2.91474 0.00002 0.00037 0.00047 0.00084 -2.91390 D220 -0.81710 -0.00003 0.00038 -0.00004 0.00034 -0.81677 D221 1.21895 0.00003 0.00027 0.00043 0.00070 1.21965 D222 -0.88448 0.00001 -0.00037 0.00059 0.00022 -0.88425 D223 1.17762 -0.00002 -0.00050 0.00024 -0.00026 1.17736 D224 -3.06550 0.00000 -0.00069 0.00089 0.00020 -3.06530 D225 1.17315 0.00002 -0.00026 0.00048 0.00022 1.17337 D226 -3.04794 -0.00002 -0.00040 0.00014 -0.00026 -3.04820 D227 -1.00787 0.00000 -0.00059 0.00078 0.00020 -1.00768 D228 -3.05486 0.00004 -0.00029 0.00069 0.00040 -3.05446 D229 -0.99276 0.00000 -0.00043 0.00034 -0.00009 -0.99285 D230 1.04730 0.00002 -0.00062 0.00099 0.00037 1.04768 D231 -0.87274 -0.00003 -0.00045 -0.00150 -0.00196 -0.87470 D232 1.29492 -0.00003 -0.00058 -0.00141 -0.00199 1.29293 D233 -2.91132 -0.00003 -0.00051 -0.00151 -0.00202 -2.91334 D234 -1.16480 0.00003 0.00102 -0.00146 -0.00044 -1.16524 D235 0.91157 -0.00002 0.00071 -0.00112 -0.00042 0.91115 D236 3.03060 -0.00001 0.00058 -0.00095 -0.00037 3.03023 D237 3.05513 0.00004 0.00124 -0.00119 0.00005 3.05518 D238 -1.15168 0.00000 0.00092 -0.00085 0.00007 -1.15161 D239 0.96735 0.00001 0.00079 -0.00068 0.00012 0.96746 D240 1.02911 0.00003 0.00131 -0.00180 -0.00049 1.02862 D241 3.10548 -0.00001 0.00099 -0.00146 -0.00047 3.10501 D242 -1.05867 0.00000 0.00086 -0.00129 -0.00043 -1.05910 D243 1.36550 0.00001 -0.00041 -0.00079 -0.00120 1.36430 D244 -0.80339 0.00001 -0.00051 -0.00062 -0.00112 -0.80451 D245 -2.85333 0.00002 -0.00055 -0.00065 -0.00120 -2.85453 D246 3.10942 -0.00002 -0.00009 -0.00050 -0.00059 3.10883 D247 0.01960 0.00000 -0.00021 -0.00015 -0.00037 0.01923 D248 -1.05385 0.00001 -0.00009 -0.00006 -0.00014 -1.05399 D249 1.05627 -0.00001 -0.00003 -0.00024 -0.00027 1.05599 D250 3.14110 0.00000 -0.00006 -0.00014 -0.00020 3.14090 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.043717 0.001800 NO RMS Displacement 0.007856 0.001200 NO Predicted change in Energy=-4.672440D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:27:58 2014, MaxMem= 1048576000 cpu: 2.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.522158 0.475316 1.910093 2 6 0 -4.749997 -0.516365 -0.230710 3 6 0 -6.087019 0.193540 -0.398211 4 6 0 -6.812157 0.161393 0.969845 5 6 0 -5.853125 0.450372 2.093770 6 1 0 -6.696418 -0.349436 -1.130071 7 1 0 -7.598110 0.929394 0.951509 8 1 0 -6.264786 0.609030 3.084198 9 1 0 -4.914649 -1.517720 0.175524 10 8 0 -3.934935 0.221830 0.698870 11 8 0 -3.999975 -0.554744 -1.409357 12 8 0 -5.831310 1.535099 -0.833717 13 1 0 -6.685882 1.954121 -1.021308 14 8 0 -7.487146 -1.082810 1.129022 15 1 0 -6.944624 -1.664560 1.684326 16 6 0 -3.471987 0.609178 2.988824 17 8 0 -3.678668 1.423947 4.033765 18 8 0 -2.473767 -0.072856 2.934783 19 6 0 -4.563723 2.558376 4.015756 20 1 0 -4.050402 3.342891 4.573801 21 1 0 -4.768357 2.898325 2.997982 22 1 0 -5.500514 2.309299 4.521562 23 6 0 -2.564162 -1.529048 -3.090683 24 6 0 -0.928914 -0.748328 -1.497607 25 6 0 -1.396294 -1.652212 -0.334750 26 6 0 -2.553234 -2.543017 -0.832893 27 6 0 -3.449123 -1.822544 -1.846748 28 1 0 -2.610366 -2.399319 -3.749761 29 1 0 -1.762041 -1.020388 0.478407 30 1 0 -2.098796 -3.378194 -1.391953 31 1 0 -4.282220 -2.473777 -2.132746 32 1 0 -1.471226 0.198408 -1.462348 33 8 0 -1.190337 -1.369507 -2.765219 34 8 0 0.441071 -0.532603 -1.423152 35 8 0 -0.384216 -2.454558 0.249371 36 1 0 0.171498 -2.828319 -0.454293 37 8 0 -3.336158 -3.047579 0.233327 38 1 0 -2.716649 -3.390175 0.901034 39 6 0 -3.079233 -0.314232 -3.876761 40 8 0 -3.931015 -0.694677 -4.823738 41 8 0 -2.753211 0.840523 -3.659029 42 6 0 1.325342 1.682343 -0.999434 43 6 0 3.235030 0.173793 -0.655838 44 6 0 3.459783 0.314664 -2.161006 45 6 0 2.136702 0.290327 -2.963743 46 6 0 0.926315 0.665730 -2.085099 47 1 0 1.649717 2.597897 -1.512695 48 1 0 4.081634 -0.526288 -2.495645 49 1 0 2.250821 1.070172 -3.724003 50 1 0 0.128863 1.078292 -2.706688 51 1 0 2.810410 -0.802114 -0.399516 52 8 0 2.358561 1.212789 -0.157271 53 8 0 4.466854 0.355321 -0.030725 54 8 0 4.068062 1.568466 -2.434855 55 1 0 4.832955 1.646728 -1.839765 56 8 0 1.908432 -0.919638 -3.647746 57 1 0 1.396933 -1.493981 -3.054341 58 6 0 0.056703 2.070337 -0.221619 59 8 0 -0.213848 1.710204 1.017474 60 8 0 -0.788790 2.719630 -0.835979 61 6 0 0.557609 0.816992 1.883816 62 1 0 1.492572 1.287649 2.183152 63 1 0 -0.106613 0.662726 2.732570 64 1 0 0.735585 -0.129850 1.375050 65 6 0 5.830643 -1.140703 1.291577 66 6 0 7.349790 0.585450 1.886243 67 6 0 6.239344 1.648383 1.963926 68 6 0 4.880871 0.981235 2.270520 69 6 0 4.633450 -0.185579 1.297882 70 1 0 5.908198 -1.593530 2.293148 71 1 0 6.173588 2.136758 0.986350 72 1 0 4.918022 0.576399 3.288527 73 1 0 3.728004 -0.729551 1.583974 74 1 0 8.273728 1.024007 1.495758 75 8 0 7.038363 -0.457719 0.978710 76 8 0 7.529790 0.108694 3.206111 77 1 0 8.352276 -0.405507 3.238838 78 8 0 6.582537 2.655335 2.888717 79 1 0 6.846313 2.200359 3.706879 80 8 0 3.806645 1.900973 2.255825 81 1 0 3.584865 2.072729 1.322463 82 6 0 5.627005 -2.287983 0.301952 83 8 0 6.779020 -2.849636 -0.064190 84 8 0 4.528767 -2.669592 -0.056258 85 6 0 6.672229 -3.970049 -0.966079 86 1 0 6.090519 -4.773271 -0.507332 87 1 0 6.191356 -3.661759 -1.897519 88 1 0 7.697150 -4.290208 -1.149461 89 6 0 -4.496189 0.344911 -5.656769 90 1 0 -3.697232 0.909850 -6.140859 91 1 0 -5.104501 -0.177247 -6.393270 92 1 0 -5.113148 1.015841 -5.053830 93 19 0 -3.274263 2.314515 -1.446466 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0859573 0.0296153 0.0263716 Leave Link 202 at Thu Oct 23 06:27:58 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9048.0840887363 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:27:58 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= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 758 771 785 791 796 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:28:01 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:28:01 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= -0.000140 -0.000447 0.000008 Rot= 1.000000 -0.000001 0.000048 -0.000007 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.86182503348 Leave Link 401 at Thu Oct 23 06:28:20 2014, MaxMem= 1048576000 cpu: 151.6 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07349613700 DIIS: error= 1.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07349613700 IErMin= 1 ErrMin= 1.39D-04 ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-04 BMatP= 1.07D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.879 Goal= None Shift= 0.000 RMSDP=1.99D-05 MaxDP=1.44D-03 OVMax= 1.70D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.99D-05 CP: 1.00D+00 E= -3496.07369543501 Delta-E= -0.000199298001 Rises=F Damp=F DIIS: error= 2.85D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07369543501 IErMin= 2 ErrMin= 2.85D-05 ErrMax= 2.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-06 BMatP= 1.07D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.577D-01 0.106D+01 Coeff: -0.577D-01 0.106D+01 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=4.02D-06 MaxDP=2.99D-04 DE=-1.99D-04 OVMax= 4.59D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.75D-06 CP: 1.00D+00 1.07D+00 E= -3496.07369549850 Delta-E= -0.000000063490 Rises=F Damp=F DIIS: error= 3.64D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07369549850 IErMin= 2 ErrMin= 2.85D-05 ErrMax= 3.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-06 BMatP= 2.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-01 0.638D+00 0.409D+00 Coeff: -0.471D-01 0.638D+00 0.409D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=2.04D-04 DE=-6.35D-08 OVMax= 4.10D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.18D-06 CP: 1.00D+00 1.09D+00 4.48D-01 E= -3496.07369823775 Delta-E= -0.000002739258 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07369823775 IErMin= 4 ErrMin= 1.35D-05 ErrMax= 1.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-07 BMatP= 2.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-01 0.224D+00 0.242D+00 0.552D+00 Coeff: -0.186D-01 0.224D+00 0.242D+00 0.552D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=6.71D-07 MaxDP=8.64D-05 DE=-2.74D-06 OVMax= 1.26D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.93D-07 CP: 1.00D+00 1.09D+00 5.08D-01 6.70D-01 E= -3496.07369843305 Delta-E= -0.000000195294 Rises=F Damp=F DIIS: error= 6.65D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07369843305 IErMin= 5 ErrMin= 6.65D-06 ErrMax= 6.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-08 BMatP= 3.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.641D-02 0.705D-01 0.111D+00 0.363D+00 0.463D+00 Coeff: -0.641D-02 0.705D-01 0.111D+00 0.363D+00 0.463D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.59D-07 MaxDP=2.55D-05 DE=-1.95D-07 OVMax= 4.14D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.38D-07 CP: 1.00D+00 1.09D+00 5.16D-01 7.48D-01 6.03D-01 E= -3496.07369847724 Delta-E= -0.000000044194 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07369847724 IErMin= 6 ErrMin= 1.35D-06 ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-09 BMatP= 5.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.477D-03 0.146D-02 0.201D-01 0.962D-01 0.209D+00 0.674D+00 Coeff: -0.477D-03 0.146D-02 0.201D-01 0.962D-01 0.209D+00 0.674D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=6.76D-08 MaxDP=1.09D-05 DE=-4.42D-08 OVMax= 1.23D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.98D-08 CP: 1.00D+00 1.09D+00 5.21D-01 7.58D-01 6.47D-01 CP: 7.57D-01 E= -3496.07369847849 Delta-E= -0.000000001253 Rises=F Damp=F DIIS: error= 7.32D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07369847849 IErMin= 7 ErrMin= 7.32D-07 ErrMax= 7.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-10 BMatP= 2.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.395D-03-0.712D-02 0.471D-03 0.210D-01 0.817D-01 0.426D+00 Coeff-Com: 0.478D+00 Coeff: 0.395D-03-0.712D-02 0.471D-03 0.210D-01 0.817D-01 0.426D+00 Coeff: 0.478D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=3.01D-08 MaxDP=4.41D-06 DE=-1.25D-09 OVMax= 5.25D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.86D-08 CP: 1.00D+00 1.09D+00 5.21D-01 7.62D-01 6.56D-01 CP: 8.09D-01 5.68D-01 E= -3496.07369847933 Delta-E= -0.000000000831 Rises=F Damp=F DIIS: error= 2.35D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07369847933 IErMin= 8 ErrMin= 2.35D-07 ErrMax= 2.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-11 BMatP= 6.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-03-0.454D-02-0.210D-02 0.131D-02 0.237D-01 0.174D+00 Coeff-Com: 0.287D+00 0.520D+00 Coeff: 0.299D-03-0.454D-02-0.210D-02 0.131D-02 0.237D-01 0.174D+00 Coeff: 0.287D+00 0.520D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=1.32D-06 DE=-8.31D-10 OVMax= 1.62D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.15D-09 CP: 1.00D+00 1.09D+00 5.21D-01 7.62D-01 6.59D-01 CP: 8.25D-01 6.30D-01 6.93D-01 E= -3496.07369847946 Delta-E= -0.000000000135 Rises=F Damp=F DIIS: error= 7.36D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07369847946 IErMin= 9 ErrMin= 7.36D-08 ErrMax= 7.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-12 BMatP= 6.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.934D-04-0.126D-02-0.115D-02-0.254D-02-0.264D-03 0.269D-01 Coeff-Com: 0.783D-01 0.290D+00 0.610D+00 Coeff: 0.934D-04-0.126D-02-0.115D-02-0.254D-02-0.264D-03 0.269D-01 Coeff: 0.783D-01 0.290D+00 0.610D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=3.58D-09 MaxDP=4.45D-07 DE=-1.35D-10 OVMax= 5.53D-07 SCF Done: E(RB3LYP) = -3496.07369848 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0075 KE= 3.470120923157D+03 PE=-2.626815435440D+04 EE= 1.025387564403D+04 Leave Link 502 at Thu Oct 23 06:32:18 2014, MaxMem= 1048576000 cpu: 1896.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 06:32:19 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 Thu Oct 23 06:32:19 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 06:33:40 2014, MaxMem= 1048576000 cpu: 641.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.50234899D+00 1.88908629D-01-1.52915858D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012028 0.000050268 0.000063224 2 6 -0.000182593 0.000012705 0.000059618 3 6 -0.000024558 -0.000030138 0.000081083 4 6 0.000029729 0.000024371 -0.000003272 5 6 0.000089803 0.000036307 0.000012554 6 1 0.000019968 0.000002851 -0.000044519 7 1 -0.000030775 -0.000000333 0.000037676 8 1 -0.000014973 -0.000013638 0.000005400 9 1 0.000001057 0.000029548 0.000015333 10 8 0.000065105 0.000040885 -0.000037828 11 8 0.000086371 -0.000030346 -0.000026235 12 8 0.000025436 -0.000057085 -0.000050060 13 1 -0.000009727 0.000053818 0.000011898 14 8 -0.000024461 0.000026120 -0.000033761 15 1 0.000012436 0.000000074 0.000009624 16 6 -0.000189861 -0.000171213 0.000158343 17 8 0.000150949 0.000119624 -0.000136868 18 8 0.000064383 -0.000019140 -0.000092592 19 6 -0.000116782 -0.000017595 0.000033619 20 1 -0.000000948 -0.000028011 0.000013981 21 1 0.000014861 0.000002805 -0.000011740 22 1 -0.000012841 -0.000003077 -0.000019002 23 6 -0.000002767 -0.000125590 -0.000011416 24 6 -0.000032705 0.000047361 0.000132861 25 6 0.000002828 -0.000101737 -0.000037998 26 6 0.000046174 0.000041925 -0.000086618 27 6 -0.000013014 0.000060298 -0.000034269 28 1 -0.000030186 0.000002184 -0.000000659 29 1 -0.000012332 0.000041025 0.000010476 30 1 -0.000007770 -0.000018531 -0.000028064 31 1 -0.000011092 -0.000009854 -0.000049709 32 1 0.000044007 -0.000000825 0.000047792 33 8 0.000003221 -0.000040670 -0.000018947 34 8 -0.000009208 0.000020128 -0.000019612 35 8 0.000038551 0.000125548 0.000033729 36 1 -0.000011776 -0.000060568 0.000001636 37 8 0.000032893 -0.000064300 -0.000010787 38 1 0.000025300 0.000005740 0.000027547 39 6 0.000006053 0.000042511 -0.000039536 40 8 -0.000007809 -0.000029317 -0.000018137 41 8 -0.000025142 -0.000019390 0.000054078 42 6 -0.000024737 0.000085017 -0.000052261 43 6 0.000077788 -0.000155138 -0.000040369 44 6 -0.000013281 -0.000015216 -0.000017664 45 6 0.000008882 -0.000012214 -0.000012719 46 6 -0.000048562 -0.000025341 0.000065668 47 1 0.000002680 -0.000018994 -0.000024946 48 1 0.000024489 -0.000001687 0.000021058 49 1 -0.000008829 -0.000007900 -0.000020556 50 1 0.000031154 -0.000004141 -0.000012027 51 1 -0.000038307 0.000012063 -0.000012421 52 8 -0.000069251 0.000099476 0.000055778 53 8 0.000022321 0.000088400 -0.000028244 54 8 0.000010101 -0.000000065 -0.000009065 55 1 0.000025532 0.000015051 -0.000000951 56 8 0.000066769 0.000020391 -0.000029602 57 1 -0.000016057 0.000023475 -0.000004311 58 6 -0.000079238 -0.000242161 0.000081229 59 8 0.000126850 0.000182422 -0.000033193 60 8 -0.000039839 0.000106941 -0.000032137 61 6 -0.000081351 0.000011922 0.000100682 62 1 -0.000035322 -0.000052803 -0.000001411 63 1 0.000042627 -0.000013113 0.000005648 64 1 0.000045918 -0.000035815 -0.000041253 65 6 0.000049662 0.000018579 -0.000021931 66 6 0.000006964 0.000019852 -0.000052252 67 6 -0.000011877 -0.000032196 -0.000013023 68 6 0.000012244 0.000050327 -0.000003939 69 6 -0.000011367 -0.000087144 0.000050673 70 1 -0.000015930 0.000004251 0.000006152 71 1 -0.000018220 0.000003768 -0.000004280 72 1 -0.000033078 -0.000011021 -0.000009525 73 1 0.000013090 -0.000006673 0.000004365 74 1 0.000002515 0.000013572 0.000018580 75 8 -0.000069082 -0.000037426 -0.000007376 76 8 0.000000234 0.000007188 0.000070819 77 1 0.000012709 0.000001159 -0.000000339 78 8 0.000058585 0.000018150 -0.000019495 79 1 -0.000026779 0.000000133 0.000027618 80 8 0.000072095 -0.000014822 0.000010901 81 1 -0.000022054 -0.000019895 0.000007688 82 6 0.000023500 0.000036633 -0.000039724 83 8 -0.000001424 -0.000000174 0.000012845 84 8 -0.000022361 -0.000012454 0.000024599 85 6 -0.000001711 0.000027737 0.000010121 86 1 -0.000000104 -0.000001781 -0.000000906 87 1 -0.000001175 -0.000004296 -0.000003602 88 1 0.000002865 0.000002980 0.000003046 89 6 0.000012876 -0.000011945 0.000011145 90 1 -0.000003132 0.000012702 0.000002955 91 1 0.000005720 -0.000007279 0.000006708 92 1 -0.000008268 0.000011197 -0.000005431 93 19 -0.000032608 0.000013573 -0.000042166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242161 RMS 0.000050174 Leave Link 716 at Thu Oct 23 06:33:40 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 0.000314036 RMS 0.000034721 Search for a local minimum. Step number 40 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .34721D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= -3.75D-06 DEPred=-4.67D-06 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-02 DXNew= 5.8013D-01 9.2150D-02 Trust test= 8.03D-01 RLast= 3.07D-02 DXMaxT set to 3.45D-01 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 0 -1 -1 1 1 ITU= 1 0 1 0 -1 1 0 -1 0 -1 1 1 0 -1 0 0 0 -1 1 0 Eigenvalues --- 0.00164 0.00313 0.00334 0.00401 0.00447 Eigenvalues --- 0.00497 0.00507 0.00583 0.00644 0.00705 Eigenvalues --- 0.00777 0.00837 0.00996 0.01032 0.01156 Eigenvalues --- 0.01284 0.01332 0.01422 0.01457 0.01500 Eigenvalues --- 0.01502 0.01504 0.01523 0.01559 0.01599 Eigenvalues --- 0.01673 0.01694 0.01713 0.01723 0.01780 Eigenvalues --- 0.01874 0.01946 0.02027 0.02146 0.02231 Eigenvalues --- 0.02264 0.02456 0.02497 0.02665 0.02827 Eigenvalues --- 0.03129 0.03253 0.03292 0.03348 0.03555 Eigenvalues --- 0.03780 0.03875 0.04213 0.04229 0.04273 Eigenvalues --- 0.04324 0.04463 0.04520 0.04553 0.04585 Eigenvalues --- 0.04657 0.04671 0.04764 0.04868 0.04904 Eigenvalues --- 0.05002 0.05099 0.05135 0.05201 0.05253 Eigenvalues --- 0.05311 0.05389 0.05425 0.05637 0.05659 Eigenvalues --- 0.05786 0.05798 0.05913 0.05944 0.06135 Eigenvalues --- 0.06252 0.06301 0.06473 0.06553 0.06675 Eigenvalues --- 0.06811 0.06943 0.06989 0.07032 0.07124 Eigenvalues --- 0.07128 0.07189 0.07268 0.07328 0.07632 Eigenvalues --- 0.07717 0.07847 0.08006 0.08280 0.08667 Eigenvalues --- 0.08812 0.09206 0.09654 0.09819 0.10164 Eigenvalues --- 0.10223 0.10325 0.10350 0.10392 0.10566 Eigenvalues --- 0.10780 0.10782 0.10817 0.11142 0.11314 Eigenvalues --- 0.11436 0.11845 0.11962 0.12292 0.13220 Eigenvalues --- 0.14580 0.14823 0.15475 0.15581 0.15744 Eigenvalues --- 0.15897 0.15944 0.15983 0.15992 0.15997 Eigenvalues --- 0.15999 0.16000 0.16001 0.16006 0.16011 Eigenvalues --- 0.16016 0.16027 0.16033 0.16051 0.16073 Eigenvalues --- 0.16089 0.16178 0.16226 0.16333 0.16510 Eigenvalues --- 0.16675 0.17037 0.17422 0.18071 0.18234 Eigenvalues --- 0.18419 0.18749 0.19127 0.19334 0.19549 Eigenvalues --- 0.19655 0.20178 0.20196 0.20461 0.20822 Eigenvalues --- 0.21364 0.22183 0.22687 0.23190 0.23503 Eigenvalues --- 0.24008 0.24214 0.24632 0.24900 0.24972 Eigenvalues --- 0.25010 0.25017 0.25056 0.25090 0.25233 Eigenvalues --- 0.25328 0.25397 0.25618 0.26054 0.26073 Eigenvalues --- 0.26289 0.26469 0.26607 0.26716 0.27102 Eigenvalues --- 0.27177 0.27763 0.27815 0.28438 0.28934 Eigenvalues --- 0.29436 0.30059 0.30205 0.30805 0.31262 Eigenvalues --- 0.31336 0.31441 0.31500 0.31601 0.31614 Eigenvalues --- 0.31651 0.31715 0.31772 0.31860 0.31911 Eigenvalues --- 0.31917 0.31944 0.32006 0.32049 0.32062 Eigenvalues --- 0.32119 0.32172 0.33450 0.33779 0.33848 Eigenvalues --- 0.34034 0.34052 0.34159 0.34178 0.34218 Eigenvalues --- 0.34227 0.34232 0.34263 0.34444 0.34460 Eigenvalues --- 0.35090 0.36300 0.37226 0.38166 0.39875 Eigenvalues --- 0.40118 0.40433 0.40893 0.41033 0.41541 Eigenvalues --- 0.41780 0.41914 0.42692 0.43163 0.43296 Eigenvalues --- 0.43377 0.43542 0.43667 0.43876 0.44535 Eigenvalues --- 0.45192 0.45290 0.45577 0.45745 0.45981 Eigenvalues --- 0.46075 0.46125 0.46764 0.47400 0.48225 Eigenvalues --- 0.50928 0.52387 0.53140 0.54563 0.54969 Eigenvalues --- 0.56608 0.57650 0.57692 0.57712 0.57790 Eigenvalues --- 0.58015 0.58140 0.58177 0.58677 0.60692 Eigenvalues --- 0.67703 0.78545 0.92457 0.96289 0.96896 Eigenvalues --- 1.01441 2.19402 3.43353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-1.32170659D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 8.93D-06 SmlDif= 1.00D-05 RMS Error= 0.9801770873D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.86058 0.33813 -0.14276 -0.27725 0.22130 Iteration 1 RMS(Cart)= 0.00319955 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000449 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 ITry= 1 IFail=0 DXMaxC= 2.42D-02 DCOld= 1.00D+10 DXMaxT= 3.45D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53944 -0.00007 -0.00001 -0.00001 -0.00002 2.53942 R2 2.58840 0.00002 0.00002 -0.00007 -0.00004 2.58836 R3 2.85620 -0.00011 -0.00002 -0.00002 -0.00005 2.85615 R4 2.87813 0.00000 0.00002 -0.00006 -0.00004 2.87809 R5 2.06564 -0.00002 0.00001 0.00000 0.00001 2.06565 R6 2.72106 0.00001 0.00003 -0.00016 -0.00013 2.72093 R7 2.64103 0.00015 0.00002 0.00009 0.00011 2.64114 R8 2.92660 0.00002 0.00001 -0.00001 0.00000 2.92660 R9 2.07165 0.00002 0.00002 0.00003 0.00005 2.07170 R10 2.70886 0.00001 0.00001 0.00004 0.00005 2.70891 R11 2.84494 0.00002 0.00000 -0.00001 0.00000 2.84493 R12 2.07688 0.00002 0.00002 0.00004 0.00006 2.07694 R13 2.69178 -0.00002 -0.00001 0.00009 0.00008 2.69186 R14 2.04892 0.00001 0.00001 0.00001 0.00002 2.04894 R15 2.73982 0.00008 -0.00002 0.00009 0.00007 2.73989 R16 1.83319 0.00003 -0.00001 0.00002 0.00001 1.83321 R17 1.83325 0.00001 -0.00001 0.00001 0.00000 1.83326 R18 2.53425 -0.00005 0.00002 -0.00009 -0.00007 2.53418 R19 2.28691 0.00007 0.00003 0.00007 0.00010 2.28701 R20 2.71922 0.00004 0.00001 0.00000 0.00002 2.71923 R21 2.06177 -0.00001 0.00000 -0.00003 -0.00002 2.06175 R22 2.06431 0.00001 0.00000 0.00001 0.00002 2.06432 R23 2.06617 0.00000 0.00000 0.00001 0.00001 2.06618 R24 2.93770 -0.00006 0.00001 -0.00003 -0.00002 2.93768 R25 2.06482 0.00000 0.00002 0.00001 0.00004 2.06485 R26 2.68499 0.00004 0.00004 -0.00002 0.00002 2.68502 R27 2.90244 0.00000 -0.00002 -0.00002 -0.00003 2.90240 R28 2.92003 -0.00006 0.00003 -0.00012 -0.00008 2.91995 R29 2.06288 -0.00002 0.00001 0.00002 0.00003 2.06291 R30 2.71296 0.00008 0.00001 0.00009 0.00011 2.71306 R31 2.62457 0.00001 0.00005 -0.00015 -0.00010 2.62447 R32 2.91544 0.00004 -0.00003 -0.00006 -0.00009 2.91535 R33 2.06508 0.00004 0.00002 0.00007 0.00009 2.06517 R34 2.67865 0.00000 -0.00003 -0.00011 -0.00014 2.67851 R35 2.89665 0.00006 0.00003 -0.00005 -0.00002 2.89663 R36 2.08434 0.00002 0.00001 0.00006 0.00007 2.08442 R37 2.67540 0.00000 0.00002 -0.00003 -0.00001 2.67539 R38 2.07005 0.00003 0.00003 0.00005 0.00008 2.07013 R39 2.74475 0.00003 0.00004 -0.00015 -0.00012 2.74463 R40 1.83572 0.00001 0.00000 0.00002 0.00002 1.83574 R41 1.83896 0.00003 0.00001 0.00004 0.00004 1.83900 R42 2.51201 0.00001 0.00003 0.00001 0.00004 2.51205 R43 2.30450 -0.00002 0.00000 0.00004 0.00004 2.30455 R44 2.73463 -0.00001 0.00000 -0.00002 -0.00002 2.73461 R45 2.91005 0.00001 0.00005 -0.00020 -0.00015 2.90990 R46 2.07603 0.00000 0.00001 -0.00003 -0.00002 2.07601 R47 2.67065 0.00003 0.00001 0.00017 0.00018 2.67082 R48 2.90611 0.00005 0.00000 0.00013 0.00013 2.90624 R49 2.88818 0.00001 -0.00004 0.00006 0.00003 2.88821 R50 2.06871 0.00000 0.00002 0.00003 0.00005 2.06876 R51 2.73605 0.00013 0.00008 0.00015 0.00023 2.73628 R52 2.63283 0.00006 -0.00001 0.00001 -0.00001 2.63283 R53 2.92482 0.00003 0.00003 -0.00001 0.00001 2.92483 R54 2.07516 0.00001 0.00004 0.00004 0.00008 2.07524 R55 2.68382 0.00003 -0.00001 0.00002 0.00001 2.68383 R56 2.91409 0.00010 0.00002 -0.00012 -0.00010 2.91399 R57 2.06938 0.00001 0.00002 0.00004 0.00006 2.06944 R58 2.66175 -0.00003 -0.00002 0.00002 0.00000 2.66175 R59 2.06362 -0.00002 0.00005 0.00003 0.00008 2.06370 R60 2.72902 0.00008 0.00002 0.00013 0.00015 2.72917 R61 1.83733 0.00002 0.00000 0.00000 0.00000 1.83733 R62 1.83569 -0.00001 -0.00001 0.00004 0.00003 1.83572 R63 2.49146 -0.00002 0.00011 0.00003 0.00014 2.49161 R64 2.32511 0.00009 0.00001 0.00011 0.00012 2.32523 R65 6.72254 0.00005 -0.00023 0.00051 0.00029 6.72284 R66 2.76670 0.00008 0.00000 0.00005 0.00005 2.76676 R67 4.89669 -0.00001 0.00020 0.00079 0.00098 4.89767 R68 2.05735 -0.00005 0.00001 -0.00005 -0.00004 2.05732 R69 2.05744 -0.00002 0.00001 0.00000 0.00000 2.05744 R70 2.05887 0.00006 0.00001 -0.00001 0.00000 2.05888 R71 2.89417 -0.00003 0.00002 0.00000 0.00002 2.89418 R72 2.08231 0.00000 0.00002 0.00000 0.00003 2.08234 R73 2.68776 -0.00005 -0.00002 -0.00007 -0.00009 2.68767 R74 2.88892 -0.00003 0.00002 -0.00005 -0.00004 2.88888 R75 2.90855 -0.00002 0.00003 0.00001 0.00004 2.90859 R76 2.06877 0.00000 0.00001 0.00000 0.00001 2.06878 R77 2.67835 0.00002 -0.00001 -0.00006 -0.00007 2.67828 R78 2.67364 0.00006 0.00002 0.00010 0.00012 2.67376 R79 2.91810 0.00001 0.00001 -0.00005 -0.00004 2.91806 R80 2.06879 0.00001 0.00001 0.00001 0.00003 2.06882 R81 2.66376 0.00002 0.00000 0.00002 0.00002 2.66378 R82 2.90840 0.00002 0.00000 -0.00004 -0.00003 2.90837 R83 2.07148 -0.00001 0.00002 0.00002 0.00004 2.07152 R84 2.67254 -0.00006 -0.00005 -0.00004 -0.00009 2.67245 R85 2.06801 -0.00001 0.00002 -0.00001 0.00002 2.06802 R86 1.83406 0.00001 -0.00001 -0.00001 -0.00002 1.83405 R87 1.83797 0.00002 -0.00001 0.00000 -0.00001 1.83795 R88 1.84173 -0.00001 -0.00002 -0.00003 -0.00005 1.84169 R89 2.51884 -0.00002 0.00001 -0.00001 0.00000 2.51884 R90 2.29900 0.00002 0.00000 0.00000 0.00000 2.29900 R91 2.72549 -0.00002 -0.00002 -0.00005 -0.00007 2.72542 R92 2.06491 0.00000 0.00000 0.00000 0.00001 2.06492 R93 2.06479 0.00000 0.00000 0.00001 0.00001 2.06480 R94 2.05850 0.00000 0.00000 0.00000 0.00001 2.05850 R95 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R96 2.05722 0.00000 0.00000 -0.00001 -0.00001 2.05722 R97 2.06519 0.00001 0.00000 0.00002 0.00002 2.06521 A1 2.14367 0.00004 -0.00008 -0.00001 -0.00008 2.14359 A2 2.20466 0.00002 0.00003 0.00020 0.00023 2.20489 A3 1.92798 -0.00005 0.00006 -0.00018 -0.00013 1.92785 A4 1.91307 0.00003 0.00007 -0.00002 0.00006 1.91313 A5 1.90599 -0.00001 -0.00003 0.00009 0.00006 1.90605 A6 1.97269 0.00004 -0.00005 0.00008 0.00003 1.97272 A7 1.89123 -0.00002 -0.00011 -0.00013 -0.00024 1.89100 A8 1.94884 0.00000 0.00002 0.00010 0.00012 1.94896 A9 1.82839 -0.00006 0.00008 -0.00014 -0.00005 1.82833 A10 1.87991 0.00000 -0.00002 0.00006 0.00004 1.87995 A11 1.90768 0.00001 0.00002 -0.00006 -0.00004 1.90764 A12 1.88919 -0.00005 -0.00001 -0.00020 -0.00021 1.88898 A13 1.89565 0.00002 -0.00001 0.00012 0.00011 1.89575 A14 1.95124 0.00003 0.00007 0.00011 0.00018 1.95142 A15 1.93893 -0.00001 -0.00005 -0.00004 -0.00009 1.93884 A16 1.93609 0.00000 0.00008 0.00014 0.00022 1.93631 A17 1.88136 0.00004 0.00001 0.00014 0.00015 1.88151 A18 1.91636 -0.00003 0.00002 -0.00006 -0.00004 1.91631 A19 1.91121 -0.00001 -0.00002 0.00000 -0.00003 1.91119 A20 1.96720 0.00002 -0.00004 -0.00010 -0.00015 1.96706 A21 1.84769 -0.00002 -0.00006 -0.00010 -0.00016 1.84753 A22 2.13230 -0.00001 0.00005 0.00000 0.00005 2.13235 A23 2.09230 0.00002 0.00005 0.00014 0.00019 2.09249 A24 2.05803 -0.00001 -0.00010 -0.00015 -0.00025 2.05778 A25 2.00763 -0.00003 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-0.00001 -0.00018 -0.00061 -0.00079 -1.71465 D163 0.32012 0.00000 -0.00016 -0.00071 -0.00087 0.31924 D164 2.35629 -0.00003 -0.00030 -0.00056 -0.00086 2.35543 D165 0.87728 0.00000 -0.00008 0.00060 0.00052 0.87780 D166 3.00365 0.00000 -0.00007 0.00075 0.00068 3.00433 D167 -1.21867 0.00001 -0.00005 0.00081 0.00075 -1.21792 D168 -1.50578 0.00002 -0.00024 0.00053 0.00029 -1.50550 D169 0.56685 0.00003 0.00003 0.00047 0.00050 0.56735 D170 2.69414 0.00000 -0.00011 0.00052 0.00041 2.69455 D171 2.77153 0.00000 -0.00026 0.00062 0.00036 2.77189 D172 -1.43902 0.00001 0.00001 0.00057 0.00058 -1.43845 D173 0.68827 -0.00001 -0.00013 0.00062 0.00049 0.68875 D174 0.73356 0.00001 -0.00015 0.00049 0.00034 0.73390 D175 2.80619 0.00002 0.00012 0.00044 0.00056 2.80674 D176 -1.34971 -0.00001 -0.00002 0.00049 0.00047 -1.34924 D177 1.59689 0.00002 0.00049 0.00073 0.00122 1.59812 D178 -0.62342 0.00001 0.00033 0.00075 0.00108 -0.62234 D179 -2.66942 0.00001 0.00039 0.00076 0.00115 -2.66827 D180 2.15013 -0.00001 0.00042 -0.00074 -0.00032 2.14981 D181 -2.03684 -0.00003 0.00043 -0.00080 -0.00037 -2.03722 D182 0.05978 -0.00001 0.00041 -0.00049 -0.00008 0.05970 D183 -0.07444 -0.00007 -0.00008 -0.00086 -0.00093 -0.07537 D184 3.00901 0.00000 -0.00067 0.00056 -0.00011 3.00890 D185 2.54852 -0.00006 -0.00012 -0.00083 -0.00095 2.54757 D186 1.22265 0.00000 -0.00029 0.00001 -0.00028 1.22237 D187 -2.97321 0.00001 -0.00032 0.00001 -0.00031 -2.97352 D188 -0.92921 0.00004 -0.00031 0.00036 0.00004 -0.92917 D189 -3.08109 -0.00001 -0.00005 0.00037 0.00032 -3.08077 D190 1.12825 0.00001 -0.00007 0.00038 0.00031 1.12856 D191 -0.99510 0.00000 -0.00005 0.00020 0.00015 -0.99495 D192 1.09864 -0.00002 -0.00004 0.00024 0.00019 1.09884 D193 -0.97520 0.00000 -0.00006 0.00025 0.00018 -0.97502 D194 -3.09856 -0.00001 -0.00004 0.00006 0.00002 -3.09854 D195 -1.03881 -0.00001 -0.00006 0.00016 0.00011 -1.03870 D196 -3.11266 0.00001 -0.00008 0.00017 0.00010 -3.11256 D197 1.04717 0.00000 -0.00005 -0.00001 -0.00007 1.04711 D198 1.03514 0.00000 0.00003 -0.00027 -0.00024 1.03491 D199 -1.04962 0.00000 0.00002 -0.00031 -0.00029 -1.04991 D200 -3.08895 -0.00001 0.00003 -0.00045 -0.00042 -3.08938 D201 2.76485 0.00000 -0.00024 -0.00163 -0.00187 2.76298 D202 -0.42786 -0.00001 -0.00060 -0.00149 -0.00209 -0.42995 D203 -1.46453 -0.00001 -0.00023 -0.00189 -0.00212 -1.46665 D204 1.62594 -0.00002 -0.00059 -0.00174 -0.00234 1.62361 D205 0.60663 0.00000 -0.00025 -0.00170 -0.00195 0.60468 D206 -2.58609 -0.00001 -0.00061 -0.00156 -0.00217 -2.58826 D207 2.96523 0.00000 -0.00010 0.00042 0.00033 2.96556 D208 0.90059 0.00001 -0.00013 0.00055 0.00042 0.90101 D209 -1.12209 0.00001 -0.00010 0.00057 0.00047 -1.12162 D210 0.93257 0.00000 -0.00011 0.00029 0.00018 0.93276 D211 -1.13207 0.00000 -0.00014 0.00042 0.00028 -1.13179 D212 3.12844 0.00001 -0.00011 0.00044 0.00033 3.12876 D213 -1.21380 -0.00002 -0.00008 0.00031 0.00023 -1.21356 D214 3.00475 -0.00001 -0.00011 0.00044 0.00033 3.00508 D215 0.98207 0.00000 -0.00008 0.00045 0.00038 0.98244 D216 -1.01840 0.00001 0.00006 0.00001 0.00007 -1.01833 D217 -3.11193 0.00001 0.00003 0.00005 0.00008 -3.11185 D218 1.06745 0.00000 0.00009 -0.00010 0.00000 1.06745 D219 -2.91390 0.00000 -0.00005 0.00041 0.00036 -2.91353 D220 -0.81677 -0.00001 -0.00001 0.00022 0.00021 -0.81656 D221 1.21965 0.00002 -0.00008 0.00049 0.00040 1.22005 D222 -0.88425 -0.00001 0.00009 -0.00028 -0.00018 -0.88444 D223 1.17736 -0.00001 0.00015 -0.00050 -0.00035 1.17701 D224 -3.06530 -0.00002 0.00014 -0.00040 -0.00026 -3.06556 D225 1.17337 0.00000 0.00014 -0.00028 -0.00014 1.17323 D226 -3.04820 0.00000 0.00020 -0.00051 -0.00030 -3.04850 D227 -1.00768 -0.00001 0.00019 -0.00041 -0.00022 -1.00790 D228 -3.05446 0.00000 0.00009 -0.00024 -0.00015 -3.05461 D229 -0.99285 0.00000 0.00015 -0.00047 -0.00032 -0.99316 D230 1.04768 0.00000 0.00013 -0.00037 -0.00023 1.04745 D231 -0.87470 -0.00002 0.00004 -0.00123 -0.00119 -0.87589 D232 1.29293 -0.00002 0.00006 -0.00125 -0.00119 1.29174 D233 -2.91334 -0.00002 0.00003 -0.00127 -0.00124 -2.91458 D234 -1.16524 0.00002 -0.00004 0.00025 0.00021 -1.16503 D235 0.91115 0.00000 -0.00001 0.00000 -0.00001 0.91114 D236 3.03023 0.00000 -0.00003 0.00003 0.00000 3.03023 D237 3.05518 0.00000 -0.00013 0.00034 0.00022 3.05540 D238 -1.15161 -0.00002 -0.00010 0.00010 0.00000 -1.15161 D239 0.96746 -0.00002 -0.00012 0.00013 0.00001 0.96747 D240 1.02862 0.00002 -0.00009 0.00030 0.00021 1.02883 D241 3.10501 0.00000 -0.00006 0.00006 -0.00001 3.10500 D242 -1.05910 0.00000 -0.00008 0.00008 0.00000 -1.05910 D243 1.36430 0.00001 0.00054 0.00012 0.00066 1.36496 D244 -0.80451 0.00002 0.00057 0.00010 0.00067 -0.80384 D245 -2.85453 0.00002 0.00058 0.00020 0.00078 -2.85375 D246 3.10883 0.00000 -0.00020 -0.00004 -0.00025 3.10858 D247 0.01923 0.00001 0.00016 -0.00017 -0.00001 0.01922 D248 -1.05399 0.00000 0.00000 -0.00012 -0.00012 -1.05411 D249 1.05599 0.00000 0.00003 -0.00013 -0.00009 1.05590 D250 3.14090 0.00000 0.00002 -0.00010 -0.00009 3.14082 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.024226 0.001800 NO RMS Displacement 0.003201 0.001200 NO Predicted change in Energy=-2.464122D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:33:40 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.522062 0.473612 1.910007 2 6 0 -4.751010 -0.515867 -0.231374 3 6 0 -6.087070 0.195785 -0.398960 4 6 0 -6.812434 0.164544 0.969000 5 6 0 -5.853089 0.450533 2.093420 6 1 0 -6.697038 -0.346317 -1.131032 7 1 0 -7.596750 0.934274 0.951118 8 1 0 -6.264857 0.608278 3.083959 9 1 0 -4.916945 -1.517042 0.174796 10 8 0 -3.935151 0.220965 0.698485 11 8 0 -4.000748 -0.554937 -1.409915 12 8 0 -5.829276 1.536951 -0.834534 13 1 0 -6.683271 1.957751 -1.020800 14 8 0 -7.490335 -1.078231 1.127344 15 1 0 -6.949021 -1.661549 1.682184 16 6 0 -3.471641 0.604355 2.988843 17 8 0 -3.676688 1.418128 4.034833 18 8 0 -2.473933 -0.078380 2.933034 19 6 0 -4.565227 2.549895 4.020695 20 1 0 -4.054057 3.333922 4.581370 21 1 0 -4.770840 2.892639 3.004047 22 1 0 -5.501243 2.296479 4.525788 23 6 0 -2.564235 -1.530292 -3.090033 24 6 0 -0.929153 -0.746843 -1.497902 25 6 0 -1.397136 -1.648693 -0.333767 26 6 0 -2.552570 -2.541646 -0.831411 27 6 0 -3.449163 -1.822949 -1.845890 28 1 0 -2.610237 -2.401126 -3.748412 29 1 0 -1.764599 -1.015276 0.477436 30 1 0 -2.096946 -3.376598 -1.389919 31 1 0 -4.281735 -2.475189 -2.131279 32 1 0 -1.470975 0.200244 -1.464004 33 8 0 -1.190470 -1.369870 -2.764692 34 8 0 0.440907 -0.531947 -1.423422 35 8 0 -0.385050 -2.448439 0.253709 36 1 0 0.171214 -2.824628 -0.448239 37 8 0 -3.334627 -3.046688 0.235208 38 1 0 -2.714375 -3.384981 0.904449 39 6 0 -3.079491 -0.316180 -3.877041 40 8 0 -3.928888 -0.697533 -4.825825 41 8 0 -2.755039 0.838923 -3.658681 42 6 0 1.325856 1.682961 -1.000516 43 6 0 3.235090 0.173868 -0.655536 44 6 0 3.460099 0.313454 -2.160800 45 6 0 2.137163 0.289770 -2.963810 46 6 0 0.926733 0.665928 -2.085638 47 1 0 1.650606 2.598055 -1.514340 48 1 0 4.081300 -0.528370 -2.494592 49 1 0 2.251921 1.069560 -3.724077 50 1 0 0.129671 1.078427 -2.707843 51 1 0 2.809975 -0.801672 -0.398533 52 8 0 2.358823 1.213595 -0.157782 53 8 0 4.467016 0.355398 -0.030633 54 8 0 4.069629 1.566461 -2.435537 55 1 0 4.834859 1.644279 -1.840821 56 8 0 1.908428 -0.920127 -3.647776 57 1 0 1.395543 -1.493751 -3.054849 58 6 0 0.057294 2.072065 -0.222994 59 8 0 -0.213359 1.713923 1.016736 60 8 0 -0.787873 2.721207 -0.838083 61 6 0 0.557431 0.821206 1.884227 62 1 0 1.493063 1.291093 2.182609 63 1 0 -0.106575 0.668984 2.733521 64 1 0 0.734436 -0.126506 1.376738 65 6 0 5.830307 -1.140697 1.291837 66 6 0 7.350456 0.584785 1.885626 67 6 0 6.240570 1.648346 1.963095 68 6 0 4.881891 0.982012 2.270438 69 6 0 4.633571 -0.184986 1.298276 70 1 0 5.907760 -1.593455 2.293463 71 1 0 6.174620 2.136262 0.985286 72 1 0 4.919186 0.577320 3.288522 73 1 0 3.727983 -0.728550 1.584723 74 1 0 8.274556 1.022835 1.494940 75 8 0 7.038339 -0.458544 0.978571 76 8 0 7.530338 0.108421 3.205718 77 1 0 8.352719 -0.405923 3.238609 78 8 0 6.584779 2.655630 2.887162 79 1 0 6.847602 2.200993 3.705811 80 8 0 3.808207 1.902312 2.255928 81 1 0 3.585725 2.073471 1.322648 82 6 0 5.625393 -2.287926 0.302447 83 8 0 6.776920 -2.849054 -0.066036 84 8 0 4.526570 -2.670016 -0.053442 85 6 0 6.668809 -3.969547 -0.967610 86 1 0 6.088531 -4.773080 -0.507586 87 1 0 6.185787 -3.661625 -1.898067 88 1 0 7.693522 -4.289147 -1.153134 89 6 0 -4.493538 0.341455 -5.659946 90 1 0 -3.694248 0.907985 -6.141621 91 1 0 -5.098950 -0.181465 -6.398289 92 1 0 -5.113309 1.011098 -5.058441 93 19 0 -3.273529 2.314567 -1.449014 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0859543 0.0296165 0.0263713 Leave Link 202 at Thu Oct 23 06:33:40 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9048.0931461084 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:33:40 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= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 758 771 785 791 796 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:33:43 2014, MaxMem= 1048576000 cpu: 23.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:33:43 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= 0.000158 -0.000006 -0.000376 Rot= 1.000000 0.000033 0.000006 0.000011 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= -3495.86184929767 Leave Link 401 at Thu Oct 23 06:34:02 2014, MaxMem= 1048576000 cpu: 151.3 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07365211701 DIIS: error= 1.04D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07365211701 IErMin= 1 ErrMin= 1.04D-04 ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-05 BMatP= 2.65D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.879 Goal= None Shift= 0.000 RMSDP=9.87D-06 MaxDP=7.90D-04 OVMax= 1.07D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 9.87D-06 CP: 1.00D+00 E= -3496.07370074645 Delta-E= -0.000048629438 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07370074645 IErMin= 2 ErrMin= 1.33D-05 ErrMax= 1.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-07 BMatP= 2.65D-05 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= 0.160 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=1.84D-04 DE=-4.86D-05 OVMax= 2.38D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 1.07D+00 E= -3496.07370068944 Delta-E= 0.000000057011 Rises=F Damp=F DIIS: error= 1.81D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07370074645 IErMin= 2 ErrMin= 1.33D-05 ErrMax= 1.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 5.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-01 0.659D+00 0.390D+00 Coeff: -0.488D-01 0.659D+00 0.390D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=1.37D-04 DE= 5.70D-08 OVMax= 2.12D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.45D-07 CP: 1.00D+00 1.09D+00 4.79D-01 E= -3496.07370143509 Delta-E= -0.000000745658 Rises=F Damp=F DIIS: error= 5.30D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07370143509 IErMin= 4 ErrMin= 5.30D-06 ErrMax= 5.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-08 BMatP= 5.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-01 0.209D+00 0.203D+00 0.606D+00 Coeff: -0.174D-01 0.209D+00 0.203D+00 0.606D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.61D-07 MaxDP=4.50D-05 DE=-7.46D-07 OVMax= 6.22D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.14D-07 CP: 1.00D+00 1.09D+00 5.11D-01 7.49D-01 E= -3496.07370146215 Delta-E= -0.000000027059 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07370146215 IErMin= 5 ErrMin= 1.77D-06 ErrMax= 1.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 4.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.601D-02 0.653D-01 0.892D-01 0.389D+00 0.463D+00 Coeff: -0.601D-02 0.653D-01 0.892D-01 0.389D+00 0.463D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=1.40D-05 DE=-2.71D-08 OVMax= 2.18D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.83D-08 CP: 1.00D+00 1.09D+00 5.22D-01 8.06D-01 6.18D-01 E= -3496.07370147025 Delta-E= -0.000000008100 Rises=F Damp=F DIIS: error= 4.20D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07370147025 IErMin= 6 ErrMin= 4.20D-07 ErrMax= 4.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-10 BMatP= 1.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-03-0.219D-03 0.131D-01 0.984D-01 0.219D+00 0.670D+00 Coeff: -0.295D-03-0.219D-03 0.131D-01 0.984D-01 0.219D+00 0.670D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=3.39D-08 MaxDP=3.19D-06 DE=-8.10D-09 OVMax= 6.20D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.28D-08 CP: 1.00D+00 1.09D+00 5.25D-01 8.24D-01 6.66D-01 CP: 7.07D-01 E= -3496.07370147132 Delta-E= -0.000000001066 Rises=F Damp=F DIIS: error= 1.96D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07370147132 IErMin= 7 ErrMin= 1.96D-07 ErrMax= 1.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-10 BMatP= 5.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-03-0.576D-02 0.330D-03 0.260D-01 0.921D-01 0.404D+00 Coeff-Com: 0.483D+00 Coeff: 0.316D-03-0.576D-02 0.330D-03 0.260D-01 0.921D-01 0.404D+00 Coeff: 0.483D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=2.30D-06 DE=-1.07D-09 OVMax= 4.56D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.17D-09 CP: 1.00D+00 1.09D+00 5.26D-01 8.25D-01 6.73D-01 CP: 7.66D-01 5.35D-01 E= -3496.07370147113 Delta-E= 0.000000000186 Rises=F Damp=F DIIS: error= 8.20D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -3496.07370147132 IErMin= 8 ErrMin= 8.20D-08 ErrMax= 8.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-11 BMatP= 1.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-03-0.380D-02-0.186D-02 0.138D-02 0.246D-01 0.152D+00 Coeff-Com: 0.300D+00 0.527D+00 Coeff: 0.252D-03-0.380D-02-0.186D-02 0.138D-02 0.246D-01 0.152D+00 Coeff: 0.300D+00 0.527D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=5.13D-09 MaxDP=6.72D-07 DE= 1.86D-10 OVMax= 1.33D-06 SCF Done: E(RB3LYP) = -3496.07370147 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0075 KE= 3.470120377479D+03 PE=-2.626817084323D+04 EE= 1.025388361817D+04 Leave Link 502 at Thu Oct 23 06:37:33 2014, MaxMem= 1048576000 cpu: 1676.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 06:37:33 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 Thu Oct 23 06:37:33 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 06:38:54 2014, MaxMem= 1048576000 cpu: 643.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.50449419D+00 1.90814623D-01-1.52774206D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014106 0.000037161 0.000088560 2 6 -0.000070626 -0.000022252 0.000014968 3 6 0.000004542 -0.000013817 0.000024762 4 6 -0.000021384 0.000004409 -0.000003937 5 6 0.000060834 -0.000007704 -0.000013642 6 1 0.000013745 0.000013449 -0.000020713 7 1 -0.000011420 -0.000004651 0.000022431 8 1 -0.000010411 -0.000024120 -0.000024077 9 1 -0.000009482 -0.000002364 -0.000006313 10 8 0.000017481 0.000064806 0.000002269 11 8 0.000005284 -0.000088900 0.000015616 12 8 -0.000020114 -0.000053737 -0.000015010 13 1 -0.000014186 0.000045543 0.000006241 14 8 0.000003225 0.000043878 -0.000025084 15 1 0.000007345 -0.000014497 0.000007028 16 6 -0.000147098 -0.000141595 0.000104696 17 8 0.000126456 0.000092301 -0.000136721 18 8 0.000036051 0.000033621 -0.000043483 19 6 -0.000056389 0.000024678 0.000053675 20 1 -0.000003277 -0.000026588 0.000014882 21 1 0.000018705 0.000014689 0.000016543 22 1 -0.000007420 0.000003818 -0.000012455 23 6 -0.000052938 -0.000092667 -0.000043005 24 6 -0.000032734 -0.000025632 0.000141925 25 6 -0.000059383 -0.000054177 -0.000000263 26 6 0.000061717 0.000004331 -0.000017219 27 6 0.000019680 0.000040802 -0.000029009 28 1 -0.000003592 0.000015330 0.000011963 29 1 0.000008110 -0.000024538 -0.000006614 30 1 -0.000005190 -0.000008979 -0.000017677 31 1 -0.000012198 0.000025601 -0.000028994 32 1 0.000067917 -0.000016345 -0.000003057 33 8 -0.000004272 -0.000013345 -0.000014433 34 8 -0.000000946 0.000091225 -0.000031256 35 8 0.000044673 0.000062026 0.000040078 36 1 -0.000012475 -0.000053227 -0.000001603 37 8 0.000002329 -0.000004385 -0.000021359 38 1 0.000020837 0.000006957 0.000014445 39 6 0.000027968 0.000034385 -0.000096431 40 8 0.000014148 -0.000007609 0.000039407 41 8 -0.000030802 -0.000029904 -0.000006342 42 6 -0.000001505 0.000060219 0.000043840 43 6 0.000030827 -0.000123734 -0.000060355 44 6 0.000006424 -0.000017103 -0.000015485 45 6 0.000035526 -0.000004533 -0.000037751 46 6 -0.000032820 -0.000034324 0.000018451 47 1 0.000008166 -0.000005254 -0.000013624 48 1 0.000002478 0.000016735 0.000014229 49 1 -0.000008381 -0.000021825 -0.000012225 50 1 0.000040118 -0.000001792 0.000019606 51 1 -0.000019575 0.000029369 -0.000008160 52 8 -0.000053735 0.000074920 0.000027887 53 8 -0.000024995 0.000085446 0.000032544 54 8 0.000000368 -0.000003340 -0.000015332 55 1 0.000015027 0.000010066 0.000008236 56 8 0.000047414 0.000013558 -0.000022862 57 1 -0.000005856 0.000017782 -0.000008595 58 6 -0.000137062 -0.000124334 0.000073020 59 8 0.000160878 0.000167759 -0.000087748 60 8 -0.000006132 0.000017074 0.000003112 61 6 -0.000041853 0.000012237 0.000064221 62 1 -0.000036769 -0.000012802 0.000001359 63 1 0.000033489 -0.000047296 -0.000010952 64 1 0.000008895 -0.000050834 -0.000028445 65 6 0.000036115 0.000000428 -0.000009027 66 6 -0.000008478 0.000040504 -0.000012499 67 6 0.000014259 -0.000028077 -0.000026648 68 6 0.000018595 0.000027376 0.000010552 69 6 0.000015638 -0.000081060 0.000019160 70 1 -0.000008052 0.000001617 -0.000004053 71 1 -0.000004751 -0.000002002 0.000005447 72 1 -0.000028850 0.000000107 -0.000016786 73 1 0.000017541 0.000012104 0.000004578 74 1 0.000000054 -0.000001670 0.000014560 75 8 -0.000063069 -0.000032943 -0.000017909 76 8 -0.000001760 0.000020298 0.000040102 77 1 0.000017154 -0.000004802 0.000001173 78 8 0.000025084 0.000009047 -0.000022740 79 1 -0.000015643 -0.000000374 0.000030279 80 8 0.000024351 -0.000012928 0.000011203 81 1 -0.000015485 -0.000002717 -0.000022501 82 6 0.000054582 0.000011640 0.000001228 83 8 -0.000022346 0.000019846 0.000016004 84 8 -0.000025895 -0.000018630 -0.000002475 85 6 0.000003042 0.000008689 -0.000001765 86 1 0.000000201 0.000000395 -0.000000305 87 1 0.000000397 -0.000001601 -0.000000867 88 1 0.000000434 0.000000441 -0.000000023 89 6 0.000004694 -0.000002077 0.000004589 90 1 -0.000000959 0.000006299 0.000001028 91 1 0.000003175 -0.000002353 0.000002473 92 1 -0.000004120 0.000002442 -0.000001468 93 19 -0.000017439 0.000044029 -0.000009072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167759 RMS 0.000040420 Leave Link 716 at Thu Oct 23 06:38:54 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 0.000287297 RMS 0.000034508 Search for a local minimum. Step number 41 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .34508D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= -2.99D-06 DEPred=-2.46D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 5.8013D-01 6.1623D-02 Trust test= 1.21D+00 RLast= 2.05D-02 DXMaxT set to 3.45D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 0 -1 -1 1 ITU= 1 1 0 1 0 -1 1 0 -1 0 -1 1 1 0 -1 0 0 0 -1 1 ITU= 0 Eigenvalues --- 0.00201 0.00295 0.00316 0.00403 0.00441 Eigenvalues --- 0.00484 0.00507 0.00539 0.00649 0.00703 Eigenvalues --- 0.00768 0.00858 0.00916 0.01018 0.01159 Eigenvalues --- 0.01222 0.01323 0.01384 0.01468 0.01500 Eigenvalues --- 0.01503 0.01513 0.01522 0.01559 0.01599 Eigenvalues --- 0.01665 0.01691 0.01714 0.01724 0.01782 Eigenvalues --- 0.01875 0.01957 0.02129 0.02178 0.02231 Eigenvalues --- 0.02264 0.02457 0.02542 0.02617 0.02827 Eigenvalues --- 0.03142 0.03235 0.03287 0.03342 0.03518 Eigenvalues --- 0.03793 0.03909 0.04202 0.04224 0.04261 Eigenvalues --- 0.04312 0.04475 0.04540 0.04560 0.04607 Eigenvalues --- 0.04661 0.04678 0.04801 0.04868 0.04905 Eigenvalues --- 0.04998 0.05129 0.05135 0.05198 0.05245 Eigenvalues --- 0.05324 0.05424 0.05468 0.05630 0.05657 Eigenvalues --- 0.05777 0.05786 0.05913 0.06052 0.06121 Eigenvalues --- 0.06285 0.06419 0.06475 0.06572 0.06608 Eigenvalues --- 0.06786 0.06941 0.06971 0.07016 0.07128 Eigenvalues --- 0.07150 0.07244 0.07300 0.07349 0.07628 Eigenvalues --- 0.07703 0.07811 0.08011 0.08270 0.08701 Eigenvalues --- 0.08855 0.09213 0.09654 0.09940 0.10160 Eigenvalues --- 0.10221 0.10323 0.10364 0.10524 0.10574 Eigenvalues --- 0.10781 0.10783 0.10818 0.11209 0.11316 Eigenvalues --- 0.11426 0.11750 0.12065 0.12287 0.13208 Eigenvalues --- 0.14588 0.14825 0.15472 0.15529 0.15729 Eigenvalues --- 0.15926 0.15970 0.15980 0.15991 0.15997 Eigenvalues --- 0.15999 0.16000 0.16001 0.16007 0.16014 Eigenvalues --- 0.16023 0.16027 0.16035 0.16057 0.16076 Eigenvalues --- 0.16094 0.16168 0.16230 0.16332 0.16419 Eigenvalues --- 0.16805 0.17013 0.17552 0.18060 0.18239 Eigenvalues --- 0.18416 0.18740 0.19169 0.19505 0.19603 Eigenvalues --- 0.19679 0.20176 0.20204 0.20442 0.20804 Eigenvalues --- 0.21338 0.22353 0.22700 0.23384 0.23591 Eigenvalues --- 0.24093 0.24209 0.24639 0.24902 0.24967 Eigenvalues --- 0.25014 0.25033 0.25056 0.25145 0.25261 Eigenvalues --- 0.25344 0.25480 0.25785 0.26064 0.26069 Eigenvalues --- 0.26303 0.26524 0.26621 0.26725 0.27107 Eigenvalues --- 0.27341 0.27747 0.28256 0.28879 0.29060 Eigenvalues --- 0.29606 0.29957 0.30786 0.31208 0.31304 Eigenvalues --- 0.31325 0.31469 0.31580 0.31609 0.31642 Eigenvalues --- 0.31712 0.31769 0.31816 0.31884 0.31908 Eigenvalues --- 0.31924 0.31989 0.32005 0.32045 0.32084 Eigenvalues --- 0.32136 0.32928 0.33596 0.33816 0.33951 Eigenvalues --- 0.34036 0.34158 0.34168 0.34178 0.34224 Eigenvalues --- 0.34229 0.34243 0.34443 0.34460 0.34805 Eigenvalues --- 0.35287 0.36217 0.37244 0.38195 0.39711 Eigenvalues --- 0.39877 0.40282 0.40952 0.41044 0.41539 Eigenvalues --- 0.41742 0.41842 0.42807 0.43213 0.43313 Eigenvalues --- 0.43388 0.43465 0.43707 0.43848 0.44353 Eigenvalues --- 0.45174 0.45223 0.45616 0.45751 0.45905 Eigenvalues --- 0.46006 0.46123 0.46899 0.47431 0.48298 Eigenvalues --- 0.51250 0.52426 0.53138 0.54709 0.55134 Eigenvalues --- 0.56789 0.57512 0.57655 0.57718 0.57794 Eigenvalues --- 0.58014 0.58052 0.58153 0.58253 0.60851 Eigenvalues --- 0.69773 0.78693 0.95296 0.96773 0.97003 Eigenvalues --- 1.01661 2.23735 3.48938 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-9.77224425D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.50D-06 SmlDif= 1.00D-05 RMS Error= 0.8644481892D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.37237 -0.15447 -0.27147 -0.02344 0.07702 Iteration 1 RMS(Cart)= 0.00305939 RMS(Int)= 0.00000234 Iteration 2 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 ITry= 1 IFail=0 DXMaxC= 1.89D-02 DCOld= 1.00D+10 DXMaxT= 3.45D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53942 -0.00004 0.00004 -0.00004 0.00000 2.53942 R2 2.58836 0.00003 -0.00004 -0.00002 -0.00006 2.58830 R3 2.85615 -0.00002 0.00004 0.00001 0.00005 2.85621 R4 2.87809 0.00003 -0.00008 0.00006 -0.00001 2.87808 R5 2.06565 0.00000 -0.00003 0.00006 0.00003 2.06569 R6 2.72093 0.00006 -0.00008 0.00009 0.00002 2.72095 R7 2.64114 0.00010 0.00000 0.00025 0.00024 2.64139 R8 2.92660 0.00002 -0.00012 0.00007 -0.00005 2.92655 R9 2.07170 0.00000 0.00000 0.00004 0.00003 2.07173 R10 2.70891 -0.00001 0.00006 0.00003 0.00008 2.70899 R11 2.84493 0.00003 -0.00004 0.00003 0.00000 2.84493 R12 2.07694 0.00001 0.00001 0.00006 0.00008 2.07702 R13 2.69186 -0.00004 0.00011 0.00001 0.00011 2.69197 R14 2.04894 -0.00002 -0.00002 -0.00001 -0.00003 2.04891 R15 2.73989 0.00006 -0.00001 0.00015 0.00014 2.74003 R16 1.83321 0.00003 0.00002 0.00003 0.00005 1.83325 R17 1.83326 0.00002 0.00002 -0.00001 0.00001 1.83327 R18 2.53418 0.00001 -0.00001 0.00001 0.00000 2.53418 R19 2.28701 0.00001 0.00005 0.00008 0.00012 2.28713 R20 2.71923 0.00004 0.00005 0.00008 0.00014 2.71937 R21 2.06175 -0.00001 -0.00001 -0.00002 -0.00003 2.06172 R22 2.06432 -0.00001 -0.00002 -0.00003 -0.00005 2.06427 R23 2.06618 0.00000 0.00000 0.00001 0.00001 2.06618 R24 2.93768 0.00002 0.00001 0.00007 0.00008 2.93776 R25 2.06485 -0.00002 0.00001 0.00001 0.00002 2.06487 R26 2.68502 0.00007 -0.00001 0.00002 0.00000 2.68502 R27 2.90240 0.00003 -0.00001 0.00002 0.00000 2.90240 R28 2.91995 0.00001 0.00003 -0.00010 -0.00006 2.91989 R29 2.06291 -0.00005 -0.00001 -0.00002 -0.00003 2.06288 R30 2.71306 0.00009 0.00001 0.00018 0.00019 2.71325 R31 2.62447 0.00005 -0.00007 0.00008 0.00002 2.62449 R32 2.91535 -0.00001 -0.00008 0.00007 -0.00002 2.91534 R33 2.06517 -0.00002 0.00002 0.00001 0.00003 2.06520 R34 2.67851 0.00003 -0.00010 -0.00008 -0.00018 2.67833 R35 2.89663 0.00006 -0.00015 0.00032 0.00017 2.89680 R36 2.08442 0.00001 0.00001 0.00009 0.00010 2.08452 R37 2.67539 -0.00002 0.00004 -0.00003 0.00001 2.67540 R38 2.07013 0.00000 0.00001 0.00005 0.00007 2.07019 R39 2.74463 0.00005 -0.00010 0.00005 -0.00005 2.74459 R40 1.83574 0.00001 0.00004 0.00001 0.00005 1.83579 R41 1.83900 0.00002 0.00005 0.00002 0.00007 1.83908 R42 2.51205 -0.00004 0.00002 -0.00001 0.00001 2.51206 R43 2.30455 -0.00004 0.00002 0.00002 0.00004 2.30459 R44 2.73461 0.00000 -0.00001 0.00000 -0.00001 2.73461 R45 2.90990 0.00007 -0.00017 0.00005 -0.00012 2.90978 R46 2.07601 0.00000 -0.00002 0.00002 0.00000 2.07601 R47 2.67082 -0.00003 0.00011 0.00012 0.00023 2.67105 R48 2.90624 0.00003 0.00001 0.00025 0.00026 2.90651 R49 2.88821 0.00001 0.00001 0.00000 0.00001 2.88823 R50 2.06876 -0.00002 0.00000 0.00004 0.00004 2.06880 R51 2.73628 0.00006 0.00015 0.00021 0.00035 2.73663 R52 2.63283 0.00003 -0.00006 0.00002 -0.00004 2.63279 R53 2.92483 0.00001 -0.00005 0.00007 0.00002 2.92485 R54 2.07524 -0.00002 0.00002 0.00004 0.00007 2.07530 R55 2.68383 0.00001 0.00000 0.00000 0.00000 2.68383 R56 2.91399 0.00012 -0.00016 0.00029 0.00012 2.91412 R57 2.06944 -0.00001 0.00001 0.00004 0.00005 2.06949 R58 2.66175 -0.00002 0.00004 -0.00006 -0.00002 2.66174 R59 2.06370 -0.00004 0.00003 0.00000 0.00003 2.06373 R60 2.72917 0.00003 0.00009 0.00011 0.00020 2.72937 R61 1.83733 0.00002 0.00002 0.00000 0.00002 1.83736 R62 1.83572 -0.00001 0.00004 -0.00001 0.00003 1.83575 R63 2.49161 -0.00010 0.00004 -0.00009 -0.00005 2.49156 R64 2.32523 0.00000 0.00006 0.00015 0.00020 2.32543 R65 6.72284 0.00004 0.00021 0.00375 0.00397 6.72680 R66 2.76676 0.00006 0.00006 0.00006 0.00012 2.76688 R67 4.89767 -0.00002 0.00060 -0.00096 -0.00037 4.89730 R68 2.05732 -0.00004 0.00001 -0.00004 -0.00003 2.05729 R69 2.05744 -0.00002 -0.00001 -0.00005 -0.00005 2.05739 R70 2.05888 0.00006 -0.00004 0.00003 -0.00002 2.05886 R71 2.89418 0.00000 0.00002 0.00004 0.00006 2.89424 R72 2.08234 0.00000 0.00000 0.00003 0.00003 2.08237 R73 2.68767 -0.00004 -0.00006 -0.00010 -0.00016 2.68751 R74 2.88888 -0.00002 0.00000 -0.00005 -0.00005 2.88883 R75 2.90859 -0.00003 0.00002 -0.00001 0.00001 2.90860 R76 2.06878 -0.00001 -0.00003 0.00002 0.00000 2.06878 R77 2.67828 0.00004 -0.00004 -0.00002 -0.00006 2.67822 R78 2.67376 0.00004 0.00007 0.00009 0.00017 2.67393 R79 2.91806 0.00001 -0.00005 0.00001 -0.00004 2.91802 R80 2.06882 -0.00001 -0.00001 0.00003 0.00001 2.06883 R81 2.66378 0.00001 0.00003 -0.00002 0.00001 2.66379 R82 2.90837 -0.00001 -0.00008 0.00003 -0.00005 2.90832 R83 2.07152 -0.00002 0.00002 0.00001 0.00003 2.07155 R84 2.67245 -0.00002 -0.00003 -0.00012 -0.00014 2.67231 R85 2.06802 -0.00002 -0.00002 0.00000 -0.00001 2.06801 R86 1.83405 0.00002 0.00001 0.00000 0.00001 1.83405 R87 1.83795 0.00002 0.00001 0.00000 0.00001 1.83796 R88 1.84169 0.00002 -0.00001 -0.00001 -0.00003 1.84166 R89 2.51884 -0.00003 -0.00001 -0.00001 -0.00002 2.51882 R90 2.29900 0.00003 -0.00001 0.00002 0.00000 2.29900 R91 2.72542 0.00000 -0.00002 -0.00005 -0.00007 2.72535 R92 2.06492 0.00000 0.00000 0.00001 0.00001 2.06493 R93 2.06480 0.00000 0.00001 0.00001 0.00001 2.06481 R94 2.05850 0.00000 0.00000 0.00001 0.00001 2.05851 R95 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R96 2.05722 0.00000 0.00000 0.00000 -0.00001 2.05721 R97 2.06521 0.00000 0.00001 0.00002 0.00003 2.06523 A1 2.14359 -0.00003 -0.00005 -0.00012 -0.00017 2.14342 A2 2.20489 0.00012 0.00017 0.00016 0.00034 2.20523 A3 1.92785 -0.00009 -0.00011 -0.00010 -0.00021 1.92764 A4 1.91313 -0.00001 0.00002 -0.00012 -0.00010 1.91303 A5 1.90605 -0.00005 0.00006 -0.00012 -0.00006 1.90599 A6 1.97272 0.00005 -0.00007 -0.00006 -0.00013 1.97259 A7 1.89100 0.00003 -0.00012 0.00001 -0.00011 1.89089 A8 1.94896 -0.00001 0.00001 0.00002 0.00003 1.94899 A9 1.82833 -0.00002 0.00009 0.00029 0.00038 1.82872 A10 1.87995 0.00000 0.00003 -0.00008 -0.00005 1.87990 A11 1.90764 -0.00001 -0.00006 0.00001 -0.00005 1.90759 A12 1.88898 0.00002 -0.00010 0.00005 -0.00005 1.88893 A13 1.89575 0.00002 -0.00001 0.00017 0.00016 1.89591 A14 1.95142 -0.00002 0.00011 0.00003 0.00013 1.95155 A15 1.93884 -0.00001 0.00004 -0.00018 -0.00014 1.93870 A16 1.93631 0.00001 0.00005 0.00013 0.00019 1.93650 A17 1.88151 0.00002 0.00000 0.00024 0.00024 1.88175 A18 1.91631 -0.00003 0.00003 -0.00027 -0.00023 1.91608 A19 1.91119 -0.00002 -0.00002 -0.00001 -0.00003 1.91116 A20 1.96706 0.00002 -0.00006 -0.00002 -0.00008 1.96697 A21 1.84753 -0.00001 0.00000 -0.00008 -0.00008 1.84745 A22 2.13235 0.00001 0.00003 0.00002 0.00005 2.13240 A23 2.09249 0.00001 0.00014 0.00009 0.00023 2.09272 A24 2.05778 -0.00003 -0.00018 -0.00011 -0.00029 2.05750 A25 2.00735 0.00004 -0.00012 0.00002 -0.00010 2.00725 A26 2.07399 0.00024 -0.00026 0.00028 0.00002 2.07401 A27 1.88164 0.00006 -0.00002 0.00010 0.00008 1.88172 A28 1.89929 0.00001 -0.00010 -0.00001 -0.00011 1.89918 A29 2.09784 0.00014 0.00021 0.00058 0.00079 2.09863 A30 2.08430 -0.00008 -0.00012 -0.00033 -0.00045 2.08385 A31 2.09943 -0.00005 -0.00007 -0.00023 -0.00030 2.09912 A32 2.17006 0.00021 0.00024 0.00061 0.00085 2.17090 A33 1.84507 -0.00003 -0.00014 -0.00022 -0.00036 1.84471 A34 1.95211 0.00001 -0.00005 0.00012 0.00007 1.95218 A35 1.91961 0.00002 0.00008 0.00007 0.00015 1.91976 A36 1.91876 0.00000 0.00006 0.00000 0.00006 1.91882 A37 1.90736 0.00000 -0.00008 -0.00003 -0.00010 1.90726 A38 1.91932 0.00000 0.00012 0.00004 0.00016 1.91949 A39 1.88412 0.00001 0.00002 -0.00008 -0.00006 1.88406 A40 1.96968 -0.00003 0.00013 -0.00006 0.00007 1.96975 A41 1.94759 0.00003 -0.00008 0.00018 0.00011 1.94770 A42 1.84279 0.00001 0.00013 -0.00001 0.00012 1.84291 A43 1.88298 -0.00003 0.00004 -0.00013 -0.00008 1.88289 A44 1.93097 0.00001 -0.00023 0.00008 -0.00016 1.93082 A45 1.90991 0.00002 -0.00002 -0.00017 -0.00019 1.90972 A46 1.93517 -0.00007 0.00008 -0.00012 -0.00005 1.93512 A47 1.92697 0.00003 -0.00010 0.00035 0.00025 1.92722 A48 1.88972 0.00003 -0.00009 0.00033 0.00024 1.88996 A49 1.93235 -0.00003 0.00005 -0.00010 -0.00005 1.93230 A50 1.86923 0.00002 0.00008 -0.00029 -0.00021 1.86902 A51 1.89825 0.00000 0.00012 -0.00011 0.00001 1.89826 A52 1.89947 0.00000 -0.00012 -0.00016 -0.00028 1.89919 A53 2.01011 0.00001 0.00002 0.00014 0.00016 2.01027 A54 1.89979 0.00001 -0.00009 0.00017 0.00008 1.89987 A55 1.91973 0.00000 0.00005 0.00019 0.00023 1.91996 A56 1.83327 -0.00002 0.00001 -0.00022 -0.00021 1.83306 A57 1.96079 0.00008 -0.00013 0.00025 0.00012 1.96091 A58 1.86722 0.00000 0.00002 0.00006 0.00007 1.86730 A59 1.95754 -0.00005 -0.00001 -0.00017 -0.00018 1.95736 A60 1.83529 -0.00003 -0.00008 -0.00020 -0.00027 1.83501 A61 1.92066 -0.00001 0.00025 0.00011 0.00036 1.92102 A62 1.91731 0.00001 -0.00007 -0.00006 -0.00013 1.91718 A63 1.86771 0.00003 -0.00005 0.00032 0.00027 1.86798 A64 2.01925 0.00004 0.00007 0.00041 0.00048 2.01972 A65 1.88590 -0.00003 0.00013 -0.00028 -0.00016 1.88574 A66 1.85978 -0.00005 -0.00005 -0.00028 -0.00033 1.85945 A67 1.91371 0.00000 -0.00005 -0.00020 -0.00024 1.91346 A68 1.91538 0.00001 -0.00005 0.00001 -0.00004 1.91535 A69 2.01199 0.00008 0.00000 0.00027 0.00027 2.01226 A70 2.01878 0.00029 -0.00015 0.00020 0.00005 2.01883 A71 1.90486 0.00003 0.00006 0.00015 0.00021 1.90507 A72 1.86507 -0.00002 -0.00014 0.00000 -0.00015 1.86492 A73 1.93191 -0.00003 0.00012 0.00003 0.00015 1.93206 A74 2.17456 0.00003 -0.00015 0.00002 -0.00013 2.17443 A75 2.17672 0.00000 0.00003 -0.00005 -0.00002 2.17670 A76 2.04289 -0.00001 -0.00006 0.00011 0.00005 2.04294 A77 1.87254 0.00000 -0.00004 -0.00014 -0.00018 1.87236 A78 1.97174 -0.00006 0.00001 0.00004 0.00005 1.97179 A79 1.88554 0.00014 0.00003 0.00064 0.00067 1.88621 A80 1.91714 0.00002 0.00010 -0.00020 -0.00010 1.91704 A81 1.84372 -0.00004 -0.00006 -0.00006 -0.00012 1.84360 A82 1.96647 -0.00006 -0.00005 -0.00027 -0.00032 1.96615 A83 1.94955 0.00001 -0.00002 -0.00001 -0.00002 1.94953 A84 1.94129 0.00000 0.00003 -0.00002 0.00001 1.94130 A85 1.87514 0.00002 -0.00004 -0.00011 -0.00016 1.87499 A86 1.90093 0.00000 -0.00011 -0.00005 -0.00015 1.90077 A87 1.93283 0.00001 -0.00002 0.00023 0.00021 1.93304 A88 1.86226 -0.00004 0.00017 -0.00004 0.00013 1.86239 A89 1.96464 -0.00002 0.00012 -0.00005 0.00007 1.96471 A90 1.88875 0.00000 -0.00013 -0.00005 -0.00018 1.88857 A91 1.91164 0.00001 -0.00005 0.00005 0.00000 1.91164 A92 1.89028 0.00001 0.00002 0.00018 0.00020 1.89048 A93 1.85456 0.00001 -0.00003 -0.00003 -0.00006 1.85450 A94 1.95492 -0.00001 0.00009 -0.00010 -0.00002 1.95490 A95 1.95168 -0.00001 0.00001 0.00017 0.00018 1.95186 A96 1.83353 0.00003 -0.00015 0.00001 -0.00013 1.83340 A97 1.98655 -0.00003 0.00004 -0.00007 -0.00003 1.98652 A98 1.87961 0.00000 -0.00004 -0.00006 -0.00010 1.87950 A99 1.93757 0.00004 -0.00005 0.00024 0.00019 1.93776 A100 1.86665 -0.00002 0.00019 -0.00035 -0.00016 1.86649 A101 1.88612 -0.00004 0.00025 0.00010 0.00034 1.88647 A102 1.89762 0.00000 -0.00008 0.00035 0.00028 1.89790 A103 1.90410 0.00004 0.00000 -0.00006 -0.00006 1.90404 A104 1.93797 0.00001 -0.00009 0.00003 -0.00006 1.93790 A105 1.91899 0.00000 0.00008 -0.00014 -0.00006 1.91893 A106 1.91834 -0.00001 -0.00015 -0.00027 -0.00042 1.91792 A107 2.06666 0.00004 -0.00010 0.00016 0.00006 2.06671 A108 2.05549 0.00004 -0.00006 0.00001 -0.00005 2.05544 A109 1.86510 0.00002 0.00001 0.00011 0.00012 1.86522 A110 1.87190 -0.00001 -0.00002 -0.00002 -0.00004 1.87186 A111 2.18457 -0.00010 0.00018 0.00020 0.00038 2.18495 A112 2.03456 0.00005 -0.00017 -0.00016 -0.00033 2.03424 A113 2.23356 0.00009 -0.00025 -0.00223 -0.00248 2.23108 A114 2.06272 0.00005 0.00003 0.00000 0.00004 2.06276 A115 1.72173 0.00003 0.00029 0.00339 0.00368 1.72540 A116 2.23275 -0.00001 -0.00010 0.00004 -0.00006 2.23269 A117 1.93015 0.00000 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-2.91695 D234 -1.16503 -0.00002 -0.00023 0.00002 -0.00021 -1.16524 D235 0.91114 0.00000 -0.00024 -0.00005 -0.00030 0.91085 D236 3.03023 0.00001 -0.00022 -0.00006 -0.00028 3.02995 D237 3.05540 -0.00003 -0.00015 -0.00019 -0.00034 3.05505 D238 -1.15161 -0.00001 -0.00016 -0.00026 -0.00043 -1.15204 D239 0.96747 0.00000 -0.00014 -0.00027 -0.00041 0.96706 D240 1.02883 -0.00002 -0.00030 0.00007 -0.00023 1.02860 D241 3.10500 0.00000 -0.00031 0.00000 -0.00031 3.10469 D242 -1.05910 0.00001 -0.00028 -0.00001 -0.00030 -1.05939 D243 1.36496 0.00000 0.00019 0.00030 0.00050 1.36546 D244 -0.80384 0.00001 0.00023 0.00034 0.00057 -0.80327 D245 -2.85375 0.00001 0.00028 0.00047 0.00074 -2.85301 D246 3.10858 0.00000 -0.00020 0.00000 -0.00020 3.10839 D247 0.01922 0.00000 -0.00011 0.00010 -0.00001 0.01921 D248 -1.05411 0.00000 -0.00005 -0.00008 -0.00013 -1.05425 D249 1.05590 0.00000 -0.00008 -0.00002 -0.00010 1.05580 D250 3.14082 0.00000 -0.00006 -0.00004 -0.00010 3.14072 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.018874 0.001800 NO RMS Displacement 0.003060 0.001200 NO Predicted change in Energy=-1.933045D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:38:55 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.521711 0.474499 1.909453 2 6 0 -4.751380 -0.514761 -0.231848 3 6 0 -6.086839 0.197909 -0.399827 4 6 0 -6.812280 0.167728 0.968084 5 6 0 -5.852773 0.452318 2.092719 6 1 0 -6.697094 -0.343942 -1.131873 7 1 0 -7.595738 0.938392 0.950328 8 1 0 -6.264730 0.609477 3.083254 9 1 0 -4.918264 -1.515564 0.174899 10 8 0 -3.935077 0.221814 0.697838 11 8 0 -4.001290 -0.555189 -1.410606 12 8 0 -5.827842 1.538688 -0.836021 13 1 0 -6.681564 1.960975 -1.020302 14 8 0 -7.491743 -1.074290 1.126209 15 1 0 -6.951658 -1.657847 1.682007 16 6 0 -3.470910 0.603582 2.988157 17 8 0 -3.672666 1.419011 4.033498 18 8 0 -2.474963 -0.081835 2.932371 19 6 0 -4.560935 2.551106 4.021496 20 1 0 -4.049446 3.333528 4.584090 21 1 0 -4.766054 2.896216 3.005578 22 1 0 -5.497154 2.297086 4.525915 23 6 0 -2.564237 -1.532739 -3.089465 24 6 0 -0.929501 -0.747830 -1.497254 25 6 0 -1.397557 -1.649266 -0.332872 26 6 0 -2.553243 -2.542079 -0.830160 27 6 0 -3.449622 -1.823722 -1.845201 28 1 0 -2.609912 -2.404571 -3.746566 29 1 0 -1.764792 -1.015309 0.478034 30 1 0 -2.097913 -3.377437 -1.388406 31 1 0 -4.282276 -2.476022 -2.130350 32 1 0 -1.471400 0.199199 -1.463533 33 8 0 -1.190625 -1.371453 -2.763906 34 8 0 0.440548 -0.532717 -1.423044 35 8 0 -0.385699 -2.448727 0.255157 36 1 0 0.168938 -2.827872 -0.446523 37 8 0 -3.335113 -3.046608 0.236846 38 1 0 -2.714550 -3.381381 0.907623 39 6 0 -3.079302 -0.319919 -3.878593 40 8 0 -3.927008 -0.702826 -4.828267 41 8 0 -2.756013 0.835661 -3.660914 42 6 0 1.324245 1.682687 -0.998813 43 6 0 3.234618 0.174408 -0.654408 44 6 0 3.459659 0.314230 -2.159653 45 6 0 2.136752 0.291200 -2.962749 46 6 0 0.925958 0.665821 -2.084308 47 1 0 1.648050 2.598227 -1.512434 48 1 0 4.080727 -0.527748 -2.493421 49 1 0 2.251392 1.072150 -3.721881 50 1 0 0.128882 1.078182 -2.706614 51 1 0 2.809475 -0.801193 -0.397586 52 8 0 2.358024 1.214033 -0.156477 53 8 0 4.466576 0.356034 -0.029645 54 8 0 4.069597 1.567095 -2.434137 55 1 0 4.835261 1.644368 -1.839890 56 8 0 1.908688 -0.917688 -3.648703 57 1 0 1.394590 -1.491886 -3.057356 58 6 0 0.055876 2.070827 -0.220221 59 8 0 -0.212980 1.714454 1.020380 60 8 0 -0.790159 2.719286 -0.835048 61 6 0 0.557604 0.820607 1.886999 62 1 0 1.493692 1.289649 2.185230 63 1 0 -0.106017 0.668319 2.736545 64 1 0 0.734020 -0.126828 1.378805 65 6 0 5.830442 -1.140792 1.291282 66 6 0 7.350323 0.584187 1.886971 67 6 0 6.240413 1.647699 1.964846 68 6 0 4.881816 0.981119 2.271902 69 6 0 4.633564 -0.185219 1.298971 70 1 0 5.907721 -1.595001 2.292281 71 1 0 6.174295 2.136025 0.987244 72 1 0 4.919044 0.575613 3.289681 73 1 0 3.728229 -0.729351 1.585118 74 1 0 8.274554 1.022645 1.497056 75 8 0 7.038496 -0.458398 0.979013 76 8 0 7.529732 0.106797 3.206851 77 1 0 8.352369 -0.407142 3.239761 78 8 0 6.584839 2.654715 2.889134 79 1 0 6.845748 2.199942 3.708322 80 8 0 3.808129 1.901311 2.258090 81 1 0 3.585232 2.072703 1.324967 82 6 0 5.625062 -2.286514 0.300283 83 8 0 6.776470 -2.845587 -0.071639 84 8 0 4.525901 -2.669347 -0.053769 85 6 0 6.667784 -3.964725 -0.974766 86 1 0 6.089649 -4.769812 -0.514747 87 1 0 6.182236 -3.656003 -1.903649 88 1 0 7.692507 -4.282645 -1.163122 89 6 0 -4.491361 0.334895 -5.664157 90 1 0 -3.691908 0.902488 -6.144308 91 1 0 -5.094290 -0.189362 -6.403577 92 1 0 -5.113585 1.003863 -5.064413 93 19 0 -3.274113 2.315755 -1.454093 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0859370 0.0296219 0.0263697 Leave Link 202 at Thu Oct 23 06:38:55 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9047.7186395770 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:38:55 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= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 758 771 785 791 796 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:38:58 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:38:58 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= -0.000160 -0.000049 -0.000272 Rot= 1.000000 0.000022 0.000026 -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 Thu Oct 23 06:39:00 2014, MaxMem= 1048576000 cpu: 17.6 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07366120498 DIIS: error= 8.84D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07366120498 IErMin= 1 ErrMin= 8.84D-05 ErrMax= 8.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-05 BMatP= 2.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.879 Goal= None Shift= 0.000 RMSDP=9.62D-06 MaxDP=7.80D-04 OVMax= 7.90D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.62D-06 CP: 1.00D+00 E= -3496.07370284214 Delta-E= -0.000041637157 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07370284214 IErMin= 2 ErrMin= 1.42D-05 ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-07 BMatP= 2.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.501D-01 0.105D+01 Coeff: -0.501D-01 0.105D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.09D-06 MaxDP=1.87D-04 DE=-4.16D-05 OVMax= 3.47D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.00D-06 CP: 1.00D+00 1.06D+00 E= -3496.07370268840 Delta-E= 0.000000153737 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07370284214 IErMin= 2 ErrMin= 1.42D-05 ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 5.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-01 0.646D+00 0.401D+00 Coeff: -0.472D-01 0.646D+00 0.401D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=1.63D-04 DE= 1.54D-07 OVMax= 2.80D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.78D-07 CP: 1.00D+00 1.08D+00 4.41D-01 E= -3496.07370351759 Delta-E= -0.000000829186 Rises=F Damp=F DIIS: error= 4.45D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07370351759 IErMin= 4 ErrMin= 4.45D-06 ErrMax= 4.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-08 BMatP= 5.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-01 0.213D+00 0.217D+00 0.588D+00 Coeff: -0.180D-01 0.213D+00 0.217D+00 0.588D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.90D-07 MaxDP=3.94D-05 DE=-8.29D-07 OVMax= 6.76D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.15D-07 CP: 1.00D+00 1.09D+00 4.94D-01 7.24D-01 E= -3496.07370355810 Delta-E= -0.000000040509 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07370355810 IErMin= 5 ErrMin= 1.91D-06 ErrMax= 1.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-09 BMatP= 5.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.667D-02 0.724D-01 0.984D-01 0.363D+00 0.473D+00 Coeff: -0.667D-02 0.724D-01 0.984D-01 0.363D+00 0.473D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=1.50D-05 DE=-4.05D-08 OVMax= 2.00D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.11D-08 CP: 1.00D+00 1.09D+00 4.99D-01 7.83D-01 6.40D-01 E= -3496.07370356478 Delta-E= -0.000000006683 Rises=F Damp=F DIIS: error= 5.47D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07370356478 IErMin= 6 ErrMin= 5.47D-07 ErrMax= 5.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-10 BMatP= 9.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-03 0.199D-02 0.165D-01 0.964D-01 0.251D+00 0.634D+00 Coeff: -0.542D-03 0.199D-02 0.165D-01 0.964D-01 0.251D+00 0.634D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=3.63D-08 MaxDP=4.27D-06 DE=-6.68D-09 OVMax= 6.56D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.36D-08 CP: 1.00D+00 1.09D+00 5.03D-01 8.00D-01 6.95D-01 CP: 7.09D-01 E= -3496.07370356525 Delta-E= -0.000000000469 Rises=F Damp=F DIIS: error= 3.60D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07370356525 IErMin= 7 ErrMin= 3.60D-07 ErrMax= 3.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 7.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.407D-03-0.726D-02-0.850D-03 0.190D-01 0.102D+00 0.389D+00 Coeff-Com: 0.497D+00 Coeff: 0.407D-03-0.726D-02-0.850D-03 0.190D-01 0.102D+00 0.389D+00 Coeff: 0.497D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=1.98D-06 DE=-4.69D-10 OVMax= 2.61D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.04D-08 CP: 1.00D+00 1.09D+00 5.04D-01 8.03D-01 7.06D-01 CP: 7.67D-01 6.11D-01 E= -3496.07370356533 Delta-E= -0.000000000082 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07370356533 IErMin= 8 ErrMin= 1.72D-07 ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-11 BMatP= 1.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.321D-03-0.479D-02-0.278D-02-0.162D-02 0.286D-01 0.154D+00 Coeff-Com: 0.313D+00 0.513D+00 Coeff: 0.321D-03-0.479D-02-0.278D-02-0.162D-02 0.286D-01 0.154D+00 Coeff: 0.313D+00 0.513D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=5.78D-09 MaxDP=8.13D-07 DE=-8.19D-11 OVMax= 8.17D-07 SCF Done: E(RB3LYP) = -3496.07370357 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0075 KE= 3.470116264752D+03 PE=-2.626742673991D+04 EE= 1.025351813201D+04 Leave Link 502 at Thu Oct 23 06:42:32 2014, MaxMem= 1048576000 cpu: 1687.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 06:42:33 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 Thu Oct 23 06:42:33 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 06:43:54 2014, MaxMem= 1048576000 cpu: 644.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.50549544D+00 1.96334836D-01-1.53091992D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038133 0.000064073 0.000101236 2 6 -0.000028245 -0.000052516 -0.000030736 3 6 0.000014381 0.000014479 -0.000020757 4 6 -0.000063381 -0.000030473 0.000003753 5 6 0.000059619 0.000017366 -0.000002509 6 1 0.000003806 0.000019122 0.000003640 7 1 0.000010372 -0.000003919 0.000006415 8 1 0.000000703 0.000012226 0.000003055 9 1 -0.000001550 -0.000011034 -0.000020687 10 8 0.000050155 0.000048929 -0.000069033 11 8 0.000026206 -0.000093476 0.000114226 12 8 -0.000050736 -0.000043340 0.000009418 13 1 -0.000007013 0.000017666 0.000005146 14 8 0.000028797 0.000051408 -0.000011442 15 1 -0.000001644 -0.000018309 -0.000002652 16 6 -0.000072355 -0.000135873 0.000126398 17 8 0.000097063 0.000063074 -0.000142133 18 8 -0.000000684 0.000077106 -0.000029026 19 6 -0.000036136 -0.000063423 0.000041809 20 1 -0.000003125 -0.000020298 -0.000001656 21 1 0.000011779 0.000005092 -0.000021301 22 1 -0.000014390 -0.000003136 -0.000026449 23 6 -0.000089714 -0.000043216 -0.000045029 24 6 -0.000006933 -0.000053629 0.000078883 25 6 -0.000063503 0.000012755 -0.000020673 26 6 0.000048780 -0.000004183 0.000021021 27 6 0.000003122 0.000012827 -0.000036430 28 1 -0.000000108 0.000011648 0.000024398 29 1 -0.000007616 -0.000041714 -0.000009127 30 1 -0.000001718 0.000009240 -0.000005245 31 1 0.000003651 0.000029855 -0.000010042 32 1 0.000041229 -0.000003925 -0.000029115 33 8 0.000008583 -0.000001534 0.000001464 34 8 0.000041517 0.000103692 -0.000016659 35 8 0.000068307 0.000019608 0.000049637 36 1 -0.000022546 -0.000031981 -0.000003680 37 8 -0.000005826 0.000043558 -0.000020138 38 1 -0.000004589 -0.000006076 -0.000009743 39 6 0.000029089 0.000077025 -0.000066827 40 8 0.000021135 -0.000007898 0.000060227 41 8 -0.000028308 -0.000036300 -0.000013401 42 6 0.000062325 -0.000032028 0.000165730 43 6 -0.000047940 -0.000086024 -0.000079656 44 6 0.000014145 -0.000008738 0.000008779 45 6 0.000047083 0.000014348 -0.000052856 46 6 -0.000061518 -0.000034709 -0.000029653 47 1 0.000009528 0.000011321 0.000000279 48 1 -0.000023582 0.000031151 0.000001441 49 1 -0.000016740 -0.000011170 0.000009850 50 1 0.000028898 0.000002190 0.000032775 51 1 0.000002657 0.000043841 -0.000007506 52 8 -0.000016152 0.000040053 0.000002139 53 8 -0.000060675 0.000083717 0.000110697 54 8 0.000006797 -0.000000042 -0.000023767 55 1 -0.000006492 0.000002308 0.000010827 56 8 -0.000016622 -0.000011953 0.000023709 57 1 0.000004114 -0.000002318 -0.000005659 58 6 -0.000187271 0.000031917 -0.000008298 59 8 0.000182675 0.000103800 -0.000137329 60 8 0.000039639 -0.000077537 0.000054921 61 6 0.000002293 0.000045711 0.000017194 62 1 -0.000032379 0.000016206 0.000004067 63 1 0.000009340 -0.000065467 -0.000010343 64 1 -0.000020587 -0.000065471 -0.000033294 65 6 0.000008049 -0.000006197 0.000009394 66 6 -0.000005746 0.000053379 0.000039500 67 6 0.000035713 -0.000026792 -0.000028110 68 6 0.000036255 0.000000167 0.000027324 69 6 0.000030422 -0.000078747 -0.000032484 70 1 0.000000033 0.000002221 -0.000010457 71 1 0.000010663 -0.000010461 0.000008787 72 1 -0.000006757 0.000005348 -0.000021974 73 1 0.000014514 0.000026193 0.000009204 74 1 -0.000002205 -0.000012767 0.000006807 75 8 -0.000048576 -0.000024627 -0.000032603 76 8 -0.000007461 0.000033590 -0.000005508 77 1 0.000010826 -0.000004674 -0.000001648 78 8 -0.000015711 -0.000002621 -0.000006067 79 1 0.000000925 0.000002156 0.000018241 80 8 -0.000022419 0.000007688 0.000009705 81 1 -0.000019118 0.000016787 -0.000042747 82 6 0.000070413 -0.000020032 0.000040893 83 8 -0.000037137 0.000034408 0.000016333 84 8 -0.000018850 -0.000028105 -0.000025862 85 6 0.000009629 -0.000013416 -0.000014976 86 1 0.000000371 0.000004443 0.000001425 87 1 0.000001911 0.000002880 0.000003055 88 1 -0.000001890 -0.000001512 -0.000002827 89 6 0.000001231 0.000002998 0.000000761 90 1 0.000001986 -0.000001171 0.000000699 91 1 0.000000739 0.000001416 -0.000002306 92 1 0.000001947 -0.000006398 0.000004306 93 19 0.000010665 0.000008238 -0.000009154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187271 RMS 0.000042238 Leave Link 716 at Thu Oct 23 06:43:54 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 0.000189113 RMS 0.000032436 Search for a local minimum. Step number 42 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .32436D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 DE= -2.09D-06 DEPred=-1.93D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 5.8013D-01 6.9146D-02 Trust test= 1.08D+00 RLast= 2.30D-02 DXMaxT set to 3.45D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 0 -1 -1 ITU= 1 1 1 0 1 0 -1 1 0 -1 0 -1 1 1 0 -1 0 0 0 -1 ITU= 1 0 Eigenvalues --- 0.00197 0.00250 0.00315 0.00402 0.00422 Eigenvalues --- 0.00484 0.00507 0.00519 0.00647 0.00689 Eigenvalues --- 0.00770 0.00858 0.00866 0.01015 0.01154 Eigenvalues --- 0.01192 0.01327 0.01381 0.01465 0.01501 Eigenvalues --- 0.01503 0.01515 0.01528 0.01563 0.01613 Eigenvalues --- 0.01668 0.01691 0.01717 0.01729 0.01782 Eigenvalues --- 0.01876 0.01958 0.02151 0.02176 0.02231 Eigenvalues --- 0.02264 0.02464 0.02591 0.02625 0.02828 Eigenvalues --- 0.03146 0.03257 0.03336 0.03343 0.03498 Eigenvalues --- 0.03799 0.03979 0.04221 0.04224 0.04262 Eigenvalues --- 0.04312 0.04474 0.04544 0.04582 0.04610 Eigenvalues --- 0.04654 0.04667 0.04792 0.04867 0.04905 Eigenvalues --- 0.05008 0.05127 0.05157 0.05203 0.05259 Eigenvalues --- 0.05326 0.05428 0.05467 0.05609 0.05674 Eigenvalues --- 0.05780 0.05826 0.05934 0.06025 0.06114 Eigenvalues --- 0.06283 0.06368 0.06472 0.06561 0.06597 Eigenvalues --- 0.06797 0.06949 0.06975 0.07008 0.07134 Eigenvalues --- 0.07155 0.07254 0.07298 0.07345 0.07618 Eigenvalues --- 0.07714 0.07807 0.08020 0.08289 0.08721 Eigenvalues --- 0.08898 0.09217 0.09686 0.09923 0.10193 Eigenvalues --- 0.10244 0.10322 0.10365 0.10540 0.10619 Eigenvalues --- 0.10782 0.10792 0.10818 0.11224 0.11325 Eigenvalues --- 0.11427 0.11746 0.12105 0.12426 0.13225 Eigenvalues --- 0.14633 0.14843 0.15490 0.15574 0.15748 Eigenvalues --- 0.15924 0.15976 0.15985 0.15995 0.15998 Eigenvalues --- 0.16000 0.16000 0.16005 0.16010 0.16014 Eigenvalues --- 0.16023 0.16027 0.16045 0.16060 0.16090 Eigenvalues --- 0.16096 0.16172 0.16219 0.16362 0.16398 Eigenvalues --- 0.16923 0.17031 0.17542 0.18136 0.18271 Eigenvalues --- 0.18422 0.18720 0.19241 0.19533 0.19611 Eigenvalues --- 0.19713 0.20182 0.20219 0.20372 0.20797 Eigenvalues --- 0.21329 0.22201 0.22795 0.23401 0.23570 Eigenvalues --- 0.24201 0.24448 0.24650 0.24924 0.24982 Eigenvalues --- 0.25014 0.25036 0.25096 0.25167 0.25314 Eigenvalues --- 0.25343 0.25421 0.25781 0.26072 0.26124 Eigenvalues --- 0.26440 0.26601 0.26624 0.26764 0.27094 Eigenvalues --- 0.27160 0.27761 0.28433 0.28884 0.28982 Eigenvalues --- 0.29698 0.29878 0.30871 0.31219 0.31316 Eigenvalues --- 0.31453 0.31520 0.31585 0.31606 0.31655 Eigenvalues --- 0.31695 0.31735 0.31791 0.31876 0.31907 Eigenvalues --- 0.31916 0.31971 0.32004 0.32058 0.32096 Eigenvalues --- 0.32144 0.32639 0.33653 0.33779 0.34022 Eigenvalues --- 0.34037 0.34161 0.34168 0.34178 0.34224 Eigenvalues --- 0.34229 0.34240 0.34444 0.34459 0.34499 Eigenvalues --- 0.35714 0.37074 0.37491 0.38597 0.39871 Eigenvalues --- 0.39879 0.40311 0.40962 0.41054 0.41593 Eigenvalues --- 0.41764 0.42068 0.42832 0.43074 0.43316 Eigenvalues --- 0.43375 0.43469 0.43665 0.43844 0.44297 Eigenvalues --- 0.45183 0.45518 0.45639 0.45838 0.45985 Eigenvalues --- 0.46055 0.46563 0.46817 0.47556 0.48510 Eigenvalues --- 0.52235 0.52444 0.53286 0.54565 0.55837 Eigenvalues --- 0.56563 0.57509 0.57667 0.57723 0.57797 Eigenvalues --- 0.58014 0.58079 0.58143 0.58242 0.59546 Eigenvalues --- 0.73823 0.82022 0.95059 0.96858 0.96927 Eigenvalues --- 1.01492 2.24051 3.46017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-8.32613225D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.95D-06 SmlDif= 1.00D-05 RMS Error= 0.6854742401D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.04447 0.24453 -0.24945 -0.14756 0.10801 Iteration 1 RMS(Cart)= 0.00168333 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 ITry= 1 IFail=0 DXMaxC= 9.11D-03 DCOld= 1.00D+10 DXMaxT= 3.45D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53942 -0.00004 -0.00001 -0.00001 -0.00001 2.53940 R2 2.58830 0.00003 -0.00001 -0.00002 -0.00003 2.58828 R3 2.85621 -0.00005 -0.00003 0.00000 -0.00004 2.85617 R4 2.87808 0.00005 -0.00001 0.00008 0.00007 2.87814 R5 2.06569 0.00000 0.00000 -0.00007 -0.00007 2.06562 R6 2.72095 0.00002 -0.00002 -0.00001 -0.00003 2.72092 R7 2.64139 -0.00004 0.00003 -0.00005 -0.00002 2.64137 R8 2.92655 0.00002 0.00000 -0.00010 -0.00010 2.92645 R9 2.07173 -0.00001 0.00001 -0.00005 -0.00004 2.07169 R10 2.70899 -0.00004 0.00001 0.00000 0.00002 2.70901 R11 2.84493 0.00004 0.00000 0.00004 0.00004 2.84498 R12 2.07702 -0.00001 0.00002 -0.00003 -0.00002 2.07700 R13 2.69197 -0.00005 0.00002 0.00003 0.00006 2.69203 R14 2.04891 0.00000 0.00000 -0.00002 -0.00002 2.04889 R15 2.74003 -0.00004 0.00001 -0.00007 -0.00006 2.73997 R16 1.83325 0.00001 0.00001 0.00005 0.00006 1.83331 R17 1.83327 0.00001 0.00000 0.00003 0.00003 1.83330 R18 2.53418 -0.00013 -0.00002 -0.00022 -0.00024 2.53394 R19 2.28713 -0.00004 0.00002 -0.00003 -0.00001 2.28712 R20 2.71937 -0.00004 0.00002 -0.00001 0.00001 2.71938 R21 2.06172 -0.00002 -0.00001 -0.00004 -0.00005 2.06168 R22 2.06427 0.00002 0.00000 0.00000 0.00000 2.06427 R23 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R24 2.93776 0.00000 -0.00001 -0.00010 -0.00011 2.93765 R25 2.06487 -0.00002 0.00000 -0.00004 -0.00004 2.06483 R26 2.68502 0.00007 0.00000 0.00006 0.00006 2.68508 R27 2.90240 0.00003 0.00000 0.00001 0.00001 2.90242 R28 2.91989 0.00001 -0.00004 0.00006 0.00002 2.91991 R29 2.06288 -0.00002 0.00000 -0.00007 -0.00007 2.06281 R30 2.71325 0.00004 0.00006 0.00008 0.00014 2.71339 R31 2.62449 0.00003 -0.00004 0.00007 0.00003 2.62451 R32 2.91534 -0.00004 -0.00002 -0.00011 -0.00013 2.91521 R33 2.06520 -0.00003 0.00002 -0.00007 -0.00005 2.06514 R34 2.67833 0.00006 -0.00003 0.00000 -0.00003 2.67830 R35 2.89680 -0.00001 -0.00001 -0.00009 -0.00010 2.89670 R36 2.08452 -0.00001 0.00002 -0.00003 -0.00001 2.08451 R37 2.67540 -0.00003 -0.00001 0.00004 0.00003 2.67543 R38 2.07019 -0.00002 0.00002 -0.00006 -0.00004 2.07015 R39 2.74459 -0.00004 -0.00006 -0.00004 -0.00010 2.74448 R40 1.83579 0.00000 0.00001 0.00004 0.00005 1.83584 R41 1.83908 -0.00001 0.00001 0.00004 0.00005 1.83913 R42 2.51206 -0.00006 0.00000 -0.00007 -0.00007 2.51199 R43 2.30459 -0.00004 0.00001 -0.00004 -0.00003 2.30456 R44 2.73461 0.00000 -0.00001 0.00001 0.00000 2.73461 R45 2.90978 0.00001 -0.00007 0.00000 -0.00007 2.90971 R46 2.07601 0.00001 -0.00001 0.00001 0.00000 2.07601 R47 2.67105 -0.00009 0.00004 -0.00004 0.00000 2.67105 R48 2.90651 -0.00007 0.00004 -0.00003 0.00001 2.90651 R49 2.88823 0.00002 0.00001 0.00000 0.00001 2.88824 R50 2.06880 -0.00004 0.00000 -0.00009 -0.00009 2.06871 R51 2.73663 -0.00002 0.00008 0.00008 0.00016 2.73679 R52 2.63279 0.00002 0.00001 -0.00008 -0.00007 2.63271 R53 2.92485 0.00000 0.00001 -0.00010 -0.00009 2.92476 R54 2.07530 -0.00004 0.00001 -0.00008 -0.00007 2.07523 R55 2.68383 0.00000 0.00001 0.00000 0.00001 2.68384 R56 2.91412 0.00002 -0.00001 0.00004 0.00003 2.91414 R57 2.06949 -0.00002 0.00001 -0.00006 -0.00005 2.06944 R58 2.66174 0.00001 0.00000 0.00003 0.00004 2.66177 R59 2.06373 -0.00004 0.00000 -0.00010 -0.00010 2.06363 R60 2.72937 -0.00001 0.00005 0.00004 0.00009 2.72946 R61 1.83736 0.00000 0.00001 0.00003 0.00003 1.83739 R62 1.83575 0.00000 0.00001 0.00002 0.00003 1.83579 R63 2.49156 -0.00019 -0.00001 -0.00036 -0.00037 2.49119 R64 2.32543 -0.00010 0.00004 -0.00004 0.00000 2.32543 R65 6.72680 0.00000 0.00015 0.00188 0.00204 6.72884 R66 2.76688 0.00001 0.00002 0.00010 0.00012 2.76700 R67 4.89730 -0.00001 0.00025 -0.00032 -0.00007 4.89723 R68 2.05729 -0.00002 -0.00002 -0.00002 -0.00004 2.05725 R69 2.05739 0.00000 -0.00001 -0.00004 -0.00005 2.05734 R70 2.05886 0.00007 0.00001 0.00003 0.00004 2.05890 R71 2.89424 0.00003 -0.00001 0.00005 0.00003 2.89427 R72 2.08237 -0.00001 0.00000 -0.00003 -0.00003 2.08234 R73 2.68751 -0.00001 -0.00002 -0.00010 -0.00013 2.68738 R74 2.88883 0.00001 -0.00002 0.00005 0.00003 2.88886 R75 2.90860 -0.00005 -0.00002 -0.00010 -0.00012 2.90848 R76 2.06878 -0.00001 0.00000 -0.00006 -0.00006 2.06872 R77 2.67822 0.00005 0.00000 0.00006 0.00006 2.67828 R78 2.67393 -0.00002 0.00004 0.00003 0.00007 2.67400 R79 2.91802 0.00000 -0.00002 -0.00003 -0.00005 2.91798 R80 2.06883 -0.00001 0.00000 -0.00006 -0.00005 2.06878 R81 2.66379 0.00000 0.00001 0.00002 0.00003 2.66382 R82 2.90832 -0.00001 0.00000 -0.00005 -0.00005 2.90827 R83 2.07155 -0.00002 0.00000 -0.00005 -0.00005 2.07150 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-2.66606 D180 2.14947 0.00003 -0.00017 -0.00053 -0.00070 2.14877 D181 -2.03738 0.00004 -0.00020 -0.00038 -0.00058 -2.03796 D182 0.05974 -0.00002 -0.00013 -0.00061 -0.00074 0.05900 D183 -0.07969 -0.00003 -0.00065 -0.00250 -0.00316 -0.08284 D184 3.00649 -0.00006 0.00024 -0.00213 -0.00189 3.00459 D185 2.54518 -0.00004 -0.00029 -0.00203 -0.00231 2.54287 D186 1.22520 0.00002 0.00012 0.00305 0.00318 1.22837 D187 -2.97075 0.00006 0.00014 0.00314 0.00328 -2.96746 D188 -0.92604 0.00002 0.00026 0.00314 0.00340 -0.92263 D189 -3.07982 -0.00005 0.00010 0.00018 0.00028 -3.07954 D190 1.12943 0.00002 0.00013 0.00035 0.00049 1.12992 D191 -0.99431 0.00001 0.00008 0.00026 0.00034 -0.99397 D192 1.09959 -0.00005 0.00006 0.00019 0.00025 1.09984 D193 -0.97435 0.00003 0.00009 0.00037 0.00046 -0.97389 D194 -3.09809 0.00001 0.00004 0.00027 0.00031 -3.09778 D195 -1.03804 -0.00005 0.00004 0.00007 0.00011 -1.03792 D196 -3.11197 0.00003 0.00007 0.00025 0.00032 -3.11165 D197 1.04747 0.00002 0.00002 0.00015 0.00018 1.04765 D198 1.03432 -0.00003 -0.00009 -0.00022 -0.00031 1.03402 D199 -1.05059 -0.00001 -0.00009 -0.00016 -0.00025 -1.05084 D200 -3.09022 0.00003 -0.00013 -0.00015 -0.00029 -3.09051 D201 2.76064 -0.00001 -0.00038 -0.00087 -0.00125 2.75939 D202 -0.43247 -0.00001 -0.00049 -0.00085 -0.00134 -0.43381 D203 -1.46932 0.00000 -0.00046 -0.00099 -0.00145 -1.47077 D204 1.62076 0.00001 -0.00057 -0.00097 -0.00154 1.61921 D205 0.60221 -0.00001 -0.00041 -0.00096 -0.00137 0.60084 D206 -2.59090 0.00000 -0.00052 -0.00094 -0.00146 -2.59235 D207 2.96618 0.00000 0.00014 0.00021 0.00035 2.96653 D208 0.90173 0.00000 0.00019 0.00027 0.00047 0.90219 D209 -1.12078 -0.00001 0.00019 0.00027 0.00046 -1.12032 D210 0.93327 0.00000 0.00010 0.00023 0.00034 0.93360 D211 -1.13119 0.00000 0.00015 0.00030 0.00045 -1.13074 D212 3.12950 -0.00001 0.00015 0.00030 0.00044 3.12994 D213 -1.21306 -0.00001 0.00009 0.00006 0.00016 -1.21291 D214 3.00567 -0.00001 0.00014 0.00013 0.00027 3.00594 D215 0.98317 -0.00002 0.00014 0.00012 0.00026 0.98343 D216 -1.01837 0.00000 0.00000 -0.00013 -0.00014 -1.01850 D217 -3.11185 -0.00001 0.00001 -0.00009 -0.00008 -3.11193 D218 1.06739 -0.00001 -0.00003 -0.00006 -0.00009 1.06730 D219 -2.91296 0.00000 0.00009 0.00030 0.00038 -2.91258 D220 -0.81613 0.00000 0.00002 0.00021 0.00023 -0.81590 D221 1.22065 0.00000 0.00012 0.00027 0.00038 1.22103 D222 -0.88470 -0.00002 -0.00010 -0.00002 -0.00012 -0.88482 D223 1.17667 -0.00001 -0.00017 -0.00004 -0.00020 1.17646 D224 -3.06582 0.00001 -0.00013 0.00015 0.00003 -3.06579 D225 1.17302 -0.00002 -0.00010 -0.00009 -0.00019 1.17283 D226 -3.04880 -0.00001 -0.00017 -0.00010 -0.00027 -3.04907 D227 -1.00809 0.00001 -0.00013 0.00009 -0.00004 -1.00813 D228 -3.05489 -0.00002 -0.00009 -0.00006 -0.00015 -3.05504 D229 -0.99352 -0.00001 -0.00016 -0.00007 -0.00023 -0.99375 D230 1.04718 0.00001 -0.00011 0.00012 0.00000 1.04718 D231 -0.87822 0.00000 -0.00037 -0.00133 -0.00171 -0.87993 D232 1.28943 0.00000 -0.00038 -0.00129 -0.00167 1.28777 D233 -2.91695 0.00000 -0.00039 -0.00130 -0.00170 -2.91864 D234 -1.16524 -0.00004 0.00007 -0.00044 -0.00037 -1.16561 D235 0.91085 0.00001 0.00000 -0.00026 -0.00026 0.91059 D236 3.02995 0.00001 0.00002 -0.00019 -0.00017 3.02978 D237 3.05505 -0.00004 0.00008 -0.00048 -0.00040 3.05465 D238 -1.15204 0.00001 0.00001 -0.00030 -0.00029 -1.15233 D239 0.96706 0.00001 0.00003 -0.00023 -0.00020 0.96686 D240 1.02860 -0.00004 0.00008 -0.00058 -0.00050 1.02810 D241 3.10469 0.00001 0.00001 -0.00040 -0.00039 3.10430 D242 -1.05939 0.00001 0.00003 -0.00032 -0.00030 -1.05969 D243 1.36546 -0.00001 0.00025 -0.00027 -0.00002 1.36543 D244 -0.80327 0.00000 0.00025 -0.00013 0.00012 -0.80315 D245 -2.85301 0.00000 0.00029 -0.00012 0.00017 -2.85284 D246 3.10839 0.00001 -0.00008 0.00006 -0.00001 3.10838 D247 0.01921 0.00000 0.00004 0.00005 0.00008 0.01929 D248 -1.05425 0.00000 -0.00003 0.00004 0.00001 -1.05424 D249 1.05580 0.00000 -0.00003 -0.00004 -0.00007 1.05572 D250 3.14072 0.00000 -0.00002 -0.00001 -0.00003 3.14069 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.009111 0.001800 NO RMS Displacement 0.001683 0.001200 NO Predicted change in Energy=-1.201043D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:43:54 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.520759 0.474959 1.908778 2 6 0 -4.750637 -0.514911 -0.232153 3 6 0 -6.086078 0.197817 -0.400353 4 6 0 -6.811425 0.168261 0.967560 5 6 0 -5.851807 0.452959 2.092104 6 1 0 -6.696403 -0.344280 -1.132125 7 1 0 -7.594648 0.939147 0.949647 8 1 0 -6.263778 0.610438 3.082571 9 1 0 -4.917569 -1.515554 0.174873 10 8 0 -3.934248 0.221985 0.697180 11 8 0 -4.000302 -0.555859 -1.410724 12 8 0 -5.827203 1.538428 -0.837160 13 1 0 -6.681023 1.961149 -1.020143 14 8 0 -7.491224 -1.073574 1.125949 15 1 0 -6.951481 -1.656990 1.682258 16 6 0 -3.469635 0.604474 2.987087 17 8 0 -3.670393 1.421203 4.031442 18 8 0 -2.473510 -0.080650 2.931009 19 6 0 -4.561791 2.550850 4.020307 20 1 0 -4.052199 3.334132 4.583376 21 1 0 -4.767806 2.896022 3.004593 22 1 0 -5.497282 2.294053 4.524671 23 6 0 -2.563402 -1.533922 -3.089249 24 6 0 -0.929024 -0.747866 -1.496951 25 6 0 -1.396972 -1.649313 -0.332520 26 6 0 -2.552160 -2.542582 -0.829927 27 6 0 -3.448734 -1.824531 -1.844934 28 1 0 -2.608802 -2.406137 -3.745821 29 1 0 -1.764822 -1.015336 0.478054 30 1 0 -2.096426 -3.377573 -1.388386 31 1 0 -4.281347 -2.476867 -2.130038 32 1 0 -1.471325 0.198900 -1.463569 33 8 0 -1.189880 -1.371684 -2.763645 34 8 0 0.440886 -0.531826 -1.422599 35 8 0 -0.384988 -2.448080 0.256201 36 1 0 0.168537 -2.829348 -0.445245 37 8 0 -3.333742 -3.047799 0.236985 38 1 0 -2.712888 -3.381076 0.908275 39 6 0 -3.079054 -0.321677 -3.878891 40 8 0 -3.927065 -0.705401 -4.827909 41 8 0 -2.756059 0.834087 -3.661839 42 6 0 1.323767 1.683859 -0.997741 43 6 0 3.234253 0.175682 -0.653788 44 6 0 3.459385 0.315849 -2.158996 45 6 0 2.136561 0.293203 -2.962147 46 6 0 0.925752 0.667121 -2.083401 47 1 0 1.647126 2.599626 -1.511241 48 1 0 4.080292 -0.526170 -2.492828 49 1 0 2.251134 1.074696 -3.720693 50 1 0 0.128601 1.079430 -2.705557 51 1 0 2.808788 -0.799782 -0.397176 52 8 0 2.357812 1.215430 -0.155602 53 8 0 4.466145 0.356878 -0.028857 54 8 0 4.069507 1.568704 -2.433129 55 1 0 4.835251 1.645622 -1.838912 56 8 0 1.908584 -0.915334 -3.648791 57 1 0 1.394069 -1.489680 -3.057922 58 6 0 0.055389 2.071431 -0.218875 59 8 0 -0.212051 1.716081 1.022120 60 8 0 -0.791228 2.719372 -0.833451 61 6 0 0.558636 0.821161 1.887646 62 1 0 1.494502 1.290173 2.186541 63 1 0 -0.104951 0.667326 2.736907 64 1 0 0.735511 -0.125446 1.378024 65 6 0 5.829519 -1.141392 1.291315 66 6 0 7.350553 0.582436 1.887438 67 6 0 6.241467 1.646723 1.965199 68 6 0 4.882429 0.981170 2.272414 69 6 0 4.633284 -0.184991 1.299541 70 1 0 5.906457 -1.596067 2.292111 71 1 0 6.175585 2.134851 0.987515 72 1 0 4.919395 0.575585 3.290143 73 1 0 3.727723 -0.728588 1.585817 74 1 0 8.275133 1.020282 1.497760 75 8 0 7.038009 -0.459805 0.979282 76 8 0 7.529503 0.104980 3.207396 77 1 0 8.351955 -0.409284 3.240479 78 8 0 6.586772 2.653689 2.889238 79 1 0 6.845956 2.198964 3.709021 80 8 0 3.809418 1.902155 2.258470 81 1 0 3.586609 2.073581 1.325300 82 6 0 5.623070 -2.286586 0.299906 83 8 0 6.773996 -2.845421 -0.073702 84 8 0 4.523459 -2.669255 -0.052940 85 6 0 6.664170 -3.964069 -0.977323 86 1 0 6.086575 -4.769377 -0.517016 87 1 0 6.177415 -3.654812 -1.905396 88 1 0 7.688610 -4.281977 -1.167217 89 6 0 -4.492224 0.331784 -5.663924 90 1 0 -3.693210 0.899971 -6.144095 91 1 0 -5.094788 -0.192932 -6.403313 92 1 0 -5.114931 1.000305 -5.064178 93 19 0 -3.273837 2.316187 -1.457937 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0859400 0.0296267 0.0263743 Leave Link 202 at Thu Oct 23 06:43:54 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9047.9478957260 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:43:54 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= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 758 771 785 791 794 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:43:57 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:43:57 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= 0.000257 0.000204 -0.000226 Rot= 1.000000 0.000034 0.000015 0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 06:44:00 2014, MaxMem= 1048576000 cpu: 17.8 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07368953211 DIIS: error= 6.87D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07368953211 IErMin= 1 ErrMin= 6.87D-05 ErrMax= 6.87D-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= 0.879 Goal= None Shift= 0.000 RMSDP=5.89D-06 MaxDP=4.90D-04 OVMax= 6.40D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 5.89D-06 CP: 1.00D+00 E= -3496.07370462169 Delta-E= -0.000015089581 Rises=F Damp=F DIIS: error= 9.47D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07370462169 IErMin= 2 ErrMin= 9.47D-06 ErrMax= 9.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-07 BMatP= 8.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.417D-01 0.104D+01 Coeff: -0.417D-01 0.104D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.48D-06 MaxDP=1.17D-04 DE=-1.51D-05 OVMax= 2.29D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.46D-06 CP: 1.00D+00 1.04D+00 E= -3496.07370440089 Delta-E= 0.000000220796 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07370462169 IErMin= 2 ErrMin= 9.47D-06 ErrMax= 1.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-07 BMatP= 2.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.481D-01 0.679D+00 0.369D+00 Coeff: -0.481D-01 0.679D+00 0.369D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=8.71D-07 MaxDP=9.47D-05 DE= 2.21D-07 OVMax= 1.65D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.65D-07 CP: 1.00D+00 1.07D+00 4.69D-01 E= -3496.07370489583 Delta-E= -0.000000494938 Rises=F Damp=F DIIS: error= 2.71D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07370489583 IErMin= 4 ErrMin= 2.71D-06 ErrMax= 2.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-08 BMatP= 2.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-01 0.237D+00 0.181D+00 0.602D+00 Coeff: -0.195D-01 0.237D+00 0.181D+00 0.602D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.78D-07 MaxDP=2.49D-05 DE=-4.95D-07 OVMax= 3.39D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.38D-07 CP: 1.00D+00 1.07D+00 4.84D-01 7.04D-01 E= -3496.07370490669 Delta-E= -0.000000010861 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07370490669 IErMin= 5 ErrMin= 1.24D-06 ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-09 BMatP= 1.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.697D-02 0.777D-01 0.747D-01 0.382D+00 0.472D+00 Coeff: -0.697D-02 0.777D-01 0.747D-01 0.382D+00 0.472D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=7.29D-08 MaxDP=1.01D-05 DE=-1.09D-08 OVMax= 1.20D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.59D-08 CP: 1.00D+00 1.07D+00 4.85D-01 7.74D-01 6.37D-01 E= -3496.07370491027 Delta-E= -0.000000003578 Rises=F Damp=F DIIS: error= 3.66D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07370491027 IErMin= 6 ErrMin= 3.66D-07 ErrMax= 3.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-10 BMatP= 4.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-02 0.859D-02 0.149D-01 0.114D+00 0.234D+00 0.630D+00 Coeff: -0.100D-02 0.859D-02 0.149D-01 0.114D+00 0.234D+00 0.630D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.18D-08 MaxDP=2.29D-06 DE=-3.58D-09 OVMax= 3.34D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 1.00D+00 1.08D+00 4.89D-01 7.90D-01 6.87D-01 CP: 7.52D-01 E= -3496.07370491039 Delta-E= -0.000000000118 Rises=F Damp=F DIIS: error= 2.75D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07370491039 IErMin= 7 ErrMin= 2.75D-07 ErrMax= 2.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-11 BMatP= 2.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-03-0.366D-02 0.109D-02 0.293D-01 0.960D-01 0.402D+00 Coeff-Com: 0.475D+00 Coeff: 0.136D-03-0.366D-02 0.109D-02 0.293D-01 0.960D-01 0.402D+00 Coeff: 0.475D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=9.70D-09 MaxDP=1.42D-06 DE=-1.18D-10 OVMax= 1.78D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.93D-09 CP: 1.00D+00 1.08D+00 4.90D-01 7.92D-01 6.98D-01 CP: 8.11D-01 5.57D-01 E= -3496.07370491048 Delta-E= -0.000000000096 Rises=F Damp=F DIIS: error= 8.51D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07370491048 IErMin= 8 ErrMin= 8.51D-08 ErrMax= 8.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-12 BMatP= 6.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-03-0.366D-02-0.168D-02 0.186D-04 0.214D-01 0.144D+00 Coeff-Com: 0.279D+00 0.561D+00 Coeff: 0.234D-03-0.366D-02-0.168D-02 0.186D-04 0.214D-01 0.144D+00 Coeff: 0.279D+00 0.561D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=3.25D-09 MaxDP=5.35D-07 DE=-9.64D-11 OVMax= 5.54D-07 SCF Done: E(RB3LYP) = -3496.07370491 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0075 KE= 3.470117571869D+03 PE=-2.626788922292D+04 EE= 1.025375005041D+04 Leave Link 502 at Thu Oct 23 06:47:28 2014, MaxMem= 1048576000 cpu: 1657.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 06:47:29 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 Thu Oct 23 06:47:29 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 06:48:50 2014, MaxMem= 1048576000 cpu: 645.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.50988712D+00 1.94509431D-01-1.53342194D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042393 0.000032389 0.000087880 2 6 0.000036615 -0.000007067 -0.000039198 3 6 0.000014941 0.000031793 -0.000056418 4 6 -0.000056377 -0.000059184 0.000021844 5 6 0.000034454 -0.000011540 -0.000017351 6 1 -0.000007735 0.000006560 -0.000003285 7 1 -0.000002260 -0.000001232 0.000002552 8 1 -0.000002624 0.000003071 -0.000001933 9 1 -0.000015009 -0.000038705 0.000005164 10 8 0.000020668 0.000027236 -0.000050803 11 8 -0.000013425 -0.000080620 0.000078661 12 8 -0.000022522 -0.000032806 0.000011798 13 1 0.000010762 -0.000010614 0.000007249 14 8 0.000048261 0.000055691 0.000012163 15 1 -0.000011960 -0.000008067 -0.000013090 16 6 -0.000053006 -0.000057186 0.000027734 17 8 0.000068514 0.000074324 -0.000053098 18 8 0.000004279 0.000028287 0.000001491 19 6 0.000004393 -0.000065420 0.000040316 20 1 -0.000005521 -0.000010778 0.000003345 21 1 0.000006513 0.000019080 -0.000005660 22 1 -0.000013471 0.000007701 -0.000021624 23 6 -0.000060300 0.000035028 -0.000024473 24 6 -0.000018745 -0.000003784 0.000041833 25 6 -0.000054145 0.000036871 -0.000018796 26 6 0.000035501 -0.000050742 0.000041417 27 6 0.000003506 0.000022358 -0.000047951 28 1 0.000021925 0.000003261 0.000008792 29 1 0.000007851 -0.000025429 0.000010193 30 1 0.000000809 -0.000011822 -0.000001490 31 1 -0.000009961 0.000015079 0.000004481 32 1 0.000012502 0.000017271 0.000001787 33 8 0.000040423 -0.000041985 -0.000009000 34 8 0.000009809 0.000048455 -0.000009251 35 8 0.000061703 0.000005407 0.000023710 36 1 -0.000023102 -0.000017831 0.000007380 37 8 0.000004684 0.000080823 -0.000013721 38 1 -0.000018756 -0.000006033 -0.000025505 39 6 0.000044324 0.000011169 -0.000026255 40 8 0.000008058 0.000016312 0.000029061 41 8 -0.000021767 -0.000014758 -0.000049260 42 6 0.000037782 -0.000073632 0.000159718 43 6 -0.000086542 -0.000060264 -0.000043063 44 6 0.000015398 0.000006791 0.000037219 45 6 0.000019282 -0.000004863 -0.000024885 46 6 -0.000024939 -0.000039232 -0.000068139 47 1 0.000018408 0.000016448 0.000003058 48 1 -0.000000514 0.000019276 -0.000017555 49 1 -0.000019247 -0.000008648 -0.000012928 50 1 -0.000009477 0.000008728 0.000018637 51 1 0.000000747 0.000011546 -0.000012680 52 8 0.000020477 0.000042742 -0.000051656 53 8 -0.000008634 0.000063852 0.000097976 54 8 0.000028721 -0.000012544 -0.000013328 55 1 -0.000018937 0.000006765 0.000000137 56 8 -0.000021490 0.000000393 0.000030385 57 1 0.000014740 -0.000000008 -0.000012021 58 6 -0.000108044 0.000105401 -0.000041258 59 8 0.000139132 0.000019612 -0.000009154 60 8 0.000002737 -0.000082854 0.000009114 61 6 0.000006712 0.000028074 -0.000022016 62 1 -0.000018293 0.000023967 0.000011892 63 1 -0.000014924 -0.000045678 -0.000008384 64 1 -0.000031580 -0.000049103 -0.000004181 65 6 -0.000014066 0.000001216 -0.000003723 66 6 -0.000003478 0.000056601 0.000067087 67 6 0.000034576 -0.000019009 -0.000008189 68 6 0.000034867 0.000004396 0.000014173 69 6 0.000008354 -0.000039576 -0.000071602 70 1 0.000002720 -0.000004933 0.000002195 71 1 0.000018294 0.000008444 0.000001016 72 1 -0.000011878 0.000016288 0.000003026 73 1 -0.000008988 0.000016010 0.000014323 74 1 0.000011568 -0.000013411 -0.000014414 75 8 -0.000009651 -0.000012216 -0.000013786 76 8 -0.000001698 -0.000003768 -0.000039394 77 1 -0.000008888 0.000004028 -0.000001716 78 8 -0.000038923 -0.000013065 0.000000416 79 1 0.000010593 0.000009279 -0.000004918 80 8 -0.000026644 -0.000002208 0.000011376 81 1 -0.000013278 0.000007728 -0.000013085 82 6 0.000054040 -0.000007783 0.000073717 83 8 -0.000011899 0.000012323 -0.000007385 84 8 -0.000020624 -0.000023594 -0.000037602 85 6 -0.000002989 -0.000014811 -0.000013157 86 1 0.000001846 0.000003311 0.000001998 87 1 0.000003640 0.000003523 0.000001455 88 1 0.000002821 0.000007658 0.000004560 89 6 -0.000001341 0.000011242 -0.000002038 90 1 0.000000759 -0.000002975 -0.000003952 91 1 0.000001374 -0.000004946 0.000000894 92 1 -0.000002142 -0.000005480 0.000000510 93 19 0.000002102 0.000006396 0.000030634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159718 RMS 0.000033170 Leave Link 716 at Thu Oct 23 06:48:50 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 0.000158270 RMS 0.000026768 Search for a local minimum. Step number 43 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .26768D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 DE= -1.35D-06 DEPred=-1.20D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 5.8013D-01 4.7374D-02 Trust test= 1.12D+00 RLast= 1.58D-02 DXMaxT set to 3.45D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 0 -1 ITU= -1 1 1 1 0 1 0 -1 1 0 -1 0 -1 1 1 0 -1 0 0 0 ITU= -1 1 0 Eigenvalues --- 0.00188 0.00222 0.00318 0.00379 0.00424 Eigenvalues --- 0.00481 0.00507 0.00521 0.00643 0.00677 Eigenvalues --- 0.00765 0.00837 0.00876 0.01020 0.01137 Eigenvalues --- 0.01178 0.01327 0.01367 0.01493 0.01501 Eigenvalues --- 0.01503 0.01508 0.01528 0.01566 0.01614 Eigenvalues --- 0.01674 0.01690 0.01717 0.01727 0.01782 Eigenvalues --- 0.01877 0.01977 0.02145 0.02228 0.02263 Eigenvalues --- 0.02275 0.02461 0.02588 0.02644 0.02829 Eigenvalues --- 0.03135 0.03270 0.03328 0.03356 0.03512 Eigenvalues --- 0.03796 0.04081 0.04223 0.04249 0.04265 Eigenvalues --- 0.04313 0.04472 0.04546 0.04572 0.04602 Eigenvalues --- 0.04654 0.04675 0.04798 0.04868 0.04908 Eigenvalues --- 0.05007 0.05132 0.05190 0.05214 0.05323 Eigenvalues --- 0.05384 0.05430 0.05478 0.05653 0.05696 Eigenvalues --- 0.05783 0.05866 0.05927 0.06031 0.06125 Eigenvalues --- 0.06292 0.06393 0.06512 0.06556 0.06679 Eigenvalues --- 0.06797 0.06953 0.06972 0.07022 0.07141 Eigenvalues --- 0.07160 0.07294 0.07334 0.07396 0.07620 Eigenvalues --- 0.07719 0.07802 0.08025 0.08307 0.08732 Eigenvalues --- 0.08897 0.09224 0.09702 0.09942 0.10195 Eigenvalues --- 0.10229 0.10327 0.10374 0.10537 0.10694 Eigenvalues --- 0.10782 0.10794 0.10818 0.11143 0.11319 Eigenvalues --- 0.11460 0.11793 0.12127 0.12353 0.13242 Eigenvalues --- 0.14640 0.14861 0.15523 0.15659 0.15758 Eigenvalues --- 0.15925 0.15965 0.15987 0.15994 0.15999 Eigenvalues --- 0.16000 0.16001 0.16008 0.16011 0.16013 Eigenvalues --- 0.16018 0.16035 0.16050 0.16060 0.16076 Eigenvalues --- 0.16098 0.16179 0.16233 0.16364 0.16486 Eigenvalues --- 0.16872 0.17037 0.17560 0.18164 0.18369 Eigenvalues --- 0.18418 0.18858 0.19385 0.19500 0.19619 Eigenvalues --- 0.19781 0.20203 0.20251 0.20423 0.20776 Eigenvalues --- 0.21307 0.22017 0.22827 0.23156 0.23473 Eigenvalues --- 0.24192 0.24291 0.24653 0.24967 0.24986 Eigenvalues --- 0.25036 0.25053 0.25070 0.25162 0.25333 Eigenvalues --- 0.25355 0.25387 0.25879 0.26083 0.26149 Eigenvalues --- 0.26419 0.26594 0.26743 0.26795 0.27049 Eigenvalues --- 0.27162 0.27782 0.28477 0.28872 0.28961 Eigenvalues --- 0.29755 0.30083 0.30833 0.31223 0.31316 Eigenvalues --- 0.31459 0.31550 0.31603 0.31631 0.31666 Eigenvalues --- 0.31707 0.31741 0.31838 0.31877 0.31912 Eigenvalues --- 0.31918 0.31983 0.32004 0.32072 0.32119 Eigenvalues --- 0.32156 0.32525 0.33677 0.33765 0.34028 Eigenvalues --- 0.34042 0.34160 0.34178 0.34193 0.34225 Eigenvalues --- 0.34229 0.34247 0.34445 0.34460 0.34512 Eigenvalues --- 0.36577 0.37127 0.38018 0.39740 0.39882 Eigenvalues --- 0.39950 0.40664 0.40984 0.41061 0.41676 Eigenvalues --- 0.42015 0.42221 0.42894 0.43151 0.43361 Eigenvalues --- 0.43390 0.43530 0.43647 0.43895 0.44297 Eigenvalues --- 0.45245 0.45556 0.45616 0.45847 0.46014 Eigenvalues --- 0.46157 0.46771 0.46842 0.47688 0.48496 Eigenvalues --- 0.51747 0.52460 0.53324 0.54285 0.55576 Eigenvalues --- 0.56591 0.57655 0.57669 0.57739 0.57809 Eigenvalues --- 0.58019 0.58137 0.58163 0.58672 0.59245 Eigenvalues --- 0.73025 0.80577 0.94068 0.96409 0.96946 Eigenvalues --- 1.01448 2.32490 3.49564 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-5.26599752D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.75D-06 SmlDif= 1.00D-05 RMS Error= 0.5481781547D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.32272 -0.05933 -0.47415 0.05789 0.15287 Iteration 1 RMS(Cart)= 0.00086288 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 ITry= 1 IFail=0 DXMaxC= 4.75D-03 DCOld= 1.00D+10 DXMaxT= 3.45D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53940 -0.00002 -0.00004 -0.00002 -0.00005 2.53935 R2 2.58828 0.00004 0.00004 0.00007 0.00010 2.58838 R3 2.85617 0.00001 -0.00005 0.00004 -0.00001 2.85616 R4 2.87814 0.00001 0.00007 -0.00003 0.00005 2.87819 R5 2.06562 0.00004 0.00001 0.00002 0.00002 2.06564 R6 2.72092 0.00002 0.00006 -0.00001 0.00005 2.72097 R7 2.64137 -0.00004 0.00006 -0.00002 0.00004 2.64141 R8 2.92645 0.00004 0.00003 0.00007 0.00010 2.92654 R9 2.07169 0.00000 0.00000 0.00000 0.00000 2.07169 R10 2.70901 -0.00005 -0.00001 -0.00005 -0.00006 2.70895 R11 2.84498 0.00003 0.00005 0.00004 0.00008 2.84506 R12 2.07700 0.00000 0.00001 0.00001 0.00001 2.07702 R13 2.69203 -0.00006 -0.00004 -0.00007 -0.00011 2.69192 R14 2.04889 0.00000 -0.00001 -0.00001 -0.00002 2.04887 R15 2.73997 -0.00005 0.00000 -0.00003 -0.00003 2.73994 R16 1.83331 -0.00002 0.00002 -0.00001 0.00001 1.83332 R17 1.83330 -0.00001 0.00001 -0.00001 0.00000 1.83331 R18 2.53394 -0.00002 -0.00007 -0.00004 -0.00011 2.53384 R19 2.28712 -0.00001 0.00000 0.00003 0.00003 2.28715 R20 2.71938 -0.00003 0.00001 -0.00005 -0.00004 2.71934 R21 2.06168 -0.00001 -0.00002 -0.00002 -0.00005 2.06163 R22 2.06427 0.00001 0.00000 0.00003 0.00002 2.06429 R23 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R24 2.93765 0.00004 -0.00001 -0.00002 -0.00003 2.93762 R25 2.06483 -0.00001 -0.00002 0.00000 -0.00002 2.06481 R26 2.68508 0.00003 0.00006 -0.00001 0.00005 2.68512 R27 2.90242 0.00003 0.00003 0.00000 0.00002 2.90244 R28 2.91991 -0.00002 0.00001 -0.00008 -0.00007 2.91984 R29 2.06281 0.00001 -0.00004 0.00002 -0.00001 2.06279 R30 2.71339 0.00005 0.00011 0.00006 0.00017 2.71356 R31 2.62451 -0.00003 0.00007 -0.00007 0.00000 2.62451 R32 2.91521 -0.00003 -0.00003 0.00002 -0.00001 2.91520 R33 2.06514 -0.00001 -0.00002 0.00000 -0.00002 2.06513 R34 2.67830 0.00005 0.00002 0.00002 0.00003 2.67833 R35 2.89670 0.00000 0.00008 0.00004 0.00011 2.89681 R36 2.08451 0.00001 0.00002 0.00002 0.00003 2.08455 R37 2.67543 -0.00005 -0.00002 -0.00003 -0.00005 2.67537 R38 2.07015 0.00000 0.00000 0.00000 0.00000 2.07015 R39 2.74448 -0.00007 0.00001 -0.00013 -0.00012 2.74437 R40 1.83584 -0.00001 0.00001 0.00001 0.00002 1.83586 R41 1.83913 -0.00003 0.00001 -0.00001 0.00000 1.83913 R42 2.51199 -0.00003 -0.00003 0.00000 -0.00003 2.51196 R43 2.30456 -0.00003 -0.00002 -0.00001 -0.00003 2.30453 R44 2.73461 0.00000 0.00000 0.00000 0.00000 2.73461 R45 2.90971 0.00004 0.00008 0.00001 0.00009 2.90980 R46 2.07601 0.00002 0.00001 0.00005 0.00006 2.07607 R47 2.67105 -0.00010 -0.00002 -0.00007 -0.00009 2.67097 R48 2.90651 0.00000 0.00003 0.00001 0.00004 2.90655 R49 2.88824 0.00002 0.00000 0.00002 0.00001 2.88826 R50 2.06871 -0.00001 -0.00003 -0.00001 -0.00004 2.06868 R51 2.73679 -0.00005 0.00010 0.00001 0.00011 2.73689 R52 2.63271 0.00003 0.00001 0.00006 0.00007 2.63278 R53 2.92476 0.00002 0.00001 0.00003 0.00005 2.92481 R54 2.07523 -0.00001 -0.00002 -0.00001 -0.00003 2.07520 R55 2.68384 0.00000 0.00000 0.00000 0.00001 2.68385 R56 2.91414 0.00002 0.00015 -0.00009 0.00006 2.91421 R57 2.06944 0.00000 -0.00001 0.00000 -0.00001 2.06943 R58 2.66177 -0.00001 -0.00002 0.00001 -0.00001 2.66176 R59 2.06363 0.00000 -0.00005 0.00001 -0.00004 2.06360 R60 2.72946 -0.00003 0.00004 -0.00001 0.00003 2.72949 R61 1.83739 -0.00001 0.00001 -0.00001 0.00000 1.83739 R62 1.83579 -0.00001 -0.00001 0.00001 0.00000 1.83579 R63 2.49119 -0.00004 -0.00013 -0.00001 -0.00014 2.49105 R64 2.32543 -0.00005 0.00000 0.00000 0.00000 2.32543 R65 6.72884 -0.00001 0.00069 0.00053 0.00122 6.73006 R66 2.76700 -0.00002 0.00006 -0.00002 0.00004 2.76704 R67 4.89723 0.00000 -0.00014 0.00001 -0.00013 4.89710 R68 2.05725 0.00000 -0.00004 -0.00001 -0.00006 2.05719 R69 2.05734 0.00001 -0.00003 0.00002 -0.00001 2.05732 R70 2.05890 0.00004 0.00006 0.00001 0.00007 2.05897 R71 2.89427 0.00003 0.00000 0.00001 0.00000 2.89428 R72 2.08234 0.00000 0.00000 0.00001 0.00001 2.08235 R73 2.68738 0.00001 -0.00006 -0.00001 -0.00007 2.68731 R74 2.88886 0.00000 -0.00001 -0.00002 -0.00003 2.88883 R75 2.90848 -0.00002 -0.00007 -0.00006 -0.00014 2.90834 R76 2.06872 0.00001 -0.00001 0.00001 0.00000 2.06872 R77 2.67828 0.00002 0.00004 0.00003 0.00007 2.67835 R78 2.67400 -0.00004 0.00003 -0.00005 -0.00002 2.67398 R79 2.91798 0.00001 0.00000 0.00001 0.00001 2.91799 R80 2.06878 0.00000 -0.00001 -0.00001 -0.00002 2.06876 R81 2.66382 -0.00001 0.00001 -0.00002 -0.00001 2.66381 R82 2.90827 0.00002 0.00003 0.00007 0.00011 2.90837 R83 2.07150 0.00000 -0.00002 0.00000 -0.00002 2.07148 R84 2.67232 0.00003 -0.00002 0.00001 -0.00001 2.67230 R85 2.06793 0.00000 -0.00002 0.00000 -0.00002 2.06791 R86 1.83409 -0.00001 0.00001 -0.00001 0.00000 1.83410 R87 1.83799 -0.00001 0.00001 -0.00001 0.00001 1.83800 R88 1.84172 0.00002 0.00002 0.00001 0.00003 1.84175 R89 2.51874 -0.00001 -0.00003 -0.00001 -0.00004 2.51870 R90 2.29901 0.00004 0.00002 0.00002 0.00004 2.29905 R91 2.72538 0.00001 0.00000 0.00000 0.00000 2.72538 R92 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R93 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R94 2.05850 0.00000 0.00000 0.00000 0.00000 2.05850 R95 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R96 2.05720 0.00000 0.00000 0.00000 0.00000 2.05720 R97 2.06524 0.00000 0.00000 0.00000 0.00001 2.06525 A1 2.14339 -0.00003 -0.00007 -0.00009 -0.00016 2.14323 A2 2.20549 0.00007 0.00018 0.00026 0.00045 2.20594 A3 1.92744 -0.00004 -0.00011 -0.00018 -0.00029 1.92715 A4 1.91304 -0.00002 0.00002 0.00004 0.00006 1.91310 A5 1.90597 -0.00001 -0.00011 -0.00006 -0.00017 1.90580 A6 1.97282 0.00005 0.00011 0.00002 0.00013 1.97295 A7 1.89100 0.00003 0.00008 0.00004 0.00012 1.89112 A8 1.94888 0.00000 -0.00003 0.00006 0.00004 1.94892 A9 1.82849 -0.00005 -0.00008 -0.00012 -0.00020 1.82829 A10 1.87990 -0.00001 -0.00003 -0.00006 -0.00008 1.87982 A11 1.90759 0.00000 0.00005 0.00006 0.00011 1.90769 A12 1.88908 0.00002 0.00005 -0.00009 -0.00004 1.88904 A13 1.89591 0.00001 0.00006 0.00001 0.00007 1.89598 A14 1.95151 -0.00002 -0.00003 0.00004 0.00001 1.95152 A15 1.93860 0.00000 -0.00010 0.00003 -0.00006 1.93854 A16 1.93654 0.00000 0.00004 0.00002 0.00006 1.93660 A17 1.88178 0.00000 0.00009 0.00002 0.00011 1.88189 A18 1.91597 0.00000 -0.00007 0.00002 -0.00005 1.91592 A19 1.91108 -0.00001 -0.00005 -0.00003 -0.00007 1.91101 A20 1.96706 0.00001 0.00003 -0.00002 0.00002 1.96707 A21 1.84749 0.00000 -0.00005 -0.00002 -0.00007 1.84742 A22 2.13241 0.00001 0.00002 0.00001 0.00003 2.13244 A23 2.09279 0.00000 0.00004 0.00006 0.00010 2.09289 A24 2.05741 -0.00001 -0.00006 -0.00007 -0.00013 2.05729 A25 2.00720 0.00003 0.00000 0.00005 0.00004 2.00724 A26 2.07414 0.00005 0.00027 0.00015 0.00043 2.07456 A27 1.88181 -0.00001 0.00010 0.00000 0.00010 1.88191 A28 1.89917 0.00003 0.00003 0.00007 0.00009 1.89926 A29 2.09871 0.00004 0.00015 0.00022 0.00037 2.09908 A30 2.08383 0.00000 -0.00005 -0.00012 -0.00018 2.08365 A31 2.09914 -0.00003 -0.00006 -0.00007 -0.00013 2.09902 A32 2.17105 0.00002 0.00022 0.00015 0.00038 2.17143 A33 1.84447 -0.00001 -0.00014 -0.00013 -0.00027 1.84420 A34 1.95203 0.00001 0.00000 -0.00002 -0.00003 1.95201 A35 1.91990 0.00003 0.00008 0.00023 0.00031 1.92021 A36 1.91890 -0.00001 0.00002 -0.00004 -0.00003 1.91888 A37 1.90730 0.00000 0.00002 -0.00004 -0.00002 1.90728 A38 1.91960 -0.00001 0.00002 -0.00001 0.00002 1.91962 A39 1.88398 0.00000 -0.00005 -0.00008 -0.00014 1.88384 A40 1.96975 -0.00005 -0.00006 0.00000 -0.00006 1.96968 A41 1.94751 0.00007 0.00002 0.00006 0.00008 1.94759 A42 1.84316 0.00001 0.00002 0.00001 0.00004 1.84320 A43 1.88300 -0.00003 0.00000 0.00001 0.00001 1.88301 A44 1.93076 0.00000 0.00007 0.00000 0.00007 1.93083 A45 1.90975 -0.00002 0.00003 -0.00005 -0.00001 1.90974 A46 1.93514 0.00001 -0.00005 0.00003 -0.00002 1.93512 A47 1.92744 0.00003 0.00018 0.00000 0.00018 1.92762 A48 1.88971 0.00002 0.00000 0.00007 0.00007 1.88979 A49 1.93208 -0.00002 -0.00014 -0.00006 -0.00020 1.93188 A50 1.86921 -0.00003 -0.00002 0.00000 -0.00002 1.86919 A51 1.89823 -0.00002 -0.00004 0.00004 0.00000 1.89823 A52 1.89912 0.00000 -0.00003 -0.00005 -0.00007 1.89905 A53 2.01041 0.00002 0.00009 0.00001 0.00010 2.01051 A54 1.89971 0.00001 -0.00001 -0.00004 -0.00005 1.89966 A55 1.92013 0.00001 0.00010 0.00014 0.00023 1.92036 A56 1.83298 -0.00001 -0.00011 -0.00010 -0.00022 1.83277 A57 1.96086 0.00004 0.00002 -0.00006 -0.00004 1.96082 A58 1.86730 0.00000 0.00006 0.00018 0.00023 1.86753 A59 1.95740 0.00000 -0.00007 -0.00008 -0.00015 1.95725 A60 1.83486 -0.00001 -0.00003 0.00005 0.00003 1.83488 A61 1.92119 -0.00005 0.00001 -0.00012 -0.00011 1.92108 A62 1.91716 0.00002 0.00002 0.00005 0.00006 1.91722 A63 1.86793 0.00003 0.00011 0.00010 0.00020 1.86814 A64 2.01981 -0.00003 0.00006 -0.00015 -0.00009 2.01972 A65 1.88583 0.00000 -0.00006 0.00001 -0.00005 1.88578 A66 1.85926 0.00001 -0.00015 0.00007 -0.00007 1.85919 A67 1.91331 0.00001 -0.00010 0.00000 -0.00011 1.91321 A68 1.91552 -0.00001 0.00013 -0.00001 0.00012 1.91564 A69 2.01239 0.00002 0.00015 -0.00003 0.00012 2.01251 A70 2.01902 -0.00012 0.00022 -0.00032 -0.00010 2.01892 A71 1.90508 0.00000 0.00004 0.00003 0.00007 1.90515 A72 1.86484 0.00000 -0.00001 -0.00003 -0.00004 1.86480 A73 1.93199 -0.00003 -0.00005 -0.00005 -0.00010 1.93189 A74 2.17437 0.00007 0.00003 0.00006 0.00009 2.17446 A75 2.17682 -0.00004 0.00002 -0.00001 0.00001 2.17683 A76 2.04283 0.00002 -0.00001 0.00002 0.00001 2.04284 A77 1.87230 0.00000 -0.00007 0.00001 -0.00006 1.87223 A78 1.97182 -0.00001 0.00000 0.00008 0.00008 1.97190 A79 1.88628 0.00005 0.00016 -0.00008 0.00008 1.88636 A80 1.91709 0.00000 -0.00002 -0.00014 -0.00017 1.91692 A81 1.84354 0.00001 0.00000 0.00001 0.00001 1.84355 A82 1.96611 -0.00005 -0.00007 0.00012 0.00006 1.96617 A83 1.94961 -0.00002 0.00004 -0.00003 0.00001 1.94962 A84 1.94129 0.00002 -0.00001 -0.00009 -0.00010 1.94119 A85 1.87506 0.00006 0.00004 0.00003 0.00007 1.87512 A86 1.90063 0.00001 -0.00005 0.00010 0.00005 1.90069 A87 1.93307 0.00001 0.00010 0.00010 0.00020 1.93328 A88 1.86235 -0.00009 -0.00012 -0.00012 -0.00024 1.86210 A89 1.96472 -0.00003 -0.00004 -0.00007 -0.00011 1.96461 A90 1.88846 0.00001 -0.00002 0.00002 -0.00001 1.88845 A91 1.91163 0.00003 0.00004 0.00011 0.00014 1.91178 A92 1.89049 0.00001 0.00005 -0.00006 -0.00001 1.89048 A93 1.85450 0.00000 0.00001 0.00007 0.00007 1.85457 A94 1.95500 -0.00002 -0.00003 -0.00006 -0.00009 1.95490 A95 1.95177 -0.00002 0.00001 -0.00004 -0.00003 1.95174 A96 1.83339 0.00002 0.00005 0.00014 0.00019 1.83358 A97 1.98652 0.00000 -0.00003 -0.00004 -0.00007 1.98645 A98 1.87950 -0.00001 0.00000 -0.00001 -0.00001 1.87949 A99 1.93772 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D217 -3.11193 -0.00001 -0.00006 -0.00014 -0.00020 -3.11213 D218 1.06730 0.00000 -0.00002 -0.00021 -0.00023 1.06708 D219 -2.91258 -0.00001 0.00007 0.00000 0.00006 -2.91252 D220 -0.81590 0.00001 0.00009 0.00012 0.00021 -0.81569 D221 1.22103 -0.00001 0.00009 0.00012 0.00021 1.22124 D222 -0.88482 -0.00001 -0.00011 -0.00014 -0.00025 -0.88507 D223 1.17646 0.00001 -0.00004 -0.00013 -0.00017 1.17629 D224 -3.06579 0.00001 -0.00003 -0.00021 -0.00024 -3.06602 D225 1.17283 -0.00001 -0.00012 -0.00013 -0.00025 1.17258 D226 -3.04907 0.00001 -0.00006 -0.00012 -0.00018 -3.04924 D227 -1.00813 0.00000 -0.00005 -0.00019 -0.00024 -1.00837 D228 -3.05504 -0.00002 -0.00015 -0.00014 -0.00029 -3.05533 D229 -0.99375 0.00000 -0.00009 -0.00013 -0.00022 -0.99397 D230 1.04718 -0.00001 -0.00008 -0.00021 -0.00028 1.04690 D231 -0.87993 0.00001 -0.00061 -0.00028 -0.00089 -0.88082 D232 1.28777 0.00001 -0.00059 -0.00033 -0.00092 1.28685 D233 -2.91864 0.00001 -0.00060 -0.00028 -0.00088 -2.91953 D234 -1.16561 -0.00002 -0.00015 -0.00003 -0.00018 -1.16579 D235 0.91059 0.00001 -0.00010 0.00000 -0.00010 0.91049 D236 3.02978 0.00001 -0.00007 0.00000 -0.00008 3.02970 D237 3.05465 -0.00003 -0.00027 0.00000 -0.00027 3.05438 D238 -1.15233 0.00000 -0.00022 0.00003 -0.00019 -1.15252 D239 0.96686 0.00001 -0.00019 0.00003 -0.00017 0.96669 D240 1.02810 -0.00001 -0.00019 0.00009 -0.00010 1.02800 D241 3.10430 0.00002 -0.00013 0.00012 -0.00002 3.10429 D242 -1.05969 0.00002 -0.00011 0.00011 0.00000 -1.05969 D243 1.36543 0.00000 0.00017 0.00002 0.00019 1.36562 D244 -0.80315 0.00000 0.00022 -0.00007 0.00015 -0.80300 D245 -2.85284 0.00000 0.00027 -0.00005 0.00022 -2.85262 D246 3.10838 0.00001 0.00009 0.00008 0.00017 3.10855 D247 0.01929 -0.00001 0.00008 -0.00009 -0.00001 0.01928 D248 -1.05424 0.00000 0.00001 0.00001 0.00002 -1.05422 D249 1.05572 0.00000 0.00001 0.00002 0.00003 1.05575 D250 3.14069 0.00000 0.00001 0.00001 0.00002 3.14071 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.004755 0.001800 NO RMS Displacement 0.000863 0.001200 YES Predicted change in Energy=-7.674370D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:48:50 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.520790 0.475578 1.908410 2 6 0 -4.750948 -0.514974 -0.232287 3 6 0 -6.086466 0.197645 -0.400557 4 6 0 -6.811577 0.168410 0.967547 5 6 0 -5.851779 0.453336 2.091937 6 1 0 -6.696894 -0.344578 -1.132150 7 1 0 -7.594833 0.939275 0.949720 8 1 0 -6.263720 0.610753 3.082413 9 1 0 -4.917716 -1.515498 0.175132 10 8 0 -3.934581 0.222534 0.696617 11 8 0 -4.000528 -0.556196 -1.410819 12 8 0 -5.827661 1.538117 -0.837720 13 1 0 -6.681516 1.961221 -1.019684 14 8 0 -7.491355 -1.073331 1.126257 15 1 0 -6.951487 -1.656818 1.682376 16 6 0 -3.469047 0.605382 2.986073 17 8 0 -3.667907 1.423719 4.029458 18 8 0 -2.473248 -0.080217 2.929689 19 6 0 -4.560934 2.552064 4.019419 20 1 0 -4.052603 3.335080 4.583951 21 1 0 -4.766667 2.898515 3.004070 22 1 0 -5.496459 2.293497 4.522808 23 6 0 -2.563320 -1.534033 -3.089436 24 6 0 -0.929019 -0.748043 -1.496742 25 6 0 -1.397343 -1.649386 -0.332431 26 6 0 -2.552239 -2.542817 -0.830206 27 6 0 -3.448805 -1.824701 -1.845264 28 1 0 -2.608676 -2.406299 -3.745926 29 1 0 -1.765664 -1.015297 0.477830 30 1 0 -2.096439 -3.377793 -1.388670 31 1 0 -4.281361 -2.476994 -2.130625 32 1 0 -1.471071 0.198857 -1.463380 33 8 0 -1.189833 -1.371845 -2.763553 34 8 0 0.440897 -0.532083 -1.422319 35 8 0 -0.385504 -2.447697 0.257197 36 1 0 0.166943 -2.831280 -0.443851 37 8 0 -3.333979 -3.047999 0.236572 38 1 0 -2.713196 -3.380801 0.908165 39 6 0 -3.078855 -0.321827 -3.879238 40 8 0 -3.927246 -0.705664 -4.827848 41 8 0 -2.755902 0.833962 -3.662348 42 6 0 1.323571 1.683649 -0.997381 43 6 0 3.234194 0.175659 -0.653502 44 6 0 3.459407 0.315902 -2.158698 45 6 0 2.136546 0.292855 -2.961825 46 6 0 0.925704 0.666831 -2.083089 47 1 0 1.646775 2.599471 -1.510945 48 1 0 4.080506 -0.525973 -2.492490 49 1 0 2.250828 1.074068 -3.720696 50 1 0 0.128576 1.079123 -2.705252 51 1 0 2.808587 -0.799743 -0.396972 52 8 0 2.357839 1.215593 -0.155387 53 8 0 4.466006 0.357024 -0.028383 54 8 0 4.069327 1.568830 -2.432962 55 1 0 4.834953 1.646075 -1.838634 56 8 0 1.908683 -0.916025 -3.647890 57 1 0 1.394169 -1.490148 -3.056800 58 6 0 0.055186 2.071067 -0.218408 59 8 0 -0.211314 1.716566 1.022952 60 8 0 -0.791857 2.718413 -0.833018 61 6 0 0.558577 0.820404 1.887937 62 1 0 1.494221 1.289035 2.188013 63 1 0 -0.105546 0.665466 2.736568 64 1 0 0.735650 -0.125675 1.377325 65 6 0 5.829806 -1.141538 1.291320 66 6 0 7.350746 0.582292 1.887987 67 6 0 6.241682 1.646510 1.965562 68 6 0 4.882686 0.980872 2.272815 69 6 0 4.633479 -0.185251 1.299824 70 1 0 5.906621 -1.596513 2.291995 71 1 0 6.175856 2.134529 0.987830 72 1 0 4.919663 0.575243 3.290513 73 1 0 3.728002 -0.728911 1.586207 74 1 0 8.275456 1.020073 1.498543 75 8 0 7.038256 -0.459814 0.979597 76 8 0 7.529347 0.104662 3.207921 77 1 0 8.351831 -0.409543 3.241140 78 8 0 6.586852 2.653655 2.889449 79 1 0 6.845244 2.199199 3.709633 80 8 0 3.809564 1.901719 2.259054 81 1 0 3.586484 2.073128 1.325930 82 6 0 5.623545 -2.286461 0.299588 83 8 0 6.774580 -2.844550 -0.074726 84 8 0 4.523961 -2.669458 -0.053056 85 6 0 6.664985 -3.962787 -0.978887 86 1 0 6.087931 -4.768612 -0.518806 87 1 0 6.177779 -3.653279 -1.906640 88 1 0 7.689524 -4.280083 -1.169268 89 6 0 -4.492913 0.331434 -5.663631 90 1 0 -3.694201 0.900055 -6.143790 91 1 0 -5.095331 -0.193426 -6.403034 92 1 0 -5.115861 0.999568 -5.063696 93 19 0 -3.274398 2.316413 -1.458251 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0859499 0.0296258 0.0263732 Leave Link 202 at Thu Oct 23 06:48:50 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9047.9231588296 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:48:50 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 758 771 785 791 794 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:48:53 2014, MaxMem= 1048576000 cpu: 23.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:48:53 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= 0.000054 0.000089 -0.000058 Rot= 1.000000 0.000020 0.000005 0.000007 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 06:48:55 2014, MaxMem= 1048576000 cpu: 17.5 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07369759414 DIIS: error= 5.15D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07369759414 IErMin= 1 ErrMin= 5.15D-05 ErrMax= 5.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-06 BMatP= 4.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.879 Goal= None Shift= 0.000 RMSDP=4.46D-06 MaxDP=4.09D-04 OVMax= 5.15D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.46D-06 CP: 1.00D+00 E= -3496.07370591405 Delta-E= -0.000008319910 Rises=F Damp=F DIIS: error= 6.13D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07370591405 IErMin= 2 ErrMin= 6.13D-06 ErrMax= 6.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 4.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.554D-01 0.106D+01 Coeff: -0.554D-01 0.106D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=9.26D-07 MaxDP=7.42D-05 DE=-8.32D-06 OVMax= 1.28D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 8.79D-07 CP: 1.00D+00 1.07D+00 E= -3496.07370588047 Delta-E= 0.000000033579 Rises=F Damp=F DIIS: error= 9.95D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07370591405 IErMin= 2 ErrMin= 6.13D-06 ErrMax= 9.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-07 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-01 0.663D+00 0.387D+00 Coeff: -0.495D-01 0.663D+00 0.387D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=5.39D-07 MaxDP=6.59D-05 DE= 3.36D-08 OVMax= 9.98D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.68D-07 CP: 1.00D+00 1.08D+00 4.75D-01 E= -3496.07370604371 Delta-E= -0.000000163242 Rises=F Damp=F DIIS: error= 2.37D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07370604371 IErMin= 4 ErrMin= 2.37D-06 ErrMax= 2.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-01 0.196D+00 0.211D+00 0.609D+00 Coeff: -0.168D-01 0.196D+00 0.211D+00 0.609D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.30D-07 MaxDP=1.73D-05 DE=-1.63D-07 OVMax= 2.47D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.00D-07 CP: 1.00D+00 1.09D+00 5.06D-01 7.20D-01 E= -3496.07370605153 Delta-E= -0.000000007818 Rises=F Damp=F DIIS: error= 7.96D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07370605153 IErMin= 5 ErrMin= 7.96D-07 ErrMax= 7.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-09 BMatP= 1.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.611D-02 0.664D-01 0.979D-01 0.369D+00 0.473D+00 Coeff: -0.611D-02 0.664D-01 0.979D-01 0.369D+00 0.473D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=5.16D-08 MaxDP=4.29D-06 DE=-7.82D-09 OVMax= 6.17D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.96D-08 CP: 1.00D+00 1.09D+00 5.23D-01 7.79D-01 6.37D-01 E= -3496.07370605299 Delta-E= -0.000000001455 Rises=F Damp=F DIIS: error= 2.37D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07370605299 IErMin= 6 ErrMin= 2.37D-07 ErrMax= 2.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-11 BMatP= 1.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.596D-03 0.357D-02 0.183D-01 0.935D-01 0.223D+00 0.663D+00 Coeff: -0.596D-03 0.357D-02 0.183D-01 0.935D-01 0.223D+00 0.663D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=2.05D-06 DE=-1.46D-09 OVMax= 2.42D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.03D-08 CP: 1.00D+00 1.09D+00 5.27D-01 7.95D-01 6.94D-01 CP: 7.83D-01 E= -3496.07370605345 Delta-E= -0.000000000466 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07370605345 IErMin= 7 ErrMin= 1.16D-07 ErrMax= 1.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-11 BMatP= 9.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.339D-03-0.590D-02-0.514D-03 0.126D-01 0.780D-01 0.394D+00 Coeff-Com: 0.522D+00 Coeff: 0.339D-03-0.590D-02-0.514D-03 0.126D-01 0.780D-01 0.394D+00 Coeff: 0.522D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=6.51D-09 MaxDP=8.30D-07 DE=-4.66D-10 OVMax= 1.69D-06 SCF Done: E(RB3LYP) = -3496.07370605 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0075 KE= 3.470116854227D+03 PE=-2.626784493324D+04 EE= 1.025373121413D+04 Leave Link 502 at Thu Oct 23 06:51:59 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 Thu Oct 23 06:52:00 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 Thu Oct 23 06:52:00 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 Thu Oct 23 06:53:21 2014, MaxMem= 1048576000 cpu: 645.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.51389948D+00 1.94165398D-01-1.53105236D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028396 0.000012363 0.000042142 2 6 0.000072809 -0.000000955 -0.000051727 3 6 0.000012549 0.000034474 -0.000051558 4 6 -0.000033084 -0.000055947 0.000012645 5 6 0.000010216 -0.000003571 -0.000011710 6 1 -0.000011759 -0.000001639 0.000006331 7 1 0.000004380 0.000001754 -0.000009162 8 1 -0.000002919 0.000008062 0.000007579 9 1 -0.000007353 -0.000030460 0.000004710 10 8 0.000012074 0.000007068 -0.000025659 11 8 -0.000020307 -0.000039054 0.000035943 12 8 -0.000013482 -0.000004950 0.000013351 13 1 0.000010931 -0.000024120 0.000003499 14 8 0.000030634 0.000026906 0.000024128 15 1 -0.000009700 -0.000002551 -0.000014701 16 6 -0.000020413 0.000000871 -0.000007315 17 8 0.000051220 0.000051229 -0.000004602 18 8 -0.000008972 0.000007494 0.000023528 19 6 0.000004849 -0.000076915 0.000015758 20 1 -0.000003950 -0.000004781 0.000003420 21 1 0.000004205 0.000012769 -0.000011039 22 1 -0.000013531 0.000003148 -0.000017610 23 6 -0.000017018 0.000072212 -0.000004485 24 6 -0.000015926 -0.000001663 -0.000012381 25 6 -0.000035406 0.000037048 -0.000008936 26 6 0.000007339 -0.000035481 0.000042154 27 6 -0.000007458 0.000005860 -0.000011626 28 1 0.000029058 -0.000000871 -0.000000960 29 1 0.000005217 -0.000025966 0.000013046 30 1 0.000004790 -0.000005490 0.000006566 31 1 -0.000004609 0.000003526 0.000017932 32 1 -0.000013080 0.000013256 -0.000011494 33 8 0.000036205 -0.000027425 0.000001899 34 8 -0.000012790 0.000015746 0.000012247 35 8 0.000028380 -0.000015762 0.000005322 36 1 -0.000019528 -0.000003774 0.000002002 37 8 -0.000002002 0.000056800 0.000001056 38 1 -0.000019416 -0.000007500 -0.000021004 39 6 0.000003335 -0.000005017 0.000030442 40 8 0.000001156 0.000014608 -0.000000045 41 8 -0.000002989 -0.000001375 -0.000038247 42 6 0.000029807 -0.000057754 0.000093361 43 6 -0.000060532 0.000019936 -0.000013427 44 6 0.000015642 0.000006122 0.000023064 45 6 0.000008728 -0.000011373 0.000000082 46 6 0.000001758 -0.000008240 -0.000049108 47 1 0.000001176 0.000010169 0.000006616 48 1 -0.000001882 0.000006169 -0.000018829 49 1 -0.000002330 -0.000007834 -0.000011499 50 1 -0.000017487 0.000012320 0.000010663 51 1 0.000009509 -0.000001715 -0.000001776 52 8 0.000022432 -0.000000011 -0.000030567 53 8 -0.000002778 0.000015684 0.000070953 54 8 0.000011802 -0.000010946 -0.000000504 55 1 -0.000021655 0.000000142 0.000001024 56 8 -0.000008814 -0.000000928 0.000008237 57 1 0.000015995 0.000008046 -0.000008005 58 6 -0.000037633 0.000084711 -0.000061144 59 8 0.000064286 -0.000005670 0.000046501 60 8 -0.000004377 -0.000066277 0.000016286 61 6 0.000018656 -0.000001681 -0.000061129 62 1 0.000013702 0.000027064 0.000007848 63 1 -0.000028600 -0.000016773 -0.000009125 64 1 -0.000023679 -0.000016172 0.000002207 65 6 -0.000023931 0.000001321 0.000004601 66 6 -0.000010558 0.000025608 0.000063141 67 6 0.000014575 0.000000379 -0.000003611 68 6 0.000008776 -0.000008057 0.000004303 69 6 0.000001866 0.000005549 -0.000067982 70 1 0.000007653 -0.000002485 0.000003609 71 1 0.000013377 0.000008691 -0.000002707 72 1 0.000002223 0.000006909 0.000007546 73 1 -0.000014135 0.000009547 0.000010632 74 1 0.000008101 -0.000010182 -0.000014122 75 8 0.000015232 -0.000004670 -0.000012152 76 8 0.000010215 -0.000006842 -0.000043805 77 1 -0.000011398 0.000003140 0.000001399 78 8 -0.000039433 -0.000006835 0.000013781 79 1 0.000013441 0.000006432 -0.000014926 80 8 -0.000032728 0.000007318 -0.000002940 81 1 -0.000005254 0.000004661 -0.000002668 82 6 0.000016910 -0.000003120 0.000048476 83 8 -0.000003594 0.000000081 -0.000009475 84 8 0.000001793 -0.000015393 -0.000024892 85 6 -0.000002031 -0.000012091 -0.000008890 86 1 0.000001791 0.000002964 0.000001711 87 1 0.000003032 0.000003550 0.000001326 88 1 0.000002247 0.000004980 0.000002684 89 6 0.000000970 0.000006395 -0.000004070 90 1 0.000000052 -0.000003902 -0.000003928 91 1 -0.000000147 -0.000002751 -0.000001221 92 1 -0.000000028 -0.000006024 0.000000701 93 19 0.000011999 -0.000010091 0.000020312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093361 RMS 0.000023212 Leave Link 716 at Thu Oct 23 06:53:21 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135156 RMS 0.000021307 Search for a local minimum. Step number 44 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21307D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 DE= -1.14D-06 DEPred=-7.67D-07 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-02 DXNew= 5.8013D-01 4.3802D-02 Trust test= 1.49D+00 RLast= 1.46D-02 DXMaxT set to 3.45D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 0 ITU= -1 -1 1 1 1 0 1 0 -1 1 0 -1 0 -1 1 1 0 -1 0 0 ITU= 0 -1 1 0 Eigenvalues --- 0.00184 0.00212 0.00317 0.00354 0.00421 Eigenvalues --- 0.00492 0.00507 0.00540 0.00649 0.00669 Eigenvalues --- 0.00765 0.00809 0.00872 0.01017 0.01094 Eigenvalues --- 0.01179 0.01324 0.01348 0.01479 0.01500 Eigenvalues --- 0.01503 0.01504 0.01528 0.01566 0.01627 Eigenvalues --- 0.01675 0.01682 0.01713 0.01727 0.01788 Eigenvalues --- 0.01879 0.01972 0.02152 0.02233 0.02261 Eigenvalues --- 0.02281 0.02413 0.02569 0.02627 0.02829 Eigenvalues --- 0.03167 0.03270 0.03302 0.03345 0.03512 Eigenvalues --- 0.03789 0.04103 0.04223 0.04262 0.04290 Eigenvalues --- 0.04341 0.04467 0.04534 0.04590 0.04620 Eigenvalues --- 0.04670 0.04715 0.04788 0.04904 0.04909 Eigenvalues --- 0.05004 0.05134 0.05152 0.05210 0.05290 Eigenvalues --- 0.05323 0.05422 0.05479 0.05657 0.05708 Eigenvalues --- 0.05791 0.05846 0.05956 0.06068 0.06117 Eigenvalues --- 0.06294 0.06389 0.06500 0.06566 0.06687 Eigenvalues --- 0.06814 0.06967 0.07008 0.07027 0.07129 Eigenvalues --- 0.07169 0.07316 0.07343 0.07422 0.07641 Eigenvalues --- 0.07713 0.07831 0.08022 0.08298 0.08702 Eigenvalues --- 0.08885 0.09214 0.09710 0.09936 0.10196 Eigenvalues --- 0.10300 0.10325 0.10374 0.10433 0.10595 Eigenvalues --- 0.10782 0.10786 0.10818 0.11078 0.11324 Eigenvalues --- 0.11454 0.11785 0.12132 0.12351 0.13257 Eigenvalues --- 0.14689 0.14878 0.15576 0.15653 0.15748 Eigenvalues --- 0.15907 0.15954 0.15986 0.15993 0.15997 Eigenvalues --- 0.16000 0.16001 0.16006 0.16011 0.16016 Eigenvalues --- 0.16025 0.16039 0.16053 0.16071 0.16072 Eigenvalues --- 0.16101 0.16184 0.16249 0.16358 0.16617 Eigenvalues --- 0.16803 0.17048 0.17475 0.18143 0.18375 Eigenvalues --- 0.18446 0.18845 0.19408 0.19463 0.19624 Eigenvalues --- 0.19946 0.20182 0.20270 0.20584 0.20960 Eigenvalues --- 0.21479 0.21871 0.22842 0.22947 0.23645 Eigenvalues --- 0.24134 0.24267 0.24652 0.24959 0.24987 Eigenvalues --- 0.25025 0.25058 0.25114 0.25167 0.25322 Eigenvalues --- 0.25373 0.25422 0.25831 0.26153 0.26170 Eigenvalues --- 0.26347 0.26631 0.26722 0.26807 0.27146 Eigenvalues --- 0.27447 0.27878 0.28263 0.28888 0.29033 Eigenvalues --- 0.29738 0.30151 0.30810 0.31228 0.31318 Eigenvalues --- 0.31459 0.31550 0.31615 0.31629 0.31670 Eigenvalues --- 0.31701 0.31770 0.31856 0.31870 0.31912 Eigenvalues --- 0.31923 0.31992 0.32011 0.32069 0.32121 Eigenvalues --- 0.32191 0.32607 0.33677 0.33840 0.34019 Eigenvalues --- 0.34040 0.34160 0.34173 0.34178 0.34225 Eigenvalues --- 0.34229 0.34247 0.34441 0.34460 0.34566 Eigenvalues --- 0.36625 0.37266 0.37966 0.39674 0.39893 Eigenvalues --- 0.40380 0.40579 0.41056 0.41238 0.41746 Eigenvalues --- 0.42074 0.42375 0.42910 0.43097 0.43305 Eigenvalues --- 0.43386 0.43536 0.43653 0.43929 0.44536 Eigenvalues --- 0.45156 0.45507 0.45594 0.45745 0.46017 Eigenvalues --- 0.46189 0.46213 0.46823 0.47267 0.48682 Eigenvalues --- 0.51322 0.52550 0.53332 0.54232 0.55771 Eigenvalues --- 0.56687 0.57663 0.57708 0.57786 0.57819 Eigenvalues --- 0.58022 0.58143 0.58189 0.59160 0.59565 Eigenvalues --- 0.70791 0.79182 0.94678 0.96357 0.96963 Eigenvalues --- 1.01735 2.27311 3.51846 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-3.61145950D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.99D-06 SmlDif= 1.00D-05 RMS Error= 0.5147276615D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.57408 -0.35456 -0.26810 -0.10449 0.15307 Iteration 1 RMS(Cart)= 0.00103426 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000338 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 ITry= 1 IFail=0 DXMaxC= 6.51D-03 DCOld= 1.00D+10 DXMaxT= 3.45D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53935 -0.00001 -0.00003 -0.00003 -0.00006 2.53929 R2 2.58838 0.00003 0.00006 0.00010 0.00016 2.58854 R3 2.85616 0.00002 -0.00001 0.00001 0.00000 2.85615 R4 2.87819 0.00000 0.00005 0.00001 0.00005 2.87824 R5 2.06564 0.00003 0.00000 0.00003 0.00002 2.06567 R6 2.72097 0.00002 0.00004 0.00007 0.00011 2.72107 R7 2.64141 -0.00007 -0.00001 0.00000 -0.00001 2.64139 R8 2.92654 0.00002 0.00004 0.00006 0.00009 2.92664 R9 2.07169 0.00000 -0.00002 0.00002 0.00000 2.07170 R10 2.70895 -0.00003 -0.00004 -0.00006 -0.00010 2.70884 R11 2.84506 0.00001 0.00006 0.00000 0.00006 2.84512 R12 2.07702 0.00000 -0.00001 0.00002 0.00001 2.07702 R13 2.69192 -0.00003 -0.00007 -0.00006 -0.00012 2.69180 R14 2.04887 0.00001 -0.00002 0.00002 0.00000 2.04887 R15 2.73994 -0.00007 -0.00005 -0.00005 -0.00010 2.73984 R16 1.83332 -0.00002 0.00001 -0.00002 -0.00001 1.83332 R17 1.83331 -0.00001 0.00001 -0.00002 -0.00001 1.83330 R18 2.53384 -0.00002 -0.00010 -0.00001 -0.00011 2.53372 R19 2.28715 -0.00001 -0.00001 0.00001 0.00001 2.28715 R20 2.71934 -0.00004 -0.00003 -0.00008 -0.00011 2.71923 R21 2.06163 0.00000 -0.00003 -0.00001 -0.00004 2.06159 R22 2.06429 0.00001 0.00001 0.00004 0.00005 2.06435 R23 2.06618 0.00000 0.00000 0.00001 0.00000 2.06618 R24 2.93762 0.00003 -0.00004 0.00005 0.00000 2.93762 R25 2.06481 0.00000 -0.00003 0.00001 -0.00001 2.06479 R26 2.68512 0.00000 0.00004 -0.00002 0.00002 2.68514 R27 2.90244 0.00001 0.00002 -0.00001 0.00002 2.90246 R28 2.91984 0.00002 -0.00002 0.00006 0.00004 2.91988 R29 2.06279 0.00002 -0.00003 0.00004 0.00001 2.06280 R30 2.71356 -0.00001 0.00010 -0.00005 0.00006 2.71361 R31 2.62451 -0.00002 0.00002 0.00002 0.00004 2.62454 R32 2.91520 -0.00004 -0.00002 0.00001 -0.00002 2.91518 R33 2.06513 -0.00001 -0.00004 0.00001 -0.00003 2.06510 R34 2.67833 0.00002 0.00004 0.00000 0.00005 2.67838 R35 2.89681 -0.00002 0.00004 0.00006 0.00010 2.89692 R36 2.08455 0.00000 0.00000 0.00002 0.00002 2.08457 R37 2.67537 -0.00002 -0.00002 -0.00001 -0.00004 2.67534 R38 2.07015 0.00000 -0.00003 0.00001 -0.00001 2.07014 R39 2.74437 -0.00003 -0.00007 0.00003 -0.00004 2.74432 R40 1.83586 -0.00001 0.00002 0.00000 0.00001 1.83587 R41 1.83913 -0.00002 0.00000 -0.00002 -0.00002 1.83911 R42 2.51196 0.00000 -0.00004 0.00004 0.00000 2.51195 R43 2.30453 -0.00001 -0.00003 0.00000 -0.00004 2.30449 R44 2.73461 0.00000 0.00001 -0.00001 -0.00001 2.73460 R45 2.90980 0.00000 0.00007 0.00001 0.00008 2.90987 R46 2.07607 0.00001 0.00004 0.00001 0.00004 2.07611 R47 2.67097 -0.00007 -0.00009 -0.00004 -0.00013 2.67083 R48 2.90655 -0.00003 -0.00001 -0.00002 -0.00003 2.90652 R49 2.88826 0.00001 0.00001 -0.00004 -0.00003 2.88823 R50 2.06868 0.00000 -0.00005 0.00003 -0.00002 2.06866 R51 2.73689 -0.00007 0.00004 -0.00006 -0.00001 2.73688 R52 2.63278 -0.00001 0.00003 0.00002 0.00004 2.63282 R53 2.92481 0.00001 0.00000 0.00001 0.00001 2.92482 R54 2.07520 0.00000 -0.00005 0.00003 -0.00002 2.07518 R55 2.68385 -0.00002 0.00000 -0.00004 -0.00003 2.68381 R56 2.91421 0.00002 0.00005 0.00020 0.00025 2.91446 R57 2.06943 0.00000 -0.00003 0.00002 -0.00001 2.06942 R58 2.66176 -0.00001 0.00000 -0.00002 -0.00002 2.66175 R59 2.06360 0.00001 -0.00006 0.00003 -0.00002 2.06358 R60 2.72949 -0.00005 0.00000 -0.00010 -0.00010 2.72939 R61 1.83739 -0.00002 0.00001 -0.00002 -0.00001 1.83738 R62 1.83579 -0.00002 0.00000 -0.00003 -0.00002 1.83576 R63 2.49105 -0.00002 -0.00018 0.00000 -0.00019 2.49086 R64 2.32543 -0.00004 -0.00003 0.00000 -0.00003 2.32539 R65 6.73006 -0.00001 0.00091 0.00070 0.00161 6.73167 R66 2.76704 -0.00004 0.00004 -0.00008 -0.00004 2.76700 R67 4.89710 -0.00001 -0.00022 -0.00040 -0.00063 4.89647 R68 2.05719 0.00003 -0.00003 0.00002 -0.00001 2.05718 R69 2.05732 0.00001 -0.00002 0.00002 0.00000 2.05733 R70 2.05897 0.00001 0.00005 0.00002 0.00006 2.05904 R71 2.89428 0.00002 0.00000 -0.00001 0.00000 2.89427 R72 2.08235 0.00000 -0.00001 0.00002 0.00001 2.08236 R73 2.68731 0.00002 -0.00005 -0.00001 -0.00005 2.68726 R74 2.88883 0.00001 -0.00001 -0.00001 -0.00002 2.88881 R75 2.90834 0.00001 -0.00011 0.00004 -0.00007 2.90826 R76 2.06872 0.00001 -0.00002 0.00002 0.00001 2.06872 R77 2.67835 0.00001 0.00007 0.00004 0.00011 2.67846 R78 2.67398 -0.00004 -0.00002 -0.00005 -0.00007 2.67391 R79 2.91799 0.00000 0.00001 0.00001 0.00001 2.91800 R80 2.06876 0.00001 -0.00003 0.00002 -0.00001 2.06875 R81 2.66381 -0.00001 0.00000 0.00000 0.00000 2.66381 R82 2.90837 0.00000 0.00006 0.00002 0.00007 2.90845 R83 2.07148 0.00000 -0.00003 0.00002 -0.00001 2.07147 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0.00004 -0.00026 0.00001 -0.00025 2.14821 D181 -2.03829 0.00005 -0.00025 0.00000 -0.00025 -2.03854 D182 0.05852 0.00001 -0.00043 -0.00008 -0.00051 0.05801 D183 -0.08570 -0.00001 -0.00198 -0.00170 -0.00368 -0.08939 D184 3.00234 -0.00005 -0.00158 -0.00156 -0.00314 2.99920 D185 2.54096 0.00000 -0.00134 -0.00129 -0.00263 2.53834 D186 1.23147 0.00002 0.00238 0.00078 0.00316 1.23463 D187 -2.96434 0.00002 0.00242 0.00080 0.00322 -2.96112 D188 -0.91962 -0.00001 0.00232 0.00062 0.00294 -0.91668 D189 -3.07933 -0.00002 0.00008 -0.00004 0.00004 -3.07929 D190 1.13027 0.00000 0.00022 -0.00002 0.00020 1.13046 D191 -0.99359 0.00001 0.00024 0.00003 0.00027 -0.99332 D192 1.10001 -0.00002 0.00009 -0.00004 0.00005 1.10006 D193 -0.97357 0.00000 0.00022 -0.00002 0.00020 -0.97337 D194 -3.09743 0.00001 0.00025 0.00003 0.00027 -3.09716 D195 -1.03780 -0.00002 0.00005 -0.00002 0.00002 -1.03778 D196 -3.11139 0.00000 0.00018 0.00000 0.00018 -3.11121 D197 1.04794 0.00001 0.00020 0.00004 0.00025 1.04819 D198 1.03389 -0.00001 -0.00008 0.00004 -0.00003 1.03386 D199 -1.05090 0.00000 -0.00001 0.00006 0.00005 -1.05085 D200 -3.09055 0.00003 0.00002 0.00005 0.00007 -3.09048 D201 2.75876 -0.00001 -0.00023 0.00023 0.00000 2.75877 D202 -0.43426 0.00000 -0.00011 0.00017 0.00006 -0.43420 D203 -1.47153 0.00000 -0.00030 0.00023 -0.00006 -1.47159 D204 1.61863 0.00001 -0.00018 0.00017 -0.00001 1.61863 D205 0.60013 -0.00001 -0.00029 0.00024 -0.00005 0.60008 D206 -2.59289 0.00000 -0.00017 0.00018 0.00001 -2.59289 D207 2.96679 0.00000 0.00015 -0.00014 0.00000 2.96680 D208 0.90242 -0.00001 0.00013 -0.00019 -0.00006 0.90236 D209 -1.12005 -0.00001 0.00014 -0.00017 -0.00002 -1.12007 D210 0.93390 0.00000 0.00019 -0.00004 0.00015 0.93405 D211 -1.13047 -0.00001 0.00018 -0.00009 0.00009 -1.13039 D212 3.13025 -0.00001 0.00019 -0.00007 0.00012 3.13037 D213 -1.21256 0.00001 0.00018 -0.00002 0.00016 -1.21240 D214 3.00625 0.00001 0.00016 -0.00006 0.00010 3.00635 D215 0.98379 0.00000 0.00017 -0.00004 0.00013 0.98392 D216 -1.01867 0.00000 -0.00013 -0.00001 -0.00014 -1.01881 D217 -3.11213 -0.00001 -0.00015 0.00000 -0.00015 -3.11228 D218 1.06708 0.00001 -0.00015 0.00006 -0.00009 1.06699 D219 -2.91252 -0.00001 0.00004 -0.00006 -0.00002 -2.91254 D220 -0.81569 0.00001 0.00012 0.00008 0.00020 -0.81549 D221 1.22124 -0.00001 0.00012 -0.00007 0.00004 1.22129 D222 -0.88507 0.00000 -0.00013 0.00004 -0.00009 -0.88516 D223 1.17629 0.00001 -0.00007 0.00008 0.00001 1.17630 D224 -3.06602 0.00001 -0.00008 0.00008 0.00000 -3.06603 D225 1.17258 0.00000 -0.00015 0.00008 -0.00008 1.17250 D226 -3.04924 0.00000 -0.00010 0.00012 0.00002 -3.04922 D227 -1.00837 0.00001 -0.00010 0.00011 0.00001 -1.00836 D228 -3.05533 -0.00001 -0.00016 0.00001 -0.00016 -3.05549 D229 -0.99397 0.00000 -0.00011 0.00005 -0.00006 -0.99403 D230 1.04690 0.00000 -0.00011 0.00004 -0.00007 1.04683 D231 -0.88082 0.00001 -0.00059 0.00018 -0.00041 -0.88123 D232 1.28685 0.00001 -0.00060 0.00018 -0.00042 1.28643 D233 -2.91953 0.00001 -0.00058 0.00016 -0.00041 -2.91994 D234 -1.16579 -0.00001 -0.00021 -0.00003 -0.00024 -1.16603 D235 0.91049 0.00001 -0.00010 -0.00001 -0.00011 0.91039 D236 3.02970 0.00001 -0.00007 0.00001 -0.00006 3.02964 D237 3.05438 -0.00001 -0.00026 -0.00006 -0.00031 3.05407 D238 -1.15252 0.00001 -0.00015 -0.00003 -0.00018 -1.15270 D239 0.96669 0.00001 -0.00012 -0.00002 -0.00014 0.96656 D240 1.02800 -0.00001 -0.00019 -0.00006 -0.00025 1.02775 D241 3.10429 0.00001 -0.00008 -0.00004 -0.00012 3.10417 D242 -1.05969 0.00002 -0.00005 -0.00002 -0.00007 -1.05976 D243 1.36562 0.00000 -0.00002 -0.00003 -0.00005 1.36557 D244 -0.80300 0.00000 -0.00002 -0.00003 -0.00004 -0.80305 D245 -2.85262 0.00000 0.00001 -0.00004 -0.00003 -2.85265 D246 3.10855 0.00001 0.00014 -0.00002 0.00012 3.10867 D247 0.01928 0.00000 0.00002 0.00005 0.00006 0.01935 D248 -1.05422 0.00000 0.00004 0.00000 0.00004 -1.05417 D249 1.05575 0.00000 0.00002 0.00003 0.00005 1.05581 D250 3.14071 0.00000 0.00002 0.00002 0.00004 3.14076 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.006515 0.001800 NO RMS Displacement 0.001033 0.001200 YES Predicted change in Energy=-6.836290D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:53:21 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.520200 0.476586 1.908509 2 6 0 -4.750458 -0.514725 -0.232013 3 6 0 -6.086196 0.197552 -0.400254 4 6 0 -6.811034 0.168357 0.968051 5 6 0 -5.851127 0.453969 2.092216 6 1 0 -6.696669 -0.344913 -1.131633 7 1 0 -7.594551 0.938964 0.950226 8 1 0 -6.263067 0.611537 3.082671 9 1 0 -4.916971 -1.515170 0.175735 10 8 0 -3.934160 0.223365 0.696576 11 8 0 -4.000165 -0.556195 -1.410610 12 8 0 -5.827829 1.537979 -0.837635 13 1 0 -6.681861 1.961124 -1.018655 14 8 0 -7.490346 -1.073506 1.127211 15 1 0 -6.950145 -1.656846 1.683152 16 6 0 -3.468027 0.607021 2.985675 17 8 0 -3.665430 1.427166 4.027841 18 8 0 -2.472424 -0.078877 2.929400 19 6 0 -4.561005 2.553420 4.018258 20 1 0 -4.054961 3.336634 4.584522 21 1 0 -4.766067 2.900913 3.003100 22 1 0 -5.496710 2.292373 4.520032 23 6 0 -2.563147 -1.534031 -3.089436 24 6 0 -0.929068 -0.748253 -1.496437 25 6 0 -1.397167 -1.650117 -0.332410 26 6 0 -2.552364 -2.543126 -0.830220 27 6 0 -3.448714 -1.824671 -1.845313 28 1 0 -2.608307 -2.406375 -3.745821 29 1 0 -1.765076 -1.016479 0.478370 30 1 0 -2.096970 -3.378375 -1.388632 31 1 0 -4.281460 -2.476667 -2.130775 32 1 0 -1.471346 0.198517 -1.462909 33 8 0 -1.189680 -1.371900 -2.763399 34 8 0 0.440804 -0.531861 -1.422110 35 8 0 -0.385262 -2.448832 0.256617 36 1 0 0.165113 -2.834578 -0.444884 37 8 0 -3.334428 -3.047753 0.236556 38 1 0 -2.713893 -3.380796 0.908247 39 6 0 -3.078720 -0.321987 -3.879480 40 8 0 -3.927223 -0.706174 -4.827846 41 8 0 -2.755803 0.833871 -3.663014 42 6 0 1.323286 1.683804 -0.997049 43 6 0 3.234090 0.176051 -0.653703 44 6 0 3.459333 0.316645 -2.158846 45 6 0 2.136391 0.293235 -2.961842 46 6 0 0.925478 0.667063 -2.082909 47 1 0 1.646077 2.599835 -1.510549 48 1 0 4.080706 -0.524917 -2.492880 49 1 0 2.250348 1.074312 -3.720892 50 1 0 0.128284 1.079494 -2.704874 51 1 0 2.808401 -0.799360 -0.397382 52 8 0 2.357909 1.216051 -0.155441 53 8 0 4.465764 0.357444 -0.028271 54 8 0 4.068791 1.569821 -2.432915 55 1 0 4.834163 1.647410 -1.838315 56 8 0 1.908857 -0.915792 -3.647742 57 1 0 1.394534 -1.489977 -3.056568 58 6 0 0.055063 2.070758 -0.217613 59 8 0 -0.209798 1.717024 1.024212 60 8 0 -0.792916 2.717154 -0.831899 61 6 0 0.559646 0.819139 1.887768 62 1 0 1.495497 1.286933 2.188485 63 1 0 -0.104549 0.663149 2.736154 64 1 0 0.736046 -0.126348 1.375757 65 6 0 5.829448 -1.141702 1.291165 66 6 0 7.350328 0.581945 1.888806 67 6 0 6.241344 1.646208 1.966143 68 6 0 4.882224 0.980589 2.272924 69 6 0 4.633145 -0.185389 1.299664 70 1 0 5.905900 -1.596967 2.291744 71 1 0 6.175902 2.134360 0.988454 72 1 0 4.918855 0.574858 3.290588 73 1 0 3.727575 -0.728983 1.585874 74 1 0 8.275248 1.019585 1.499696 75 8 0 7.037985 -0.459931 0.980012 76 8 0 7.528447 0.103943 3.208632 77 1 0 8.350874 -0.410341 3.241992 78 8 0 6.586160 2.653291 2.890224 79 1 0 6.843895 2.198863 3.710627 80 8 0 3.809107 1.901463 2.258945 81 1 0 3.586280 2.073058 1.325777 82 6 0 5.623553 -2.286354 0.299059 83 8 0 6.774703 -2.844302 -0.075061 84 8 0 4.524089 -2.669281 -0.054095 85 6 0 6.665456 -3.962198 -0.979694 86 1 0 6.088208 -4.768188 -0.520152 87 1 0 6.178635 -3.652316 -1.907523 88 1 0 7.690076 -4.279414 -1.169769 89 6 0 -4.493123 0.330594 -5.663872 90 1 0 -3.694567 0.899458 -6.144002 91 1 0 -5.095230 -0.194610 -6.403287 92 1 0 -5.116441 0.998551 -5.064122 93 19 0 -3.274925 2.316506 -1.458738 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0859485 0.0296289 0.0263749 Leave Link 202 at Thu Oct 23 06:53:21 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9048.0351199135 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:53:21 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= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 758 771 785 791 794 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:53:24 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:53:24 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= 0.000098 0.000208 0.000016 Rot= 1.000000 0.000018 -0.000002 0.000008 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 06:53:26 2014, MaxMem= 1048576000 cpu: 17.6 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07369500788 DIIS: error= 5.95D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07369500788 IErMin= 1 ErrMin= 5.95D-05 ErrMax= 5.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-06 BMatP= 6.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.879 Goal= None Shift= 0.000 RMSDP=5.15D-06 MaxDP=4.31D-04 OVMax= 5.86D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 5.15D-06 CP: 1.00D+00 E= -3496.07370665411 Delta-E= -0.000011646229 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07370665411 IErMin= 2 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 6.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.532D-01 0.105D+01 Coeff: -0.532D-01 0.105D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=1.09D-04 DE=-1.16D-05 OVMax= 1.90D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.08D-06 CP: 1.00D+00 1.06D+00 E= -3496.07370657196 Delta-E= 0.000000082158 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07370665411 IErMin= 2 ErrMin= 1.02D-05 ErrMax= 1.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-07 BMatP= 1.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-01 0.675D+00 0.375D+00 Coeff: -0.497D-01 0.675D+00 0.375D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=6.62D-07 MaxDP=9.40D-05 DE= 8.22D-08 OVMax= 1.48D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.16D-07 CP: 1.00D+00 1.08D+00 4.68D-01 E= -3496.07370683600 Delta-E= -0.000000264046 Rises=F Damp=F DIIS: error= 3.15D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07370683600 IErMin= 4 ErrMin= 3.15D-06 ErrMax= 3.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-08 BMatP= 1.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-01 0.198D+00 0.195D+00 0.624D+00 Coeff: -0.168D-01 0.198D+00 0.195D+00 0.624D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=2.32D-05 DE=-2.64D-07 OVMax= 3.26D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.11D-07 CP: 1.00D+00 1.08D+00 4.97D-01 7.14D-01 E= -3496.07370684500 Delta-E= -0.000000009002 Rises=F Damp=F DIIS: error= 7.66D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07370684500 IErMin= 5 ErrMin= 7.66D-07 ErrMax= 7.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-09 BMatP= 1.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.627D-02 0.689D-01 0.893D-01 0.377D+00 0.471D+00 Coeff: -0.627D-02 0.689D-01 0.893D-01 0.377D+00 0.471D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=5.69D-08 MaxDP=5.50D-06 DE=-9.00D-09 OVMax= 7.20D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.51D-08 CP: 1.00D+00 1.08D+00 5.08D-01 7.72D-01 6.46D-01 E= -3496.07370684696 Delta-E= -0.000000001954 Rises=F Damp=F DIIS: error= 2.61D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07370684696 IErMin= 6 ErrMin= 2.61D-07 ErrMax= 2.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 2.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.699D-03 0.527D-02 0.166D-01 0.961D-01 0.220D+00 0.662D+00 Coeff: -0.699D-03 0.527D-02 0.166D-01 0.961D-01 0.220D+00 0.662D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=1.47D-06 DE=-1.95D-09 OVMax= 2.22D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 1.00D+00 1.08D+00 5.12D-01 7.86D-01 6.94D-01 CP: 7.78D-01 E= -3496.07370684720 Delta-E= -0.000000000238 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07370684720 IErMin= 7 ErrMin= 1.98D-07 ErrMax= 1.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-11 BMatP= 1.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-03-0.424D-02 0.843D-03 0.198D-01 0.860D-01 0.407D+00 Coeff-Com: 0.490D+00 Coeff: 0.206D-03-0.424D-02 0.843D-03 0.198D-01 0.860D-01 0.407D+00 Coeff: 0.490D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=7.02D-09 MaxDP=1.15D-06 DE=-2.38D-10 OVMax= 1.43D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.68D-09 CP: 1.00D+00 1.08D+00 5.12D-01 7.89D-01 7.04D-01 CP: 8.32D-01 5.77D-01 E= -3496.07370684739 Delta-E= -0.000000000193 Rises=F Damp=F DIIS: error= 7.07D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07370684739 IErMin= 8 ErrMin= 7.07D-08 ErrMax= 7.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-12 BMatP= 3.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-03-0.352D-02-0.198D-02-0.209D-02 0.200D-01 0.153D+00 Coeff-Com: 0.309D+00 0.525D+00 Coeff: 0.229D-03-0.352D-02-0.198D-02-0.209D-02 0.200D-01 0.153D+00 Coeff: 0.309D+00 0.525D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.64D-09 MaxDP=5.06D-07 DE=-1.93D-10 OVMax= 4.52D-07 SCF Done: E(RB3LYP) = -3496.07370685 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0075 KE= 3.470117142219D+03 PE=-2.626807436003D+04 EE= 1.025384839105D+04 Leave Link 502 at Thu Oct 23 06:56:53 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 Thu Oct 23 06:56:53 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 Thu Oct 23 06:56:53 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 06:58:14 2014, MaxMem= 1048576000 cpu: 643.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.51733473D+00 1.91670106D-01-1.53049467D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005756 -0.000023842 -0.000022626 2 6 0.000045830 0.000000445 -0.000023017 3 6 0.000012502 0.000013879 -0.000021521 4 6 -0.000005393 -0.000030245 0.000005062 5 6 -0.000020141 -0.000013401 -0.000008677 6 1 -0.000009557 -0.000007426 0.000007148 7 1 0.000001824 -0.000000095 -0.000014046 8 1 -0.000001107 0.000002271 0.000000657 9 1 0.000000199 -0.000013793 0.000004996 10 8 0.000002664 -0.000015817 -0.000019159 11 8 -0.000016173 0.000020136 0.000021007 12 8 -0.000006438 0.000016440 0.000007943 13 1 0.000008313 -0.000021917 -0.000003597 14 8 0.000006123 0.000003401 0.000022956 15 1 -0.000001673 0.000002609 -0.000012520 16 6 0.000015252 0.000043438 -0.000047970 17 8 0.000027894 0.000028548 0.000033216 18 8 -0.000015383 -0.000018008 0.000031715 19 6 0.000006413 -0.000046704 0.000001679 20 1 -0.000003664 -0.000001117 0.000006284 21 1 0.000004896 0.000009197 -0.000000243 22 1 -0.000008763 0.000004919 -0.000007625 23 6 0.000009476 0.000053125 0.000013766 24 6 0.000036461 0.000016128 -0.000056317 25 6 0.000007228 0.000026408 -0.000006391 26 6 -0.000025926 -0.000004910 0.000013581 27 6 -0.000008342 -0.000011000 0.000004450 28 1 0.000006390 -0.000004208 -0.000007223 29 1 -0.000003426 -0.000000740 0.000007614 30 1 0.000005688 0.000000122 0.000010028 31 1 0.000002888 -0.000011968 0.000015234 32 1 -0.000025636 0.000004773 0.000000383 33 8 0.000008465 -0.000011225 0.000005974 34 8 -0.000007988 -0.000026864 0.000028936 35 8 0.000006471 -0.000010900 -0.000008276 36 1 -0.000007818 0.000008996 -0.000000753 37 8 -0.000002094 0.000021192 0.000011752 38 1 -0.000015461 -0.000011681 -0.000014949 39 6 0.000002610 -0.000024081 0.000033241 40 8 -0.000006189 0.000010453 -0.000011371 41 8 0.000003868 0.000014965 -0.000014270 42 6 0.000010058 -0.000031976 0.000009708 43 6 -0.000036339 0.000055807 0.000022138 44 6 0.000000114 0.000007582 0.000023263 45 6 -0.000019240 -0.000002192 0.000017985 46 6 0.000016488 0.000007336 -0.000031509 47 1 0.000000690 0.000005952 0.000006620 48 1 -0.000001480 -0.000003272 -0.000013325 49 1 0.000002558 0.000005957 -0.000001008 50 1 -0.000024878 0.000001685 -0.000001819 51 1 0.000010860 -0.000008620 -0.000001864 52 8 0.000022678 -0.000014995 -0.000034646 53 8 0.000016365 -0.000030799 0.000013529 54 8 0.000010156 -0.000000987 0.000002662 55 1 -0.000013004 0.000001263 0.000000373 56 8 -0.000022469 -0.000003631 0.000010246 57 1 0.000007971 -0.000000577 0.000002775 58 6 0.000016373 0.000018982 -0.000064728 59 8 -0.000011216 -0.000014994 0.000083522 60 8 -0.000004474 -0.000018095 0.000002950 61 6 0.000005012 -0.000030500 -0.000052703 62 1 0.000018237 0.000018993 0.000008721 63 1 -0.000028259 0.000007421 0.000000323 64 1 -0.000002177 0.000012992 0.000010009 65 6 -0.000029760 0.000001803 0.000010476 66 6 0.000000377 -0.000007831 0.000033412 67 6 -0.000001510 0.000010168 0.000007091 68 6 -0.000005224 -0.000011027 -0.000005711 69 6 -0.000006816 0.000040799 -0.000040317 70 1 0.000011298 -0.000001342 0.000002393 71 1 0.000008484 0.000003144 -0.000004877 72 1 0.000006840 0.000005799 0.000010031 73 1 -0.000009330 -0.000001096 0.000005727 74 1 0.000002964 0.000001212 -0.000007967 75 8 0.000030030 0.000009095 -0.000005949 76 8 0.000005331 -0.000000430 -0.000031517 77 1 -0.000011282 0.000002828 -0.000000187 78 8 -0.000029535 -0.000002582 0.000019304 79 1 0.000015448 0.000002145 -0.000017325 80 8 -0.000013864 0.000010176 0.000004606 81 1 0.000000074 -0.000004374 0.000009801 82 6 -0.000023080 -0.000010520 0.000029766 83 8 0.000010399 -0.000002460 -0.000009836 84 8 0.000018753 -0.000003089 -0.000013535 85 6 -0.000001234 -0.000005864 -0.000003215 86 1 0.000001236 0.000002007 0.000001233 87 1 0.000002197 0.000002614 0.000000833 88 1 0.000001362 0.000003204 0.000001400 89 6 -0.000002642 0.000003543 -0.000004661 90 1 0.000000973 -0.000004400 -0.000001723 91 1 -0.000000703 -0.000000809 -0.000001423 92 1 0.000001361 -0.000003244 -0.000000173 93 19 0.000019302 -0.000014300 0.000012046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083522 RMS 0.000017432 Leave Link 716 at Thu Oct 23 06:58:14 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 0.000158146 RMS 0.000014621 Search for a local minimum. Step number 45 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14621D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 DE= -7.94D-07 DEPred=-6.84D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.66D-02 DXMaxT set to 3.45D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 ITU= 0 -1 -1 1 1 1 0 1 0 -1 1 0 -1 0 -1 1 1 0 -1 0 ITU= 0 0 -1 1 0 Eigenvalues --- 0.00151 0.00219 0.00314 0.00345 0.00426 Eigenvalues --- 0.00489 0.00508 0.00532 0.00647 0.00700 Eigenvalues --- 0.00734 0.00800 0.00896 0.01004 0.01066 Eigenvalues --- 0.01173 0.01329 0.01337 0.01454 0.01501 Eigenvalues --- 0.01503 0.01506 0.01533 0.01566 0.01615 Eigenvalues --- 0.01671 0.01687 0.01707 0.01725 0.01801 Eigenvalues --- 0.01875 0.01973 0.02134 0.02236 0.02259 Eigenvalues --- 0.02278 0.02411 0.02578 0.02640 0.02830 Eigenvalues --- 0.03166 0.03268 0.03288 0.03341 0.03522 Eigenvalues --- 0.03798 0.04069 0.04224 0.04277 0.04300 Eigenvalues --- 0.04333 0.04487 0.04555 0.04597 0.04639 Eigenvalues --- 0.04669 0.04728 0.04828 0.04903 0.04910 Eigenvalues --- 0.05004 0.05136 0.05172 0.05208 0.05292 Eigenvalues --- 0.05333 0.05426 0.05483 0.05647 0.05712 Eigenvalues --- 0.05794 0.05827 0.05962 0.06088 0.06120 Eigenvalues --- 0.06293 0.06422 0.06504 0.06576 0.06681 Eigenvalues --- 0.06806 0.06966 0.06994 0.07026 0.07124 Eigenvalues --- 0.07166 0.07315 0.07340 0.07382 0.07635 Eigenvalues --- 0.07718 0.07824 0.08024 0.08293 0.08675 Eigenvalues --- 0.08857 0.09215 0.09724 0.09958 0.10188 Eigenvalues --- 0.10302 0.10328 0.10362 0.10416 0.10562 Eigenvalues --- 0.10782 0.10785 0.10818 0.11130 0.11325 Eigenvalues --- 0.11488 0.11911 0.12156 0.12359 0.13231 Eigenvalues --- 0.14686 0.14876 0.15563 0.15668 0.15750 Eigenvalues --- 0.15878 0.15953 0.15985 0.15992 0.15997 Eigenvalues --- 0.16000 0.16001 0.16005 0.16012 0.16015 Eigenvalues --- 0.16026 0.16040 0.16054 0.16079 0.16086 Eigenvalues --- 0.16105 0.16182 0.16233 0.16374 0.16479 Eigenvalues --- 0.16848 0.17022 0.17518 0.18152 0.18376 Eigenvalues --- 0.18455 0.18793 0.19376 0.19553 0.19623 Eigenvalues --- 0.19954 0.20175 0.20408 0.20617 0.20916 Eigenvalues --- 0.21487 0.22414 0.22863 0.23240 0.23706 Eigenvalues --- 0.24135 0.24272 0.24656 0.24943 0.24992 Eigenvalues --- 0.25023 0.25083 0.25140 0.25230 0.25318 Eigenvalues --- 0.25378 0.25430 0.25815 0.26130 0.26170 Eigenvalues --- 0.26319 0.26636 0.26704 0.26841 0.27261 Eigenvalues --- 0.27329 0.27801 0.28233 0.28958 0.29058 Eigenvalues --- 0.29827 0.30437 0.30817 0.31253 0.31340 Eigenvalues --- 0.31464 0.31571 0.31612 0.31637 0.31693 Eigenvalues --- 0.31726 0.31769 0.31863 0.31872 0.31919 Eigenvalues --- 0.31923 0.32004 0.32016 0.32070 0.32122 Eigenvalues --- 0.32198 0.32662 0.33680 0.33873 0.34022 Eigenvalues --- 0.34045 0.34161 0.34178 0.34180 0.34225 Eigenvalues --- 0.34229 0.34247 0.34441 0.34460 0.34749 Eigenvalues --- 0.36153 0.37357 0.37951 0.39852 0.39907 Eigenvalues --- 0.40176 0.40360 0.41062 0.41389 0.41772 Eigenvalues --- 0.41817 0.42642 0.42886 0.43142 0.43283 Eigenvalues --- 0.43392 0.43585 0.43688 0.43869 0.44712 Eigenvalues --- 0.45036 0.45401 0.45614 0.45741 0.45935 Eigenvalues --- 0.46091 0.46374 0.46872 0.47397 0.48779 Eigenvalues --- 0.52520 0.52720 0.53517 0.54416 0.56294 Eigenvalues --- 0.56694 0.57659 0.57709 0.57798 0.57829 Eigenvalues --- 0.58022 0.58130 0.58176 0.58944 0.60123 Eigenvalues --- 0.65681 0.78217 0.94786 0.96532 0.96950 Eigenvalues --- 1.01612 2.29621 3.48956 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-1.78652179D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.09D-06 SmlDif= 1.00D-05 RMS Error= 0.3521380571D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.06439 0.33046 -0.56149 -0.00805 0.17468 Iteration 1 RMS(Cart)= 0.00138186 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000022 ITry= 1 IFail=0 DXMaxC= 6.20D-03 DCOld= 1.00D+10 DXMaxT= 3.45D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53929 0.00002 -0.00002 0.00002 0.00000 2.53929 R2 2.58854 -0.00001 0.00007 -0.00002 0.00004 2.58858 R3 2.85615 0.00004 -0.00001 0.00008 0.00007 2.85623 R4 2.87824 -0.00001 0.00001 -0.00003 -0.00002 2.87823 R5 2.06567 0.00001 0.00002 -0.00002 -0.00001 2.06566 R6 2.72107 -0.00002 0.00003 -0.00003 0.00000 2.72107 R7 2.64139 -0.00008 -0.00002 -0.00008 -0.00011 2.64129 R8 2.92664 0.00000 0.00007 -0.00003 0.00004 2.92668 R9 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 R10 2.70884 0.00000 -0.00005 0.00001 -0.00004 2.70880 R11 2.84512 0.00000 0.00003 0.00000 0.00003 2.84515 R12 2.07702 0.00000 0.00000 0.00000 -0.00001 2.07702 R13 2.69180 -0.00001 -0.00008 0.00001 -0.00007 2.69173 R14 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R15 2.73984 -0.00005 -0.00003 -0.00002 -0.00006 2.73978 R16 1.83332 -0.00002 -0.00001 0.00000 -0.00001 1.83330 R17 1.83330 -0.00001 -0.00001 0.00000 -0.00001 1.83329 R18 2.53372 0.00002 -0.00001 -0.00001 -0.00001 2.53371 R19 2.28715 0.00000 -0.00001 0.00000 -0.00001 2.28714 R20 2.71923 -0.00002 -0.00005 -0.00003 -0.00008 2.71915 R21 2.06159 0.00000 -0.00001 -0.00001 -0.00001 2.06157 R22 2.06435 0.00000 0.00002 0.00000 0.00002 2.06437 R23 2.06618 0.00000 0.00000 0.00001 0.00000 2.06618 R24 2.93762 0.00001 -0.00001 0.00001 0.00000 2.93762 R25 2.06479 0.00001 -0.00001 0.00000 0.00000 2.06479 R26 2.68514 -0.00001 0.00001 0.00000 0.00001 2.68514 R27 2.90246 0.00000 0.00001 0.00001 0.00001 2.90247 R28 2.91988 -0.00001 -0.00002 0.00000 -0.00001 2.91986 R29 2.06280 0.00002 0.00001 0.00000 0.00001 2.06281 R30 2.71361 -0.00002 0.00001 -0.00001 0.00000 2.71361 R31 2.62454 -0.00003 -0.00001 -0.00004 -0.00005 2.62450 R32 2.91518 0.00000 0.00002 0.00001 0.00003 2.91521 R33 2.06510 0.00001 -0.00001 0.00000 0.00000 2.06509 R34 2.67838 0.00000 0.00005 -0.00002 0.00003 2.67842 R35 2.89692 -0.00003 0.00004 -0.00004 0.00000 2.89692 R36 2.08457 0.00000 0.00000 -0.00001 -0.00001 2.08456 R37 2.67534 0.00000 -0.00003 0.00004 0.00001 2.67535 R38 2.07014 0.00000 -0.00001 0.00000 -0.00001 2.07013 R39 2.74432 -0.00003 -0.00002 0.00000 -0.00003 2.74430 R40 1.83587 -0.00001 -0.00001 0.00001 0.00000 1.83587 R41 1.83911 -0.00002 -0.00002 0.00000 -0.00002 1.83909 R42 2.51195 0.00002 0.00000 0.00001 0.00001 2.51196 R43 2.30449 0.00001 -0.00002 0.00001 -0.00001 2.30448 R44 2.73460 0.00000 0.00000 0.00001 0.00001 2.73461 R45 2.90987 -0.00002 0.00007 -0.00007 0.00000 2.90988 R46 2.07611 0.00000 0.00003 -0.00001 0.00002 2.07613 R47 2.67083 -0.00002 -0.00008 0.00000 -0.00008 2.67075 R48 2.90652 -0.00002 -0.00003 0.00002 -0.00002 2.90651 R49 2.88823 -0.00001 0.00000 -0.00004 -0.00004 2.88818 R50 2.06866 0.00000 -0.00001 -0.00001 -0.00001 2.06864 R51 2.73688 -0.00005 -0.00005 -0.00005 -0.00010 2.73678 R52 2.63282 0.00000 0.00005 0.00000 0.00005 2.63287 R53 2.92482 0.00001 0.00003 -0.00003 0.00000 2.92483 R54 2.07518 0.00001 -0.00001 0.00000 -0.00001 2.07517 R55 2.68381 0.00000 0.00000 0.00000 0.00000 2.68381 R56 2.91446 -0.00004 0.00002 -0.00002 -0.00001 2.91445 R57 2.06942 0.00000 -0.00001 0.00000 -0.00001 2.06942 R58 2.66175 0.00000 -0.00001 0.00000 -0.00001 2.66174 R59 2.06358 0.00002 0.00000 0.00001 0.00001 2.06358 R60 2.72939 -0.00002 -0.00004 -0.00004 -0.00008 2.72931 R61 1.83738 -0.00001 -0.00001 0.00000 -0.00001 1.83737 R62 1.83576 0.00000 -0.00001 0.00000 -0.00001 1.83575 R63 2.49086 0.00005 0.00000 -0.00003 -0.00003 2.49083 R64 2.32539 -0.00001 -0.00004 0.00000 -0.00004 2.32536 R65 6.73167 -0.00002 -0.00045 0.00106 0.00062 6.73229 R66 2.76700 -0.00003 -0.00003 -0.00003 -0.00005 2.76694 R67 4.89647 0.00000 -0.00002 -0.00033 -0.00035 4.89612 R68 2.05718 0.00003 -0.00001 0.00004 0.00003 2.05721 R69 2.05733 0.00002 0.00001 0.00002 0.00003 2.05736 R70 2.05904 -0.00002 0.00003 -0.00002 0.00001 2.05904 R71 2.89427 0.00002 -0.00001 0.00001 0.00000 2.89427 R72 2.08236 0.00000 0.00000 0.00000 0.00000 2.08236 R73 2.68726 0.00003 0.00002 0.00001 0.00003 2.68729 R74 2.88881 0.00001 -0.00001 0.00003 0.00002 2.88883 R75 2.90826 0.00001 -0.00004 0.00005 0.00001 2.90828 R76 2.06872 0.00001 0.00001 -0.00001 0.00001 2.06873 R77 2.67846 -0.00001 0.00004 0.00003 0.00007 2.67853 R78 2.67391 -0.00003 -0.00005 -0.00003 -0.00008 2.67383 R79 2.91800 0.00000 0.00002 -0.00001 0.00001 2.91801 R80 2.06875 0.00001 0.00000 0.00000 0.00000 2.06876 R81 2.66381 0.00000 -0.00001 0.00001 0.00000 2.66381 R82 2.90845 0.00001 0.00006 -0.00005 0.00001 2.90846 R83 2.07147 0.00001 -0.00001 0.00000 0.00000 2.07147 R84 2.67233 0.00001 0.00002 0.00001 0.00003 2.67236 R85 2.06791 0.00001 0.00001 0.00000 0.00001 2.06792 R86 1.83409 -0.00001 -0.00001 0.00000 -0.00001 1.83409 R87 1.83799 -0.00001 0.00000 0.00000 -0.00001 1.83798 R88 1.84178 -0.00001 0.00001 0.00000 0.00000 1.84178 R89 2.51867 0.00001 0.00000 0.00000 0.00000 2.51868 R90 2.29908 -0.00001 0.00001 -0.00001 0.00000 2.29909 R91 2.72539 0.00000 0.00001 0.00001 0.00002 2.72542 R92 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R93 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R94 2.05850 0.00000 0.00000 0.00000 0.00000 2.05850 R95 2.06303 0.00000 0.00000 0.00000 0.00000 2.06302 R96 2.05721 0.00000 0.00000 0.00000 0.00000 2.05721 R97 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 A1 2.14313 -0.00001 -0.00003 0.00000 -0.00003 2.14310 A2 2.20624 0.00001 0.00009 0.00002 0.00011 2.20635 A3 1.92695 0.00000 -0.00006 -0.00004 -0.00010 1.92685 A4 1.91306 -0.00001 0.00004 -0.00007 -0.00004 1.91302 A5 1.90571 0.00002 -0.00006 0.00010 0.00004 1.90575 A6 1.97304 0.00001 0.00004 0.00006 0.00010 1.97314 A7 1.89119 0.00000 0.00005 -0.00004 0.00002 1.89120 A8 1.94888 0.00000 0.00003 -0.00002 0.00000 1.94889 A9 1.82831 -0.00003 -0.00011 -0.00002 -0.00012 1.82818 A10 1.87973 -0.00001 -0.00003 -0.00003 -0.00006 1.87967 A11 1.90778 0.00000 0.00006 -0.00005 0.00001 1.90779 A12 1.88908 0.00001 -0.00003 0.00010 0.00008 1.88915 A13 1.89597 0.00000 0.00000 -0.00007 -0.00007 1.89590 A14 1.95149 0.00000 -0.00001 0.00001 0.00000 1.95149 A15 1.93854 0.00000 0.00002 0.00003 0.00004 1.93858 A16 1.93662 0.00000 -0.00001 0.00000 -0.00001 1.93660 A17 1.88188 -0.00001 0.00000 -0.00008 -0.00008 1.88180 A18 1.91597 0.00002 0.00004 0.00002 0.00007 1.91603 A19 1.91092 0.00001 -0.00002 0.00002 0.00000 1.91092 A20 1.96710 -0.00001 0.00001 -0.00001 0.00000 1.96710 A21 1.84741 0.00000 -0.00002 0.00004 0.00003 1.84744 A22 2.13247 0.00000 0.00000 0.00001 0.00002 2.13249 A23 2.09297 0.00000 -0.00001 0.00001 0.00000 2.09297 A24 2.05718 0.00000 0.00001 -0.00002 -0.00002 2.05716 A25 2.00731 -0.00001 0.00005 -0.00003 0.00002 2.00733 A26 2.07480 -0.00011 0.00016 -0.00018 -0.00002 2.07477 A27 1.88192 -0.00002 0.00001 -0.00002 -0.00001 1.88190 A28 1.89938 0.00000 0.00007 -0.00003 0.00003 1.89942 A29 2.09931 0.00004 0.00001 0.00013 0.00014 2.09945 A30 2.08359 0.00000 0.00001 -0.00007 -0.00007 2.08352 A31 2.09891 -0.00004 -0.00001 -0.00007 -0.00008 2.09883 A32 2.17149 -0.00001 -0.00002 -0.00002 -0.00004 2.17146 A33 1.84394 0.00000 -0.00002 -0.00008 -0.00010 1.84384 A34 1.95195 0.00000 0.00000 -0.00002 -0.00002 1.95193 A35 1.92059 0.00002 0.00010 0.00013 0.00023 1.92082 A36 1.91884 -0.00001 -0.00004 -0.00002 -0.00006 1.91878 A37 1.90728 0.00000 0.00000 -0.00003 -0.00002 1.90725 A38 1.91960 -0.00001 -0.00004 0.00001 -0.00003 1.91957 A39 1.88385 0.00000 -0.00003 0.00002 -0.00001 1.88384 A40 1.96963 -0.00001 -0.00004 0.00002 -0.00002 1.96960 A41 1.94764 0.00001 0.00005 -0.00003 0.00002 1.94766 A42 1.84304 0.00000 -0.00006 0.00001 -0.00005 1.84299 A43 1.88299 0.00000 0.00000 -0.00006 -0.00006 1.88293 A44 1.93099 0.00000 0.00007 0.00004 0.00011 1.93110 A45 1.90986 -0.00002 0.00003 -0.00003 0.00000 1.90986 A46 1.93500 0.00002 -0.00001 -0.00003 -0.00004 1.93496 A47 1.92777 0.00000 0.00000 0.00001 0.00001 1.92778 A48 1.88980 -0.00001 0.00003 -0.00010 -0.00007 1.88973 A49 1.93180 0.00001 -0.00004 0.00005 0.00001 1.93181 A50 1.86909 0.00000 -0.00001 0.00010 0.00009 1.86918 A51 1.89826 0.00000 0.00001 -0.00001 -0.00001 1.89825 A52 1.89916 0.00000 0.00004 0.00007 0.00011 1.89926 A53 2.01055 0.00000 -0.00001 -0.00007 -0.00008 2.01047 A54 1.89965 0.00000 -0.00001 0.00000 0.00000 1.89965 A55 1.92040 0.00000 0.00002 -0.00003 0.00000 1.92039 A56 1.83255 0.00000 -0.00005 0.00004 -0.00001 1.83254 A57 1.96085 -0.00002 -0.00003 0.00004 0.00002 1.96086 A58 1.86767 0.00000 0.00009 -0.00012 -0.00004 1.86763 A59 1.95719 0.00002 -0.00004 0.00014 0.00011 1.95729 A60 1.83490 0.00001 0.00008 -0.00008 0.00001 1.83491 A61 1.92091 -0.00001 -0.00014 0.00007 -0.00007 1.92084 A62 1.91729 0.00000 0.00005 -0.00008 -0.00003 1.91726 A63 1.86822 -0.00001 0.00005 -0.00008 -0.00003 1.86818 A64 2.01960 -0.00002 -0.00014 0.00002 -0.00012 2.01948 A65 1.88569 0.00001 -0.00001 0.00006 0.00005 1.88574 A66 1.85926 0.00003 0.00006 0.00001 0.00008 1.85934 A67 1.91322 0.00001 0.00003 0.00009 0.00012 1.91334 A68 1.91569 -0.00002 0.00003 -0.00010 -0.00007 1.91562 A69 2.01244 -0.00002 -0.00003 -0.00007 -0.00010 2.01234 A70 2.01913 -0.00016 -0.00007 -0.00008 -0.00015 2.01898 A71 1.90513 -0.00002 -0.00001 -0.00008 -0.00009 1.90504 A72 1.86483 0.00001 0.00003 0.00007 0.00010 1.86493 A73 1.93176 0.00001 -0.00006 0.00001 -0.00006 1.93171 A74 2.17459 0.00001 0.00008 0.00001 0.00008 2.17467 A75 2.17683 -0.00002 -0.00001 -0.00001 -0.00003 2.17680 A76 2.04287 0.00001 0.00001 0.00000 0.00002 2.04289 A77 1.87219 0.00000 0.00001 0.00000 0.00001 1.87220 A78 1.97198 0.00002 0.00002 0.00008 0.00010 1.97208 A79 1.88647 -0.00003 -0.00009 -0.00004 -0.00013 1.88634 A80 1.91685 -0.00001 -0.00006 0.00000 -0.00007 1.91679 A81 1.84352 0.00002 0.00003 -0.00005 -0.00002 1.84350 A82 1.96612 -0.00001 0.00008 0.00000 0.00008 1.96620 A83 1.94966 -0.00001 0.00000 -0.00002 -0.00003 1.94963 A84 1.94111 0.00000 -0.00004 -0.00002 -0.00006 1.94105 A85 1.87530 0.00001 0.00005 -0.00005 0.00001 1.87531 A86 1.90079 0.00001 0.00008 0.00003 0.00011 1.90089 A87 1.93336 0.00000 0.00004 -0.00007 -0.00003 1.93333 A88 1.86178 0.00000 -0.00013 0.00013 0.00000 1.86178 A89 1.96445 0.00000 -0.00007 0.00006 -0.00001 1.96444 A90 1.88857 0.00000 0.00006 0.00002 0.00008 1.88865 A91 1.91182 0.00000 0.00006 -0.00008 -0.00002 1.91180 A92 1.89046 0.00000 -0.00004 -0.00004 -0.00008 1.89038 A93 1.85462 0.00000 0.00004 -0.00001 0.00003 1.85465 A94 1.95487 0.00000 -0.00005 0.00005 0.00000 1.95487 A95 1.95171 0.00000 -0.00003 0.00003 0.00000 1.95171 A96 1.83369 -0.00001 0.00011 -0.00009 0.00002 1.83371 A97 1.98635 0.00001 -0.00003 0.00002 -0.00001 1.98634 A98 1.87952 0.00000 0.00002 0.00002 0.00004 1.87955 A99 1.93771 -0.00001 -0.00006 0.00000 -0.00006 1.93765 A100 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-3.11222 D218 1.06699 0.00000 -0.00007 0.00017 0.00010 1.06710 D219 -2.91254 0.00000 -0.00014 -0.00003 -0.00017 -2.91271 D220 -0.81549 0.00000 -0.00002 -0.00009 -0.00011 -0.81561 D221 1.22129 -0.00001 -0.00008 -0.00011 -0.00019 1.22110 D222 -0.88516 0.00000 -0.00004 -0.00006 -0.00010 -0.88526 D223 1.17630 0.00001 0.00003 -0.00009 -0.00006 1.17624 D224 -3.06603 0.00000 -0.00005 -0.00002 -0.00008 -3.06610 D225 1.17250 0.00000 -0.00004 -0.00008 -0.00012 1.17239 D226 -3.04922 0.00000 0.00003 -0.00011 -0.00008 -3.04930 D227 -1.00836 0.00000 -0.00005 -0.00004 -0.00010 -1.00846 D228 -3.05549 0.00000 -0.00005 -0.00003 -0.00008 -3.05557 D229 -0.99403 0.00000 0.00001 -0.00005 -0.00004 -0.99407 D230 1.04683 0.00000 -0.00007 0.00001 -0.00006 1.04677 D231 -0.88123 0.00001 0.00031 0.00029 0.00060 -0.88063 D232 1.28643 0.00001 0.00029 0.00027 0.00056 1.28699 D233 -2.91994 0.00001 0.00032 0.00028 0.00060 -2.91934 D234 -1.16603 0.00001 0.00001 0.00049 0.00050 -1.16553 D235 0.91039 0.00001 0.00005 0.00039 0.00044 0.91083 D236 3.02964 0.00000 0.00004 0.00039 0.00043 3.03008 D237 3.05407 0.00001 0.00000 0.00054 0.00054 3.05461 D238 -1.15270 0.00001 0.00004 0.00044 0.00048 -1.15222 D239 0.96656 0.00000 0.00003 0.00045 0.00048 0.96703 D240 1.02775 0.00001 0.00007 0.00044 0.00050 1.02825 D241 3.10417 0.00001 0.00010 0.00033 0.00044 3.10461 D242 -1.05976 0.00001 0.00010 0.00034 0.00043 -1.05933 D243 1.36557 0.00001 -0.00001 -0.00002 -0.00003 1.36554 D244 -0.80305 0.00000 -0.00006 0.00007 0.00000 -0.80304 D245 -2.85265 0.00000 -0.00007 -0.00001 -0.00008 -2.85273 D246 3.10867 0.00000 0.00011 0.00013 0.00024 3.10891 D247 0.01935 0.00000 -0.00001 -0.00012 -0.00013 0.01922 D248 -1.05417 0.00000 0.00003 0.00002 0.00005 -1.05412 D249 1.05581 0.00000 0.00005 0.00000 0.00005 1.05585 D250 3.14076 0.00000 0.00003 0.00001 0.00004 3.14080 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.006200 0.001800 NO RMS Displacement 0.001382 0.001200 NO Predicted change in Energy=-3.180000D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:58:14 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.520096 0.476898 1.907692 2 6 0 -4.750884 -0.514605 -0.232724 3 6 0 -6.086749 0.197489 -0.400643 4 6 0 -6.811168 0.168208 0.967904 5 6 0 -5.850971 0.454190 2.091748 6 1 0 -6.697396 -0.345135 -1.131760 7 1 0 -7.594843 0.938653 0.950192 8 1 0 -6.262667 0.611898 3.082282 9 1 0 -4.917203 -1.515044 0.175111 10 8 0 -3.934382 0.223606 0.695591 11 8 0 -4.000799 -0.556047 -1.411387 12 8 0 -5.828778 1.537930 -0.838143 13 1 0 -6.682944 1.960876 -1.018956 14 8 0 -7.490135 -1.073753 1.127439 15 1 0 -6.949553 -1.656997 1.683100 16 6 0 -3.467499 0.607285 2.984502 17 8 0 -3.663757 1.428369 4.026135 18 8 0 -2.472604 -0.079652 2.928524 19 6 0 -4.559269 2.554619 4.016442 20 1 0 -4.053828 3.337244 4.584044 21 1 0 -4.762941 2.903099 3.001328 22 1 0 -5.495703 2.293367 4.516751 23 6 0 -2.563228 -1.533665 -3.089789 24 6 0 -0.929879 -0.748509 -1.495847 25 6 0 -1.398545 -1.650610 -0.332242 26 6 0 -2.553735 -2.543281 -0.830724 27 6 0 -3.449430 -1.824499 -1.846164 28 1 0 -2.608226 -2.405830 -3.746423 29 1 0 -1.766603 -1.017229 0.478668 30 1 0 -2.098245 -3.378553 -1.389012 31 1 0 -4.282155 -2.476323 -2.132061 32 1 0 -1.472272 0.198208 -1.462463 33 8 0 -1.189880 -1.371948 -2.763037 34 8 0 0.439909 -0.532011 -1.420743 35 8 0 -0.386921 -2.449699 0.256802 36 1 0 0.162916 -2.836071 -0.444775 37 8 0 -3.336531 -3.047917 0.235517 38 1 0 -2.716554 -3.382001 0.907186 39 6 0 -3.078273 -0.321385 -3.879829 40 8 0 -3.927015 -0.705256 -4.828114 41 8 0 -2.754960 0.834362 -3.663392 42 6 0 1.322774 1.683358 -0.995612 43 6 0 3.233783 0.175788 -0.652949 44 6 0 3.458547 0.316580 -2.158122 45 6 0 2.135375 0.292798 -2.960732 46 6 0 0.924694 0.666833 -2.081576 47 1 0 1.645340 2.599542 -1.508999 48 1 0 4.080048 -0.524748 -2.492494 49 1 0 2.249059 1.073584 -3.720117 50 1 0 0.127406 1.079448 -2.703305 51 1 0 2.808345 -0.799726 -0.396635 52 8 0 2.357671 1.215635 -0.154394 53 8 0 4.465641 0.357270 -0.027852 54 8 0 4.067534 1.569974 -2.432230 55 1 0 4.832787 1.647914 -1.837531 56 8 0 1.907694 -0.916530 -3.646047 57 1 0 1.393804 -1.490563 -3.054361 58 6 0 0.054653 2.070004 -0.215873 59 8 0 -0.209611 1.716384 1.026093 60 8 0 -0.793651 2.716168 -0.829914 61 6 0 0.559524 0.817734 1.889081 62 1 0 1.495243 1.285328 2.190575 63 1 0 -0.105064 0.661020 2.737045 64 1 0 0.736022 -0.127347 1.376349 65 6 0 5.830501 -1.141439 1.290937 66 6 0 7.350843 0.583198 1.887164 67 6 0 6.241226 1.646744 1.965424 68 6 0 4.882767 0.980207 2.273166 69 6 0 4.633702 -0.185753 1.299873 70 1 0 5.907978 -1.596214 2.291661 71 1 0 6.174784 2.134937 0.987822 72 1 0 4.920505 0.574379 3.290748 73 1 0 3.728453 -0.729695 1.586461 74 1 0 8.275143 1.021372 1.497174 75 8 0 7.038385 -0.458976 0.978697 76 8 0 7.530461 0.105404 3.206816 77 1 0 8.353172 -0.408467 3.239441 78 8 0 6.585991 2.653939 2.889403 79 1 0 6.845112 2.199556 3.709390 80 8 0 3.809016 1.900383 2.260179 81 1 0 3.585379 2.071983 1.327203 82 6 0 5.624866 -2.286719 0.299487 83 8 0 6.776238 -2.844006 -0.074943 84 8 0 4.525540 -2.670437 -0.053240 85 6 0 6.667375 -3.962239 -0.979224 86 1 0 6.090806 -4.768455 -0.519231 87 1 0 6.180014 -3.652915 -1.906953 88 1 0 7.692127 -4.278852 -1.169588 89 6 0 -4.492495 0.331694 -5.664206 90 1 0 -3.693702 0.900182 -6.144382 91 1 0 -5.094837 -0.193295 -6.403584 92 1 0 -5.115523 0.999934 -5.064474 93 19 0 -3.275213 2.316187 -1.458178 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0859696 0.0296256 0.0263738 Leave Link 202 at Thu Oct 23 06:58:14 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9048.1556130587 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:58:14 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 758 771 785 791 794 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:58:17 2014, MaxMem= 1048576000 cpu: 23.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:58:18 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= -0.000090 -0.000049 0.000095 Rot= 1.000000 -0.000006 0.000000 -0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 06:58:20 2014, MaxMem= 1048576000 cpu: 17.5 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07369932306 DIIS: error= 3.75D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07369932306 IErMin= 1 ErrMin= 3.75D-05 ErrMax= 3.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-06 BMatP= 4.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.879 Goal= None Shift= 0.000 RMSDP=3.98D-06 MaxDP=3.24D-04 OVMax= 3.24D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.98D-06 CP: 1.00D+00 E= -3496.07370708036 Delta-E= -0.000007757297 Rises=F Damp=F DIIS: error= 5.87D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07370708036 IErMin= 2 ErrMin= 5.87D-06 ErrMax= 5.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-08 BMatP= 4.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.584D-01 0.106D+01 Coeff: -0.584D-01 0.106D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=7.94D-07 MaxDP=5.63D-05 DE=-7.76D-06 OVMax= 8.75D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 7.41D-07 CP: 1.00D+00 1.07D+00 E= -3496.07370705771 Delta-E= 0.000000022646 Rises=F Damp=F DIIS: error= 8.34D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07370708036 IErMin= 2 ErrMin= 5.87D-06 ErrMax= 8.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-07 BMatP= 8.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.496D-01 0.668D+00 0.382D+00 Coeff: -0.496D-01 0.668D+00 0.382D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=4.81D-07 MaxDP=4.74D-05 DE= 2.26D-08 OVMax= 7.32D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.31D-07 CP: 1.00D+00 1.09D+00 4.37D-01 E= -3496.07370718731 Delta-E= -0.000000129592 Rises=F Damp=F DIIS: error= 2.83D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07370718731 IErMin= 4 ErrMin= 2.83D-06 ErrMax= 2.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-09 BMatP= 8.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-01 0.217D+00 0.210D+00 0.591D+00 Coeff: -0.180D-01 0.217D+00 0.210D+00 0.591D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=1.44D-05 DE=-1.30D-07 OVMax= 2.16D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 9.10D-08 CP: 1.00D+00 1.09D+00 4.86D-01 7.08D-01 E= -3496.07370719372 Delta-E= -0.000000006412 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07370719372 IErMin= 5 ErrMin= 1.03D-06 ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-09 BMatP= 9.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.611D-02 0.676D-01 0.929D-01 0.375D+00 0.471D+00 Coeff: -0.611D-02 0.676D-01 0.929D-01 0.375D+00 0.471D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=4.75D-08 MaxDP=6.35D-06 DE=-6.41D-09 OVMax= 7.22D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.47D-08 CP: 1.00D+00 1.09D+00 4.97D-01 7.79D-01 6.04D-01 E= -3496.07370719449 Delta-E= -0.000000000773 Rises=F Damp=F DIIS: error= 2.46D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07370719449 IErMin= 6 ErrMin= 2.46D-07 ErrMax= 2.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-11 BMatP= 1.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.654D-03 0.397D-02 0.185D-01 0.107D+00 0.220D+00 0.652D+00 Coeff: -0.654D-03 0.397D-02 0.185D-01 0.107D+00 0.220D+00 0.652D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=2.00D-06 DE=-7.73D-10 OVMax= 2.28D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 9.19D-09 CP: 1.00D+00 1.09D+00 4.99D-01 7.90D-01 6.45D-01 CP: 7.31D-01 E= -3496.07370719464 Delta-E= -0.000000000149 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07370719464 IErMin= 7 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-11 BMatP= 7.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.324D-03-0.612D-02 0.664D-03 0.244D-01 0.890D-01 0.435D+00 Coeff-Com: 0.456D+00 Coeff: 0.324D-03-0.612D-02 0.664D-03 0.244D-01 0.890D-01 0.435D+00 Coeff: 0.456D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=5.80D-09 MaxDP=8.38D-07 DE=-1.49D-10 OVMax= 1.06D-06 SCF Done: E(RB3LYP) = -3496.07370719 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0075 KE= 3.470117777991D+03 PE=-2.626831497806D+04 EE= 1.025396787981D+04 Leave Link 502 at Thu Oct 23 07:01:23 2014, MaxMem= 1048576000 cpu: 1462.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 07:01:24 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 Thu Oct 23 07:01:24 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 07:02:44 2014, MaxMem= 1048576000 cpu: 641.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.51763673D+00 1.91939496D-01-1.53106146D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006319 -0.000009271 -0.000027133 2 6 0.000017572 0.000001051 -0.000009765 3 6 0.000006378 0.000002677 -0.000006533 4 6 0.000009260 -0.000004357 -0.000001044 5 6 -0.000012412 -0.000004313 0.000003366 6 1 -0.000004697 -0.000006766 0.000001542 7 1 -0.000001861 -0.000001922 -0.000007675 8 1 -0.000000904 -0.000000576 0.000002705 9 1 0.000000730 -0.000006386 0.000007097 10 8 -0.000003382 -0.000004550 0.000001495 11 8 -0.000022570 0.000026353 -0.000021126 12 8 0.000008375 0.000013825 0.000008205 13 1 0.000006402 -0.000014336 -0.000008273 14 8 -0.000005811 -0.000003456 0.000018597 15 1 0.000002673 0.000000226 -0.000009172 16 6 -0.000024014 0.000023822 -0.000012992 17 8 0.000031391 0.000017807 0.000027165 18 8 0.000002185 -0.000016593 0.000013516 19 6 -0.000010289 -0.000031254 -0.000004096 20 1 -0.000001788 -0.000002003 0.000003815 21 1 0.000002497 0.000003828 -0.000004189 22 1 -0.000005208 0.000003515 -0.000005168 23 6 0.000022090 0.000026522 0.000007611 24 6 0.000005288 0.000011872 -0.000041006 25 6 0.000016135 0.000004706 0.000009602 26 6 -0.000010689 -0.000007558 -0.000006139 27 6 0.000004080 -0.000009608 0.000014849 28 1 0.000003825 -0.000005885 -0.000008429 29 1 0.000007393 0.000003465 0.000004336 30 1 0.000004437 -0.000002893 0.000005672 31 1 0.000000202 -0.000007648 0.000004008 32 1 -0.000017691 0.000003862 0.000008758 33 8 -0.000001119 -0.000008029 0.000002646 34 8 -0.000015510 -0.000032582 0.000028959 35 8 -0.000008832 -0.000009552 -0.000012710 36 1 0.000000282 0.000008079 0.000000871 37 8 -0.000005261 0.000009344 0.000011953 38 1 -0.000002035 -0.000007014 -0.000009916 39 6 -0.000015517 -0.000019183 0.000041641 40 8 -0.000001388 0.000000959 -0.000022820 41 8 0.000010108 0.000017790 0.000004147 42 6 -0.000014688 -0.000003748 -0.000037760 43 6 -0.000000469 0.000041367 0.000023055 44 6 -0.000003594 0.000005656 0.000006580 45 6 -0.000015027 0.000002116 0.000015254 46 6 0.000028062 0.000013061 -0.000019538 47 1 -0.000000892 0.000001273 0.000005551 48 1 0.000004857 -0.000006321 -0.000006924 49 1 0.000005179 0.000003778 -0.000003997 50 1 -0.000011213 0.000003060 -0.000003423 51 1 -0.000001290 -0.000019949 0.000006540 52 8 0.000016666 -0.000026414 0.000009532 53 8 -0.000000986 -0.000045098 -0.000019718 54 8 0.000002022 0.000000546 0.000001537 55 1 -0.000004136 0.000000224 -0.000000773 56 8 -0.000003067 0.000002514 -0.000000668 57 1 0.000003664 -0.000000201 -0.000000162 58 6 0.000050960 -0.000007500 -0.000032867 59 8 -0.000039717 -0.000004704 0.000074577 60 8 -0.000017514 0.000006428 -0.000008062 61 6 -0.000005408 -0.000035384 -0.000042191 62 1 0.000018831 0.000009215 -0.000000331 63 1 -0.000007562 0.000009688 0.000002240 64 1 0.000006951 0.000021279 0.000009566 65 6 -0.000019637 -0.000010060 0.000007734 66 6 0.000004176 -0.000014721 0.000005820 67 6 -0.000006847 0.000010599 0.000010728 68 6 -0.000016621 -0.000005882 -0.000004916 69 6 0.000001571 0.000044479 -0.000000272 70 1 0.000001439 0.000001407 0.000002835 71 1 0.000003590 0.000005319 -0.000000734 72 1 0.000001306 0.000002648 0.000008843 73 1 -0.000007544 -0.000007617 -0.000004792 74 1 0.000000914 0.000004705 -0.000007187 75 8 0.000033439 0.000021907 0.000008843 76 8 0.000002836 -0.000006914 -0.000010332 77 1 -0.000007975 0.000001444 0.000000008 78 8 -0.000017458 0.000001686 0.000009737 79 1 0.000011943 -0.000000426 -0.000012381 80 8 -0.000004965 0.000003541 -0.000002188 81 1 0.000001614 0.000003033 0.000009814 82 6 -0.000036423 0.000019538 -0.000022578 83 8 0.000020655 -0.000017142 -0.000002680 84 8 0.000013339 0.000014572 0.000009013 85 6 -0.000003964 0.000001822 0.000005108 86 1 0.000001327 0.000000048 -0.000000639 87 1 0.000001014 0.000001824 -0.000000057 88 1 0.000002081 0.000003029 0.000002075 89 6 -0.000001781 0.000001672 0.000001105 90 1 0.000000415 -0.000002215 -0.000001102 91 1 0.000000150 -0.000002438 0.000000127 92 1 0.000001130 -0.000000090 -0.000001914 93 19 0.000012007 -0.000010625 -0.000002403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074577 RMS 0.000014266 Leave Link 716 at Thu Oct 23 07:02:44 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 0.000079881 RMS 0.000011375 Search for a local minimum. Step number 46 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11375D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 DE= -3.47D-07 DEPred=-3.18D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 9.13D-03 DXMaxT set to 3.45D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 ITU= 1 0 -1 -1 1 1 1 0 1 0 -1 1 0 -1 0 -1 1 1 0 -1 ITU= 0 0 0 -1 1 0 Eigenvalues --- 0.00128 0.00206 0.00304 0.00334 0.00431 Eigenvalues --- 0.00490 0.00508 0.00597 0.00636 0.00682 Eigenvalues --- 0.00740 0.00853 0.00886 0.00970 0.01058 Eigenvalues --- 0.01179 0.01279 0.01345 0.01442 0.01501 Eigenvalues --- 0.01503 0.01507 0.01530 0.01567 0.01606 Eigenvalues --- 0.01652 0.01683 0.01707 0.01726 0.01815 Eigenvalues --- 0.01877 0.01956 0.02147 0.02231 0.02264 Eigenvalues --- 0.02272 0.02417 0.02589 0.02647 0.02835 Eigenvalues --- 0.03161 0.03272 0.03309 0.03366 0.03526 Eigenvalues --- 0.03821 0.04051 0.04224 0.04286 0.04321 Eigenvalues --- 0.04346 0.04489 0.04561 0.04612 0.04661 Eigenvalues --- 0.04682 0.04741 0.04831 0.04888 0.04911 Eigenvalues --- 0.05007 0.05134 0.05188 0.05204 0.05332 Eigenvalues --- 0.05351 0.05436 0.05492 0.05633 0.05710 Eigenvalues --- 0.05803 0.05828 0.05976 0.06093 0.06126 Eigenvalues --- 0.06317 0.06452 0.06505 0.06580 0.06599 Eigenvalues --- 0.06807 0.06981 0.06996 0.07030 0.07124 Eigenvalues --- 0.07190 0.07301 0.07350 0.07400 0.07640 Eigenvalues --- 0.07728 0.07816 0.08030 0.08315 0.08771 Eigenvalues --- 0.08870 0.09223 0.09735 0.09958 0.10177 Eigenvalues --- 0.10263 0.10327 0.10370 0.10518 0.10560 Eigenvalues --- 0.10782 0.10784 0.10819 0.11168 0.11338 Eigenvalues --- 0.11483 0.11909 0.12162 0.12377 0.13221 Eigenvalues --- 0.14720 0.14894 0.15481 0.15688 0.15762 Eigenvalues --- 0.15884 0.15959 0.15980 0.15992 0.15997 Eigenvalues --- 0.16001 0.16001 0.16004 0.16014 0.16018 Eigenvalues --- 0.16032 0.16043 0.16053 0.16083 0.16088 Eigenvalues --- 0.16130 0.16165 0.16224 0.16398 0.16437 Eigenvalues --- 0.16971 0.17041 0.17520 0.18164 0.18396 Eigenvalues --- 0.18513 0.18775 0.19375 0.19581 0.19624 Eigenvalues --- 0.19987 0.20181 0.20529 0.20787 0.20941 Eigenvalues --- 0.21695 0.22307 0.22875 0.23446 0.23633 Eigenvalues --- 0.24203 0.24306 0.24669 0.24896 0.24984 Eigenvalues --- 0.25022 0.25091 0.25124 0.25298 0.25339 Eigenvalues --- 0.25396 0.25412 0.25866 0.26125 0.26206 Eigenvalues --- 0.26562 0.26650 0.26690 0.26869 0.27135 Eigenvalues --- 0.27310 0.27912 0.28547 0.28999 0.29429 Eigenvalues --- 0.29821 0.30745 0.30825 0.31246 0.31338 Eigenvalues --- 0.31465 0.31583 0.31608 0.31637 0.31711 Eigenvalues --- 0.31744 0.31843 0.31866 0.31899 0.31919 Eigenvalues --- 0.31988 0.32005 0.32037 0.32121 0.32138 Eigenvalues --- 0.32196 0.33064 0.33683 0.33824 0.34024 Eigenvalues --- 0.34045 0.34162 0.34178 0.34222 0.34228 Eigenvalues --- 0.34234 0.34259 0.34443 0.34460 0.34990 Eigenvalues --- 0.35808 0.37375 0.38247 0.39584 0.39892 Eigenvalues --- 0.40141 0.40649 0.41067 0.41580 0.41828 Eigenvalues --- 0.42105 0.42774 0.43081 0.43154 0.43359 Eigenvalues --- 0.43412 0.43646 0.43791 0.43959 0.44471 Eigenvalues --- 0.45165 0.45554 0.45646 0.45835 0.45976 Eigenvalues --- 0.46105 0.46750 0.46987 0.47600 0.49312 Eigenvalues --- 0.52347 0.53296 0.53506 0.54378 0.56369 Eigenvalues --- 0.56842 0.57156 0.57684 0.57714 0.57805 Eigenvalues --- 0.58007 0.58033 0.58150 0.58219 0.59219 Eigenvalues --- 0.65298 0.78313 0.95801 0.96944 0.97819 Eigenvalues --- 1.01848 2.31202 3.45908 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-1.01507569D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.35D-06 SmlDif= 1.00D-05 RMS Error= 0.2760846742D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.98391 0.37350 -0.51682 -0.03534 0.19475 Iteration 1 RMS(Cart)= 0.00105424 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000007 ITry= 1 IFail=0 DXMaxC= 7.61D-03 DCOld= 1.00D+10 DXMaxT= 3.45D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53929 0.00001 -0.00001 0.00000 -0.00001 2.53928 R2 2.58858 0.00000 0.00004 0.00000 0.00005 2.58863 R3 2.85623 0.00001 0.00001 0.00003 0.00004 2.85627 R4 2.87823 -0.00001 0.00000 -0.00003 -0.00003 2.87820 R5 2.06566 0.00001 0.00002 0.00001 0.00003 2.06569 R6 2.72107 0.00000 0.00004 -0.00002 0.00002 2.72109 R7 2.64129 -0.00002 -0.00001 -0.00003 -0.00003 2.64125 R8 2.92668 0.00000 0.00004 0.00001 0.00004 2.92672 R9 2.07170 0.00000 0.00001 0.00001 0.00002 2.07172 R10 2.70880 0.00000 -0.00003 0.00000 -0.00003 2.70877 R11 2.84515 -0.00001 0.00000 -0.00001 -0.00001 2.84514 R12 2.07702 0.00000 0.00000 0.00000 0.00001 2.07703 R13 2.69173 0.00000 -0.00004 -0.00001 -0.00005 2.69168 R14 2.04887 0.00000 0.00001 0.00000 0.00001 2.04888 R15 2.73978 0.00000 -0.00002 0.00001 -0.00001 2.73978 R16 1.83330 -0.00001 -0.00001 -0.00001 -0.00003 1.83328 R17 1.83329 0.00000 -0.00001 -0.00001 -0.00002 1.83327 R18 2.53371 0.00001 0.00002 0.00000 0.00003 2.53374 R19 2.28714 0.00001 0.00000 0.00001 0.00001 2.28715 R20 2.71915 -0.00001 -0.00003 -0.00003 -0.00006 2.71909 R21 2.06157 0.00000 0.00000 -0.00001 -0.00001 2.06157 R22 2.06437 0.00000 0.00001 0.00002 0.00003 2.06440 R23 2.06618 0.00000 0.00000 0.00000 0.00001 2.06619 R24 2.93762 -0.00001 0.00003 0.00000 0.00003 2.93765 R25 2.06479 0.00001 0.00001 0.00002 0.00002 2.06482 R26 2.68514 -0.00002 -0.00001 -0.00002 -0.00003 2.68511 R27 2.90247 -0.00001 0.00000 -0.00002 -0.00002 2.90245 R28 2.91986 0.00001 0.00002 -0.00004 -0.00002 2.91984 R29 2.06281 0.00001 0.00002 0.00002 0.00004 2.06285 R30 2.71361 -0.00002 -0.00003 0.00001 -0.00002 2.71359 R31 2.62450 -0.00001 0.00001 -0.00003 -0.00003 2.62447 R32 2.91521 0.00001 0.00002 0.00006 0.00009 2.91530 R33 2.06509 0.00000 0.00000 0.00001 0.00001 2.06511 R34 2.67842 -0.00001 0.00002 -0.00002 0.00000 2.67842 R35 2.89692 -0.00001 0.00004 0.00002 0.00005 2.89697 R36 2.08456 0.00000 0.00000 0.00000 0.00001 2.08457 R37 2.67535 0.00001 -0.00001 0.00001 0.00000 2.67534 R38 2.07013 0.00000 0.00000 0.00001 0.00001 2.07014 R39 2.74430 0.00002 0.00002 0.00001 0.00003 2.74433 R40 1.83587 0.00000 -0.00001 0.00000 -0.00001 1.83586 R41 1.83909 -0.00001 -0.00002 -0.00001 -0.00003 1.83906 R42 2.51196 0.00002 0.00002 0.00002 0.00004 2.51200 R43 2.30448 0.00002 0.00000 0.00001 0.00001 2.30449 R44 2.73461 0.00000 0.00000 0.00000 -0.00001 2.73461 R45 2.90988 -0.00003 0.00003 -0.00003 -0.00001 2.90987 R46 2.07613 0.00000 0.00001 0.00001 0.00002 2.07615 R47 2.67075 0.00000 -0.00003 0.00000 -0.00003 2.67072 R48 2.90651 -0.00002 -0.00002 -0.00002 -0.00004 2.90647 R49 2.88818 0.00001 -0.00002 0.00002 0.00000 2.88819 R50 2.06864 0.00002 0.00002 0.00003 0.00005 2.06869 R51 2.73678 -0.00003 -0.00005 -0.00005 -0.00010 2.73669 R52 2.63287 -0.00003 0.00002 0.00001 0.00003 2.63289 R53 2.92483 0.00001 0.00001 0.00003 0.00004 2.92487 R54 2.07517 0.00001 0.00001 0.00001 0.00003 2.07520 R55 2.68381 0.00000 -0.00001 0.00001 0.00000 2.68381 R56 2.91445 -0.00001 0.00007 -0.00013 -0.00005 2.91440 R57 2.06942 0.00001 0.00001 0.00001 0.00002 2.06943 R58 2.66174 0.00000 -0.00001 0.00000 -0.00001 2.66173 R59 2.06358 0.00001 0.00002 0.00002 0.00004 2.06362 R60 2.72931 -0.00002 -0.00006 -0.00002 -0.00008 2.72924 R61 1.83737 0.00000 -0.00001 0.00000 -0.00002 1.83735 R62 1.83575 0.00000 -0.00002 0.00000 -0.00001 1.83574 R63 2.49083 0.00005 0.00003 0.00007 0.00009 2.49092 R64 2.32536 0.00001 -0.00001 0.00001 0.00000 2.32536 R65 6.73229 0.00000 -0.00003 -0.00002 -0.00005 6.73224 R66 2.76694 -0.00001 -0.00004 -0.00003 -0.00007 2.76687 R67 4.89612 -0.00001 -0.00018 -0.00022 -0.00041 4.89571 R68 2.05721 0.00002 0.00001 0.00004 0.00005 2.05726 R69 2.05736 0.00000 0.00001 0.00001 0.00003 2.05738 R70 2.05904 -0.00002 0.00000 -0.00003 -0.00002 2.05902 R71 2.89427 -0.00001 -0.00001 -0.00001 -0.00002 2.89425 R72 2.08236 0.00000 0.00001 0.00000 0.00001 2.08238 R73 2.68729 0.00002 0.00002 0.00005 0.00007 2.68736 R74 2.88883 0.00000 -0.00001 -0.00001 -0.00001 2.88881 R75 2.90828 0.00002 0.00002 0.00002 0.00004 2.90832 R76 2.06873 0.00001 0.00001 0.00001 0.00003 2.06875 R77 2.67853 -0.00001 0.00001 -0.00002 -0.00001 2.67852 R78 2.67383 -0.00001 -0.00003 -0.00003 -0.00006 2.67377 R79 2.91801 0.00001 0.00001 0.00001 0.00002 2.91804 R80 2.06876 0.00000 0.00001 0.00000 0.00001 2.06877 R81 2.66381 0.00000 -0.00001 -0.00001 -0.00001 2.66379 R82 2.90846 0.00001 0.00002 0.00004 0.00006 2.90852 R83 2.07147 0.00001 0.00001 0.00001 0.00002 2.07149 R84 2.67236 0.00001 0.00001 0.00000 0.00001 2.67237 R85 2.06792 0.00001 0.00002 0.00001 0.00003 2.06795 R86 1.83409 -0.00001 -0.00001 -0.00001 -0.00002 1.83407 R87 1.83798 -0.00001 -0.00001 -0.00001 -0.00002 1.83796 R88 1.84178 -0.00001 -0.00001 -0.00001 -0.00002 1.84177 R89 2.51868 0.00002 0.00001 0.00003 0.00004 2.51872 R90 2.29909 -0.00002 0.00000 -0.00001 -0.00001 2.29908 R91 2.72542 0.00000 0.00000 -0.00001 -0.00001 2.72540 R92 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R93 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R94 2.05850 0.00000 0.00000 0.00000 0.00000 2.05850 R95 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R96 2.05721 0.00000 0.00000 0.00000 0.00000 2.05721 R97 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 A1 2.14310 0.00000 0.00000 0.00001 0.00001 2.14311 A2 2.20635 -0.00003 -0.00002 -0.00003 -0.00005 2.20631 A3 1.92685 0.00003 0.00002 0.00001 0.00003 1.92688 A4 1.91302 0.00001 -0.00003 0.00006 0.00003 1.91305 A5 1.90575 0.00001 0.00000 0.00003 0.00003 1.90578 A6 1.97314 -0.00003 -0.00004 -0.00005 -0.00009 1.97305 A7 1.89120 -0.00001 -0.00002 0.00001 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0.00002 0.00004 0.00041 0.00045 0.05852 D183 -0.09078 0.00001 -0.00022 -0.00027 -0.00050 -0.09128 D184 2.99804 0.00001 -0.00037 -0.00028 -0.00065 2.99738 D185 2.53729 -0.00001 -0.00017 -0.00034 -0.00050 2.53679 D186 1.23633 0.00000 -0.00001 0.00063 0.00062 1.23695 D187 -2.95946 -0.00001 -0.00001 0.00058 0.00057 -2.95889 D188 -0.91516 0.00000 -0.00012 0.00066 0.00054 -0.91462 D189 -3.08012 0.00002 -0.00006 0.00033 0.00027 -3.07984 D190 1.12981 -0.00001 -0.00007 0.00011 0.00004 1.12985 D191 -0.99387 0.00000 -0.00002 0.00018 0.00015 -0.99372 D192 1.09935 0.00002 -0.00005 0.00029 0.00024 1.09960 D193 -0.97391 -0.00001 -0.00006 0.00007 0.00001 -0.97389 D194 -3.09759 0.00000 -0.00001 0.00014 0.00012 -3.09746 D195 -1.03849 0.00002 -0.00002 0.00037 0.00034 -1.03814 D196 -3.11175 -0.00001 -0.00003 0.00015 0.00011 -3.11163 D197 1.04776 0.00000 0.00001 0.00021 0.00022 1.04798 D198 1.03416 0.00001 0.00006 0.00002 0.00009 1.03425 D199 -1.05048 0.00000 0.00007 -0.00003 0.00004 -1.05044 D200 -3.09001 -0.00001 0.00008 -0.00007 0.00001 -3.09000 D201 2.75877 0.00001 0.00034 0.00100 0.00134 2.76011 D202 -0.43384 0.00000 0.00035 0.00083 0.00118 -0.43266 D203 -1.47143 0.00000 0.00038 0.00102 0.00140 -1.47002 D204 1.61915 0.00000 0.00038 0.00086 0.00124 1.62039 D205 0.60013 0.00001 0.00036 0.00105 0.00141 0.60154 D206 -2.59248 0.00000 0.00037 0.00088 0.00125 -2.59123 D207 2.96656 0.00000 -0.00010 -0.00005 -0.00015 2.96640 D208 0.90209 0.00000 -0.00014 -0.00008 -0.00022 0.90187 D209 -1.12039 0.00000 -0.00014 -0.00007 -0.00021 -1.12060 D210 0.93385 0.00000 -0.00006 -0.00005 -0.00010 0.93374 D211 -1.13062 0.00000 -0.00010 -0.00008 -0.00017 -1.13079 D212 3.13008 0.00000 -0.00009 -0.00007 -0.00016 3.12993 D213 -1.21261 0.00001 -0.00003 0.00000 -0.00003 -1.21263 D214 3.00611 0.00001 -0.00006 -0.00003 -0.00010 3.00602 D215 0.98363 0.00001 -0.00006 -0.00002 -0.00008 0.98355 D216 -1.01872 0.00000 0.00000 -0.00003 -0.00003 -1.01875 D217 -3.11222 0.00000 -0.00001 -0.00002 -0.00003 -3.11224 D218 1.06710 0.00000 0.00002 -0.00006 -0.00004 1.06706 D219 -2.91271 0.00000 -0.00009 -0.00012 -0.00021 -2.91292 D220 -0.81561 0.00000 -0.00001 -0.00011 -0.00012 -0.81572 D221 1.22110 0.00000 -0.00009 -0.00010 -0.00020 1.22090 D222 -0.88526 0.00001 0.00003 0.00012 0.00015 -0.88510 D223 1.17624 0.00001 0.00007 0.00013 0.00020 1.17644 D224 -3.06610 0.00000 0.00003 0.00002 0.00005 -3.06605 D225 1.17239 0.00001 0.00005 0.00014 0.00019 1.17257 D226 -3.04930 0.00000 0.00009 0.00015 0.00023 -3.04907 D227 -1.00846 0.00000 0.00005 0.00003 0.00008 -1.00838 D228 -3.05557 0.00001 0.00002 0.00015 0.00017 -3.05540 D229 -0.99407 0.00000 0.00006 0.00015 0.00021 -0.99386 D230 1.04677 0.00000 0.00002 0.00004 0.00006 1.04683 D231 -0.88063 0.00001 0.00032 0.00042 0.00074 -0.87988 D232 1.28699 0.00001 0.00031 0.00042 0.00073 1.28772 D233 -2.91934 0.00001 0.00031 0.00044 0.00075 -2.91859 D234 -1.16553 0.00001 0.00001 -0.00017 -0.00016 -1.16569 D235 0.91083 0.00000 0.00002 -0.00013 -0.00010 0.91072 D236 3.03008 0.00000 0.00002 -0.00019 -0.00017 3.02990 D237 3.05461 0.00001 0.00000 -0.00015 -0.00015 3.05446 D238 -1.15222 0.00000 0.00001 -0.00011 -0.00009 -1.15231 D239 0.96703 0.00000 0.00001 -0.00017 -0.00016 0.96687 D240 1.02825 0.00001 0.00002 -0.00010 -0.00008 1.02817 D241 3.10461 0.00000 0.00003 -0.00005 -0.00002 3.10458 D242 -1.05933 0.00000 0.00002 -0.00011 -0.00009 -1.05942 D243 1.36554 0.00000 -0.00004 -0.00002 -0.00006 1.36548 D244 -0.80304 0.00000 -0.00006 -0.00013 -0.00019 -0.80323 D245 -2.85273 0.00000 -0.00008 -0.00011 -0.00019 -2.85292 D246 3.10891 -0.00001 0.00002 -0.00012 -0.00010 3.10880 D247 0.01922 0.00000 0.00001 0.00005 0.00006 0.01928 D248 -1.05412 0.00000 0.00001 0.00001 0.00002 -1.05410 D249 1.05585 0.00000 0.00003 0.00002 0.00005 1.05590 D250 3.14080 0.00000 0.00002 0.00001 0.00003 3.14083 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.007613 0.001800 NO RMS Displacement 0.001054 0.001200 YES Predicted change in Energy=-1.908302D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 07:02:45 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.520122 0.477457 1.907701 2 6 0 -4.751121 -0.514314 -0.232594 3 6 0 -6.086900 0.197903 -0.400546 4 6 0 -6.811270 0.168889 0.968060 5 6 0 -5.850990 0.454998 2.091796 6 1 0 -6.697657 -0.344773 -1.131548 7 1 0 -7.594894 0.939388 0.950224 8 1 0 -6.262639 0.612978 3.082313 9 1 0 -4.917504 -1.514713 0.175352 10 8 0 -3.934464 0.223897 0.695600 11 8 0 -4.001152 -0.555854 -1.411306 12 8 0 -5.828750 1.538232 -0.838236 13 1 0 -6.682842 1.961131 -1.019438 14 8 0 -7.490328 -1.072948 1.127937 15 1 0 -6.949569 -1.656274 1.683325 16 6 0 -3.467506 0.607713 2.984537 17 8 0 -3.663240 1.429437 4.025782 18 8 0 -2.472993 -0.079814 2.928918 19 6 0 -4.559030 2.555422 4.015716 20 1 0 -4.054374 3.337820 4.584321 21 1 0 -4.761582 2.904478 3.000558 22 1 0 -5.496038 2.293818 4.514773 23 6 0 -2.563655 -1.533573 -3.089666 24 6 0 -0.930265 -0.749120 -1.495578 25 6 0 -1.398899 -1.651481 -0.332175 26 6 0 -2.554664 -2.543521 -0.830594 27 6 0 -3.450013 -1.824386 -1.846131 28 1 0 -2.608859 -2.405584 -3.746510 29 1 0 -1.766320 -1.018305 0.479192 30 1 0 -2.099657 -3.379140 -1.388764 31 1 0 -4.282875 -2.476006 -2.132121 32 1 0 -1.472722 0.197573 -1.461947 33 8 0 -1.190279 -1.372379 -2.762839 34 8 0 0.439513 -0.532684 -1.420387 35 8 0 -0.387348 -2.451240 0.256086 36 1 0 0.161767 -2.837813 -0.445938 37 8 0 -3.337812 -3.047582 0.235660 38 1 0 -2.718115 -3.382659 0.907073 39 6 0 -3.078282 -0.320992 -3.879495 40 8 0 -3.927118 -0.704405 -4.827907 41 8 0 -2.754530 0.834616 -3.662942 42 6 0 1.322647 1.682579 -0.995476 43 6 0 3.233741 0.175123 -0.653062 44 6 0 3.458171 0.315924 -2.158285 45 6 0 2.134818 0.291870 -2.960633 46 6 0 0.924305 0.666092 -2.081375 47 1 0 1.645262 2.598761 -1.508856 48 1 0 4.079752 -0.525292 -2.492832 49 1 0 2.248304 1.072403 -3.720322 50 1 0 0.126917 1.078766 -2.702973 51 1 0 2.808586 -0.800515 -0.396642 52 8 0 2.357606 1.214820 -0.154384 53 8 0 4.465674 0.356956 -0.028185 54 8 0 4.066884 1.569414 -2.432566 55 1 0 4.832118 1.647605 -1.837889 56 8 0 1.907027 -0.917692 -3.645486 57 1 0 1.393560 -1.491676 -3.053396 58 6 0 0.054710 2.069376 -0.215553 59 8 0 -0.209377 1.715712 1.026491 60 8 0 -0.793689 2.715530 -0.829474 61 6 0 0.559557 0.816486 1.888995 62 1 0 1.495379 1.283781 2.190722 63 1 0 -0.105099 0.659547 2.736884 64 1 0 0.735837 -0.128410 1.375874 65 6 0 5.831400 -1.140997 1.290396 66 6 0 7.350701 0.584334 1.887376 67 6 0 6.240453 1.647230 1.965924 68 6 0 4.882298 0.979808 2.273144 69 6 0 4.634031 -0.186044 1.299468 70 1 0 5.909041 -1.596067 2.290981 71 1 0 6.173950 2.135870 0.988541 72 1 0 4.920078 0.573749 3.290644 73 1 0 3.729090 -0.730607 1.585912 74 1 0 8.274798 1.023147 1.497586 75 8 0 7.038935 -0.457685 0.978497 76 8 0 7.530422 0.106061 3.206806 77 1 0 8.353314 -0.407511 3.239260 78 8 0 6.584443 2.654177 2.890453 79 1 0 6.844302 2.199516 3.710041 80 8 0 3.808031 1.899391 2.260318 81 1 0 3.584509 2.071283 1.327377 82 6 0 5.626612 -2.286013 0.298478 83 8 0 6.778298 -2.843546 -0.074701 84 8 0 4.527612 -2.669481 -0.055516 85 6 0 6.670216 -3.961649 -0.979227 86 1 0 6.092914 -4.767784 -0.520012 87 1 0 6.184043 -3.652098 -1.907503 88 1 0 7.695128 -4.278469 -1.168395 89 6 0 -4.492103 0.332830 -5.663974 90 1 0 -3.693041 0.900982 -6.144100 91 1 0 -5.094632 -0.191887 -6.403397 92 1 0 -5.114885 1.001318 -5.064262 93 19 0 -3.275112 2.316163 -1.457782 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0859759 0.0296244 0.0263719 Leave Link 202 at Thu Oct 23 07:02:45 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9048.1733224022 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 07:02:45 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 758 771 785 791 794 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 07:02:48 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 07:02:48 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= -0.000030 0.000014 0.000062 Rot= 1.000000 0.000001 -0.000007 -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 Thu Oct 23 07:02:50 2014, MaxMem= 1048576000 cpu: 17.7 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07370194594 DIIS: error= 2.66D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07370194594 IErMin= 1 ErrMin= 2.66D-05 ErrMax= 2.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-06 BMatP= 2.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.879 Goal= None Shift= 0.000 RMSDP=3.25D-06 MaxDP=2.75D-04 OVMax= 3.12D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.25D-06 CP: 1.00D+00 E= -3496.07370732022 Delta-E= -0.000005374282 Rises=F Damp=F DIIS: error= 4.68D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07370732022 IErMin= 2 ErrMin= 4.68D-06 ErrMax= 4.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-08 BMatP= 2.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.652D-01 0.107D+01 Coeff: -0.652D-01 0.107D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=5.71D-07 MaxDP=2.88D-05 DE=-5.37D-06 OVMax= 5.45D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 5.14D-07 CP: 1.00D+00 1.08D+00 E= -3496.07370734406 Delta-E= -0.000000023840 Rises=F Damp=F DIIS: error= 5.23D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07370734406 IErMin= 2 ErrMin= 4.68D-06 ErrMax= 5.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-08 BMatP= 4.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-01 0.611D+00 0.435D+00 Coeff: -0.463D-01 0.611D+00 0.435D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=3.09D-07 MaxDP=2.42D-05 DE=-2.38D-08 OVMax= 4.51D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.64D-07 CP: 1.00D+00 1.09D+00 4.97D-01 E= -3496.07370738886 Delta-E= -0.000000044796 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07370738886 IErMin= 4 ErrMin= 2.29D-06 ErrMax= 2.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-09 BMatP= 4.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-01 0.174D+00 0.239D+00 0.601D+00 Coeff: -0.146D-01 0.174D+00 0.239D+00 0.601D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=8.13D-08 MaxDP=1.19D-05 DE=-4.48D-08 OVMax= 1.74D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.33D-08 CP: 1.00D+00 1.09D+00 5.51D-01 7.42D-01 E= -3496.07370739157 Delta-E= -0.000000002712 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07370739157 IErMin= 5 ErrMin= 1.05D-06 ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 4.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.559D-02 0.624D-01 0.121D+00 0.398D+00 0.424D+00 Coeff: -0.559D-02 0.624D-01 0.121D+00 0.398D+00 0.424D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=3.67D-08 MaxDP=4.76D-06 DE=-2.71D-09 OVMax= 5.95D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.97D-08 CP: 1.00D+00 1.09D+00 5.64D-01 7.90D-01 5.39D-01 E= -3496.07370739242 Delta-E= -0.000000000848 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07370739242 IErMin= 6 ErrMin= 1.72D-07 ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-11 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-03-0.144D-02 0.180D-01 0.904D-01 0.202D+00 0.691D+00 Coeff: -0.165D-03-0.144D-02 0.180D-01 0.904D-01 0.202D+00 0.691D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=9.21D-09 MaxDP=7.16D-07 DE=-8.48D-10 OVMax= 9.57D-07 SCF Done: E(RB3LYP) = -3496.07370739 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0075 KE= 3.470117968778D+03 PE=-2.626835234391D+04 EE= 1.025398734534D+04 Leave Link 502 at Thu Oct 23 07:05:30 2014, MaxMem= 1048576000 cpu: 1271.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 07:05:30 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 Thu Oct 23 07:05:31 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 07:06:51 2014, MaxMem= 1048576000 cpu: 644.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.51638515D+00 1.91542495D-01-1.53171810D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016751 -0.000011859 -0.000026649 2 6 0.000004237 0.000001289 -0.000001202 3 6 0.000000864 -0.000012042 0.000011399 4 6 0.000011817 0.000016445 -0.000008574 5 6 -0.000015495 -0.000002394 0.000005261 6 1 0.000000121 -0.000001534 0.000002711 7 1 0.000001376 -0.000004611 -0.000005483 8 1 -0.000000151 -0.000007100 -0.000004964 9 1 0.000004448 0.000007677 -0.000001252 10 8 -0.000006145 -0.000004217 0.000018460 11 8 -0.000010493 0.000012813 -0.000026995 12 8 0.000004106 0.000013270 0.000007438 13 1 -0.000003170 -0.000004798 -0.000009265 14 8 -0.000018627 -0.000009014 0.000007755 15 1 0.000008503 -0.000004004 -0.000003887 16 6 -0.000008134 0.000011167 -0.000008045 17 8 0.000019656 0.000005015 0.000007502 18 8 -0.000005022 -0.000009365 0.000004959 19 6 -0.000015131 -0.000001541 -0.000000012 20 1 -0.000001335 -0.000003789 0.000003943 21 1 0.000004522 -0.000000580 0.000001430 22 1 -0.000000082 0.000003116 -0.000000529 23 6 0.000018348 -0.000006045 0.000003050 24 6 -0.000001221 -0.000002614 -0.000014652 25 6 0.000013828 -0.000005435 0.000013123 26 6 -0.000006001 0.000011662 -0.000018889 27 6 0.000002315 -0.000010035 0.000020482 28 1 -0.000002212 0.000000173 -0.000002784 29 1 -0.000001766 0.000006250 -0.000003582 30 1 0.000005296 0.000005305 0.000000802 31 1 0.000004707 -0.000003649 -0.000000967 32 1 -0.000005924 -0.000003744 0.000002845 33 8 -0.000006549 0.000002273 0.000005307 34 8 -0.000018084 -0.000012673 0.000023942 35 8 -0.000013428 -0.000009529 -0.000006322 36 1 0.000005536 0.000006541 -0.000002339 37 8 -0.000007766 -0.000006478 0.000007319 38 1 0.000003852 -0.000006379 -0.000000133 39 6 -0.000020274 -0.000004294 0.000011487 40 8 0.000006762 -0.000005177 -0.000007267 41 8 0.000006015 0.000007857 0.000007565 42 6 -0.000016576 0.000028560 -0.000041993 43 6 0.000018409 0.000039063 0.000016223 44 6 -0.000001351 -0.000007589 -0.000010030 45 6 -0.000001994 -0.000001229 0.000006408 46 6 0.000016458 0.000017331 -0.000003158 47 1 -0.000006729 -0.000006997 -0.000002258 48 1 -0.000001781 -0.000001582 0.000004176 49 1 0.000009487 -0.000001812 0.000002456 50 1 0.000004185 -0.000002193 0.000002583 51 1 0.000002492 -0.000000952 0.000004713 52 8 -0.000007475 -0.000024203 0.000015322 53 8 0.000002540 -0.000030431 -0.000020693 54 8 -0.000007866 0.000007800 -0.000001012 55 1 0.000002782 -0.000001981 0.000004137 56 8 0.000010117 0.000002302 -0.000018560 57 1 0.000001440 0.000004061 0.000003192 58 6 0.000022175 -0.000046880 -0.000005778 59 8 -0.000042789 0.000018139 0.000014368 60 8 0.000001108 0.000018887 0.000006627 61 6 -0.000001814 -0.000021632 -0.000004402 62 1 0.000004574 -0.000004625 -0.000002419 63 1 0.000002551 0.000008908 0.000001968 64 1 0.000012108 0.000017180 0.000001753 65 6 -0.000011994 0.000001633 0.000010927 66 6 -0.000001270 -0.000020150 -0.000017634 67 6 -0.000009836 0.000004634 0.000002131 68 6 -0.000012064 -0.000004210 -0.000002341 69 6 -0.000005677 0.000026904 0.000016418 70 1 0.000005445 0.000004153 -0.000003504 71 1 -0.000001052 -0.000002072 -0.000002563 72 1 0.000004821 -0.000004968 -0.000002335 73 1 0.000001483 -0.000006496 -0.000002944 74 1 -0.000003649 0.000006007 0.000003613 75 8 0.000017644 0.000009607 -0.000001142 76 8 0.000001446 0.000008354 0.000009330 77 1 0.000001514 -0.000002790 0.000000863 78 8 -0.000006734 0.000007355 0.000006905 79 1 0.000008046 -0.000003305 -0.000000525 80 8 0.000007471 0.000006158 -0.000002453 81 1 -0.000002569 0.000001611 0.000001443 82 6 -0.000034258 -0.000002397 -0.000013492 83 8 0.000011100 0.000001291 0.000005214 84 8 0.000017968 0.000003624 0.000006448 85 6 0.000001587 0.000004120 0.000001210 86 1 0.000000544 0.000001166 0.000000296 87 1 0.000000577 0.000000585 0.000000271 88 1 0.000000297 -0.000000135 -0.000000656 89 6 -0.000002073 -0.000001103 0.000001726 90 1 0.000000911 -0.000001129 0.000000062 91 1 0.000000189 -0.000000261 -0.000000239 92 1 0.000002112 0.000000162 -0.000001216 93 19 0.000009917 -0.000006424 -0.000002425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046880 RMS 0.000010673 Leave Link 716 at Thu Oct 23 07:06:51 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 0.000043615 RMS 0.000006922 Search for a local minimum. Step number 47 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .69221D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 DE= -1.98D-07 DEPred=-1.91D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 7.26D-03 DXMaxT set to 3.45D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 ITU= 0 1 0 -1 -1 1 1 1 0 1 0 -1 1 0 -1 0 -1 1 1 0 ITU= -1 0 0 0 -1 1 0 Eigenvalues --- 0.00135 0.00212 0.00299 0.00324 0.00436 Eigenvalues --- 0.00483 0.00508 0.00558 0.00611 0.00681 Eigenvalues --- 0.00749 0.00856 0.00872 0.00992 0.01051 Eigenvalues --- 0.01175 0.01241 0.01351 0.01425 0.01501 Eigenvalues --- 0.01503 0.01507 0.01526 0.01566 0.01595 Eigenvalues --- 0.01642 0.01681 0.01709 0.01726 0.01816 Eigenvalues --- 0.01876 0.01950 0.02150 0.02225 0.02265 Eigenvalues --- 0.02275 0.02432 0.02594 0.02678 0.02839 Eigenvalues --- 0.03150 0.03279 0.03360 0.03372 0.03606 Eigenvalues --- 0.03824 0.04069 0.04224 0.04286 0.04312 Eigenvalues --- 0.04350 0.04485 0.04561 0.04585 0.04661 Eigenvalues --- 0.04685 0.04737 0.04824 0.04900 0.04917 Eigenvalues --- 0.05011 0.05136 0.05197 0.05269 0.05331 Eigenvalues --- 0.05364 0.05452 0.05535 0.05645 0.05720 Eigenvalues --- 0.05811 0.05888 0.05962 0.06125 0.06130 Eigenvalues --- 0.06376 0.06400 0.06512 0.06568 0.06658 Eigenvalues --- 0.06803 0.06983 0.06998 0.07040 0.07140 Eigenvalues --- 0.07211 0.07346 0.07368 0.07415 0.07685 Eigenvalues --- 0.07734 0.07823 0.08044 0.08310 0.08780 Eigenvalues --- 0.08883 0.09234 0.09739 0.09947 0.10169 Eigenvalues --- 0.10288 0.10329 0.10380 0.10498 0.10648 Eigenvalues --- 0.10782 0.10783 0.10818 0.11135 0.11353 Eigenvalues --- 0.11492 0.12002 0.12222 0.12371 0.13270 Eigenvalues --- 0.14723 0.14888 0.15421 0.15701 0.15779 Eigenvalues --- 0.15871 0.15961 0.15971 0.15991 0.15998 Eigenvalues --- 0.16001 0.16001 0.16006 0.16014 0.16018 Eigenvalues --- 0.16032 0.16046 0.16056 0.16085 0.16100 Eigenvalues --- 0.16115 0.16196 0.16230 0.16408 0.16460 Eigenvalues --- 0.16930 0.17054 0.17512 0.18215 0.18458 Eigenvalues --- 0.18639 0.18868 0.19375 0.19556 0.19734 Eigenvalues --- 0.19993 0.20186 0.20450 0.20770 0.21059 Eigenvalues --- 0.21611 0.21995 0.22894 0.23166 0.23520 Eigenvalues --- 0.24193 0.24271 0.24670 0.24873 0.24975 Eigenvalues --- 0.25021 0.25091 0.25110 0.25289 0.25355 Eigenvalues --- 0.25413 0.25673 0.25864 0.26116 0.26223 Eigenvalues --- 0.26571 0.26603 0.26689 0.26890 0.27119 Eigenvalues --- 0.27584 0.28247 0.28528 0.28993 0.29625 Eigenvalues --- 0.30038 0.30748 0.30821 0.31277 0.31329 Eigenvalues --- 0.31463 0.31581 0.31617 0.31641 0.31714 Eigenvalues --- 0.31747 0.31839 0.31867 0.31896 0.31919 Eigenvalues --- 0.31980 0.32011 0.32067 0.32119 0.32148 Eigenvalues --- 0.32217 0.33086 0.33684 0.33855 0.34025 Eigenvalues --- 0.34052 0.34161 0.34178 0.34223 0.34228 Eigenvalues --- 0.34235 0.34269 0.34444 0.34460 0.34826 Eigenvalues --- 0.35850 0.37124 0.38198 0.39747 0.39939 Eigenvalues --- 0.40349 0.40570 0.41050 0.41611 0.41872 Eigenvalues --- 0.42295 0.42818 0.43128 0.43206 0.43360 Eigenvalues --- 0.43427 0.43648 0.43841 0.44068 0.44415 Eigenvalues --- 0.45240 0.45598 0.45619 0.45842 0.46053 Eigenvalues --- 0.46155 0.46562 0.47051 0.47754 0.49010 Eigenvalues --- 0.52287 0.53267 0.53845 0.54705 0.56300 Eigenvalues --- 0.56900 0.57580 0.57683 0.57719 0.57806 Eigenvalues --- 0.58034 0.58145 0.58205 0.58363 0.59931 Eigenvalues --- 0.66434 0.78319 0.95044 0.96532 0.96975 Eigenvalues --- 1.01587 2.30844 3.45047 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-4.31901612D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.14D-06 SmlDif= 1.00D-05 RMS Error= 0.1778793441D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.04389 0.14833 -0.18101 -0.22465 0.21344 Iteration 1 RMS(Cart)= 0.00073830 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000002 ITry= 1 IFail=0 DXMaxC= 3.58D-03 DCOld= 1.00D+10 DXMaxT= 3.45D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53928 0.00001 0.00001 0.00000 0.00001 2.53929 R2 2.58863 -0.00001 -0.00001 0.00002 0.00001 2.58864 R3 2.85627 0.00001 0.00002 0.00001 0.00003 2.85629 R4 2.87820 0.00000 -0.00001 -0.00001 -0.00002 2.87818 R5 2.06569 -0.00001 0.00000 -0.00001 -0.00001 2.06568 R6 2.72109 0.00000 -0.00001 0.00001 0.00001 2.72110 R7 2.64125 0.00000 -0.00003 0.00002 -0.00001 2.64125 R8 2.92672 -0.00001 -0.00001 0.00000 -0.00001 2.92671 R9 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 R10 2.70877 0.00001 0.00000 0.00000 0.00000 2.70878 R11 2.84514 -0.00001 -0.00001 0.00000 -0.00001 2.84513 R12 2.07703 0.00000 0.00000 -0.00001 -0.00001 2.07702 R13 2.69168 0.00001 0.00001 0.00000 0.00001 2.69168 R14 2.04888 -0.00001 0.00001 -0.00001 -0.00001 2.04887 R15 2.73978 0.00001 -0.00001 0.00001 0.00001 2.73978 R16 1.83328 0.00000 -0.00001 0.00000 -0.00001 1.83327 R17 1.83327 0.00000 0.00000 0.00001 0.00000 1.83327 R18 2.53374 0.00001 0.00002 0.00000 0.00002 2.53376 R19 2.28715 0.00000 -0.00001 0.00001 0.00000 2.28715 R20 2.71909 0.00001 -0.00001 0.00000 -0.00001 2.71908 R21 2.06157 0.00000 0.00001 -0.00001 0.00000 2.06156 R22 2.06440 0.00000 0.00000 0.00001 0.00001 2.06441 R23 2.06619 0.00000 0.00000 -0.00001 0.00000 2.06618 R24 2.93765 -0.00001 0.00001 0.00000 0.00001 2.93766 R25 2.06482 0.00000 0.00001 0.00000 0.00000 2.06482 R26 2.68511 -0.00001 -0.00001 -0.00001 -0.00002 2.68509 R27 2.90245 0.00000 0.00000 0.00000 0.00000 2.90245 R28 2.91984 0.00000 0.00001 0.00000 0.00001 2.91985 R29 2.06285 0.00000 0.00001 0.00001 0.00001 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3.02990 0.00000 0.00009 0.00003 0.00012 3.03002 D237 3.05446 0.00001 0.00015 0.00010 0.00025 3.05471 D238 -1.15231 0.00000 0.00013 0.00004 0.00017 -1.15215 D239 0.96687 0.00000 0.00012 0.00005 0.00016 0.96703 D240 1.02817 0.00000 0.00011 0.00007 0.00018 1.02835 D241 3.10458 -0.00001 0.00009 0.00001 0.00010 3.10468 D242 -1.05942 -0.00001 0.00008 0.00001 0.00009 -1.05933 D243 1.36548 0.00000 -0.00005 0.00004 -0.00001 1.36547 D244 -0.80323 0.00000 -0.00004 0.00004 0.00000 -0.80323 D245 -2.85292 0.00000 -0.00007 0.00004 -0.00003 -2.85296 D246 3.10880 0.00000 0.00001 0.00002 0.00002 3.10883 D247 0.01928 0.00000 -0.00002 0.00004 0.00002 0.01930 D248 -1.05410 0.00000 0.00001 0.00002 0.00002 -1.05408 D249 1.05590 0.00000 0.00000 0.00002 0.00002 1.05593 D250 3.14083 0.00000 0.00001 0.00002 0.00002 3.14085 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003582 0.001800 NO RMS Displacement 0.000738 0.001200 YES Predicted change in Energy=-8.126773D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 07:06:52 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.520165 0.477226 1.907800 2 6 0 -4.751292 -0.514080 -0.232679 3 6 0 -6.087034 0.198228 -0.400449 4 6 0 -6.811376 0.169027 0.968160 5 6 0 -5.851038 0.454823 2.091920 6 1 0 -6.697845 -0.344314 -1.131505 7 1 0 -7.594914 0.939609 0.950450 8 1 0 -6.262653 0.612529 3.082491 9 1 0 -4.917706 -1.514515 0.175151 10 8 0 -3.934547 0.223901 0.695627 11 8 0 -4.001450 -0.555536 -1.411470 12 8 0 -5.828831 1.538622 -0.837919 13 1 0 -6.682898 1.961399 -1.019499 14 8 0 -7.490585 -1.072750 1.127903 15 1 0 -6.949619 -1.656391 1.682760 16 6 0 -3.467534 0.607018 2.984698 17 8 0 -3.662956 1.428668 4.026074 18 8 0 -2.473308 -0.080925 2.929070 19 6 0 -4.558594 2.554767 4.016196 20 1 0 -4.054202 3.336642 4.585749 21 1 0 -4.760304 2.904623 3.001141 22 1 0 -5.496034 2.293032 4.514369 23 6 0 -2.563951 -1.533219 -3.089802 24 6 0 -0.930592 -0.749306 -1.495523 25 6 0 -1.399342 -1.651834 -0.332288 26 6 0 -2.555304 -2.543527 -0.830889 27 6 0 -3.450449 -1.824104 -1.846377 28 1 0 -2.609278 -2.405061 -3.746866 29 1 0 -1.766569 -1.018798 0.479278 30 1 0 -2.100400 -3.379123 -1.389167 31 1 0 -4.283369 -2.475588 -2.132502 32 1 0 -1.473030 0.197403 -1.461781 33 8 0 -1.190572 -1.372374 -2.762867 34 8 0 0.439194 -0.533003 -1.420204 35 8 0 -0.387917 -2.452017 0.255607 36 1 0 0.161147 -2.838298 -0.446614 37 8 0 -3.338622 -3.047644 0.235222 38 1 0 -2.719042 -3.383335 0.906433 39 6 0 -3.078270 -0.320350 -3.879389 40 8 0 -3.926964 -0.703369 -4.828091 41 8 0 -2.754292 0.835144 -3.662537 42 6 0 1.322619 1.682176 -0.995560 43 6 0 3.233675 0.174695 -0.653022 44 6 0 3.458006 0.315309 -2.158277 45 6 0 2.134644 0.291274 -2.960595 46 6 0 0.924162 0.665652 -2.081358 47 1 0 1.645340 2.598263 -1.509025 48 1 0 4.079529 -0.525969 -2.492783 49 1 0 2.248239 1.071784 -3.720291 50 1 0 0.126798 1.078360 -2.702966 51 1 0 2.808645 -0.800959 -0.396429 52 8 0 2.357494 1.214340 -0.154394 53 8 0 4.465673 0.356644 -0.028327 54 8 0 4.066744 1.568760 -2.432685 55 1 0 4.831935 1.646990 -1.837956 56 8 0 1.906809 -0.918263 -3.645482 57 1 0 1.393438 -1.492278 -3.053344 58 6 0 0.054742 2.069210 -0.215677 59 8 0 -0.209571 1.715477 1.026337 60 8 0 -0.793422 2.715701 -0.829555 61 6 0 0.559325 0.816204 1.888825 62 1 0 1.495150 1.283490 2.190590 63 1 0 -0.105352 0.659274 2.736703 64 1 0 0.735659 -0.128650 1.375687 65 6 0 5.831731 -1.140608 1.290556 66 6 0 7.350752 0.585263 1.886561 67 6 0 6.240202 1.647868 1.965252 68 6 0 4.882275 0.980155 2.272859 69 6 0 4.634143 -0.185939 1.299463 70 1 0 5.909780 -1.595214 2.291314 71 1 0 6.173343 2.136369 0.987820 72 1 0 4.920389 0.574276 3.290421 73 1 0 3.729330 -0.730639 1.586077 74 1 0 8.274577 1.024279 1.496349 75 8 0 7.039026 -0.457087 0.978070 76 8 0 7.531064 0.107375 3.206045 77 1 0 8.354044 -0.406068 3.238320 78 8 0 6.584137 2.654989 2.889617 79 1 0 6.844893 2.200414 3.708969 80 8 0 3.807804 1.899511 2.260068 81 1 0 3.584061 2.071203 1.327145 82 6 0 5.627095 -2.286120 0.299168 83 8 0 6.778898 -2.843711 -0.073608 84 8 0 4.528189 -2.669877 -0.054772 85 6 0 6.671037 -3.962245 -0.977629 86 1 0 6.093736 -4.768211 -0.518117 87 1 0 6.184967 -3.653167 -1.906116 88 1 0 7.695999 -4.279071 -1.166509 89 6 0 -4.491476 0.334177 -5.664092 90 1 0 -3.692137 0.902119 -6.144006 91 1 0 -5.094062 -0.190230 -6.403687 92 1 0 -5.114119 1.002795 -5.064385 93 19 0 -3.275011 2.316073 -1.457077 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0859773 0.0296229 0.0263715 Leave Link 202 at Thu Oct 23 07:06:52 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9048.1522398637 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 07:06:52 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= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 758 771 785 791 794 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 07:06:55 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 07:06:55 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= -0.000051 -0.000025 0.000043 Rot= 1.000000 -0.000003 -0.000004 -0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 07:06:57 2014, MaxMem= 1048576000 cpu: 17.5 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07370550593 DIIS: error= 2.26D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07370550593 IErMin= 1 ErrMin= 2.26D-05 ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.879 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=1.63D-04 OVMax= 1.55D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.96D-06 CP: 1.00D+00 E= -3496.07370747381 Delta-E= -0.000001967876 Rises=F Damp=F DIIS: error= 2.51D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07370747381 IErMin= 2 ErrMin= 2.51D-06 ErrMax= 2.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-08 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.621D-01 0.106D+01 Coeff: -0.621D-01 0.106D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=4.02D-07 MaxDP=2.99D-05 DE=-1.97D-06 OVMax= 4.63D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.73D-07 CP: 1.00D+00 1.08D+00 E= -3496.07370747337 Delta-E= 0.000000000437 Rises=F Damp=F DIIS: error= 3.81D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07370747381 IErMin= 2 ErrMin= 2.51D-06 ErrMax= 3.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-08 BMatP= 1.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.496D-01 0.666D+00 0.384D+00 Coeff: -0.496D-01 0.666D+00 0.384D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.28D-07 MaxDP=2.51D-05 DE= 4.37D-10 OVMax= 3.75D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.12D-07 CP: 1.00D+00 1.09D+00 4.76D-01 E= -3496.07370750090 Delta-E= -0.000000027530 Rises=F Damp=F DIIS: error= 8.99D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07370750090 IErMin= 4 ErrMin= 8.99D-07 ErrMax= 8.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-09 BMatP= 1.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-01 0.222D+00 0.209D+00 0.588D+00 Coeff: -0.186D-01 0.222D+00 0.209D+00 0.588D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=5.59D-08 MaxDP=6.80D-06 DE=-2.75D-08 OVMax= 9.99D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 4.62D-08 CP: 1.00D+00 1.10D+00 5.10D-01 7.47D-01 E= -3496.07370750173 Delta-E= -0.000000000826 Rises=F Damp=F DIIS: error= 4.57D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07370750173 IErMin= 5 ErrMin= 4.57D-07 ErrMax= 4.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-10 BMatP= 1.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.577D-02 0.613D-01 0.874D-01 0.379D+00 0.478D+00 Coeff: -0.577D-02 0.613D-01 0.874D-01 0.379D+00 0.478D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.42D-08 MaxDP=2.69D-06 DE=-8.26D-10 OVMax= 3.95D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.34D-08 CP: 1.00D+00 1.10D+00 5.22D-01 8.18D-01 6.13D-01 E= -3496.07370750173 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07370750173 IErMin= 6 ErrMin= 1.54D-07 ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-11 BMatP= 4.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.410D-03 0.506D-03 0.163D-01 0.111D+00 0.237D+00 0.635D+00 Coeff: -0.410D-03 0.506D-03 0.163D-01 0.111D+00 0.237D+00 0.635D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=6.92D-09 MaxDP=8.70D-07 DE=-3.64D-12 OVMax= 1.26D-06 SCF Done: E(RB3LYP) = -3496.07370750 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0075 KE= 3.470118163464D+03 PE=-2.626830826846D+04 EE= 1.025396415763D+04 Leave Link 502 at Thu Oct 23 07:09:35 2014, MaxMem= 1048576000 cpu: 1258.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 07:09:36 2014, MaxMem= 1048576000 cpu: 5.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 07:09:36 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 07:10:56 2014, MaxMem= 1048576000 cpu: 642.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.51549418D+00 1.91472100D-01-1.53190078D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008394 -0.000004210 -0.000012198 2 6 -0.000011565 -0.000005946 0.000006988 3 6 0.000000599 -0.000014782 0.000011111 4 6 0.000011371 0.000014582 -0.000006750 5 6 -0.000003604 -0.000000489 0.000004435 6 1 0.000001492 0.000000786 -0.000000272 7 1 -0.000000584 -0.000005966 -0.000001897 8 1 -0.000000054 -0.000004516 -0.000003054 9 1 0.000002534 0.000004336 -0.000003445 10 8 0.000000417 0.000002392 0.000005744 11 8 -0.000007674 0.000007407 -0.000009542 12 8 -0.000000233 0.000007298 0.000004049 13 1 -0.000003220 0.000001742 -0.000008525 14 8 -0.000016769 -0.000003085 0.000004093 15 1 0.000007811 -0.000004715 -0.000002961 16 6 -0.000011302 -0.000005837 0.000006971 17 8 0.000012398 0.000000683 -0.000005605 18 8 0.000002241 -0.000002412 -0.000004553 19 6 -0.000013739 0.000007236 0.000000071 20 1 -0.000001009 -0.000003017 0.000001793 21 1 0.000001917 -0.000001559 0.000001371 22 1 0.000000462 -0.000000416 -0.000000277 23 6 0.000006834 -0.000013263 -0.000002699 24 6 -0.000000155 -0.000008999 -0.000000382 25 6 0.000012840 -0.000008435 0.000009389 26 6 -0.000002045 0.000011218 -0.000017681 27 6 0.000006228 -0.000007511 0.000009332 28 1 -0.000004170 0.000000816 -0.000000260 29 1 0.000000683 0.000004520 -0.000003729 30 1 0.000002259 0.000002953 -0.000000480 31 1 0.000002014 0.000000061 -0.000003849 32 1 0.000002204 -0.000004810 0.000002580 33 8 -0.000007560 0.000003638 0.000003822 34 8 -0.000001890 -0.000001774 0.000009716 35 8 -0.000010824 -0.000003390 -0.000001996 36 1 0.000006353 0.000004953 -0.000000816 37 8 -0.000003737 -0.000006940 0.000002466 38 1 0.000004439 -0.000004399 0.000003096 39 6 -0.000008693 -0.000000169 -0.000006029 40 8 0.000005914 -0.000004418 -0.000000991 41 8 -0.000000227 0.000001479 0.000007704 42 6 -0.000013948 0.000024945 -0.000034683 43 6 0.000021014 0.000015309 0.000008653 44 6 -0.000005627 -0.000005798 -0.000009232 45 6 0.000000437 0.000002394 0.000001682 46 6 0.000005776 0.000006358 0.000000658 47 1 -0.000003209 -0.000003307 -0.000001041 48 1 0.000000537 0.000000713 0.000006189 49 1 0.000001895 -0.000000985 0.000001414 50 1 0.000005786 -0.000002692 0.000000661 51 1 -0.000001810 0.000000377 0.000002675 52 8 -0.000008944 -0.000012887 0.000014616 53 8 -0.000001880 -0.000017113 -0.000020069 54 8 -0.000004074 0.000005300 -0.000000121 55 1 0.000005737 0.000000365 0.000002447 56 8 0.000003310 0.000002978 -0.000006985 57 1 -0.000000861 0.000000731 0.000002506 58 6 0.000012374 -0.000028415 0.000012532 59 8 -0.000025712 0.000013858 -0.000007260 60 8 -0.000000229 0.000009926 0.000002947 61 6 -0.000001675 -0.000007529 0.000008936 62 1 -0.000001068 -0.000005470 -0.000001449 63 1 0.000005241 0.000003188 0.000000693 64 1 0.000008120 0.000005485 -0.000002020 65 6 -0.000003772 -0.000002462 0.000005357 66 6 -0.000004134 -0.000011720 -0.000021279 67 6 -0.000002805 0.000001044 -0.000000239 68 6 -0.000008728 0.000001816 -0.000002190 69 6 0.000000798 0.000011990 0.000020153 70 1 0.000000865 0.000003236 -0.000002675 71 1 -0.000001653 -0.000001534 -0.000000254 72 1 -0.000000999 0.000000012 -0.000002375 73 1 0.000004002 -0.000003964 -0.000003844 74 1 -0.000002585 0.000004981 0.000004862 75 8 0.000006114 0.000009211 0.000002433 76 8 0.000001108 0.000007860 0.000015967 77 1 0.000003167 -0.000002149 0.000000587 78 8 -0.000001823 0.000005838 0.000001940 79 1 0.000003338 -0.000002129 0.000003230 80 8 0.000007820 -0.000000075 0.000003208 81 1 -0.000000645 -0.000000211 -0.000000285 82 6 -0.000019686 0.000001461 -0.000013481 83 8 0.000006873 0.000000506 0.000004070 84 8 0.000008853 0.000006527 0.000005971 85 6 0.000001185 0.000004314 0.000002468 86 1 0.000000619 0.000000669 -0.000000096 87 1 0.000000467 0.000000601 0.000000095 88 1 0.000000413 0.000000156 -0.000000439 89 6 -0.000001611 -0.000001618 0.000001086 90 1 0.000000389 -0.000000237 -0.000000093 91 1 0.000000265 -0.000000160 -0.000000043 92 1 0.000001322 0.000000520 -0.000000949 93 19 0.000009301 0.000002742 -0.000003675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034683 RMS 0.000007278 Leave Link 716 at Thu Oct 23 07:10:57 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000040883 RMS 0.000004741 Search for a local minimum. Step number 48 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .47410D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 DE= -1.09D-07 DEPred=-8.13D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 3.99D-03 DXMaxT set to 3.45D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 ITU= 1 0 1 0 -1 -1 1 1 1 0 1 0 -1 1 0 -1 0 -1 1 1 ITU= 0 -1 0 0 0 -1 1 0 Eigenvalues --- 0.00149 0.00213 0.00263 0.00319 0.00427 Eigenvalues --- 0.00483 0.00508 0.00546 0.00623 0.00689 Eigenvalues --- 0.00744 0.00814 0.00887 0.00991 0.01061 Eigenvalues --- 0.01163 0.01205 0.01359 0.01409 0.01496 Eigenvalues --- 0.01503 0.01503 0.01520 0.01564 0.01595 Eigenvalues --- 0.01638 0.01680 0.01709 0.01726 0.01800 Eigenvalues --- 0.01886 0.01954 0.02162 0.02226 0.02265 Eigenvalues --- 0.02312 0.02416 0.02563 0.02658 0.02840 Eigenvalues --- 0.03161 0.03277 0.03285 0.03368 0.03563 Eigenvalues --- 0.03802 0.04077 0.04225 0.04292 0.04321 Eigenvalues --- 0.04366 0.04475 0.04551 0.04585 0.04661 Eigenvalues --- 0.04713 0.04725 0.04829 0.04896 0.04927 Eigenvalues --- 0.05010 0.05138 0.05208 0.05276 0.05280 Eigenvalues --- 0.05336 0.05453 0.05524 0.05644 0.05739 Eigenvalues --- 0.05816 0.05863 0.05968 0.06128 0.06138 Eigenvalues --- 0.06399 0.06414 0.06510 0.06615 0.06693 Eigenvalues --- 0.06819 0.06988 0.07013 0.07115 0.07146 Eigenvalues --- 0.07220 0.07342 0.07381 0.07459 0.07727 Eigenvalues --- 0.07749 0.07963 0.08029 0.08315 0.08773 Eigenvalues --- 0.08871 0.09214 0.09740 0.09922 0.10175 Eigenvalues --- 0.10276 0.10329 0.10378 0.10426 0.10592 Eigenvalues --- 0.10782 0.10784 0.10817 0.11120 0.11369 Eigenvalues --- 0.11501 0.11990 0.12183 0.12355 0.13273 Eigenvalues --- 0.14663 0.14881 0.15527 0.15711 0.15750 Eigenvalues --- 0.15885 0.15963 0.15975 0.15992 0.15999 Eigenvalues --- 0.16001 0.16001 0.16004 0.16014 0.16024 Eigenvalues --- 0.16031 0.16049 0.16060 0.16088 0.16108 Eigenvalues --- 0.16119 0.16199 0.16235 0.16428 0.16621 Eigenvalues --- 0.16882 0.17040 0.17515 0.18234 0.18448 Eigenvalues --- 0.18636 0.18882 0.19412 0.19489 0.19767 Eigenvalues --- 0.20018 0.20199 0.20641 0.20737 0.21108 Eigenvalues --- 0.21423 0.21837 0.22894 0.22984 0.23611 Eigenvalues --- 0.24177 0.24273 0.24667 0.24938 0.24974 Eigenvalues --- 0.25030 0.25093 0.25129 0.25242 0.25347 Eigenvalues --- 0.25474 0.25568 0.25850 0.26152 0.26223 Eigenvalues --- 0.26525 0.26655 0.26725 0.26908 0.27211 Eigenvalues --- 0.27701 0.28084 0.28599 0.29109 0.29696 Eigenvalues --- 0.30246 0.30783 0.30835 0.31289 0.31330 Eigenvalues --- 0.31460 0.31582 0.31616 0.31638 0.31725 Eigenvalues --- 0.31760 0.31852 0.31868 0.31897 0.31924 Eigenvalues --- 0.31992 0.32013 0.32074 0.32122 0.32189 Eigenvalues --- 0.32273 0.33200 0.33681 0.33918 0.34025 Eigenvalues --- 0.34055 0.34162 0.34178 0.34221 0.34228 Eigenvalues --- 0.34236 0.34273 0.34444 0.34460 0.34855 Eigenvalues --- 0.36217 0.36913 0.38196 0.39752 0.39901 Eigenvalues --- 0.40417 0.40520 0.41004 0.41514 0.41870 Eigenvalues --- 0.42255 0.42812 0.43180 0.43204 0.43368 Eigenvalues --- 0.43452 0.43662 0.43848 0.44214 0.44590 Eigenvalues --- 0.45091 0.45481 0.45626 0.45733 0.46016 Eigenvalues --- 0.46158 0.46331 0.46993 0.47420 0.49318 Eigenvalues --- 0.52472 0.53197 0.53786 0.54610 0.56617 Eigenvalues --- 0.57033 0.57645 0.57680 0.57743 0.57814 Eigenvalues --- 0.58029 0.58141 0.58188 0.58394 0.60377 Eigenvalues --- 0.65891 0.78264 0.95783 0.96139 0.97074 Eigenvalues --- 1.01855 2.29121 3.50780 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-2.10218530D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 7.94D-07 SmlDif= 1.00D-05 RMS Error= 0.1391045042D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.44748 -0.30382 -0.19236 -0.03086 0.07957 Iteration 1 RMS(Cart)= 0.00076040 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 3.25D-03 DCOld= 1.00D+10 DXMaxT= 3.45D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53929 0.00000 0.00001 0.00000 0.00001 2.53930 R2 2.58864 -0.00001 0.00000 -0.00001 -0.00001 2.58863 R3 2.85629 0.00000 0.00002 0.00000 0.00001 2.85631 R4 2.87818 0.00000 -0.00002 0.00000 -0.00001 2.87817 R5 2.06568 -0.00001 0.00000 -0.00001 -0.00001 2.06567 R6 2.72110 0.00000 0.00000 0.00001 0.00001 2.72111 R7 2.64125 0.00001 0.00000 0.00000 -0.00001 2.64124 R8 2.92671 0.00000 -0.00001 0.00000 -0.00001 2.92669 R9 2.07172 0.00000 0.00000 0.00000 0.00000 2.07171 R10 2.70878 0.00001 0.00001 0.00002 0.00003 2.70881 R11 2.84513 0.00000 -0.00001 0.00000 -0.00001 2.84512 R12 2.07702 0.00000 0.00000 -0.00001 -0.00001 2.07700 R13 2.69168 0.00001 0.00001 0.00001 0.00002 2.69171 R14 2.04887 0.00000 0.00000 0.00000 -0.00001 2.04887 R15 2.73978 0.00002 0.00001 0.00001 0.00002 2.73981 R16 1.83327 0.00001 -0.00001 0.00000 0.00000 1.83327 R17 1.83327 0.00000 0.00000 0.00001 0.00001 1.83328 R18 2.53376 0.00000 0.00002 -0.00001 0.00001 2.53377 R19 2.28715 0.00000 0.00000 0.00000 0.00001 2.28716 R20 2.71908 0.00001 0.00000 0.00001 0.00001 2.71909 R21 2.06156 0.00000 0.00000 -0.00001 0.00000 2.06156 R22 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R23 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R24 2.93766 0.00000 0.00001 0.00000 0.00001 2.93766 R25 2.06482 0.00000 0.00001 0.00000 0.00000 2.06482 R26 2.68509 0.00000 -0.00002 0.00001 -0.00001 2.68509 R27 2.90245 0.00000 -0.00001 0.00001 0.00000 2.90245 R28 2.91985 0.00000 0.00000 -0.00001 -0.00001 2.91984 R29 2.06286 0.00000 0.00001 0.00000 0.00001 2.06287 R30 2.71356 0.00000 -0.00002 0.00002 0.00000 2.71356 R31 2.62446 0.00001 -0.00001 0.00001 0.00000 2.62446 R32 2.91531 0.00001 0.00002 0.00002 0.00003 2.91534 R33 2.06511 0.00000 0.00001 0.00000 0.00001 2.06512 R34 2.67841 -0.00001 -0.00001 -0.00002 -0.00002 2.67839 R35 2.89694 0.00000 -0.00001 -0.00001 -0.00002 2.89692 R36 2.08456 0.00000 0.00000 0.00000 -0.00001 2.08455 R37 2.67536 0.00001 0.00001 0.00002 0.00003 2.67538 R38 2.07014 0.00000 0.00000 0.00000 0.00000 2.07014 R39 2.74439 0.00002 0.00004 0.00002 0.00005 2.74445 R40 1.83586 0.00000 0.00000 0.00000 0.00000 1.83585 R41 1.83906 0.00001 0.00000 0.00001 0.00000 1.83906 R42 2.51200 0.00000 0.00001 0.00000 0.00000 2.51200 R43 2.30450 0.00000 0.00001 0.00000 0.00001 2.30451 R44 2.73461 0.00000 0.00000 0.00000 0.00000 2.73461 R45 2.90984 0.00000 -0.00002 -0.00001 -0.00004 2.90980 R46 2.07613 0.00000 -0.00001 0.00000 -0.00001 2.07612 R47 2.67074 0.00001 0.00002 0.00003 0.00004 2.67078 R48 2.90645 0.00000 -0.00001 0.00000 -0.00001 2.90644 R49 2.88818 0.00000 0.00000 0.00000 0.00000 2.88819 R50 2.06870 0.00000 0.00001 0.00000 0.00002 2.06872 R51 2.73664 0.00000 -0.00003 0.00001 -0.00002 2.73662 R52 2.63288 -0.00001 -0.00001 -0.00001 -0.00002 2.63285 R53 2.92485 0.00000 0.00000 0.00000 0.00000 2.92485 R54 2.07520 0.00000 0.00001 0.00000 0.00000 2.07521 R55 2.68381 0.00000 0.00000 0.00001 0.00001 2.68383 R56 2.91440 0.00000 -0.00003 0.00000 -0.00002 2.91438 R57 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 R58 2.66174 0.00000 0.00000 0.00000 0.00000 2.66174 R59 2.06362 -0.00001 0.00001 -0.00001 0.00000 2.06362 R60 2.72920 0.00001 -0.00001 0.00001 -0.00001 2.72919 R61 1.83735 0.00001 0.00000 0.00001 0.00001 1.83736 R62 1.83573 0.00000 0.00000 0.00000 0.00000 1.83573 R63 2.49099 0.00000 0.00006 -0.00002 0.00004 2.49103 R64 2.32534 0.00000 0.00000 0.00000 0.00000 2.32534 R65 6.73158 0.00000 -0.00046 0.00017 -0.00029 6.73129 R66 2.76687 0.00001 -0.00001 0.00002 0.00001 2.76688 R67 4.89573 -0.00001 0.00001 -0.00021 -0.00020 4.89553 R68 2.05727 0.00000 0.00001 0.00000 0.00001 2.05729 R69 2.05739 0.00000 0.00001 -0.00001 0.00000 2.05739 R70 2.05898 0.00000 -0.00002 0.00000 -0.00003 2.05895 R71 2.89424 -0.00001 -0.00001 -0.00002 -0.00003 2.89421 R72 2.08237 0.00000 0.00000 -0.00001 -0.00001 2.08236 R73 2.68741 0.00000 0.00003 0.00002 0.00005 2.68746 R74 2.88882 0.00000 0.00000 0.00000 0.00001 2.88883 R75 2.90836 0.00000 0.00003 0.00000 0.00003 2.90840 R76 2.06876 0.00000 0.00000 0.00000 0.00000 2.06876 R77 2.67850 -0.00001 -0.00002 -0.00001 -0.00003 2.67847 R78 2.67376 0.00001 0.00000 0.00002 0.00002 2.67378 R79 2.91804 0.00000 0.00000 0.00000 0.00000 2.91804 R80 2.06878 0.00000 0.00001 0.00000 0.00001 2.06878 R81 2.66380 0.00000 0.00000 0.00001 0.00001 2.66381 R82 2.90849 0.00000 -0.00001 -0.00001 -0.00002 2.90847 R83 2.07149 0.00000 0.00001 -0.00001 0.00000 2.07149 R84 2.67239 -0.00001 0.00000 -0.00001 -0.00001 2.67238 R85 2.06796 0.00000 0.00001 0.00000 0.00001 2.06797 R86 1.83407 0.00000 0.00000 0.00001 0.00000 1.83407 R87 1.83797 0.00000 0.00000 0.00001 0.00000 1.83797 R88 1.84176 0.00000 -0.00001 0.00000 -0.00001 1.84176 R89 2.51874 0.00000 0.00002 0.00001 0.00003 2.51877 R90 2.29906 -0.00001 -0.00001 -0.00001 -0.00002 2.29904 R91 2.72541 0.00000 0.00000 0.00000 0.00000 2.72540 R92 2.06492 0.00000 0.00000 0.00000 0.00000 2.06492 R93 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R94 2.05850 0.00000 0.00000 0.00000 0.00000 2.05850 R95 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R96 2.05721 0.00000 0.00000 0.00000 0.00000 2.05721 R97 2.06524 0.00000 0.00000 0.00000 0.00000 2.06524 A1 2.14311 0.00000 0.00001 0.00000 0.00001 2.14312 A2 2.20628 0.00000 -0.00005 0.00002 -0.00003 2.20625 A3 1.92690 0.00000 0.00003 -0.00002 0.00001 1.92691 A4 1.91305 0.00000 0.00001 0.00002 0.00003 1.91308 A5 1.90580 0.00000 0.00002 0.00000 0.00002 1.90582 A6 1.97303 0.00000 -0.00003 0.00001 -0.00003 1.97300 A7 1.89113 0.00000 -0.00004 0.00001 -0.00003 1.89110 A8 1.94893 0.00000 0.00001 -0.00001 0.00000 1.94893 A9 1.82825 0.00000 0.00004 -0.00004 0.00000 1.82825 A10 1.87970 0.00000 0.00002 0.00002 0.00004 1.87974 A11 1.90777 0.00000 -0.00001 0.00000 -0.00002 1.90775 A12 1.88911 0.00000 -0.00001 0.00001 0.00000 1.88911 A13 1.89586 0.00000 -0.00001 0.00001 0.00000 1.89585 A14 1.95150 0.00000 0.00000 -0.00001 0.00000 1.95149 A15 1.93865 0.00000 0.00001 -0.00002 -0.00001 1.93864 A16 1.93658 0.00000 -0.00001 0.00002 0.00001 1.93659 A17 1.88174 0.00000 -0.00002 0.00000 -0.00001 1.88172 A18 1.91618 0.00000 0.00004 0.00002 0.00005 1.91624 A19 1.91098 0.00000 0.00002 0.00001 0.00003 1.91101 A20 1.96702 0.00000 -0.00003 -0.00001 -0.00004 1.96699 A21 1.84740 0.00000 -0.00001 -0.00004 -0.00005 1.84735 A22 2.13251 0.00000 0.00000 0.00001 0.00001 2.13252 A23 2.09297 0.00000 0.00000 0.00001 0.00001 2.09298 A24 2.05713 0.00000 0.00000 -0.00002 -0.00002 2.05711 A25 2.00730 0.00000 -0.00002 -0.00002 -0.00004 2.00726 A26 2.07468 0.00001 -0.00006 0.00002 -0.00003 2.07465 A27 1.88184 0.00001 -0.00002 0.00001 -0.00001 1.88184 A28 1.89941 -0.00001 -0.00002 -0.00002 -0.00004 1.89937 A29 2.09958 0.00001 0.00001 0.00005 0.00006 2.09964 A30 2.08349 -0.00001 0.00000 -0.00003 -0.00003 2.08346 A31 2.09873 0.00000 -0.00002 -0.00002 -0.00003 2.09869 A32 2.17121 0.00001 -0.00006 0.00002 -0.00004 2.17117 A33 1.84371 0.00000 -0.00001 -0.00005 -0.00006 1.84364 A34 1.95190 0.00000 -0.00001 -0.00001 -0.00002 1.95188 A35 1.92113 0.00000 0.00004 0.00005 0.00009 1.92122 A36 1.91871 0.00000 -0.00001 0.00000 -0.00001 1.91871 A37 1.90721 0.00000 -0.00001 0.00000 -0.00002 1.90719 A38 1.91953 0.00000 0.00000 0.00001 0.00001 1.91954 A39 1.88392 0.00000 0.00002 -0.00002 0.00001 1.88393 A40 1.96962 0.00000 0.00001 -0.00001 0.00000 1.96962 A41 1.94766 -0.00001 -0.00001 0.00000 -0.00001 1.94765 A42 1.84293 0.00000 0.00000 0.00001 0.00001 1.84294 A43 1.88290 0.00000 0.00000 -0.00002 -0.00003 1.88287 A44 1.93110 0.00001 -0.00002 0.00003 0.00001 1.93111 A45 1.90981 0.00000 -0.00002 -0.00003 -0.00005 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0.00000 -0.00002 0.00002 0.00000 3.00371 D167 -1.21847 0.00000 -0.00003 0.00005 0.00002 -1.21846 D168 -1.50579 0.00000 0.00000 -0.00007 -0.00007 -1.50586 D169 0.56751 0.00000 -0.00001 -0.00004 -0.00004 0.56747 D170 2.69417 0.00000 0.00000 -0.00005 -0.00006 2.69411 D171 2.77143 0.00000 0.00004 -0.00007 -0.00003 2.77140 D172 -1.43845 0.00000 0.00004 -0.00004 0.00000 -1.43845 D173 0.68820 0.00000 0.00004 -0.00005 -0.00001 0.68819 D174 0.73346 0.00000 0.00004 -0.00004 0.00001 0.73347 D175 2.80676 0.00000 0.00004 0.00000 0.00004 2.80680 D176 -1.34977 0.00000 0.00004 -0.00002 0.00003 -1.34974 D177 1.59982 0.00000 -0.00009 -0.00004 -0.00013 1.59969 D178 -0.62064 0.00000 -0.00014 -0.00008 -0.00021 -0.62085 D179 -2.66656 0.00000 -0.00014 -0.00005 -0.00020 -2.66675 D180 2.14921 0.00000 0.00019 0.00014 0.00033 2.14954 D181 -2.03778 0.00000 0.00018 0.00015 0.00033 -2.03745 D182 0.05883 0.00000 0.00024 0.00020 0.00044 0.05927 D183 -0.09097 0.00000 0.00043 -0.00021 0.00022 -0.09075 D184 2.99774 0.00001 0.00037 -0.00012 0.00025 2.99799 D185 2.53692 0.00000 0.00025 -0.00012 0.00013 2.53704 D186 1.23684 0.00000 -0.00030 0.00043 0.00013 1.23697 D187 -2.95904 0.00000 -0.00032 0.00042 0.00010 -2.95894 D188 -0.91469 0.00001 -0.00026 0.00046 0.00020 -0.91449 D189 -3.08015 0.00001 -0.00006 0.00004 -0.00003 -3.08018 D190 1.12955 0.00000 -0.00011 0.00001 -0.00010 1.12944 D191 -0.99403 0.00000 -0.00011 -0.00001 -0.00013 -0.99416 D192 1.09932 0.00000 -0.00006 0.00002 -0.00003 1.09929 D193 -0.97416 0.00000 -0.00011 0.00000 -0.00011 -0.97428 D194 -3.09774 0.00000 -0.00011 -0.00003 -0.00014 -3.09788 D195 -1.03837 0.00001 -0.00002 0.00007 0.00005 -1.03832 D196 -3.11186 0.00000 -0.00007 0.00004 -0.00003 -3.11189 D197 1.04775 0.00000 -0.00007 0.00002 -0.00006 1.04769 D198 1.03440 0.00000 0.00007 -0.00003 0.00004 1.03445 D199 -1.05030 0.00000 0.00005 -0.00005 0.00000 -1.05031 D200 -3.08983 -0.00001 0.00005 -0.00008 -0.00003 -3.08986 D201 2.76044 0.00000 0.00034 0.00029 0.00062 2.76106 D202 -0.43233 0.00000 0.00029 0.00028 0.00057 -0.43176 D203 -1.46959 0.00000 0.00039 0.00031 0.00070 -1.46889 D204 1.62083 0.00000 0.00035 0.00030 0.00065 1.62148 D205 0.60191 0.00000 0.00037 0.00033 0.00070 0.60261 D206 -2.59086 0.00000 0.00033 0.00032 0.00064 -2.59021 D207 2.96624 0.00000 -0.00009 -0.00004 -0.00012 2.96611 D208 0.90171 0.00000 -0.00009 -0.00003 -0.00011 0.90159 D209 -1.12078 0.00000 -0.00009 -0.00005 -0.00014 -1.12092 D210 0.93356 0.00000 -0.00010 -0.00004 -0.00014 0.93342 D211 -1.13097 0.00000 -0.00010 -0.00003 -0.00013 -1.13110 D212 3.12972 0.00000 -0.00011 -0.00005 -0.00016 3.12957 D213 -1.21281 0.00000 -0.00009 -0.00010 -0.00019 -1.21300 D214 3.00584 0.00000 -0.00009 -0.00009 -0.00018 3.00567 D215 0.98335 0.00000 -0.00010 -0.00011 -0.00020 0.98315 D216 -1.01866 0.00000 0.00004 0.00005 0.00009 -1.01857 D217 -3.11216 0.00000 0.00004 0.00006 0.00011 -3.11205 D218 1.06714 0.00000 0.00003 0.00008 0.00012 1.06726 D219 -2.91308 0.00000 -0.00009 -0.00004 -0.00013 -2.91320 D220 -0.81591 0.00000 -0.00011 -0.00009 -0.00020 -0.81611 D221 1.22072 0.00000 -0.00011 -0.00008 -0.00019 1.22053 D222 -0.88501 0.00000 0.00008 0.00002 0.00009 -0.88492 D223 1.17649 0.00000 0.00005 0.00001 0.00007 1.17656 D224 -3.06598 0.00000 0.00004 0.00001 0.00005 -3.06593 D225 1.17266 0.00000 0.00008 0.00001 0.00009 1.17275 D226 -3.04902 0.00000 0.00006 0.00001 0.00006 -3.04896 D227 -1.00831 0.00000 0.00005 0.00000 0.00005 -1.00826 D228 -3.05530 0.00000 0.00009 0.00002 0.00011 -3.05518 D229 -0.99379 0.00000 0.00007 0.00002 0.00009 -0.99371 D230 1.04692 0.00000 0.00006 0.00002 0.00007 1.04699 D231 -0.87921 0.00000 0.00041 0.00015 0.00056 -0.87865 D232 1.28841 0.00000 0.00042 0.00015 0.00057 1.28899 D233 -2.91791 0.00000 0.00042 0.00014 0.00056 -2.91735 D234 -1.16548 0.00000 0.00006 0.00003 0.00010 -1.16539 D235 0.91084 0.00000 0.00003 0.00001 0.00004 0.91088 D236 3.03002 0.00000 0.00001 0.00001 0.00002 3.03005 D237 3.05471 0.00000 0.00009 0.00003 0.00012 3.05484 D238 -1.15215 0.00000 0.00005 0.00001 0.00006 -1.15208 D239 0.96703 0.00000 0.00004 0.00001 0.00005 0.96708 D240 1.02835 0.00000 0.00006 0.00003 0.00010 1.02845 D241 3.10468 0.00000 0.00003 0.00001 0.00004 3.10472 D242 -1.05933 0.00000 0.00001 0.00001 0.00002 -1.05930 D243 1.36547 0.00000 -0.00001 0.00004 0.00004 1.36550 D244 -0.80323 0.00000 -0.00002 0.00004 0.00002 -0.80321 D245 -2.85296 0.00000 -0.00003 0.00004 0.00001 -2.85295 D246 3.10883 0.00000 -0.00003 0.00001 -0.00001 3.10881 D247 0.01930 0.00000 0.00002 0.00002 0.00004 0.01934 D248 -1.05408 0.00000 0.00001 0.00001 0.00002 -1.05406 D249 1.05593 0.00000 0.00001 0.00000 0.00001 1.05594 D250 3.14085 0.00000 0.00001 0.00001 0.00001 3.14087 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003246 0.001800 NO RMS Displacement 0.000760 0.001200 YES Predicted change in Energy=-5.012181D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 07:10:57 2014, MaxMem= 1048576000 cpu: 3.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.520185 0.477235 1.907705 2 6 0 -4.751677 -0.513789 -0.232831 3 6 0 -6.087289 0.198779 -0.400466 4 6 0 -6.811547 0.169737 0.968184 5 6 0 -5.851056 0.455140 2.091908 6 1 0 -6.698258 -0.343647 -1.131474 7 1 0 -7.594842 0.940556 0.950546 8 1 0 -6.262570 0.612748 3.082532 9 1 0 -4.918221 -1.514217 0.174954 10 8 0 -3.934702 0.223963 0.695462 11 8 0 -4.001954 -0.555299 -1.411691 12 8 0 -5.828862 1.539132 -0.837975 13 1 0 -6.682840 1.961889 -1.020018 14 8 0 -7.491195 -1.071808 1.127965 15 1 0 -6.950141 -1.655806 1.682364 16 6 0 -3.467475 0.606496 2.984600 17 8 0 -3.662358 1.428298 4.025966 18 8 0 -2.473620 -0.081986 2.928949 19 6 0 -4.557760 2.554591 4.016222 20 1 0 -4.053463 3.336009 4.586484 21 1 0 -4.758792 2.905064 3.001243 22 1 0 -5.495551 2.292872 4.513736 23 6 0 -2.564324 -1.533067 -3.089852 24 6 0 -0.931072 -0.749700 -1.495188 25 6 0 -1.400014 -1.652440 -0.332204 26 6 0 -2.556215 -2.543685 -0.831108 27 6 0 -3.451074 -1.823932 -1.846598 28 1 0 -2.609709 -2.404818 -3.747035 29 1 0 -1.767052 -1.019549 0.479566 30 1 0 -2.101424 -3.379262 -1.389501 31 1 0 -4.284050 -2.475256 -2.132926 32 1 0 -1.473506 0.197010 -1.461281 33 8 0 -1.190972 -1.372497 -2.762682 34 8 0 0.438717 -0.533482 -1.419674 35 8 0 -0.388791 -2.453101 0.255357 36 1 0 0.160283 -2.839052 -0.447037 37 8 0 -3.339776 -3.047895 0.234800 38 1 0 -2.720368 -3.384285 0.905821 39 6 0 -3.078321 -0.320028 -3.879387 40 8 0 -3.926647 -0.702815 -4.828513 41 8 0 -2.754350 0.835410 -3.662200 42 6 0 1.322423 1.681636 -0.995255 43 6 0 3.233589 0.174217 -0.652746 44 6 0 3.457658 0.314619 -2.158062 45 6 0 2.134209 0.290580 -2.960233 46 6 0 0.923817 0.665087 -2.080948 47 1 0 1.645150 2.597682 -1.508775 48 1 0 4.079106 -0.526732 -2.492528 49 1 0 2.247806 1.071042 -3.719978 50 1 0 0.126461 1.077821 -2.702548 51 1 0 2.808749 -0.801472 -0.395936 52 8 0 2.357309 1.213750 -0.154093 53 8 0 4.465700 0.356357 -0.028356 54 8 0 4.066427 1.568017 -2.432683 55 1 0 4.831687 1.646257 -1.838039 56 8 0 1.906247 -0.918955 -3.645080 57 1 0 1.393029 -1.492973 -3.052813 58 6 0 0.054666 2.068776 -0.215243 59 8 0 -0.209774 1.714880 1.026720 60 8 0 -0.793338 2.715612 -0.828973 61 6 0 0.559128 0.815433 1.889030 62 1 0 1.494893 1.282732 2.190985 63 1 0 -0.105589 0.658258 2.736829 64 1 0 0.735655 -0.129243 1.375662 65 6 0 5.832448 -1.140164 1.290451 66 6 0 7.350910 0.586356 1.885996 67 6 0 6.239910 1.648492 1.964995 68 6 0 4.882306 0.980226 2.272828 69 6 0 4.634499 -0.185972 1.299491 70 1 0 5.910914 -1.594666 2.291217 71 1 0 6.172640 2.137028 0.987604 72 1 0 4.920775 0.574356 3.290380 73 1 0 3.729945 -0.731058 1.586209 74 1 0 8.274413 1.025806 1.495506 75 8 0 7.039421 -0.456165 0.977646 76 8 0 7.531857 0.108633 3.205463 77 1 0 8.355012 -0.404549 3.237484 78 8 0 6.583624 2.655664 2.889395 79 1 0 6.845222 2.201065 3.708467 80 8 0 3.807489 1.899170 2.260244 81 1 0 3.583507 2.070762 1.327363 82 6 0 5.628078 -2.285786 0.299129 83 8 0 6.780020 -2.843426 -0.073200 84 8 0 4.529297 -2.669609 -0.055088 85 6 0 6.672441 -3.962073 -0.977111 86 1 0 6.094972 -4.767972 -0.517691 87 1 0 6.186684 -3.653108 -1.905800 88 1 0 7.697458 -4.278948 -1.165617 89 6 0 -4.490753 0.334931 -5.664542 90 1 0 -3.691177 0.902823 -6.144121 91 1 0 -5.093180 -0.189282 -6.404404 92 1 0 -5.113484 1.003560 -5.064940 93 19 0 -3.274794 2.316379 -1.456842 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0859814 0.0296208 0.0263700 Leave Link 202 at Thu Oct 23 07:10:57 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9048.0819604827 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 07:10:57 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 758 771 785 791 794 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 07:11:00 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 07:11:00 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= -0.000065 -0.000001 0.000041 Rot= 1.000000 -0.000002 -0.000003 -0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 07:11:02 2014, MaxMem= 1048576000 cpu: 17.6 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07370539043 DIIS: error= 2.23D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07370539043 IErMin= 1 ErrMin= 2.23D-05 ErrMax= 2.23D-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= 0.879 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=1.54D-04 OVMax= 1.64D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.06D-06 CP: 1.00D+00 E= -3496.07370753095 Delta-E= -0.000002140525 Rises=F Damp=F DIIS: error= 2.83D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07370753095 IErMin= 2 ErrMin= 2.83D-06 ErrMax= 2.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 1.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.637D-01 0.106D+01 Coeff: -0.637D-01 0.106D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=3.58D-07 MaxDP=2.41D-05 DE=-2.14D-06 OVMax= 4.01D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.12D-07 CP: 1.00D+00 1.08D+00 E= -3496.07370753577 Delta-E= -0.000000004820 Rises=F Damp=F DIIS: error= 4.37D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07370753577 IErMin= 2 ErrMin= 2.83D-06 ErrMax= 4.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-08 BMatP= 1.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.481D-01 0.644D+00 0.404D+00 Coeff: -0.481D-01 0.644D+00 0.404D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.98D-07 MaxDP=2.51D-05 DE=-4.82D-09 OVMax= 3.63D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.15D-07 CP: 1.00D+00 1.10D+00 4.87D-01 E= -3496.07370755747 Delta-E= -0.000000021702 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07370755747 IErMin= 4 ErrMin= 1.61D-06 ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-09 BMatP= 1.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-01 0.217D+00 0.237D+00 0.564D+00 Coeff: -0.179D-01 0.217D+00 0.237D+00 0.564D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=5.99D-08 MaxDP=8.65D-06 DE=-2.17D-08 OVMax= 1.29D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.56D-08 CP: 1.00D+00 1.10D+00 5.48D-01 7.08D-01 E= -3496.07370755835 Delta-E= -0.000000000875 Rises=F Damp=F DIIS: error= 6.15D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07370755835 IErMin= 5 ErrMin= 6.15D-07 ErrMax= 6.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-10 BMatP= 2.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.556D-02 0.603D-01 0.104D+00 0.369D+00 0.473D+00 Coeff: -0.556D-02 0.603D-01 0.104D+00 0.369D+00 0.473D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.41D-08 MaxDP=3.01D-06 DE=-8.75D-10 OVMax= 3.93D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.26D-08 CP: 1.00D+00 1.10D+00 5.59D-01 7.82D-01 5.98D-01 E= -3496.07370755860 Delta-E= -0.000000000255 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07370755860 IErMin= 6 ErrMin= 1.09D-07 ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-11 BMatP= 4.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D-03-0.143D-02 0.172D-01 0.971D-01 0.215D+00 0.673D+00 Coeff: -0.213D-03-0.143D-02 0.172D-01 0.971D-01 0.215D+00 0.673D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=6.64D-09 MaxDP=6.56D-07 DE=-2.55D-10 OVMax= 1.22D-06 SCF Done: E(RB3LYP) = -3496.07370756 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0075 KE= 3.470118106270D+03 PE=-2.626816770926D+04 EE= 1.025389393495D+04 Leave Link 502 at Thu Oct 23 07:13:40 2014, MaxMem= 1048576000 cpu: 1257.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 07:13:41 2014, MaxMem= 1048576000 cpu: 5.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 07:13:41 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 07:15:01 2014, MaxMem= 1048576000 cpu: 639.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.51390134D+00 1.92078669D-01-1.53288108D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001374 0.000002487 0.000004915 2 6 -0.000004516 -0.000002528 0.000000785 3 6 0.000001059 -0.000009527 0.000005196 4 6 0.000003479 0.000008523 -0.000005192 5 6 0.000003229 0.000000618 0.000001674 6 1 0.000001289 0.000001576 -0.000000579 7 1 -0.000000489 -0.000004160 -0.000000577 8 1 -0.000000812 -0.000003250 -0.000001747 9 1 0.000000009 0.000001135 -0.000001706 10 8 0.000000024 0.000004043 0.000002695 11 8 -0.000006157 -0.000006884 -0.000004026 12 8 0.000001026 0.000001873 0.000004322 13 1 -0.000002567 0.000001946 -0.000005438 14 8 -0.000009817 0.000001678 0.000003861 15 1 0.000005935 -0.000006113 -0.000003331 16 6 -0.000007559 -0.000006996 0.000011111 17 8 0.000004302 -0.000003429 -0.000013751 18 8 0.000004028 0.000000649 -0.000005797 19 6 -0.000008596 0.000007683 0.000002098 20 1 -0.000000754 -0.000002486 -0.000000234 21 1 -0.000000135 -0.000002275 0.000000570 22 1 0.000000239 -0.000001906 -0.000000152 23 6 -0.000005617 -0.000016558 -0.000005402 24 6 -0.000009595 -0.000010503 0.000006990 25 6 0.000003654 -0.000002894 0.000005774 26 6 0.000004571 0.000002699 -0.000008237 27 6 0.000006469 0.000000792 0.000002965 28 1 -0.000002328 0.000000796 0.000002104 29 1 0.000001238 0.000001555 -0.000004025 30 1 0.000000485 0.000000754 -0.000002053 31 1 0.000000586 0.000001833 -0.000004404 32 1 0.000006071 -0.000002379 0.000001336 33 8 -0.000002366 0.000006201 0.000000844 34 8 0.000006822 0.000006400 0.000000413 35 8 -0.000003874 -0.000003384 -0.000000095 36 1 0.000005792 0.000002392 0.000000493 37 8 -0.000002247 -0.000002437 -0.000002877 38 1 0.000004067 0.000000074 0.000002312 39 6 0.000000994 0.000005004 -0.000010656 40 8 0.000005520 -0.000002993 0.000004199 41 8 -0.000000581 -0.000001242 0.000003624 42 6 -0.000004798 0.000012187 -0.000009300 43 6 0.000009107 -0.000007108 -0.000002469 44 6 -0.000003293 -0.000003706 -0.000005813 45 6 0.000007728 0.000002972 -0.000005213 46 6 -0.000003862 -0.000002051 0.000004427 47 1 -0.000000081 -0.000002561 -0.000000600 48 1 -0.000000449 0.000002649 0.000005123 49 1 -0.000001026 -0.000000119 0.000001652 50 1 0.000005532 -0.000001547 0.000001281 51 1 -0.000002254 0.000004073 -0.000000363 52 8 -0.000006607 0.000000916 0.000009204 53 8 -0.000007139 0.000005984 -0.000008269 54 8 -0.000002865 0.000004431 -0.000001474 55 1 0.000004042 0.000000751 0.000000802 56 8 0.000002922 0.000001113 -0.000001029 57 1 -0.000001272 -0.000000865 -0.000000078 58 6 -0.000004084 -0.000008192 0.000021034 59 8 -0.000001562 0.000005041 -0.000023513 60 8 -0.000003135 0.000005603 -0.000003349 61 6 0.000001020 0.000004308 0.000016337 62 1 -0.000004080 -0.000003767 -0.000001905 63 1 0.000004611 -0.000002646 0.000000156 64 1 0.000000461 -0.000003431 -0.000003119 65 6 0.000003188 0.000002025 0.000001041 66 6 0.000000199 0.000000929 -0.000017838 67 6 0.000000504 -0.000002795 -0.000000066 68 6 -0.000002783 0.000002938 0.000001436 69 6 0.000001497 -0.000003544 0.000015571 70 1 0.000000854 0.000001624 -0.000001280 71 1 -0.000001154 -0.000000680 0.000001407 72 1 -0.000001402 -0.000000388 -0.000002274 73 1 0.000003482 0.000000182 -0.000001008 74 1 -0.000001283 0.000002532 0.000003382 75 8 -0.000002788 0.000001322 0.000005343 76 8 -0.000004004 0.000003024 0.000011978 77 1 0.000002666 -0.000000175 -0.000000207 78 8 0.000001225 0.000003156 -0.000002800 79 1 -0.000000743 -0.000000383 0.000004600 80 8 0.000004775 -0.000001350 0.000001407 81 1 -0.000003244 0.000002965 -0.000002947 82 6 -0.000000143 -0.000001527 -0.000003471 83 8 -0.000000831 0.000004932 0.000003884 84 8 0.000001162 -0.000000530 0.000001846 85 6 0.000001609 0.000002628 0.000000466 86 1 0.000000784 0.000001023 0.000000230 87 1 0.000000620 0.000000696 0.000000180 88 1 0.000000497 0.000000826 0.000000015 89 6 -0.000001045 -0.000000763 0.000001509 90 1 0.000000471 -0.000000303 -0.000000329 91 1 0.000000653 -0.000000674 0.000000090 92 1 0.000000983 0.000000024 -0.000000524 93 19 0.000001084 -0.000000514 -0.000003167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023513 RMS 0.000004774 Leave Link 716 at Thu Oct 23 07:15:01 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028102 RMS 0.000003514 Search for a local minimum. Step number 49 out of a maximum of 529 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .35136D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 DE= -5.69D-08 DEPred=-5.01D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 4.18D-03 DXMaxT set to 3.45D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 1 0 1 0 -1 -1 1 1 1 0 1 0 -1 1 0 -1 0 -1 1 ITU= 1 0 -1 0 0 0 -1 1 0 Eigenvalues --- 0.00147 0.00219 0.00265 0.00317 0.00430 Eigenvalues --- 0.00468 0.00505 0.00527 0.00616 0.00691 Eigenvalues --- 0.00743 0.00817 0.00881 0.00987 0.01058 Eigenvalues --- 0.01157 0.01194 0.01356 0.01394 0.01488 Eigenvalues --- 0.01503 0.01503 0.01519 0.01561 0.01591 Eigenvalues --- 0.01639 0.01674 0.01709 0.01727 0.01781 Eigenvalues --- 0.01884 0.01967 0.02141 0.02229 0.02266 Eigenvalues --- 0.02291 0.02420 0.02535 0.02648 0.02840 Eigenvalues --- 0.03179 0.03200 0.03286 0.03372 0.03543 Eigenvalues --- 0.03804 0.04062 0.04223 0.04288 0.04328 Eigenvalues --- 0.04347 0.04481 0.04561 0.04589 0.04670 Eigenvalues --- 0.04704 0.04766 0.04841 0.04904 0.04929 Eigenvalues --- 0.05014 0.05134 0.05210 0.05258 0.05290 Eigenvalues --- 0.05343 0.05451 0.05522 0.05634 0.05745 Eigenvalues --- 0.05809 0.05861 0.05982 0.06130 0.06158 Eigenvalues --- 0.06400 0.06458 0.06507 0.06612 0.06650 Eigenvalues --- 0.06825 0.06988 0.07010 0.07081 0.07140 Eigenvalues --- 0.07230 0.07334 0.07365 0.07460 0.07728 Eigenvalues --- 0.07758 0.07936 0.08044 0.08312 0.08755 Eigenvalues --- 0.08873 0.09205 0.09739 0.09930 0.10176 Eigenvalues --- 0.10296 0.10328 0.10365 0.10426 0.10568 Eigenvalues --- 0.10782 0.10784 0.10816 0.11159 0.11378 Eigenvalues --- 0.11500 0.12006 0.12133 0.12384 0.13281 Eigenvalues --- 0.14647 0.14885 0.15505 0.15714 0.15746 Eigenvalues --- 0.15891 0.15957 0.15983 0.15996 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16016 0.16027 Eigenvalues --- 0.16032 0.16051 0.16060 0.16090 0.16109 Eigenvalues --- 0.16131 0.16200 0.16233 0.16473 0.16500 Eigenvalues --- 0.16928 0.17042 0.17529 0.18248 0.18439 Eigenvalues --- 0.18615 0.18817 0.19396 0.19525 0.19785 Eigenvalues --- 0.20008 0.20200 0.20635 0.20845 0.21122 Eigenvalues --- 0.21823 0.22409 0.22846 0.23074 0.23585 Eigenvalues --- 0.24168 0.24304 0.24684 0.24923 0.24974 Eigenvalues --- 0.25029 0.25108 0.25141 0.25209 0.25345 Eigenvalues --- 0.25464 0.25528 0.25849 0.26165 0.26263 Eigenvalues --- 0.26512 0.26661 0.26720 0.26916 0.27211 Eigenvalues --- 0.27447 0.28232 0.28575 0.29099 0.29761 Eigenvalues --- 0.30420 0.30782 0.30868 0.31299 0.31348 Eigenvalues --- 0.31464 0.31588 0.31615 0.31637 0.31734 Eigenvalues --- 0.31755 0.31858 0.31870 0.31904 0.31922 Eigenvalues --- 0.31992 0.32016 0.32081 0.32123 0.32162 Eigenvalues --- 0.32256 0.33272 0.33681 0.33925 0.34026 Eigenvalues --- 0.34050 0.34162 0.34178 0.34223 0.34228 Eigenvalues --- 0.34240 0.34263 0.34443 0.34460 0.35244 Eigenvalues --- 0.36177 0.37023 0.38379 0.39627 0.39833 Eigenvalues --- 0.40146 0.40692 0.40982 0.41396 0.41803 Eigenvalues --- 0.41934 0.42803 0.43183 0.43209 0.43376 Eigenvalues --- 0.43459 0.43668 0.43832 0.44107 0.44744 Eigenvalues --- 0.45105 0.45576 0.45652 0.45720 0.45940 Eigenvalues --- 0.46120 0.46739 0.46954 0.47475 0.49443 Eigenvalues --- 0.52571 0.53342 0.53916 0.54737 0.56632 Eigenvalues --- 0.56987 0.57621 0.57705 0.57813 0.57953 Eigenvalues --- 0.58001 0.58091 0.58157 0.58300 0.59421 Eigenvalues --- 0.65580 0.78318 0.95959 0.96574 0.97208 Eigenvalues --- 1.02014 2.29396 3.49722 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-1.02910565D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.47D-07 SmlDif= 1.00D-05 RMS Error= 0.8076691329D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.13004 0.02329 -0.23422 0.01096 0.06992 Iteration 1 RMS(Cart)= 0.00037608 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= 3.45D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53930 0.00000 0.00000 -0.00001 0.00000 2.53930 R2 2.58863 0.00000 -0.00001 0.00001 0.00000 2.58863 R3 2.85631 -0.00001 0.00000 -0.00001 -0.00001 2.85630 R4 2.87817 0.00000 0.00000 0.00000 0.00000 2.87817 R5 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R6 2.72111 0.00000 0.00000 0.00001 0.00001 2.72112 R7 2.64124 0.00001 0.00001 0.00001 0.00001 2.64125 R8 2.92669 0.00000 -0.00001 0.00000 -0.00001 2.92669 R9 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 R10 2.70881 0.00001 0.00001 0.00001 0.00002 2.70883 R11 2.84512 0.00000 0.00000 0.00000 0.00000 2.84512 R12 2.07700 0.00000 0.00000 0.00000 -0.00001 2.07699 R13 2.69171 0.00000 0.00001 0.00000 0.00001 2.69172 R14 2.04887 0.00000 0.00000 0.00000 0.00000 2.04886 R15 2.73981 0.00001 0.00001 0.00001 0.00002 2.73983 R16 1.83327 0.00000 0.00000 0.00000 0.00000 1.83327 R17 1.83328 0.00000 0.00000 0.00000 0.00001 1.83329 R18 2.53377 -0.00001 0.00000 -0.00001 -0.00001 2.53376 R19 2.28716 0.00000 0.00000 0.00001 0.00001 2.28716 R20 2.71909 0.00001 0.00001 0.00001 0.00002 2.71910 R21 2.06156 0.00000 0.00000 0.00000 0.00000 2.06155 R22 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R23 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R24 2.93766 0.00000 0.00000 0.00000 0.00000 2.93766 R25 2.06482 0.00000 0.00000 0.00000 0.00000 2.06482 R26 2.68509 0.00000 0.00000 0.00000 0.00000 2.68509 R27 2.90245 0.00000 0.00000 0.00000 0.00000 2.90245 R28 2.91984 -0.00001 0.00000 -0.00003 -0.00002 2.91982 R29 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R30 2.71356 0.00000 0.00000 0.00002 0.00001 2.71357 R31 2.62446 0.00001 0.00000 0.00001 0.00001 2.62447 R32 2.91534 0.00000 0.00000 0.00002 0.00001 2.91536 R33 2.06512 0.00000 0.00000 0.00000 0.00000 2.06511 R34 2.67839 0.00000 -0.00001 0.00000 -0.00001 2.67838 R35 2.89692 0.00000 -0.00001 0.00002 0.00001 2.89692 R36 2.08455 0.00000 0.00000 0.00000 0.00000 2.08456 R37 2.67538 0.00000 0.00000 0.00000 0.00001 2.67539 R38 2.07014 0.00000 0.00000 0.00000 0.00000 2.07014 R39 2.74445 0.00000 0.00002 0.00000 0.00002 2.74446 R40 1.83585 0.00000 0.00000 0.00000 0.00000 1.83585 R41 1.83906 0.00000 0.00000 0.00000 0.00000 1.83906 R42 2.51200 -0.00001 0.00000 -0.00001 -0.00001 2.51199 R43 2.30451 0.00000 0.00000 0.00000 0.00000 2.30451 R44 2.73461 0.00000 0.00000 0.00000 0.00000 2.73461 R45 2.90980 0.00000 -0.00001 0.00000 -0.00001 2.90979 R46 2.07612 0.00000 -0.00001 0.00000 -0.00001 2.07611 R47 2.67078 0.00000 0.00002 0.00000 0.00002 2.67080 R48 2.90644 0.00000 0.00000 0.00001 0.00000 2.90644 R49 2.88819 0.00000 0.00000 0.00001 0.00001 2.88820 R50 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 R51 2.73662 0.00001 0.00000 0.00001 0.00001 2.73663 R52 2.63285 0.00000 -0.00001 0.00000 -0.00001 2.63284 R53 2.92485 0.00000 -0.00001 0.00000 -0.00001 2.92484 R54 2.07521 0.00000 0.00000 0.00000 0.00000 2.07520 R55 2.68383 0.00000 0.00000 0.00001 0.00001 2.68384 R56 2.91438 0.00001 0.00000 0.00000 0.00000 2.91438 R57 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 R58 2.66174 0.00000 0.00000 0.00000 0.00000 2.66174 R59 2.06362 -0.00001 0.00000 0.00000 -0.00001 2.06362 R60 2.72919 0.00001 0.00001 0.00002 0.00003 2.72922 R61 1.83736 0.00000 0.00000 0.00000 0.00000 1.83736 R62 1.83573 0.00000 0.00000 0.00000 0.00000 1.83573 R63 2.49103 -0.00001 0.00001 -0.00001 0.00000 2.49103 R64 2.32534 0.00001 0.00000 0.00001 0.00001 2.32535 R65 6.73129 0.00000 -0.00018 -0.00003 -0.00020 6.73109 R66 2.76688 0.00001 0.00001 0.00002 0.00003 2.76691 R67 4.89553 0.00000 0.00003 -0.00011 -0.00008 4.89545 R68 2.05729 -0.00001 0.00000 0.00000 0.00000 2.05728 R69 2.05739 0.00000 0.00000 -0.00001 -0.00001 2.05738 R70 2.05895 0.00000 -0.00001 0.00000 0.00000 2.05895 R71 2.89421 0.00000 0.00000 0.00001 0.00000 2.89421 R72 2.08236 0.00000 0.00000 0.00000 -0.00001 2.08235 R73 2.68746 0.00000 0.00001 0.00000 0.00001 2.68746 R74 2.88883 0.00000 0.00000 0.00000 0.00001 2.88884 R75 2.90840 0.00000 0.00001 -0.00001 0.00000 2.90839 R76 2.06876 0.00000 0.00000 0.00000 0.00000 2.06876 R77 2.67847 -0.00001 -0.00001 -0.00001 -0.00003 2.67844 R78 2.67378 0.00001 0.00001 0.00001 0.00002 2.67381 R79 2.91804 0.00000 0.00000 0.00000 0.00000 2.91804 R80 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R81 2.66381 0.00000 0.00000 0.00000 0.00000 2.66381 R82 2.90847 0.00000 -0.00001 0.00001 -0.00001 2.90846 R83 2.07149 0.00000 0.00000 0.00000 0.00000 2.07149 R84 2.67238 0.00000 0.00000 -0.00001 -0.00001 2.67237 R85 2.06797 0.00000 0.00000 0.00000 0.00000 2.06797 R86 1.83407 0.00000 0.00000 0.00000 0.00000 1.83408 R87 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0.00016 2.54378 D132 1.90704 0.00000 -0.00012 0.00004 -0.00007 1.90697 D133 -1.18247 0.00000 -0.00012 -0.00003 -0.00016 -1.18263 D134 -0.57468 0.00000 0.00002 -0.00007 -0.00005 -0.57473 D135 -2.37669 0.00000 -0.00011 0.00006 -0.00006 -2.37674 D136 0.81699 0.00000 -0.00012 -0.00002 -0.00014 0.81684 D137 1.42478 0.00000 0.00002 -0.00006 -0.00004 1.42474 D138 -0.28433 0.00000 -0.00010 0.00002 -0.00007 -0.28440 D139 2.90934 0.00000 -0.00010 -0.00005 -0.00016 2.90919 D140 -2.76605 0.00000 0.00004 -0.00009 -0.00005 -2.76610 D141 1.13011 0.00000 0.00007 0.00003 0.00009 1.13020 D142 -0.95832 0.00000 0.00005 0.00001 0.00006 -0.95826 D143 -3.09397 0.00000 0.00006 0.00003 0.00009 -3.09388 D144 -0.99790 0.00000 0.00008 0.00003 0.00011 -0.99779 D145 -3.08632 0.00000 0.00006 0.00002 0.00008 -3.08624 D146 1.06122 0.00000 0.00007 0.00004 0.00011 1.06132 D147 -3.02946 0.00000 0.00004 0.00006 0.00010 -3.02936 D148 1.16530 0.00000 0.00002 0.00005 0.00007 1.16537 D149 -0.97035 0.00000 0.00003 0.00007 0.00010 -0.97025 D150 0.58972 0.00000 -0.00007 -0.00006 -0.00013 0.58959 D151 -1.56632 0.00000 -0.00007 -0.00006 -0.00013 -1.56645 D152 2.62946 -0.00001 -0.00007 -0.00009 -0.00015 2.62931 D153 -2.75968 0.00000 -0.00004 -0.00004 -0.00009 -2.75976 D154 -0.62588 0.00000 -0.00006 -0.00003 -0.00009 -0.62596 D155 1.44048 0.00000 -0.00007 -0.00003 -0.00010 1.44037 D156 0.37730 0.00000 -0.00007 -0.00002 -0.00009 0.37721 D157 2.41124 0.00000 -0.00009 -0.00002 -0.00011 2.41114 D158 -1.83591 0.00000 -0.00011 0.00000 -0.00011 -1.83602 D159 2.46476 0.00000 -0.00006 -0.00003 -0.00009 2.46467 D160 -1.78448 0.00000 -0.00008 -0.00003 -0.00011 -1.78459 D161 0.25156 0.00000 -0.00011 -0.00001 -0.00012 0.25144 D162 -1.71519 0.00000 -0.00006 -0.00003 -0.00009 -1.71528 D163 0.31875 0.00000 -0.00007 -0.00003 -0.00011 0.31865 D164 2.35478 0.00000 -0.00010 -0.00002 -0.00011 2.35467 D165 0.87720 0.00000 0.00003 0.00003 0.00005 0.87725 D166 3.00371 0.00000 0.00003 0.00005 0.00008 3.00379 D167 -1.21846 0.00000 0.00005 0.00005 0.00010 -1.21836 D168 -1.50586 0.00000 0.00004 0.00000 0.00004 -1.50582 D169 0.56747 0.00000 0.00006 0.00002 0.00008 0.56755 D170 2.69411 0.00000 0.00004 0.00001 0.00005 2.69417 D171 2.77140 0.00000 0.00007 -0.00001 0.00006 2.77147 D172 -1.43845 0.00000 0.00009 0.00001 0.00010 -1.43835 D173 0.68819 0.00000 0.00007 0.00000 0.00007 0.68826 D174 0.73347 0.00000 0.00008 -0.00001 0.00007 0.73354 D175 2.80680 0.00000 0.00009 0.00001 0.00011 2.80691 D176 -1.34974 0.00000 0.00008 0.00000 0.00008 -1.34966 D177 1.59969 0.00000 0.00002 -0.00003 -0.00001 1.59968 D178 -0.62085 0.00000 -0.00001 -0.00001 -0.00003 -0.62088 D179 -2.66675 0.00000 -0.00001 -0.00001 -0.00002 -2.66677 D180 2.14954 0.00000 0.00004 0.00005 0.00008 2.14962 D181 -2.03745 0.00000 0.00003 0.00004 0.00007 -2.03738 D182 0.05927 0.00000 0.00006 0.00006 0.00012 0.05939 D183 -0.09075 0.00000 0.00021 -0.00020 0.00001 -0.09073 D184 2.99799 0.00000 0.00022 -0.00012 0.00010 2.99809 D185 2.53704 0.00000 0.00015 -0.00018 -0.00003 2.53701 D186 1.23697 0.00000 -0.00017 0.00017 0.00000 1.23697 D187 -2.95894 0.00000 -0.00017 0.00018 0.00000 -2.95894 D188 -0.91449 0.00000 -0.00013 0.00018 0.00005 -0.91444 D189 -3.08018 0.00000 -0.00001 -0.00001 -0.00003 -3.08021 D190 1.12944 0.00000 -0.00002 -0.00001 -0.00002 1.12942 D191 -0.99416 0.00000 -0.00004 -0.00002 -0.00006 -0.99422 D192 1.09929 0.00000 -0.00002 -0.00001 -0.00002 1.09927 D193 -0.97428 0.00000 -0.00002 0.00000 -0.00002 -0.97429 D194 -3.09788 0.00000 -0.00004 -0.00001 -0.00005 -3.09793 D195 -1.03832 0.00000 -0.00001 0.00000 -0.00001 -1.03833 D196 -3.11189 0.00000 -0.00001 0.00001 0.00000 -3.11189 D197 1.04769 0.00000 -0.00003 0.00000 -0.00003 1.04766 D198 1.03445 0.00000 0.00000 -0.00001 -0.00001 1.03444 D199 -1.05031 0.00000 -0.00001 -0.00002 -0.00002 -1.05033 D200 -3.08986 0.00000 -0.00001 0.00000 -0.00001 -3.08987 D201 2.76106 0.00000 0.00002 -0.00005 -0.00002 2.76104 D202 -0.43176 0.00000 0.00000 -0.00005 -0.00004 -0.43181 D203 -1.46889 0.00000 0.00003 -0.00003 0.00000 -1.46888 D204 1.62148 0.00000 0.00002 -0.00003 -0.00002 1.62146 D205 0.60261 0.00000 0.00003 -0.00005 -0.00002 0.60258 D206 -2.59021 0.00000 0.00001 -0.00006 -0.00004 -2.59026 D207 2.96611 0.00000 -0.00001 0.00004 0.00003 2.96614 D208 0.90159 0.00000 0.00000 0.00004 0.00004 0.90163 D209 -1.12092 0.00000 -0.00001 0.00005 0.00004 -1.12088 D210 0.93342 0.00000 -0.00002 0.00001 -0.00001 0.93341 D211 -1.13110 0.00000 -0.00001 0.00002 0.00000 -1.13110 D212 3.12957 0.00000 -0.00002 0.00002 0.00000 3.12957 D213 -1.21300 0.00000 -0.00003 0.00004 0.00001 -1.21299 D214 3.00567 0.00000 -0.00002 0.00004 0.00002 3.00569 D215 0.98315 0.00000 -0.00003 0.00005 0.00002 0.98317 D216 -1.01857 0.00000 0.00002 0.00001 0.00003 -1.01854 D217 -3.11205 0.00000 0.00002 -0.00001 0.00001 -3.11204 D218 1.06726 0.00000 0.00002 -0.00002 0.00000 1.06726 D219 -2.91320 0.00000 -0.00001 -0.00003 -0.00005 -2.91325 D220 -0.81611 0.00000 -0.00004 -0.00003 -0.00007 -0.81618 D221 1.22053 0.00000 -0.00002 -0.00001 -0.00004 1.22049 D222 -0.88492 0.00000 0.00002 -0.00002 0.00000 -0.88492 D223 1.17656 0.00000 0.00000 -0.00002 -0.00002 1.17654 D224 -3.06593 0.00000 0.00002 -0.00003 -0.00001 -3.06594 D225 1.17275 0.00000 0.00002 -0.00002 0.00000 1.17275 D226 -3.04896 0.00000 0.00000 -0.00002 -0.00002 -3.04898 D227 -1.00826 0.00000 0.00002 -0.00003 -0.00002 -1.00828 D228 -3.05518 0.00000 0.00002 -0.00002 0.00000 -3.05518 D229 -0.99371 0.00000 0.00001 -0.00003 -0.00002 -0.99373 D230 1.04699 0.00000 0.00002 -0.00003 -0.00001 1.04698 D231 -0.87865 0.00000 0.00007 0.00002 0.00010 -0.87856 D232 1.28899 0.00000 0.00008 0.00003 0.00011 1.28910 D233 -2.91735 0.00000 0.00007 0.00003 0.00010 -2.91725 D234 -1.16539 0.00000 0.00002 0.00001 0.00004 -1.16535 D235 0.91088 0.00000 0.00000 0.00001 0.00001 0.91089 D236 3.03005 0.00000 0.00000 0.00000 0.00001 3.03005 D237 3.05484 0.00000 0.00003 0.00001 0.00004 3.05488 D238 -1.15208 0.00000 0.00001 0.00000 0.00001 -1.15207 D239 0.96708 0.00000 0.00001 0.00000 0.00001 0.96709 D240 1.02845 0.00000 0.00001 0.00001 0.00003 1.02848 D241 3.10472 0.00000 -0.00001 0.00001 0.00000 3.10472 D242 -1.05930 0.00000 -0.00001 0.00000 0.00000 -1.05930 D243 1.36550 0.00000 0.00001 -0.00001 0.00000 1.36551 D244 -0.80321 0.00000 0.00002 0.00000 0.00002 -0.80320 D245 -2.85295 0.00000 0.00002 0.00000 0.00001 -2.85293 D246 3.10881 0.00000 -0.00001 0.00002 0.00001 3.10883 D247 0.01934 0.00000 0.00001 0.00002 0.00003 0.01937 D248 -1.05406 0.00000 0.00000 0.00000 0.00000 -1.05406 D249 1.05594 0.00000 0.00000 0.00000 0.00000 1.05594 D250 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001450 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-1.688838D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3437 -DE/DX = 0.0 ! ! R2 R(1,10) 1.3698 -DE/DX = 0.0 ! ! R3 R(1,16) 1.5115 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5231 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0931 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4399 -DE/DX = 0.0 ! ! R7 R(2,11) 1.3977 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5487 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0963 -DE/DX = 0.0 ! ! R10 R(3,12) 1.4334 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5056 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0991 -DE/DX = 0.0 ! ! R13 R(4,14) 1.4244 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0842 -DE/DX = 0.0 ! ! R15 R(11,27) 1.4498 -DE/DX = 0.0 ! ! R16 R(12,13) 0.9701 -DE/DX = 0.0 ! ! R17 R(14,15) 0.9701 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3408 -DE/DX = 0.0 ! ! R19 R(16,18) 1.2103 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4389 -DE/DX = 0.0 ! ! R21 R(19,20) 1.0909 -DE/DX = 0.0 ! ! R22 R(19,21) 1.0924 -DE/DX = 0.0 ! ! R23 R(19,22) 1.0934 -DE/DX = 0.0 ! ! R24 R(23,27) 1.5545 -DE/DX = 0.0 ! ! R25 R(23,28) 1.0927 -DE/DX = 0.0 ! ! R26 R(23,33) 1.4209 -DE/DX = 0.0 ! ! R27 R(23,39) 1.5359 -DE/DX = 0.0 ! ! R28 R(24,25) 1.5451 -DE/DX = 0.0 ! ! R29 R(24,32) 1.0916 -DE/DX = 0.0 ! ! R30 R(24,33) 1.436 -DE/DX = 0.0 ! ! R31 R(24,34) 1.3888 -DE/DX = 0.0 ! ! R32 R(25,26) 1.5427 -DE/DX = 0.0 ! ! R33 R(25,29) 1.0928 -DE/DX = 0.0 ! ! R34 R(25,35) 1.4173 -DE/DX = 0.0 ! ! R35 R(26,27) 1.533 -DE/DX = 0.0 ! ! R36 R(26,30) 1.1031 -DE/DX = 0.0 ! ! R37 R(26,37) 1.4158 -DE/DX = 0.0 ! ! R38 R(27,31) 1.0955 -DE/DX = 0.0 ! ! R39 R(34,46) 1.4523 -DE/DX = 0.0 ! ! R40 R(35,36) 0.9715 -DE/DX = 0.0 ! ! R41 R(37,38) 0.9732 -DE/DX = 0.0 ! ! R42 R(39,40) 1.3293 -DE/DX = 0.0 ! ! R43 R(39,41) 1.2195 -DE/DX = 0.0 ! ! R44 R(40,89) 1.4471 -DE/DX = 0.0 ! ! R45 R(42,46) 1.5398 -DE/DX = 0.0 ! ! R46 R(42,47) 1.0986 -DE/DX = 0.0 ! ! R47 R(42,52) 1.4133 -DE/DX = 0.0 ! ! R48 R(42,58) 1.538 -DE/DX = 0.0 ! ! R49 R(43,44) 1.5284 -DE/DX = 0.0 ! ! R50 R(43,51) 1.0947 -DE/DX = 0.0 ! ! R51 R(43,52) 1.4482 -DE/DX = 0.0 ! ! R52 R(43,53) 1.3932 -DE/DX = 0.0 ! ! R53 R(44,45) 1.5478 -DE/DX = 0.0 ! ! R54 R(44,48) 1.0982 -DE/DX = 0.0 ! ! R55 R(44,54) 1.4202 -DE/DX = 0.0 ! ! R56 R(45,46) 1.5422 -DE/DX = 0.0 ! ! R57 R(45,49) 1.0951 -DE/DX = 0.0 ! ! R58 R(45,56) 1.4085 -DE/DX = 0.0 ! ! R59 R(46,50) 1.092 -DE/DX = 0.0 ! ! R60 R(53,69) 1.4442 -DE/DX = 0.0 ! ! R61 R(54,55) 0.9723 -DE/DX = 0.0 ! ! R62 R(56,57) 0.9714 -DE/DX = 0.0 ! ! R63 R(58,59) 1.3182 -DE/DX = 0.0 ! ! R64 R(58,60) 1.2305 -DE/DX = 0.0 ! ! R65 R(58,93) 3.562 -DE/DX = 0.0 ! ! R66 R(59,61) 1.4642 -DE/DX = 0.0 ! ! R67 R(60,93) 2.5906 -DE/DX = 0.0 ! ! R68 R(61,62) 1.0887 -DE/DX = 0.0 ! ! R69 R(61,63) 1.0887 -DE/DX = 0.0 ! ! R70 R(61,64) 1.0896 -DE/DX = 0.0 ! ! R71 R(65,69) 1.5316 -DE/DX = 0.0 ! ! R72 R(65,70) 1.1019 -DE/DX = 0.0 ! ! R73 R(65,75) 1.4221 -DE/DX = 0.0 ! ! R74 R(65,82) 1.5287 -DE/DX = 0.0 ! ! R75 R(66,67) 1.5391 -DE/DX = 0.0 ! ! R76 R(66,74) 1.0947 -DE/DX = 0.0 ! ! R77 R(66,75) 1.4174 -DE/DX = 0.0 ! ! R78 R(66,76) 1.4149 -DE/DX = 0.0 ! ! R79 R(67,68) 1.5442 -DE/DX = 0.0 ! ! R80 R(67,71) 1.0948 -DE/DX = 0.0 ! ! R81 R(67,78) 1.4096 -DE/DX = 0.0 ! ! R82 R(68,69) 1.5391 -DE/DX = 0.0 ! ! R83 R(68,72) 1.0962 -DE/DX = 0.0 ! ! R84 R(68,80) 1.4142 -DE/DX = 0.0 ! ! R85 R(69,73) 1.0943 -DE/DX = 0.0 ! ! R86 R(76,77) 0.9705 -DE/DX = 0.0 ! ! R87 R(78,79) 0.9726 -DE/DX = 0.0 ! ! R88 R(80,81) 0.9746 -DE/DX = 0.0 ! ! R89 R(82,83) 1.3329 -DE/DX = 0.0 ! ! R90 R(82,84) 1.2166 -DE/DX = 0.0 ! ! R91 R(83,85) 1.4422 -DE/DX = 0.0 ! ! R92 R(85,86) 1.0927 -DE/DX = 0.0 ! ! R93 R(85,87) 1.0926 -DE/DX = 0.0 ! ! R94 R(85,88) 1.0893 -DE/DX = 0.0 ! ! R95 R(89,90) 1.0917 -DE/DX = 0.0 ! ! R96 R(89,91) 1.0886 -DE/DX = 0.0 ! ! R97 R(89,92) 1.0929 -DE/DX = 0.0 ! ! A1 A(5,1,10) 122.7917 -DE/DX = 0.0 ! ! A2 A(5,1,16) 126.4086 -DE/DX = 0.0 ! ! A3 A(10,1,16) 110.4039 -DE/DX = 0.0 ! ! A4 A(3,2,9) 109.6113 -DE/DX = 0.0 ! ! A5 A(3,2,10) 109.1953 -DE/DX = 0.0 ! ! A6 A(3,2,11) 113.0447 -DE/DX = 0.0 ! ! A7 A(9,2,10) 108.3521 -DE/DX = 0.0 ! ! A8 A(9,2,11) 111.6657 -DE/DX = 0.0 ! ! A9 A(10,2,11) 104.7511 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.701 -DE/DX = 0.0 ! ! A11 A(2,3,6) 109.3063 -DE/DX = 0.0 ! ! A12 A(2,3,12) 108.2382 -DE/DX = 0.0 ! ! A13 A(4,3,6) 108.6244 -DE/DX = 0.0 ! ! A14 A(4,3,12) 111.8124 -DE/DX = 0.0 ! ! A15 A(6,3,12) 111.0758 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.9587 -DE/DX = 0.0 ! ! A17 A(3,4,7) 107.8148 -DE/DX = 0.0 ! ! A18 A(3,4,14) 109.7923 -DE/DX = 0.0 ! ! A19 A(5,4,7) 109.4926 -DE/DX = 0.0 ! ! A20 A(5,4,14) 112.7001 -DE/DX = 0.0 ! ! A21 A(7,4,14) 105.8453 -DE/DX = 0.0 ! ! A22 A(1,5,4) 122.1846 -DE/DX = 0.0 ! ! A23 A(1,5,8) 119.919 -DE/DX = 0.0 ! ! A24 A(4,5,8) 117.8635 -DE/DX = 0.0 ! ! A25 A(1,10,2) 115.0073 -DE/DX = 0.0 ! ! A26 A(2,11,27) 118.8687 -DE/DX = 0.0 ! ! A27 A(3,12,13) 107.8213 -DE/DX = 0.0 ! ! A28 A(4,14,15) 108.8261 -DE/DX = 0.0 ! ! A29 A(1,16,17) 120.3008 -DE/DX = 0.0 ! ! A30 A(1,16,18) 119.3737 -DE/DX = 0.0 ! ! A31 A(17,16,18) 120.2463 -DE/DX = 0.0 ! ! A32 A(16,17,19) 124.3988 -DE/DX = 0.0 ! ! A33 A(17,19,20) 105.6331 -DE/DX = 0.0 ! ! A34 A(17,19,21) 111.8346 -DE/DX = 0.0 ! ! A35 A(17,19,22) 110.0775 -DE/DX = 0.0 ! ! A36 A(20,19,21) 109.9339 -DE/DX = 0.0 ! ! A37 A(20,19,22) 109.2739 -DE/DX = 0.0 ! ! A38 A(21,19,22) 109.9816 -DE/DX = 0.0 ! ! A39 A(27,23,28) 107.9414 -DE/DX = 0.0 ! ! A40 A(27,23,33) 112.851 -DE/DX = 0.0 ! ! A41 A(27,23,39) 111.5919 -DE/DX = 0.0 ! ! A42 A(28,23,33) 105.5927 -DE/DX = 0.0 ! ! A43 A(28,23,39) 107.8805 -DE/DX = 0.0 ! ! A44 A(33,23,39) 110.6446 -DE/DX = 0.0 ! ! A45 A(25,24,32) 109.4209 -DE/DX = 0.0 ! ! A46 A(25,24,33) 110.8579 -DE/DX = 0.0 ! ! A47 A(25,24,34) 110.4493 -DE/DX = 0.0 ! ! A48 A(32,24,33) 108.2775 -DE/DX = 0.0 ! ! A49 A(32,24,34) 110.695 -DE/DX = 0.0 ! ! A50 A(33,24,34) 107.0997 -DE/DX = 0.0 ! ! A51 A(24,25,26) 108.7582 -DE/DX = 0.0 ! ! A52 A(24,25,29) 108.8253 -DE/DX = 0.0 ! ! A53 A(24,25,35) 115.1847 -DE/DX = 0.0 ! ! A54 A(26,25,29) 108.8493 -DE/DX = 0.0 ! ! A55 A(26,25,35) 110.0244 -DE/DX = 0.0 ! ! A56 A(29,25,35) 105.0016 -DE/DX = 0.0 ! ! A57 A(25,26,27) 112.3625 -DE/DX = 0.0 ! ! A58 A(25,26,30) 106.9966 -DE/DX = 0.0 ! ! A59 A(25,26,37) 112.1516 -DE/DX = 0.0 ! ! A60 A(27,26,30) 105.1287 -DE/DX = 0.0 ! ! A61 A(27,26,37) 110.0521 -DE/DX = 0.0 ! ! A62 A(30,26,37) 109.8481 -DE/DX = 0.0 ! ! A63 A(11,27,23) 107.0327 -DE/DX = 0.0 ! ! A64 A(11,27,26) 115.7165 -DE/DX = 0.0 ! ! A65 A(11,27,31) 108.0435 -DE/DX = 0.0 ! ! A66 A(23,27,26) 106.538 -DE/DX = 0.0 ! ! A67 A(23,27,31) 109.6304 -DE/DX = 0.0 ! ! A68 A(26,27,31) 109.746 -DE/DX = 0.0 ! ! A69 A(23,33,24) 115.2898 -DE/DX = 0.0 ! ! A70 A(24,34,46) 115.6694 -DE/DX = 0.0 ! ! A71 A(25,35,36) 109.1438 -DE/DX = 0.0 ! ! A72 A(26,37,38) 106.856 -DE/DX = 0.0 ! ! A73 A(23,39,40) 110.6817 -DE/DX = 0.0 ! ! A74 A(23,39,41) 124.6001 -DE/DX = 0.0 ! ! A75 A(40,39,41) 124.718 -DE/DX = 0.0 ! ! A76 A(39,40,89) 117.0503 -DE/DX = 0.0 ! ! A77 A(46,42,47) 107.2737 -DE/DX = 0.0 ! ! A78 A(46,42,52) 112.9945 -DE/DX = 0.0 ! ! A79 A(46,42,58) 108.0824 -DE/DX = 0.0 ! ! A80 A(47,42,52) 109.8239 -DE/DX = 0.0 ! ! A81 A(47,42,58) 105.623 -DE/DX = 0.0 ! ! A82 A(52,42,58) 112.6474 -DE/DX = 0.0 ! ! A83 A(44,43,51) 111.7047 -DE/DX = 0.0 ! ! A84 A(44,43,52) 111.2178 -DE/DX = 0.0 ! ! A85 A(44,43,53) 107.4418 -DE/DX = 0.0 ! ! A86 A(51,43,52) 108.9156 -DE/DX = 0.0 ! ! A87 A(51,43,53) 110.7678 -DE/DX = 0.0 ! ! A88 A(52,43,53) 106.676 -DE/DX = 0.0 ! ! A89 A(43,44,45) 112.5615 -DE/DX = 0.0 ! ! A90 A(43,44,48) 108.2137 -DE/DX = 0.0 ! ! A91 A(43,44,54) 109.534 -DE/DX = 0.0 ! ! A92 A(45,44,48) 108.3087 -DE/DX = 0.0 ! ! A93 A(45,44,54) 106.2609 -DE/DX = 0.0 ! ! A94 A(48,44,54) 112.0054 -DE/DX = 0.0 ! ! A95 A(44,45,46) 111.8284 -DE/DX = 0.0 ! ! A96 A(44,45,49) 105.058 -DE/DX = 0.0 ! ! A97 A(44,45,56) 113.8109 -DE/DX = 0.0 ! ! A98 A(46,45,49) 107.6916 -DE/DX = 0.0 ! ! A99 A(46,45,56) 111.0216 -DE/DX = 0.0 ! ! A100 A(49,45,56) 106.9459 -DE/DX = 0.0 ! ! A101 A(34,46,42) 108.0751 -DE/DX = 0.0 ! ! A102 A(34,46,45) 108.7442 -DE/DX = 0.0 ! ! A103 A(34,46,50) 109.0997 -DE/DX = 0.0 ! ! A104 A(42,46,45) 111.0478 -DE/DX = 0.0 ! ! A105 A(42,46,50) 109.9285 -DE/DX = 0.0 ! ! A106 A(45,46,50) 109.8955 -DE/DX = 0.0 ! ! A107 A(42,52,43) 118.4103 -DE/DX = 0.0 ! ! A108 A(43,53,69) 117.7951 -DE/DX = 0.0 ! ! A109 A(44,54,55) 106.8658 -DE/DX = 0.0 ! ! A110 A(45,56,57) 107.2467 -DE/DX = 0.0 ! ! A111 A(42,58,59) 125.1418 -DE/DX = 0.0 ! ! A112 A(42,58,60) 116.5781 -DE/DX = 0.0 ! ! A113 A(42,58,93) 127.6748 -DE/DX = 0.0 ! ! A114 A(59,58,60) 118.2156 -DE/DX = 0.0 ! ! A115 A(59,58,93) 99.1813 -DE/DX = 0.0 ! ! A116 A(58,59,61) 127.9124 -DE/DX = 0.0 ! ! A117 A(59,61,62) 110.5519 -DE/DX = 0.0 ! ! A118 A(59,61,63) 103.1013 -DE/DX = 0.0 ! ! A119 A(59,61,64) 109.8898 -DE/DX = 0.0 ! ! A120 A(62,61,63) 111.7637 -DE/DX = 0.0 ! ! A121 A(62,61,64) 111.3207 -DE/DX = 0.0 ! ! A122 A(63,61,64) 109.9169 -DE/DX = 0.0 ! ! A123 A(69,65,70) 107.897 -DE/DX = 0.0 ! ! A124 A(69,65,75) 111.4374 -DE/DX = 0.0 ! ! A125 A(69,65,82) 111.4788 -DE/DX = 0.0 ! ! A126 A(70,65,75) 109.7371 -DE/DX = 0.0 ! ! A127 A(70,65,82) 106.8194 -DE/DX = 0.0 ! ! A128 A(75,65,82) 109.3456 -DE/DX = 0.0 ! ! A129 A(67,66,74) 110.5019 -DE/DX = 0.0 ! ! A130 A(67,66,75) 112.4487 -DE/DX = 0.0 ! ! A131 A(67,66,76) 106.1087 -DE/DX = 0.0 ! ! A132 A(74,66,75) 104.5988 -DE/DX = 0.0 ! ! A133 A(74,66,76) 111.1179 -DE/DX = 0.0 ! ! A134 A(75,66,76) 112.1728 -DE/DX = 0.0 ! ! A135 A(66,67,68) 110.2567 -DE/DX = 0.0 ! ! A136 A(66,67,71) 107.8483 -DE/DX = 0.0 ! ! A137 A(66,67,78) 110.5321 -DE/DX = 0.0 ! ! A138 A(68,67,71) 108.4866 -DE/DX = 0.0 ! ! A139 A(68,67,78) 113.1323 -DE/DX = 0.0 ! ! A140 A(71,67,78) 106.3565 -DE/DX = 0.0 ! ! A141 A(67,68,69) 110.0843 -DE/DX = 0.0 ! ! A142 A(67,68,72) 108.3268 -DE/DX = 0.0 ! ! A143 A(67,68,80) 112.6575 -DE/DX = 0.0 ! ! A144 A(69,68,72) 108.1885 -DE/DX = 0.0 ! ! A145 A(69,68,80) 111.3692 -DE/DX = 0.0 ! ! A146 A(72,68,80) 105.9936 -DE/DX = 0.0 ! ! A147 A(53,69,65) 108.6597 -DE/DX = 0.0 ! ! A148 A(53,69,68) 108.405 -DE/DX = 0.0 ! ! A149 A(53,69,73) 109.3493 -DE/DX = 0.0 ! ! A150 A(65,69,68) 110.4794 -DE/DX = 0.0 ! ! A151 A(65,69,73) 109.7403 -DE/DX = 0.0 ! ! A152 A(68,69,73) 110.1705 -DE/DX = 0.0 ! ! A153 A(65,75,66) 113.5354 -DE/DX = 0.0 ! ! A154 A(66,76,77) 108.5274 -DE/DX = 0.0 ! ! A155 A(67,78,79) 106.4919 -DE/DX = 0.0 ! ! A156 A(68,80,81) 107.3131 -DE/DX = 0.0 ! ! A157 A(65,82,83) 112.2802 -DE/DX = 0.0 ! ! A158 A(65,82,84) 123.0915 -DE/DX = 0.0 ! ! A159 A(83,82,84) 124.5575 -DE/DX = 0.0 ! ! A160 A(82,83,85) 115.7928 -DE/DX = 0.0 ! ! A161 A(83,85,86) 110.3628 -DE/DX = 0.0 ! ! A162 A(83,85,87) 110.2756 -DE/DX = 0.0 ! ! A163 A(83,85,88) 105.3015 -DE/DX = 0.0 ! ! A164 A(86,85,87) 109.3268 -DE/DX = 0.0 ! ! A165 A(86,85,88) 110.824 -DE/DX = 0.0 ! ! A166 A(87,85,88) 110.7016 -DE/DX = 0.0 ! ! A167 A(40,89,90) 109.9576 -DE/DX = 0.0 ! ! A168 A(40,89,91) 105.2505 -DE/DX = 0.0 ! ! A169 A(40,89,92) 110.1144 -DE/DX = 0.0 ! ! A170 A(90,89,91) 110.9305 -DE/DX = 0.0 ! ! A171 A(90,89,92) 109.8827 -DE/DX = 0.0 ! ! A172 A(91,89,92) 110.6194 -DE/DX = 0.0 ! ! D1 D(10,1,5,4) -0.9933 -DE/DX = 0.0 ! ! D2 D(10,1,5,8) 176.8766 -DE/DX = 0.0 ! ! D3 D(16,1,5,4) -173.0651 -DE/DX = 0.0 ! ! D4 D(16,1,5,8) 4.8048 -DE/DX = 0.0 ! ! D5 D(5,1,10,2) -21.0647 -DE/DX = 0.0 ! ! D6 D(16,1,10,2) 152.1333 -DE/DX = 0.0 ! ! D7 D(5,1,16,17) -39.0262 -DE/DX = 0.0 ! ! D8 D(5,1,16,18) 137.7458 -DE/DX = 0.0 ! ! D9 D(10,1,16,17) 148.0803 -DE/DX = 0.0 ! ! D10 D(10,1,16,18) -35.1478 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 54.5772 -DE/DX = 0.0 ! ! D12 D(9,2,3,6) -63.2636 -DE/DX = 0.0 ! ! D13 D(9,2,3,12) 175.6305 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) -63.9755 -DE/DX = 0.0 ! ! D15 D(10,2,3,6) 178.1837 -DE/DX = 0.0 ! ! D16 D(10,2,3,12) 57.0777 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) 179.851 -DE/DX = 0.0 ! ! D18 D(11,2,3,6) 62.0102 -DE/DX = 0.0 ! ! D19 D(11,2,3,12) -59.0957 -DE/DX = 0.0 ! ! D20 D(3,2,10,1) 54.0142 -DE/DX = 0.0 ! ! D21 D(9,2,10,1) -65.3218 -DE/DX = 0.0 ! ! D22 D(11,2,10,1) 175.3656 -DE/DX = 0.0 ! ! D23 D(3,2,11,27) -130.2396 -DE/DX = 0.0 ! ! D24 D(9,2,11,27) -6.0827 -DE/DX = 0.0 ! ! D25 D(10,2,11,27) 110.9779 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 41.9482 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 161.8432 -DE/DX = 0.0 ! ! D28 D(2,3,4,14) -83.2942 -DE/DX = 0.0 ! ! D29 D(6,3,4,5) 160.2286 -DE/DX = 0.0 ! ! D30 D(6,3,4,7) -79.8764 -DE/DX = 0.0 ! ! D31 D(6,3,4,14) 34.9862 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -76.8411 -DE/DX = 0.0 ! ! D33 D(12,3,4,7) 43.0539 -DE/DX = 0.0 ! ! D34 D(12,3,4,14) 157.9165 -DE/DX = 0.0 ! ! D35 D(2,3,12,13) 174.9547 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) -66.5752 -DE/DX = 0.0 ! ! D37 D(6,3,12,13) 54.9512 -DE/DX = 0.0 ! ! D38 D(3,4,5,1) -11.2551 -DE/DX = 0.0 ! ! D39 D(3,4,5,8) 170.8332 -DE/DX = 0.0 ! ! D40 D(7,4,5,1) -130.1446 -DE/DX = 0.0 ! ! D41 D(7,4,5,8) 51.9437 -DE/DX = 0.0 ! ! D42 D(14,4,5,1) 112.337 -DE/DX = 0.0 ! ! D43 D(14,4,5,8) -65.5746 -DE/DX = 0.0 ! ! D44 D(3,4,14,15) 99.4502 -DE/DX = 0.0 ! ! D45 D(5,4,14,15) -24.7863 -DE/DX = 0.0 ! ! D46 D(7,4,14,15) -144.4374 -DE/DX = 0.0 ! ! D47 D(2,11,27,23) -174.5579 -DE/DX = 0.0 ! ! D48 D(2,11,27,26) -56.004 -DE/DX = 0.0 ! ! D49 D(2,11,27,31) 67.451 -DE/DX = 0.0 ! ! D50 D(1,16,17,19) -22.8845 -DE/DX = 0.0 ! ! D51 D(18,16,17,19) 160.3719 -DE/DX = 0.0 ! ! D52 D(16,17,19,20) -141.9327 -DE/DX = 0.0 ! ! D53 D(16,17,19,21) -22.3611 -DE/DX = 0.0 ! ! D54 D(16,17,19,22) 100.2132 -DE/DX = 0.0 ! ! D55 D(28,23,27,11) -148.1301 -DE/DX = 0.0 ! ! D56 D(28,23,27,26) 87.511 -DE/DX = 0.0 ! ! D57 D(28,23,27,31) -31.1803 -DE/DX = 0.0 ! ! D58 D(33,23,27,11) 95.5715 -DE/DX = 0.0 ! ! D59 D(33,23,27,26) -28.7874 -DE/DX = 0.0 ! ! D60 D(33,23,27,31) -147.4787 -DE/DX = 0.0 ! ! D61 D(39,23,27,11) -29.756 -DE/DX = 0.0 ! ! D62 D(39,23,27,26) -154.115 -DE/DX = 0.0 ! ! D63 D(39,23,27,31) 87.1938 -DE/DX = 0.0 ! ! D64 D(27,23,33,24) -34.4062 -DE/DX = 0.0 ! ! D65 D(28,23,33,24) -152.094 -DE/DX = 0.0 ! ! D66 D(39,23,33,24) 91.4327 -DE/DX = 0.0 ! ! D67 D(27,23,39,40) -91.5251 -DE/DX = 0.0 ! ! D68 D(27,23,39,41) 88.3094 -DE/DX = 0.0 ! ! D69 D(28,23,39,40) 26.8854 -DE/DX = 0.0 ! ! D70 D(28,23,39,41) -153.2801 -DE/DX = 0.0 ! ! D71 D(33,23,39,40) 141.9329 -DE/DX = 0.0 ! ! D72 D(33,23,39,41) -38.2326 -DE/DX = 0.0 ! ! D73 D(32,24,25,26) 92.0361 -DE/DX = 0.0 ! ! D74 D(32,24,25,29) -26.4058 -DE/DX = 0.0 ! ! D75 D(32,24,25,35) -143.9555 -DE/DX = 0.0 ! ! D76 D(33,24,25,26) -27.3173 -DE/DX = 0.0 ! ! D77 D(33,24,25,29) -145.7593 -DE/DX = 0.0 ! ! D78 D(33,24,25,35) 96.6911 -DE/DX = 0.0 ! ! D79 D(34,24,25,26) -145.8651 -DE/DX = 0.0 ! ! D80 D(34,24,25,29) 95.6929 -DE/DX = 0.0 ! ! D81 D(34,24,25,35) -21.8567 -DE/DX = 0.0 ! ! D82 D(25,24,33,23) 66.4069 -DE/DX = 0.0 ! ! D83 D(32,24,33,23) -53.631 -DE/DX = 0.0 ! ! D84 D(34,24,33,23) -173.0366 -DE/DX = 0.0 ! ! D85 D(25,24,34,46) -156.5794 -DE/DX = 0.0 ! ! D86 D(32,24,34,46) -35.2332 -DE/DX = 0.0 ! ! D87 D(33,24,34,46) 82.6047 -DE/DX = 0.0 ! ! D88 D(24,25,26,27) -34.9101 -DE/DX = 0.0 ! ! D89 D(24,25,26,30) 79.9784 -DE/DX = 0.0 ! ! D90 D(24,25,26,37) -159.5064 -DE/DX = 0.0 ! ! D91 D(29,25,26,27) 83.5167 -DE/DX = 0.0 ! ! D92 D(29,25,26,30) -161.5948 -DE/DX = 0.0 ! ! D93 D(29,25,26,37) -41.0795 -DE/DX = 0.0 ! ! D94 D(35,25,26,27) -161.9304 -DE/DX = 0.0 ! ! D95 D(35,25,26,30) -47.0419 -DE/DX = 0.0 ! ! D96 D(35,25,26,37) 73.4734 -DE/DX = 0.0 ! ! D97 D(24,25,35,36) -43.2023 -DE/DX = 0.0 ! ! D98 D(26,25,35,36) 80.1371 -DE/DX = 0.0 ! ! D99 D(29,25,35,36) -162.8837 -DE/DX = 0.0 ! ! D100 D(25,26,27,11) -54.5846 -DE/DX = 0.0 ! ! D101 D(25,26,27,23) 64.242 -DE/DX = 0.0 ! ! D102 D(25,26,27,31) -177.1425 -DE/DX = 0.0 ! ! D103 D(30,26,27,11) -170.6031 -DE/DX = 0.0 ! ! D104 D(30,26,27,23) -51.7765 -DE/DX = 0.0 ! ! D105 D(30,26,27,31) 66.839 -DE/DX = 0.0 ! ! D106 D(37,26,27,11) 71.1614 -DE/DX = 0.0 ! ! D107 D(37,26,27,23) -170.012 -DE/DX = 0.0 ! ! D108 D(37,26,27,31) -51.3964 -DE/DX = 0.0 ! ! D109 D(25,26,37,38) -46.5467 -DE/DX = 0.0 ! ! D110 D(27,26,37,38) -172.4125 -DE/DX = 0.0 ! ! D111 D(30,26,37,38) 72.3019 -DE/DX = 0.0 ! ! D112 D(24,34,46,42) 107.8081 -DE/DX = 0.0 ! ! D113 D(24,34,46,45) -131.548 -DE/DX = 0.0 ! ! D114 D(24,34,46,50) -11.6931 -DE/DX = 0.0 ! ! D115 D(23,39,40,89) -179.6264 -DE/DX = 0.0 ! ! D116 D(41,39,40,89) 0.5393 -DE/DX = 0.0 ! ! D117 D(39,40,89,90) 56.7678 -DE/DX = 0.0 ! ! D118 D(39,40,89,91) 176.3017 -DE/DX = 0.0 ! ! D119 D(39,40,89,92) -64.4516 -DE/DX = 0.0 ! ! D120 D(47,42,46,34) -177.5611 -DE/DX = 0.0 ! ! D121 D(47,42,46,45) 63.2438 -DE/DX = 0.0 ! ! D122 D(47,42,46,50) -58.5847 -DE/DX = 0.0 ! ! D123 D(52,42,46,34) 61.2565 -DE/DX = 0.0 ! ! D124 D(52,42,46,45) -57.9385 -DE/DX = 0.0 ! ! D125 D(52,42,46,50) -179.767 -DE/DX = 0.0 ! ! D126 D(58,42,46,34) -64.0947 -DE/DX = 0.0 ! ! D127 D(58,42,46,45) 176.7103 -DE/DX = 0.0 ! ! D128 D(58,42,46,50) 54.8818 -DE/DX = 0.0 ! ! D129 D(46,42,52,43) 22.8914 -DE/DX = 0.0 ! ! D130 D(47,42,52,43) -96.8355 -DE/DX = 0.0 ! ! D131 D(58,42,52,43) 145.7388 -DE/DX = 0.0 ! ! D132 D(46,42,58,59) 109.2656 -DE/DX = 0.0 ! ! D133 D(46,42,58,60) -67.7505 -DE/DX = 0.0 ! ! D134 D(46,42,58,93) -32.9265 -DE/DX = 0.0 ! ! D135 D(47,42,58,59) -136.1741 -DE/DX = 0.0 ! ! D136 D(47,42,58,60) 46.8098 -DE/DX = 0.0 ! ! D137 D(47,42,58,93) 81.6339 -DE/DX = 0.0 ! ! D138 D(52,42,58,59) -16.2907 -DE/DX = 0.0 ! ! D139 D(52,42,58,60) 166.6932 -DE/DX = 0.0 ! ! D140 D(52,42,58,93) -158.4828 -DE/DX = 0.0 ! ! D141 D(51,43,44,45) 64.7503 -DE/DX = 0.0 ! ! D142 D(51,43,44,48) -54.9078 -DE/DX = 0.0 ! ! D143 D(51,43,44,54) -177.2712 -DE/DX = 0.0 ! ! D144 D(52,43,44,45) -57.1753 -DE/DX = 0.0 ! ! D145 D(52,43,44,48) -176.8334 -DE/DX = 0.0 ! ! D146 D(52,43,44,54) 60.8031 -DE/DX = 0.0 ! ! D147 D(53,43,44,45) -173.5754 -DE/DX = 0.0 ! ! D148 D(53,43,44,48) 66.7665 -DE/DX = 0.0 ! ! D149 D(53,43,44,54) -55.597 -DE/DX = 0.0 ! ! D150 D(44,43,52,42) 33.7886 -DE/DX = 0.0 ! ! D151 D(51,43,52,42) -89.7434 -DE/DX = 0.0 ! ! D152 D(53,43,52,42) 150.6572 -DE/DX = 0.0 ! ! D153 D(44,43,53,69) -158.1178 -DE/DX = 0.0 ! ! D154 D(51,43,53,69) -35.8601 -DE/DX = 0.0 ! ! D155 D(52,43,53,69) 82.5333 -DE/DX = 0.0 ! ! D156 D(43,44,45,46) 21.6176 -DE/DX = 0.0 ! ! D157 D(43,44,45,49) 138.1541 -DE/DX = 0.0 ! ! D158 D(43,44,45,56) -105.1899 -DE/DX = 0.0 ! ! D159 D(48,44,45,46) 141.2206 -DE/DX = 0.0 ! ! D160 D(48,44,45,49) -102.243 -DE/DX = 0.0 ! ! D161 D(48,44,45,56) 14.413 -DE/DX = 0.0 ! ! D162 D(54,44,45,46) -98.2732 -DE/DX = 0.0 ! ! D163 D(54,44,45,49) 18.2632 -DE/DX = 0.0 ! ! D164 D(54,44,45,56) 134.9192 -DE/DX = 0.0 ! ! D165 D(43,44,54,55) 50.2597 -DE/DX = 0.0 ! ! D166 D(45,44,54,55) 172.1002 -DE/DX = 0.0 ! ! D167 D(48,44,54,55) -69.8125 -DE/DX = 0.0 ! ! D168 D(44,45,46,34) -86.2796 -DE/DX = 0.0 ! ! D169 D(44,45,46,42) 32.5136 -DE/DX = 0.0 ! ! D170 D(44,45,46,50) 154.3613 -DE/DX = 0.0 ! ! D171 D(49,45,46,34) 158.7897 -DE/DX = 0.0 ! ! D172 D(49,45,46,42) -82.4172 -DE/DX = 0.0 ! ! D173 D(49,45,46,50) 39.4306 -DE/DX = 0.0 ! ! D174 D(56,45,46,34) 42.0247 -DE/DX = 0.0 ! ! D175 D(56,45,46,42) 160.8178 -DE/DX = 0.0 ! ! D176 D(56,45,46,50) -77.3344 -DE/DX = 0.0 ! ! D177 D(44,45,56,57) 91.6553 -DE/DX = 0.0 ! ! D178 D(46,45,56,57) -35.5721 -DE/DX = 0.0 ! ! D179 D(49,45,56,57) -152.7937 -DE/DX = 0.0 ! ! D180 D(43,53,69,65) 123.1596 -DE/DX = 0.0 ! ! D181 D(43,53,69,68) -116.7372 -DE/DX = 0.0 ! ! D182 D(43,53,69,73) 3.3958 -DE/DX = 0.0 ! ! D183 D(42,58,59,61) -5.1994 -DE/DX = 0.0 ! ! D184 D(60,58,59,61) 171.7721 -DE/DX = 0.0 ! ! D185 D(93,58,59,61) 145.3617 -DE/DX = 0.0 ! ! D186 D(58,59,61,62) 70.8731 -DE/DX = 0.0 ! ! D187 D(58,59,61,63) -169.535 -DE/DX = 0.0 ! ! D188 D(58,59,61,64) -52.3962 -DE/DX = 0.0 ! ! D189 D(70,65,69,53) -176.4812 -DE/DX = 0.0 ! ! D190 D(70,65,69,68) 64.7123 -DE/DX = 0.0 ! ! D191 D(70,65,69,73) -56.9613 -DE/DX = 0.0 ! ! D192 D(75,65,69,53) 62.9847 -DE/DX = 0.0 ! ! D193 D(75,65,69,68) -55.8218 -DE/DX = 0.0 ! ! D194 D(75,65,69,73) -177.4955 -DE/DX = 0.0 ! ! D195 D(82,65,69,53) -59.4914 -DE/DX = 0.0 ! ! D196 D(82,65,69,68) -178.2979 -DE/DX = 0.0 ! ! D197 D(82,65,69,73) 60.0284 -DE/DX = 0.0 ! ! D198 D(69,65,75,66) 59.2696 -DE/DX = 0.0 ! ! D199 D(70,65,75,66) -60.1781 -DE/DX = 0.0 ! ! D200 D(82,65,75,66) -177.0358 -DE/DX = 0.0 ! ! D201 D(69,65,82,83) 158.1971 -DE/DX = 0.0 ! ! D202 D(69,65,82,84) -24.7382 -DE/DX = 0.0 ! ! D203 D(70,65,82,83) -84.1609 -DE/DX = 0.0 ! ! D204 D(70,65,82,84) 92.9038 -DE/DX = 0.0 ! ! D205 D(75,65,82,83) 34.5269 -DE/DX = 0.0 ! ! D206 D(75,65,82,84) -148.4084 -DE/DX = 0.0 ! ! D207 D(74,66,67,68) 169.9458 -DE/DX = 0.0 ! ! D208 D(74,66,67,71) 51.6575 -DE/DX = 0.0 ! ! D209 D(74,66,67,78) -64.2243 -DE/DX = 0.0 ! ! D210 D(75,66,67,68) 53.481 -DE/DX = 0.0 ! ! D211 D(75,66,67,71) -64.8074 -DE/DX = 0.0 ! ! D212 D(75,66,67,78) 179.3109 -DE/DX = 0.0 ! ! D213 D(76,66,67,68) -69.4996 -DE/DX = 0.0 ! ! D214 D(76,66,67,71) 172.2121 -DE/DX = 0.0 ! ! D215 D(76,66,67,78) 56.3303 -DE/DX = 0.0 ! ! D216 D(67,66,75,65) -58.3598 -DE/DX = 0.0 ! ! D217 D(74,66,75,65) -178.3076 -DE/DX = 0.0 ! ! D218 D(76,66,75,65) 61.1494 -DE/DX = 0.0 ! ! D219 D(67,66,76,77) -166.9143 -DE/DX = 0.0 ! ! D220 D(74,66,76,77) -46.7595 -DE/DX = 0.0 ! ! D221 D(75,66,76,77) 69.9312 -DE/DX = 0.0 ! ! D222 D(66,67,68,69) -50.7022 -DE/DX = 0.0 ! ! D223 D(66,67,68,72) 67.4117 -DE/DX = 0.0 ! ! D224 D(66,67,68,80) -175.6651 -DE/DX = 0.0 ! ! D225 D(71,67,68,69) 67.1937 -DE/DX = 0.0 ! ! D226 D(71,67,68,72) -174.6924 -DE/DX = 0.0 ! ! D227 D(71,67,68,80) -57.7691 -DE/DX = 0.0 ! ! D228 D(78,67,68,69) -175.0491 -DE/DX = 0.0 ! ! D229 D(78,67,68,72) -56.9352 -DE/DX = 0.0 ! ! D230 D(78,67,68,80) 59.988 -DE/DX = 0.0 ! ! D231 D(66,67,78,79) -50.3432 -DE/DX = 0.0 ! ! D232 D(68,67,78,79) 73.8535 -DE/DX = 0.0 ! ! D233 D(71,67,78,79) -167.1518 -DE/DX = 0.0 ! ! D234 D(67,68,69,53) -66.7717 -DE/DX = 0.0 ! ! D235 D(67,68,69,65) 52.1897 -DE/DX = 0.0 ! ! D236 D(67,68,69,73) 173.6089 -DE/DX = 0.0 ! ! D237 D(72,68,69,53) 175.0292 -DE/DX = 0.0 ! ! D238 D(72,68,69,65) -66.0094 -DE/DX = 0.0 ! ! D239 D(72,68,69,73) 55.4098 -DE/DX = 0.0 ! ! D240 D(80,68,69,53) 58.926 -DE/DX = 0.0 ! ! D241 D(80,68,69,65) 177.8873 -DE/DX = 0.0 ! ! D242 D(80,68,69,73) -60.6935 -DE/DX = 0.0 ! ! D243 D(67,68,80,81) 78.2375 -DE/DX = 0.0 ! ! D244 D(69,68,80,81) -46.0208 -DE/DX = 0.0 ! ! D245 D(72,68,80,81) -163.4617 -DE/DX = 0.0 ! ! D246 D(65,82,83,85) 178.1219 -DE/DX = 0.0 ! ! D247 D(84,82,83,85) 1.108 -DE/DX = 0.0 ! ! D248 D(82,83,85,86) -60.3931 -DE/DX = 0.0 ! ! D249 D(82,83,85,87) 60.5009 -DE/DX = 0.0 ! ! D250 D(82,83,85,88) 179.9583 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 20 0.663 Angstoms. Leave Link 103 at Thu Oct 23 07:15:02 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.520185 0.477235 1.907705 2 6 0 -4.751677 -0.513789 -0.232831 3 6 0 -6.087289 0.198779 -0.400466 4 6 0 -6.811547 0.169737 0.968184 5 6 0 -5.851056 0.455140 2.091908 6 1 0 -6.698258 -0.343647 -1.131474 7 1 0 -7.594842 0.940556 0.950546 8 1 0 -6.262570 0.612748 3.082532 9 1 0 -4.918221 -1.514217 0.174954 10 8 0 -3.934702 0.223963 0.695462 11 8 0 -4.001954 -0.555299 -1.411691 12 8 0 -5.828862 1.539132 -0.837975 13 1 0 -6.682840 1.961889 -1.020018 14 8 0 -7.491195 -1.071808 1.127965 15 1 0 -6.950141 -1.655806 1.682364 16 6 0 -3.467475 0.606496 2.984600 17 8 0 -3.662358 1.428298 4.025966 18 8 0 -2.473620 -0.081986 2.928949 19 6 0 -4.557760 2.554591 4.016222 20 1 0 -4.053463 3.336009 4.586484 21 1 0 -4.758792 2.905064 3.001243 22 1 0 -5.495551 2.292872 4.513736 23 6 0 -2.564324 -1.533067 -3.089852 24 6 0 -0.931072 -0.749700 -1.495188 25 6 0 -1.400014 -1.652440 -0.332204 26 6 0 -2.556215 -2.543685 -0.831108 27 6 0 -3.451074 -1.823932 -1.846598 28 1 0 -2.609709 -2.404818 -3.747035 29 1 0 -1.767052 -1.019549 0.479566 30 1 0 -2.101424 -3.379262 -1.389501 31 1 0 -4.284050 -2.475256 -2.132926 32 1 0 -1.473506 0.197010 -1.461281 33 8 0 -1.190972 -1.372497 -2.762682 34 8 0 0.438717 -0.533482 -1.419674 35 8 0 -0.388791 -2.453101 0.255357 36 1 0 0.160283 -2.839052 -0.447037 37 8 0 -3.339776 -3.047895 0.234800 38 1 0 -2.720368 -3.384285 0.905821 39 6 0 -3.078321 -0.320028 -3.879387 40 8 0 -3.926647 -0.702815 -4.828513 41 8 0 -2.754350 0.835410 -3.662200 42 6 0 1.322423 1.681636 -0.995255 43 6 0 3.233589 0.174217 -0.652746 44 6 0 3.457658 0.314619 -2.158062 45 6 0 2.134209 0.290580 -2.960233 46 6 0 0.923817 0.665087 -2.080948 47 1 0 1.645150 2.597682 -1.508775 48 1 0 4.079106 -0.526732 -2.492528 49 1 0 2.247806 1.071042 -3.719978 50 1 0 0.126461 1.077821 -2.702548 51 1 0 2.808749 -0.801472 -0.395936 52 8 0 2.357309 1.213750 -0.154093 53 8 0 4.465700 0.356357 -0.028356 54 8 0 4.066427 1.568017 -2.432683 55 1 0 4.831687 1.646257 -1.838039 56 8 0 1.906247 -0.918955 -3.645080 57 1 0 1.393029 -1.492973 -3.052813 58 6 0 0.054666 2.068776 -0.215243 59 8 0 -0.209774 1.714880 1.026720 60 8 0 -0.793338 2.715612 -0.828973 61 6 0 0.559128 0.815433 1.889030 62 1 0 1.494893 1.282732 2.190985 63 1 0 -0.105589 0.658258 2.736829 64 1 0 0.735655 -0.129243 1.375662 65 6 0 5.832448 -1.140164 1.290451 66 6 0 7.350910 0.586356 1.885996 67 6 0 6.239910 1.648492 1.964995 68 6 0 4.882306 0.980226 2.272828 69 6 0 4.634499 -0.185972 1.299491 70 1 0 5.910914 -1.594666 2.291217 71 1 0 6.172640 2.137028 0.987604 72 1 0 4.920775 0.574356 3.290380 73 1 0 3.729945 -0.731058 1.586209 74 1 0 8.274413 1.025806 1.495506 75 8 0 7.039421 -0.456165 0.977646 76 8 0 7.531857 0.108633 3.205463 77 1 0 8.355012 -0.404549 3.237484 78 8 0 6.583624 2.655664 2.889395 79 1 0 6.845222 2.201065 3.708467 80 8 0 3.807489 1.899170 2.260244 81 1 0 3.583507 2.070762 1.327363 82 6 0 5.628078 -2.285786 0.299129 83 8 0 6.780020 -2.843426 -0.073200 84 8 0 4.529297 -2.669609 -0.055088 85 6 0 6.672441 -3.962073 -0.977111 86 1 0 6.094972 -4.767972 -0.517691 87 1 0 6.186684 -3.653108 -1.905800 88 1 0 7.697458 -4.278948 -1.165617 89 6 0 -4.490753 0.334931 -5.664542 90 1 0 -3.691177 0.902823 -6.144121 91 1 0 -5.093180 -0.189282 -6.404404 92 1 0 -5.113484 1.003560 -5.064940 93 19 0 -3.274794 2.316379 -1.456842 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0859814 0.0296208 0.0263700 Leave Link 202 at Thu Oct 23 07:15:02 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 -- -129.86036 -19.31626 -19.30805 -19.29877 -19.29507 Alpha occ. eigenvalues -- -19.29238 -19.29061 -19.28117 -19.27448 -19.26481 Alpha occ. eigenvalues -- -19.26461 -19.25867 -19.25760 -19.25296 -19.25070 Alpha occ. eigenvalues -- -19.24938 -19.23828 -19.23819 -19.23346 -19.23061 Alpha occ. eigenvalues -- -19.22158 -19.22107 -19.21126 -19.20615 -19.19810 Alpha occ. eigenvalues -- -13.29619 -10.63810 -10.63782 -10.63741 -10.44075 Alpha occ. eigenvalues -- -10.42618 -10.42431 -10.41663 -10.40024 -10.39003 Alpha occ. eigenvalues -- -10.37853 -10.37711 -10.37546 -10.36963 -10.36551 Alpha occ. eigenvalues -- -10.36423 -10.35290 -10.35282 -10.35280 -10.34922 Alpha occ. eigenvalues -- -10.34755 -10.34290 -10.34025 -10.32560 -10.32313 Alpha occ. eigenvalues -- -10.32164 -10.31241 -10.31239 -10.30821 -10.30448 Alpha occ. eigenvalues -- -10.30257 -10.29588 -1.46441 -1.22832 -1.22098 Alpha occ. eigenvalues -- -1.20139 -1.19946 -1.19310 -1.17869 -1.16593 Alpha occ. eigenvalues -- -1.16199 -1.16045 -1.14449 -1.14126 -1.13776 Alpha occ. eigenvalues -- -1.13257 -1.13187 -1.11823 -1.11776 -1.11187 Alpha occ. eigenvalues -- -1.10703 -1.10192 -1.09058 -1.08781 -1.08725 Alpha occ. eigenvalues -- -1.07862 -1.06636 -0.92625 -0.91272 -0.89890 Alpha occ. eigenvalues -- -0.88140 -0.87676 -0.86894 -0.84223 -0.83849 Alpha occ. eigenvalues -- -0.83361 -0.83239 -0.83087 -0.83057 -0.82816 Alpha occ. eigenvalues -- -0.81124 -0.79297 -0.79099 -0.78086 -0.77887 Alpha occ. eigenvalues -- -0.76239 -0.75282 -0.73703 -0.72488 -0.71193 Alpha occ. eigenvalues -- -0.70808 -0.69953 -0.68873 -0.67762 -0.67072 Alpha occ. eigenvalues -- -0.66649 -0.66089 -0.65409 -0.64993 -0.64305 Alpha occ. eigenvalues -- -0.64107 -0.64018 -0.63375 -0.62865 -0.62713 Alpha occ. eigenvalues -- -0.62245 -0.62114 -0.61147 -0.60757 -0.60516 Alpha occ. eigenvalues -- -0.60208 -0.59952 -0.59384 -0.58994 -0.58823 Alpha occ. eigenvalues -- -0.58596 -0.58188 -0.57413 -0.57210 -0.57150 Alpha occ. eigenvalues -- -0.56803 -0.56678 -0.56495 -0.56277 -0.56205 Alpha occ. eigenvalues -- -0.55621 -0.55231 -0.55175 -0.54058 -0.53974 Alpha occ. eigenvalues -- -0.53831 -0.53774 -0.53515 -0.52869 -0.52763 Alpha occ. eigenvalues -- -0.52048 -0.51783 -0.51609 -0.50951 -0.50711 Alpha occ. eigenvalues -- -0.50630 -0.50242 -0.50133 -0.49917 -0.49387 Alpha occ. eigenvalues -- -0.49083 -0.48806 -0.48659 -0.47976 -0.47828 Alpha occ. eigenvalues -- -0.47445 -0.46489 -0.46415 -0.45974 -0.45841 Alpha occ. eigenvalues -- -0.45676 -0.45309 -0.45144 -0.44963 -0.44499 Alpha occ. eigenvalues -- -0.44083 -0.43676 -0.43525 -0.42696 -0.42542 Alpha occ. eigenvalues -- -0.42422 -0.42321 -0.41931 -0.41770 -0.41400 Alpha occ. eigenvalues -- -0.41218 -0.40937 -0.40273 -0.39607 -0.39445 Alpha occ. eigenvalues -- -0.39210 -0.38892 -0.38737 -0.38223 -0.38154 Alpha occ. eigenvalues -- -0.37729 -0.37716 -0.37648 -0.37329 -0.36962 Alpha occ. eigenvalues -- -0.36289 -0.36003 -0.35938 -0.35819 -0.34691 Alpha occ. eigenvalues -- -0.34536 -0.33748 -0.33035 -0.30769 Alpha virt. eigenvalues -- -0.14800 -0.12128 -0.11823 -0.10324 -0.08546 Alpha virt. eigenvalues -- -0.08165 -0.06606 -0.06557 -0.05076 -0.04072 Alpha virt. eigenvalues -- -0.03951 -0.02963 -0.02604 -0.02234 -0.01445 Alpha virt. eigenvalues -- -0.00863 -0.00670 -0.00310 0.00020 0.00233 Alpha virt. eigenvalues -- 0.00568 0.00973 0.01674 0.01791 0.02136 Alpha virt. eigenvalues -- 0.02673 0.02910 0.03182 0.03505 0.03623 Alpha virt. eigenvalues -- 0.03631 0.04017 0.04203 0.04414 0.04627 Alpha virt. eigenvalues -- 0.05160 0.05321 0.05488 0.05784 0.05855 Alpha virt. eigenvalues -- 0.06205 0.06575 0.06645 0.06899 0.07287 Alpha virt. eigenvalues -- 0.07438 0.07621 0.07712 0.07947 0.08284 Alpha virt. eigenvalues -- 0.08600 0.08682 0.09006 0.09110 0.09495 Alpha virt. eigenvalues -- 0.09679 0.09815 0.09892 0.10076 0.10415 Alpha virt. eigenvalues -- 0.10856 0.11000 0.11185 0.11201 0.11500 Alpha virt. eigenvalues -- 0.12230 0.12451 0.12676 0.12976 0.13115 Alpha virt. eigenvalues -- 0.13421 0.13676 0.13958 0.14171 0.14610 Alpha virt. eigenvalues -- 0.14834 0.15036 0.15513 0.15719 0.15943 Alpha virt. eigenvalues -- 0.16324 0.16712 0.17240 0.17794 0.18722 Alpha virt. eigenvalues -- 0.19013 0.19744 0.19961 0.20557 0.20742 Alpha virt. eigenvalues -- 0.21165 0.21550 0.21792 0.22004 0.22321 Alpha virt. eigenvalues -- 0.23512 0.23958 0.24948 0.25178 0.25545 Alpha virt. eigenvalues -- 0.25749 0.26345 0.26594 0.27544 0.27592 Alpha virt. eigenvalues -- 0.29848 0.30030 0.30502 0.31218 0.32010 Alpha virt. eigenvalues -- 0.32330 0.33176 0.34335 0.35450 0.37646 Alpha virt. eigenvalues -- 0.39181 0.39541 0.40434 0.41393 0.42018 Alpha virt. eigenvalues -- 0.42551 0.42774 0.43056 0.43761 0.43925 Alpha virt. eigenvalues -- 0.44267 0.44672 0.44992 0.45316 0.46127 Alpha virt. eigenvalues -- 0.46557 0.46812 0.46971 0.47208 0.47928 Alpha virt. eigenvalues -- 0.48019 0.48373 0.48720 0.48895 0.49220 Alpha virt. eigenvalues -- 0.49366 0.49483 0.49880 0.49986 0.50403 Alpha virt. eigenvalues -- 0.50918 0.51227 0.51496 0.51752 0.51889 Alpha virt. eigenvalues -- 0.52283 0.52459 0.52849 0.53187 0.53500 Alpha virt. eigenvalues -- 0.54113 0.54486 0.54907 0.55168 0.55451 Alpha virt. eigenvalues -- 0.55834 0.56540 0.56728 0.57133 0.57561 Alpha virt. eigenvalues -- 0.57971 0.58171 0.58783 0.59724 0.60442 Alpha virt. eigenvalues -- 0.60678 0.60859 0.62196 0.62382 0.62608 Alpha virt. eigenvalues -- 0.62698 0.63394 0.63765 0.64152 0.64851 Alpha virt. eigenvalues -- 0.65037 0.65113 0.65341 0.66243 0.67082 Alpha virt. eigenvalues -- 0.67867 0.68486 0.69326 0.69830 0.69989 Alpha virt. eigenvalues -- 0.70154 0.70872 0.71215 0.71402 0.71852 Alpha virt. eigenvalues -- 0.72135 0.72556 0.73180 0.73680 0.73910 Alpha virt. eigenvalues -- 0.74086 0.74411 0.74986 0.75148 0.75332 Alpha virt. eigenvalues -- 0.75618 0.75786 0.76169 0.76229 0.76453 Alpha virt. eigenvalues -- 0.77066 0.77632 0.77873 0.78091 0.78205 Alpha virt. eigenvalues -- 0.78495 0.79048 0.79095 0.79532 0.79607 Alpha virt. eigenvalues -- 0.79737 0.80282 0.80439 0.81111 0.81218 Alpha virt. eigenvalues -- 0.81558 0.81958 0.82447 0.82879 0.83345 Alpha virt. eigenvalues -- 0.83411 0.84053 0.84710 0.85119 0.85579 Alpha virt. eigenvalues -- 0.85681 0.86730 0.86837 0.87168 0.87232 Alpha virt. eigenvalues -- 0.87710 0.88103 0.88514 0.88617 0.88886 Alpha virt. eigenvalues -- 0.89122 0.89405 0.89869 0.90144 0.90426 Alpha virt. eigenvalues -- 0.91075 0.91757 0.92038 0.92695 0.92953 Alpha virt. eigenvalues -- 0.93198 0.93706 0.93828 0.94166 0.94669 Alpha virt. eigenvalues -- 0.95840 0.96030 0.96419 0.97062 0.97128 Alpha virt. eigenvalues -- 0.97311 0.97822 0.98316 0.98876 0.99356 Alpha virt. eigenvalues -- 0.99658 1.00032 1.00452 1.00791 1.01127 Alpha virt. eigenvalues -- 1.02022 1.02251 1.02748 1.03128 1.03564 Alpha virt. eigenvalues -- 1.03751 1.04407 1.04883 1.05216 1.05914 Alpha virt. eigenvalues -- 1.06091 1.07029 1.07798 1.08217 1.08624 Alpha virt. eigenvalues -- 1.09132 1.10026 1.10345 1.10729 1.11070 Alpha virt. eigenvalues -- 1.11510 1.12050 1.12528 1.13438 1.13750 Alpha virt. eigenvalues -- 1.14613 1.15323 1.16339 1.16856 1.17318 Alpha virt. eigenvalues -- 1.18460 1.18557 1.19292 1.20134 1.20527 Alpha virt. eigenvalues -- 1.21085 1.21795 1.22277 1.22424 1.22838 Alpha virt. eigenvalues -- 1.23484 1.24111 1.25071 1.25454 1.26033 Alpha virt. eigenvalues -- 1.26384 1.27430 1.27530 1.27769 1.29203 Alpha virt. eigenvalues -- 1.29395 1.30394 1.31299 1.31672 1.31895 Alpha virt. eigenvalues -- 1.32438 1.33359 1.33418 1.33696 1.33972 Alpha virt. eigenvalues -- 1.34971 1.35584 1.35850 1.36697 1.37121 Alpha virt. eigenvalues -- 1.37815 1.38387 1.39593 1.39860 1.40271 Alpha virt. eigenvalues -- 1.41054 1.41638 1.42795 1.43120 1.44130 Alpha virt. eigenvalues -- 1.44871 1.45024 1.45228 1.45534 1.46354 Alpha virt. eigenvalues -- 1.47098 1.47998 1.48484 1.49536 1.49825 Alpha virt. eigenvalues -- 1.50521 1.50692 1.51204 1.52112 1.52440 Alpha virt. eigenvalues -- 1.53168 1.53684 1.53841 1.54494 1.54946 Alpha virt. eigenvalues -- 1.55472 1.56256 1.56645 1.57618 1.57802 Alpha virt. eigenvalues -- 1.58081 1.58539 1.59519 1.60010 1.60127 Alpha virt. eigenvalues -- 1.60305 1.61036 1.62143 1.62480 1.62504 Alpha virt. eigenvalues -- 1.62858 1.63399 1.64585 1.64833 1.65019 Alpha virt. eigenvalues -- 1.65628 1.65890 1.66106 1.66642 1.66944 Alpha virt. eigenvalues -- 1.67099 1.67413 1.67792 1.67999 1.69181 Alpha virt. eigenvalues -- 1.69392 1.70039 1.70500 1.71055 1.71440 Alpha virt. eigenvalues -- 1.72100 1.72508 1.72794 1.73038 1.73847 Alpha virt. eigenvalues -- 1.74148 1.74875 1.74983 1.75568 1.76008 Alpha virt. eigenvalues -- 1.76111 1.76782 1.77140 1.77512 1.78291 Alpha virt. eigenvalues -- 1.78742 1.79282 1.79455 1.79795 1.80286 Alpha virt. eigenvalues -- 1.81010 1.81776 1.81890 1.82200 1.82557 Alpha virt. eigenvalues -- 1.83015 1.83370 1.84093 1.84525 1.84632 Alpha virt. eigenvalues -- 1.85240 1.85662 1.85835 1.86584 1.87496 Alpha virt. eigenvalues -- 1.88081 1.88179 1.88974 1.89534 1.89654 Alpha virt. eigenvalues -- 1.90043 1.90285 1.90866 1.91273 1.91903 Alpha virt. eigenvalues -- 1.92088 1.92532 1.93196 1.93547 1.94002 Alpha virt. eigenvalues -- 1.94237 1.94555 1.95187 1.95265 1.96661 Alpha virt. eigenvalues -- 1.97556 1.98106 1.98348 1.98518 1.98699 Alpha virt. eigenvalues -- 1.99435 1.99670 2.00240 2.00530 2.01361 Alpha virt. eigenvalues -- 2.02118 2.02213 2.02549 2.02891 2.03555 Alpha virt. eigenvalues -- 2.04144 2.04855 2.05521 2.05615 2.05893 Alpha virt. eigenvalues -- 2.06268 2.07007 2.07055 2.07540 2.08677 Alpha virt. eigenvalues -- 2.09284 2.09533 2.09645 2.10461 2.11694 Alpha virt. eigenvalues -- 2.12401 2.12644 2.13085 2.13329 2.14194 Alpha virt. eigenvalues -- 2.14492 2.14773 2.15293 2.15640 2.16098 Alpha virt. eigenvalues -- 2.16439 2.17309 2.18281 2.18893 2.19187 Alpha virt. eigenvalues -- 2.19662 2.20158 2.20685 2.20886 2.21522 Alpha virt. eigenvalues -- 2.21554 2.22118 2.23139 2.23285 2.24478 Alpha virt. eigenvalues -- 2.24688 2.25167 2.25476 2.25953 2.28178 Alpha virt. eigenvalues -- 2.28805 2.29349 2.30379 2.30935 2.32775 Alpha virt. eigenvalues -- 2.32867 2.33291 2.33689 2.35077 2.35398 Alpha virt. eigenvalues -- 2.35842 2.36091 2.37163 2.37847 2.38814 Alpha virt. eigenvalues -- 2.39149 2.39402 2.40796 2.41068 2.42396 Alpha virt. eigenvalues -- 2.43214 2.43925 2.44400 2.44801 2.45852 Alpha virt. eigenvalues -- 2.46518 2.46527 2.47386 2.47776 2.48316 Alpha virt. eigenvalues -- 2.49035 2.49657 2.49816 2.50961 2.51586 Alpha virt. eigenvalues -- 2.51764 2.52984 2.53241 2.54256 2.54684 Alpha virt. eigenvalues -- 2.54930 2.55312 2.55775 2.56190 2.56698 Alpha virt. eigenvalues -- 2.57223 2.58008 2.59560 2.60019 2.60344 Alpha virt. eigenvalues -- 2.60962 2.62887 2.63895 2.64604 2.65088 Alpha virt. eigenvalues -- 2.66718 2.67233 2.67497 2.68262 2.69854 Alpha virt. eigenvalues -- 2.71645 2.71960 2.72982 2.74264 2.75495 Alpha virt. eigenvalues -- 2.77992 2.79072 2.79425 2.79696 2.81389 Alpha virt. eigenvalues -- 2.81856 2.82222 2.82840 2.84338 2.85206 Alpha virt. eigenvalues -- 2.85631 2.87430 2.87760 2.88340 2.88723 Alpha virt. eigenvalues -- 2.89817 2.90014 2.91401 2.92174 2.93339 Alpha virt. eigenvalues -- 2.93806 2.95526 2.96140 2.97142 2.97660 Alpha virt. eigenvalues -- 2.98338 2.98700 3.01867 3.02814 3.03746 Alpha virt. eigenvalues -- 3.03973 3.05865 3.07804 3.08920 3.11130 Alpha virt. eigenvalues -- 3.12399 3.14704 3.62241 3.68004 3.73142 Alpha virt. eigenvalues -- 3.75888 3.78702 3.79408 3.81354 3.83274 Alpha virt. eigenvalues -- 3.86973 3.88119 3.90791 3.91898 3.93866 Alpha virt. eigenvalues -- 3.95170 3.97008 3.99689 4.02276 4.03451 Alpha virt. eigenvalues -- 4.06759 4.09996 4.11749 4.14756 4.16532 Alpha virt. eigenvalues -- 4.18169 4.19526 4.19647 4.21062 4.24578 Alpha virt. eigenvalues -- 4.25838 4.26390 4.27948 4.28143 4.30027 Alpha virt. eigenvalues -- 4.34142 4.36920 4.37591 4.41524 4.43336 Alpha virt. eigenvalues -- 4.44183 4.46103 4.47925 4.50995 4.54275 Alpha virt. eigenvalues -- 4.55501 4.56448 4.61196 4.62106 4.63294 Alpha virt. eigenvalues -- 4.68404 4.68639 4.77311 4.88263 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.307164 2 C 0.342690 3 C 0.075755 4 C 0.100257 5 C -0.245374 6 H 0.183131 7 H 0.159691 8 H 0.183246 9 H 0.206800 10 O -0.525380 11 O -0.559651 12 O -0.657992 13 H 0.429707 14 O -0.611955 15 H 0.410507 16 C 0.580474 17 O -0.426523 18 O -0.422887 19 C -0.237417 20 H 0.205640 21 H 0.167015 22 H 0.180042 23 C 0.018518 24 C 0.347145 25 C 0.055750 26 C 0.137805 27 C 0.070789 28 H 0.207228 29 H 0.211139 30 H 0.149795 31 H 0.189206 32 H 0.132920 33 O -0.506036 34 O -0.526978 35 O -0.622909 36 H 0.408783 37 O -0.643105 38 H 0.427325 39 C 0.682946 40 O -0.431443 41 O -0.522633 42 C 0.108654 43 C 0.370267 44 C 0.057790 45 C 0.137790 46 C -0.000666 47 H 0.201773 48 H 0.167120 49 H 0.185292 50 H 0.197534 51 H 0.166818 52 O -0.551224 53 O -0.532017 54 O -0.640534 55 H 0.416378 56 O -0.623763 57 H 0.405250 58 C 0.630023 59 O -0.439576 60 O -0.538102 61 C -0.270907 62 H 0.214018 63 H 0.207071 64 H 0.188237 65 C 0.040490 66 C 0.284704 67 C 0.116560 68 C 0.108597 69 C 0.073169 70 H 0.177555 71 H 0.146151 72 H 0.152493 73 H 0.163063 74 H 0.159676 75 O -0.482279 76 O -0.628662 77 H 0.416347 78 O -0.618295 79 H 0.404709 80 O -0.630103 81 H 0.412781 82 C 0.639681 83 O -0.429528 84 O -0.502141 85 C -0.226282 86 H 0.176895 87 H 0.176725 88 H 0.183563 89 C -0.243798 90 H 0.203809 91 H 0.201636 92 H 0.179478 93 K 0.654593 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.307164 2 C 0.549490 3 C 0.258886 4 C 0.259948 5 C -0.062128 10 O -0.525380 11 O -0.559651 12 O -0.228285 14 O -0.201448 16 C 0.580474 17 O -0.426523 18 O -0.422887 19 C 0.315280 23 C 0.225745 24 C 0.480066 25 C 0.266889 26 C 0.287600 27 C 0.259996 33 O -0.506036 34 O -0.526978 35 O -0.214126 37 O -0.215780 39 C 0.682946 40 O -0.431443 41 O -0.522633 42 C 0.310428 43 C 0.537085 44 C 0.224910 45 C 0.323081 46 C 0.196868 52 O -0.551224 53 O -0.532017 54 O -0.224156 56 O -0.218513 58 C 0.630023 59 O -0.439576 60 O -0.538102 61 C 0.338418 65 C 0.218045 66 C 0.444381 67 C 0.262711 68 C 0.261090 69 C 0.236232 75 O -0.482279 76 O -0.212315 78 O -0.213586 80 O -0.217322 82 C 0.639681 83 O -0.429528 84 O -0.502141 85 C 0.310902 89 C 0.341125 93 K 0.654593 Electronic spatial extent (au): = 40643.0698 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -14.0149 Y= 0.4882 Z= -3.8962 Tot= 14.5546 Quadrupole moment (field-independent basis, Debye-Ang): XX= -144.7798 YY= -274.1976 ZZ= -267.0689 XY= -55.6271 XZ= 29.5799 YZ= -2.0552 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 83.9023 YY= -45.5155 ZZ= -38.3868 XY= -55.6271 XZ= 29.5799 YZ= -2.0552 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.6977 YYY= -83.9509 ZZZ= 99.4246 XYY= -95.2174 XXY= 13.9730 XXZ= 118.1764 XZZ= -212.9217 YZZ= 17.0061 YYZ= 20.3886 XYZ= -33.7178 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27880.3755 YYYY= -4726.2977 ZZZZ= -8470.5060 XXXY= -1787.6071 XXXZ= -187.2224 YYYX= -157.1161 YYYZ= -718.2138 ZZZX= -625.8410 ZZZY= -722.3183 XXYY= -5861.2705 XXZZ= -5676.3110 YYZZ= -2277.7917 XXYZ= -331.0919 YYXZ= -773.5421 ZZXY= -184.2410 N-N= 9.048081960483D+03 E-N=-2.626816770086D+04 KE= 3.470118106270D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Oct 23 07:15:02 2014, MaxMem= 1048576000 cpu: 4.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l9999.exe) 1\1\GINC-SWIIP25\FOpt\RB3LYP\6-31G(d)\C28H40K1O24(1+)\DMENDIVE\23-Oct- 2014\0\\#P B3LYP/6-31G* # Opt Freq NoSymm\\input0708.dat, no previous checkpoint file, 21/10/2014\\1,1\C,-4.5201854183,0.4772352872,1.907704 9289\C,-4.7516765319,-0.5137887708,-0.2328306208\C,-6.087289283,0.1987 792208,-0.4004658227\C,-6.8115468709,0.1697370158,0.9681842899\C,-5.85 10556164,0.4551397885,2.0919080412\H,-6.6982580378,-0.3436467726,-1.13 14740785\H,-7.5948423532,0.9405561124,0.9505461867\H,-6.2625701376,0.6 127477367,3.0825323393\H,-4.9182213333,-1.5142167742,0.1749535788\O,-3 .9347024401,0.2239631499,0.6954616245\O,-4.0019537798,-0.5552986396,-1 .4116907215\O,-5.8288618506,1.5391323485,-0.8379749282\H,-6.6828403752 ,1.9618889244,-1.0200181113\O,-7.4911951501,-1.0718083465,1.1279647735 \H,-6.950140741,-1.6558064965,1.682364063\C,-3.467475188,0.6064960753, 2.9846003252\O,-3.6623579121,1.4282978498,4.0259662682\O,-2.4736202399 ,-0.0819856978,2.9289490209\C,-4.5577598212,2.5545912991,4.0162218459\ H,-4.0534631429,3.3360089809,4.5864837105\H,-4.7587924903,2.9050640343 ,3.0012430591\H,-5.4955512836,2.292871504,4.5137363754\C,-2.5643235375 ,-1.5330666492,-3.0898516533\C,-0.9310721612,-0.7497004774,-1.49518798 59\C,-1.4000137532,-1.6524403017,-0.3322038557\C,-2.5562152844,-2.5436 85134,-0.8311076471\C,-3.451073502,-1.8239320926,-1.8465976162\H,-2.60 97090626,-2.4048178086,-3.7470351037\H,-1.7670519568,-1.0195486491,0.4 79566008\H,-2.1014239186,-3.3792621467,-1.3895010918\H,-4.284049954,-2 .4752559148,-2.1329259096\H,-1.4735057964,0.1970103319,-1.4612814858\O ,-1.1909720526,-1.3724965933,-2.7626817942\O,0.4387169533,-0.533482499 8,-1.4196735713\O,-0.3887909868,-2.4531012778,0.2553571048\H,0.1602827 038,-2.8390520716,-0.4470368395\O,-3.3397757332,-3.0478950221,0.234800 0157\H,-2.7203677784,-3.384285189,0.9058206651\C,-3.0783211062,-0.3200 27711,-3.8793874651\O,-3.9266473413,-0.7028149789,-4.8285127658\O,-2.7 543503688,0.8354104193,-3.6621995534\C,1.3224230834,1.681635579,-0.995 2547291\C,3.2335893459,0.1742169277,-0.652746153\C,3.4576581052,0.3146 189606,-2.1580616349\C,2.1342087486,0.2905795526,-2.9602332135\C,0.923 8173474,0.6650871564,-2.080948172\H,1.6451500606,2.597681761,-1.508774 9765\H,4.0791064786,-0.5267320374,-2.4925276428\H,2.2478056341,1.07104 16616,-3.7199784788\H,0.1264611657,1.0778207002,-2.7025481799\H,2.8087 488418,-0.8014722967,-0.3959363175\O,2.3573090809,1.2137499209,-0.1540 927568\O,4.4656999773,0.3563566818,-0.0283558513\O,4.0664269207,1.5680 166759,-2.4326831648\H,4.8316868078,1.6462571275,-1.8380394563\O,1.906 2473706,-0.9189551591,-3.6450799692\H,1.3930285563,-1.4929732466,-3.05 28129228\C,0.0546658864,2.0687758976,-0.215242833\O,-0.2097742362,1.71 48795321,1.0267200959\O,-0.7933377764,2.7156123246,-0.8289728333\C,0.5 591284762,0.8154334766,1.8890299969\H,1.4948927591,1.2827319509,2.1909 852768\H,-0.1055889344,0.6582583639,2.7368292788\H,0.7356551041,-0.129 2432386,1.3756624951\C,5.8324483231,-1.1401639198,1.2904512422\C,7.350 9103881,0.5863562605,1.8859957345\C,6.2399098454,1.6484924216,1.964994 8547\C,4.8823064543,0.9802259873,2.2728276657\C,4.6344986047,-0.185972 064,1.299491444\H,5.9109136992,-1.5946661956,2.2912165866\H,6.17264026 36,2.1370276583,0.9876037761\H,4.9207745001,0.5743563465,3.2903800358\ H,3.7299450675,-0.7310575563,1.5862088731\H,8.2744128461,1.0258062959, 1.4955062101\O,7.0394206505,-0.4561646452,0.9776462049\O,7.5318571086, 0.1086333076,3.2054632513\H,8.3550117379,-0.4045493676,3.2374843011\O, 6.5836241043,2.6556641815,2.8893947081\H,6.8452216011,2.2010648517,3.7 084674094\O,3.807488858,1.8991700019,2.2602437919\H,3.5835074623,2.070 7619591,1.3273627891\C,5.6280778651,-2.2857860508,0.2991290182\O,6.780 0204722,-2.8434259072,-0.0731998836\O,4.5292972031,-2.6696092283,-0.05 5088217\C,6.6724413092,-3.9620726989,-0.9771114891\H,6.094971927,-4.76 79718125,-0.5176910702\H,6.18668417,-3.6531076466,-1.9058000952\H,7.69 74581587,-4.2789476805,-1.1656168769\C,-4.4907526562,0.3349309932,-5.6 645422215\H,-3.6911766214,0.9028233808,-6.1441205112\H,-5.0931800524,- 0.189281766,-6.4044041709\H,-5.1134843526,1.003559788,-5.0649403827\K, -3.2747941066,2.3163787702,-1.4568424398\\Version=ES64L-G09RevD.01\HF= -3496.0737076\RMSD=6.638e-09\RMSF=4.774e-06\Dipole=-5.5554895,0.114479 9,-1.1627706\Quadrupole=62.3793069,-33.8396469,-28.5396601,-41.3573571 ,21.9919017,-1.5280232\PG=C01 [X(C28H40K1O24)]\\@ IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Leave Link 9999 at Thu Oct 23 07:15:02 2014, MaxMem= 1048576000 cpu: 0.3 Job cpu time: 1 days 16 hours 10 minutes 32.0 seconds. File lengths (MBytes): RWF= 462 Int= 0 D2E= 0 Chk= 55 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 23 07:15:02 2014. (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe) Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Thu Oct 23 07:15:02 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" ------------------------------------------------------ input0708.dat, no previous checkpoint file, 21/10/2014 ------------------------------------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.5201854183,0.4772352872,1.9077049289 C,0,-4.7516765319,-0.5137887708,-0.2328306208 C,0,-6.087289283,0.1987792208,-0.4004658227 C,0,-6.8115468709,0.1697370158,0.9681842899 C,0,-5.8510556164,0.4551397885,2.0919080412 H,0,-6.6982580378,-0.3436467726,-1.1314740785 H,0,-7.5948423532,0.9405561124,0.9505461867 H,0,-6.2625701376,0.6127477367,3.0825323393 H,0,-4.9182213333,-1.5142167742,0.1749535788 O,0,-3.9347024401,0.2239631499,0.6954616245 O,0,-4.0019537798,-0.5552986396,-1.4116907215 O,0,-5.8288618506,1.5391323485,-0.8379749282 H,0,-6.6828403752,1.9618889244,-1.0200181113 O,0,-7.4911951501,-1.0718083465,1.1279647735 H,0,-6.950140741,-1.6558064965,1.682364063 C,0,-3.467475188,0.6064960753,2.9846003252 O,0,-3.6623579121,1.4282978498,4.0259662682 O,0,-2.4736202399,-0.0819856978,2.9289490209 C,0,-4.5577598212,2.5545912991,4.0162218459 H,0,-4.0534631429,3.3360089809,4.5864837105 H,0,-4.7587924903,2.9050640343,3.0012430591 H,0,-5.4955512836,2.292871504,4.5137363754 C,0,-2.5643235375,-1.5330666492,-3.0898516533 C,0,-0.9310721612,-0.7497004774,-1.4951879859 C,0,-1.4000137532,-1.6524403017,-0.3322038557 C,0,-2.5562152844,-2.543685134,-0.8311076471 C,0,-3.451073502,-1.8239320926,-1.8465976162 H,0,-2.6097090626,-2.4048178086,-3.7470351037 H,0,-1.7670519568,-1.0195486491,0.479566008 H,0,-2.1014239186,-3.3792621467,-1.3895010918 H,0,-4.284049954,-2.4752559148,-2.1329259096 H,0,-1.4735057964,0.1970103319,-1.4612814858 O,0,-1.1909720526,-1.3724965933,-2.7626817942 O,0,0.4387169533,-0.5334824998,-1.4196735713 O,0,-0.3887909868,-2.4531012778,0.2553571048 H,0,0.1602827038,-2.8390520716,-0.4470368395 O,0,-3.3397757332,-3.0478950221,0.2348000157 H,0,-2.7203677784,-3.384285189,0.9058206651 C,0,-3.0783211062,-0.320027711,-3.8793874651 O,0,-3.9266473413,-0.7028149789,-4.8285127658 O,0,-2.7543503688,0.8354104193,-3.6621995534 C,0,1.3224230834,1.681635579,-0.9952547291 C,0,3.2335893459,0.1742169277,-0.652746153 C,0,3.4576581052,0.3146189606,-2.1580616349 C,0,2.1342087486,0.2905795526,-2.9602332135 C,0,0.9238173474,0.6650871564,-2.080948172 H,0,1.6451500606,2.597681761,-1.5087749765 H,0,4.0791064786,-0.5267320374,-2.4925276428 H,0,2.2478056341,1.0710416616,-3.7199784788 H,0,0.1264611657,1.0778207002,-2.7025481799 H,0,2.8087488418,-0.8014722967,-0.3959363175 O,0,2.3573090809,1.2137499209,-0.1540927568 O,0,4.4656999773,0.3563566818,-0.0283558513 O,0,4.0664269207,1.5680166759,-2.4326831648 H,0,4.8316868078,1.6462571275,-1.8380394563 O,0,1.9062473706,-0.9189551591,-3.6450799692 H,0,1.3930285563,-1.4929732466,-3.0528129228 C,0,0.0546658864,2.0687758976,-0.215242833 O,0,-0.2097742362,1.7148795321,1.0267200959 O,0,-0.7933377764,2.7156123246,-0.8289728333 C,0,0.5591284762,0.8154334766,1.8890299969 H,0,1.4948927591,1.2827319509,2.1909852768 H,0,-0.1055889344,0.6582583639,2.7368292788 H,0,0.7356551041,-0.1292432386,1.3756624951 C,0,5.8324483231,-1.1401639198,1.2904512422 C,0,7.3509103881,0.5863562605,1.8859957345 C,0,6.2399098454,1.6484924216,1.9649948547 C,0,4.8823064543,0.9802259873,2.2728276657 C,0,4.6344986047,-0.185972064,1.299491444 H,0,5.9109136992,-1.5946661956,2.2912165866 H,0,6.1726402636,2.1370276583,0.9876037761 H,0,4.9207745001,0.5743563465,3.2903800358 H,0,3.7299450675,-0.7310575563,1.5862088731 H,0,8.2744128461,1.0258062959,1.4955062101 O,0,7.0394206505,-0.4561646452,0.9776462049 O,0,7.5318571086,0.1086333076,3.2054632513 H,0,8.3550117379,-0.4045493676,3.2374843011 O,0,6.5836241043,2.6556641815,2.8893947081 H,0,6.8452216011,2.2010648517,3.7084674094 O,0,3.807488858,1.8991700019,2.2602437919 H,0,3.5835074623,2.0707619591,1.3273627891 C,0,5.6280778651,-2.2857860508,0.2991290182 O,0,6.7800204722,-2.8434259072,-0.0731998836 O,0,4.5292972031,-2.6696092283,-0.055088217 C,0,6.6724413092,-3.9620726989,-0.9771114891 H,0,6.094971927,-4.7679718125,-0.5176910702 H,0,6.18668417,-3.6531076466,-1.9058000952 H,0,7.6974581587,-4.2789476805,-1.1656168769 C,0,-4.4907526562,0.3349309932,-5.6645422215 H,0,-3.6911766214,0.9028233808,-6.1441205112 H,0,-5.0931800524,-0.189281766,-6.4044041709 H,0,-5.1134843526,1.003559788,-5.0649403827 K,0,-3.2747941066,2.3163787702,-1.4568424398 Recover connectivity data from disk. NAtoms= 93 NQM= 93 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 1 16 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 NucSpn= 0 0 0 0 0 1 1 1 1 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 16 16 1 16 1 12 16 16 12 1 AtmWgt= 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 NucSpn= 0 0 1 0 1 0 0 0 0 1 AtZEff= -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 -5.6000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 12 12 12 12 12 1 1 1 AtmWgt= 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 0 0 0 0 0 1 1 1 AtZEff= -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 16 16 16 1 16 1 12 16 AtmWgt= 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 NucSpn= 1 1 0 0 0 1 0 1 0 0 AtZEff= -1.0000000 -1.0000000 -5.6000000 -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 16 12 12 12 12 12 1 1 1 1 AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= -5.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 16 16 16 1 16 1 12 16 16 AtmWgt= 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 NucSpn= 1 0 0 0 1 0 1 0 0 0 AtZEff= -1.0000000 -5.6000000 -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 AtZNuc= 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 12 1 1 1 12 12 12 12 12 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 0 1 1 1 0 0 0 0 0 1 AtZEff= -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 1 1 1 1 16 16 1 16 1 16 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 NucSpn= 1 1 1 1 0 0 1 0 1 0 AtZEff= -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 8.0000000 Atom 81 82 83 84 85 86 87 88 89 90 IAtWgt= 1 12 16 16 12 1 1 1 12 1 AtmWgt= 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 0 0 0 0 1 1 1 0 1 AtZEff= -1.0000000 -3.6000000 -5.6000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -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= 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 91 92 93 IAtWgt= 1 1 39 AtmWgt= 1.0078250 1.0078250 38.9637079 NucSpn= 1 1 3 AtZEff= -1.0000000 -1.0000000 -22.4200000 NQMom= 0.0000000 0.0000000 5.8500000 NMagM= 2.7928460 2.7928460 0.3914660 AtZNuc= 1.0000000 1.0000000 19.0000000 Leave Link 101 at Thu Oct 23 07:15:03 2014, MaxMem= 1048576000 cpu: 1.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3437 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.3698 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.5115 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5231 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0931 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.4399 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.3977 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5487 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0963 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.4334 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5056 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0991 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.4244 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0842 calculate D2E/DX2 analytically ! ! R15 R(11,27) 1.4498 calculate D2E/DX2 analytically ! ! R16 R(12,13) 0.9701 calculate D2E/DX2 analytically ! ! R17 R(14,15) 0.9701 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3408 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.2103 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4389 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.0909 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.0924 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.0934 calculate D2E/DX2 analytically ! ! R24 R(23,27) 1.5545 calculate D2E/DX2 analytically ! ! R25 R(23,28) 1.0927 calculate D2E/DX2 analytically ! ! R26 R(23,33) 1.4209 calculate D2E/DX2 analytically ! ! R27 R(23,39) 1.5359 calculate D2E/DX2 analytically ! ! R28 R(24,25) 1.5451 calculate D2E/DX2 analytically ! ! R29 R(24,32) 1.0916 calculate D2E/DX2 analytically ! ! R30 R(24,33) 1.436 calculate D2E/DX2 analytically ! ! R31 R(24,34) 1.3888 calculate D2E/DX2 analytically ! ! R32 R(25,26) 1.5427 calculate D2E/DX2 analytically ! ! R33 R(25,29) 1.0928 calculate D2E/DX2 analytically ! ! R34 R(25,35) 1.4173 calculate D2E/DX2 analytically ! ! R35 R(26,27) 1.533 calculate D2E/DX2 analytically ! ! R36 R(26,30) 1.1031 calculate D2E/DX2 analytically ! ! R37 R(26,37) 1.4158 calculate D2E/DX2 analytically ! ! R38 R(27,31) 1.0955 calculate D2E/DX2 analytically ! ! R39 R(34,46) 1.4523 calculate D2E/DX2 analytically ! ! R40 R(35,36) 0.9715 calculate D2E/DX2 analytically ! ! R41 R(37,38) 0.9732 calculate D2E/DX2 analytically ! ! R42 R(39,40) 1.3293 calculate D2E/DX2 analytically ! ! R43 R(39,41) 1.2195 calculate D2E/DX2 analytically ! ! R44 R(40,89) 1.4471 calculate D2E/DX2 analytically ! ! R45 R(42,46) 1.5398 calculate D2E/DX2 analytically ! ! R46 R(42,47) 1.0986 calculate D2E/DX2 analytically ! ! R47 R(42,52) 1.4133 calculate D2E/DX2 analytically ! ! R48 R(42,58) 1.538 calculate D2E/DX2 analytically ! ! R49 R(43,44) 1.5284 calculate D2E/DX2 analytically ! ! R50 R(43,51) 1.0947 calculate D2E/DX2 analytically ! ! R51 R(43,52) 1.4482 calculate D2E/DX2 analytically ! ! R52 R(43,53) 1.3932 calculate D2E/DX2 analytically ! ! R53 R(44,45) 1.5478 calculate D2E/DX2 analytically ! ! R54 R(44,48) 1.0982 calculate D2E/DX2 analytically ! ! R55 R(44,54) 1.4202 calculate D2E/DX2 analytically ! ! R56 R(45,46) 1.5422 calculate D2E/DX2 analytically ! ! R57 R(45,49) 1.0951 calculate D2E/DX2 analytically ! ! R58 R(45,56) 1.4085 calculate D2E/DX2 analytically ! ! R59 R(46,50) 1.092 calculate D2E/DX2 analytically ! ! R60 R(53,69) 1.4442 calculate D2E/DX2 analytically ! ! R61 R(54,55) 0.9723 calculate D2E/DX2 analytically ! ! R62 R(56,57) 0.9714 calculate D2E/DX2 analytically ! ! R63 R(58,59) 1.3182 calculate D2E/DX2 analytically ! ! R64 R(58,60) 1.2305 calculate D2E/DX2 analytically ! ! R65 R(58,93) 3.562 calculate D2E/DX2 analytically ! ! R66 R(59,61) 1.4642 calculate D2E/DX2 analytically ! ! R67 R(60,93) 2.5906 calculate D2E/DX2 analytically ! ! R68 R(61,62) 1.0887 calculate D2E/DX2 analytically ! ! R69 R(61,63) 1.0887 calculate D2E/DX2 analytically ! ! R70 R(61,64) 1.0896 calculate D2E/DX2 analytically ! ! R71 R(65,69) 1.5316 calculate D2E/DX2 analytically ! ! R72 R(65,70) 1.1019 calculate D2E/DX2 analytically ! ! R73 R(65,75) 1.4221 calculate D2E/DX2 analytically ! ! R74 R(65,82) 1.5287 calculate D2E/DX2 analytically ! ! R75 R(66,67) 1.5391 calculate D2E/DX2 analytically ! ! R76 R(66,74) 1.0947 calculate D2E/DX2 analytically ! ! R77 R(66,75) 1.4174 calculate D2E/DX2 analytically ! ! R78 R(66,76) 1.4149 calculate D2E/DX2 analytically ! ! R79 R(67,68) 1.5442 calculate D2E/DX2 analytically ! ! R80 R(67,71) 1.0948 calculate D2E/DX2 analytically ! ! R81 R(67,78) 1.4096 calculate D2E/DX2 analytically ! ! R82 R(68,69) 1.5391 calculate D2E/DX2 analytically ! ! R83 R(68,72) 1.0962 calculate D2E/DX2 analytically ! ! R84 R(68,80) 1.4142 calculate D2E/DX2 analytically ! ! R85 R(69,73) 1.0943 calculate D2E/DX2 analytically ! ! R86 R(76,77) 0.9705 calculate D2E/DX2 analytically ! ! R87 R(78,79) 0.9726 calculate D2E/DX2 analytically ! ! R88 R(80,81) 0.9746 calculate D2E/DX2 analytically ! ! R89 R(82,83) 1.3329 calculate D2E/DX2 analytically ! ! R90 R(82,84) 1.2166 calculate D2E/DX2 analytically ! ! R91 R(83,85) 1.4422 calculate D2E/DX2 analytically ! ! R92 R(85,86) 1.0927 calculate D2E/DX2 analytically ! ! R93 R(85,87) 1.0926 calculate D2E/DX2 analytically ! ! R94 R(85,88) 1.0893 calculate D2E/DX2 analytically ! ! R95 R(89,90) 1.0917 calculate D2E/DX2 analytically ! ! R96 R(89,91) 1.0886 calculate D2E/DX2 analytically ! ! R97 R(89,92) 1.0929 calculate D2E/DX2 analytically ! ! A1 A(5,1,10) 122.7917 calculate D2E/DX2 analytically ! ! A2 A(5,1,16) 126.4086 calculate D2E/DX2 analytically ! ! A3 A(10,1,16) 110.4039 calculate D2E/DX2 analytically ! ! A4 A(3,2,9) 109.6113 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 109.1953 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 113.0447 calculate D2E/DX2 analytically ! ! A7 A(9,2,10) 108.3521 calculate D2E/DX2 analytically ! ! A8 A(9,2,11) 111.6657 calculate D2E/DX2 analytically ! ! A9 A(10,2,11) 104.7511 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 107.701 calculate D2E/DX2 analytically ! ! A11 A(2,3,6) 109.3063 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 108.2382 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 108.6244 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 111.8124 calculate D2E/DX2 analytically ! ! A15 A(6,3,12) 111.0758 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 110.9587 calculate D2E/DX2 analytically ! ! A17 A(3,4,7) 107.8148 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 109.7923 calculate D2E/DX2 analytically ! ! A19 A(5,4,7) 109.4926 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 112.7001 calculate D2E/DX2 analytically ! ! A21 A(7,4,14) 105.8453 calculate D2E/DX2 analytically ! ! A22 A(1,5,4) 122.1846 calculate D2E/DX2 analytically ! ! A23 A(1,5,8) 119.919 calculate D2E/DX2 analytically ! ! A24 A(4,5,8) 117.8635 calculate D2E/DX2 analytically ! ! A25 A(1,10,2) 115.0073 calculate D2E/DX2 analytically ! ! A26 A(2,11,27) 118.8687 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 107.8213 calculate D2E/DX2 analytically ! ! A28 A(4,14,15) 108.8261 calculate D2E/DX2 analytically ! ! A29 A(1,16,17) 120.3008 calculate D2E/DX2 analytically ! ! A30 A(1,16,18) 119.3737 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 120.2463 calculate D2E/DX2 analytically ! ! A32 A(16,17,19) 124.3988 calculate D2E/DX2 analytically ! ! A33 A(17,19,20) 105.6331 calculate D2E/DX2 analytically ! ! A34 A(17,19,21) 111.8346 calculate D2E/DX2 analytically ! ! A35 A(17,19,22) 110.0775 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 109.9339 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 109.2739 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 109.9816 calculate D2E/DX2 analytically ! ! A39 A(27,23,28) 107.9414 calculate D2E/DX2 analytically ! ! A40 A(27,23,33) 112.851 calculate D2E/DX2 analytically ! ! A41 A(27,23,39) 111.5919 calculate D2E/DX2 analytically ! ! A42 A(28,23,33) 105.5927 calculate D2E/DX2 analytically ! ! A43 A(28,23,39) 107.8805 calculate D2E/DX2 analytically ! ! A44 A(33,23,39) 110.6446 calculate D2E/DX2 analytically ! ! A45 A(25,24,32) 109.4209 calculate D2E/DX2 analytically ! ! A46 A(25,24,33) 110.8579 calculate D2E/DX2 analytically ! ! A47 A(25,24,34) 110.4493 calculate D2E/DX2 analytically ! ! A48 A(32,24,33) 108.2775 calculate D2E/DX2 analytically ! ! A49 A(32,24,34) 110.695 calculate D2E/DX2 analytically ! ! A50 A(33,24,34) 107.0997 calculate D2E/DX2 analytically ! ! A51 A(24,25,26) 108.7582 calculate D2E/DX2 analytically ! ! A52 A(24,25,29) 108.8253 calculate D2E/DX2 analytically ! ! A53 A(24,25,35) 115.1847 calculate D2E/DX2 analytically ! ! A54 A(26,25,29) 108.8493 calculate D2E/DX2 analytically ! ! A55 A(26,25,35) 110.0244 calculate D2E/DX2 analytically ! ! A56 A(29,25,35) 105.0016 calculate D2E/DX2 analytically ! ! A57 A(25,26,27) 112.3625 calculate D2E/DX2 analytically ! ! A58 A(25,26,30) 106.9966 calculate D2E/DX2 analytically ! ! A59 A(25,26,37) 112.1516 calculate D2E/DX2 analytically ! ! A60 A(27,26,30) 105.1287 calculate D2E/DX2 analytically ! ! A61 A(27,26,37) 110.0521 calculate D2E/DX2 analytically ! ! A62 A(30,26,37) 109.8481 calculate D2E/DX2 analytically ! ! A63 A(11,27,23) 107.0327 calculate D2E/DX2 analytically ! ! A64 A(11,27,26) 115.7165 calculate D2E/DX2 analytically ! ! A65 A(11,27,31) 108.0435 calculate D2E/DX2 analytically ! ! A66 A(23,27,26) 106.538 calculate D2E/DX2 analytically ! ! A67 A(23,27,31) 109.6304 calculate D2E/DX2 analytically ! ! A68 A(26,27,31) 109.746 calculate D2E/DX2 analytically ! ! A69 A(23,33,24) 115.2898 calculate D2E/DX2 analytically ! ! A70 A(24,34,46) 115.6694 calculate D2E/DX2 analytically ! ! A71 A(25,35,36) 109.1438 calculate D2E/DX2 analytically ! ! A72 A(26,37,38) 106.856 calculate D2E/DX2 analytically ! ! A73 A(23,39,40) 110.6817 calculate D2E/DX2 analytically ! ! A74 A(23,39,41) 124.6001 calculate D2E/DX2 analytically ! ! A75 A(40,39,41) 124.718 calculate D2E/DX2 analytically ! ! A76 A(39,40,89) 117.0503 calculate D2E/DX2 analytically ! ! A77 A(46,42,47) 107.2737 calculate D2E/DX2 analytically ! ! A78 A(46,42,52) 112.9945 calculate D2E/DX2 analytically ! ! A79 A(46,42,58) 108.0824 calculate D2E/DX2 analytically ! ! A80 A(47,42,52) 109.8239 calculate D2E/DX2 analytically ! ! A81 A(47,42,58) 105.623 calculate D2E/DX2 analytically ! ! A82 A(52,42,58) 112.6474 calculate D2E/DX2 analytically ! ! A83 A(44,43,51) 111.7047 calculate D2E/DX2 analytically ! ! A84 A(44,43,52) 111.2178 calculate D2E/DX2 analytically ! ! A85 A(44,43,53) 107.4418 calculate D2E/DX2 analytically ! ! A86 A(51,43,52) 108.9156 calculate D2E/DX2 analytically ! ! A87 A(51,43,53) 110.7678 calculate D2E/DX2 analytically ! ! A88 A(52,43,53) 106.676 calculate D2E/DX2 analytically ! ! A89 A(43,44,45) 112.5615 calculate D2E/DX2 analytically ! ! A90 A(43,44,48) 108.2137 calculate D2E/DX2 analytically ! ! A91 A(43,44,54) 109.534 calculate D2E/DX2 analytically ! ! A92 A(45,44,48) 108.3087 calculate D2E/DX2 analytically ! ! A93 A(45,44,54) 106.2609 calculate D2E/DX2 analytically ! ! A94 A(48,44,54) 112.0054 calculate D2E/DX2 analytically ! ! A95 A(44,45,46) 111.8284 calculate D2E/DX2 analytically ! ! A96 A(44,45,49) 105.058 calculate D2E/DX2 analytically ! ! A97 A(44,45,56) 113.8109 calculate D2E/DX2 analytically ! ! A98 A(46,45,49) 107.6916 calculate D2E/DX2 analytically ! ! A99 A(46,45,56) 111.0216 calculate D2E/DX2 analytically ! ! A100 A(49,45,56) 106.9459 calculate D2E/DX2 analytically ! ! A101 A(34,46,42) 108.0751 calculate D2E/DX2 analytically ! ! A102 A(34,46,45) 108.7442 calculate D2E/DX2 analytically ! ! A103 A(34,46,50) 109.0997 calculate D2E/DX2 analytically ! ! A104 A(42,46,45) 111.0478 calculate D2E/DX2 analytically ! ! A105 A(42,46,50) 109.9285 calculate D2E/DX2 analytically ! ! A106 A(45,46,50) 109.8955 calculate D2E/DX2 analytically ! ! A107 A(42,52,43) 118.4103 calculate D2E/DX2 analytically ! ! A108 A(43,53,69) 117.7951 calculate D2E/DX2 analytically ! ! A109 A(44,54,55) 106.8658 calculate D2E/DX2 analytically ! ! A110 A(45,56,57) 107.2467 calculate D2E/DX2 analytically ! ! A111 A(42,58,59) 125.1418 calculate D2E/DX2 analytically ! ! A112 A(42,58,60) 116.5781 calculate D2E/DX2 analytically ! ! A113 A(42,58,93) 127.6748 calculate D2E/DX2 analytically ! ! A114 A(59,58,60) 118.2156 calculate D2E/DX2 analytically ! ! A115 A(59,58,93) 99.1813 calculate D2E/DX2 analytically ! ! A116 A(58,59,61) 127.9124 calculate D2E/DX2 analytically ! ! A117 A(59,61,62) 110.5519 calculate D2E/DX2 analytically ! ! A118 A(59,61,63) 103.1013 calculate D2E/DX2 analytically ! ! A119 A(59,61,64) 109.8898 calculate D2E/DX2 analytically ! ! A120 A(62,61,63) 111.7637 calculate D2E/DX2 analytically ! ! A121 A(62,61,64) 111.3207 calculate D2E/DX2 analytically ! ! A122 A(63,61,64) 109.9169 calculate D2E/DX2 analytically ! ! A123 A(69,65,70) 107.897 calculate D2E/DX2 analytically ! ! A124 A(69,65,75) 111.4374 calculate D2E/DX2 analytically ! ! A125 A(69,65,82) 111.4788 calculate D2E/DX2 analytically ! ! A126 A(70,65,75) 109.7371 calculate D2E/DX2 analytically ! ! A127 A(70,65,82) 106.8194 calculate D2E/DX2 analytically ! ! A128 A(75,65,82) 109.3456 calculate D2E/DX2 analytically ! ! A129 A(67,66,74) 110.5019 calculate D2E/DX2 analytically ! ! A130 A(67,66,75) 112.4487 calculate D2E/DX2 analytically ! ! A131 A(67,66,76) 106.1087 calculate D2E/DX2 analytically ! ! A132 A(74,66,75) 104.5988 calculate D2E/DX2 analytically ! ! A133 A(74,66,76) 111.1179 calculate D2E/DX2 analytically ! ! A134 A(75,66,76) 112.1728 calculate D2E/DX2 analytically ! ! A135 A(66,67,68) 110.2567 calculate D2E/DX2 analytically ! ! A136 A(66,67,71) 107.8483 calculate D2E/DX2 analytically ! ! A137 A(66,67,78) 110.5321 calculate D2E/DX2 analytically ! ! A138 A(68,67,71) 108.4866 calculate D2E/DX2 analytically ! ! A139 A(68,67,78) 113.1323 calculate D2E/DX2 analytically ! ! A140 A(71,67,78) 106.3565 calculate D2E/DX2 analytically ! ! A141 A(67,68,69) 110.0843 calculate D2E/DX2 analytically ! ! A142 A(67,68,72) 108.3268 calculate D2E/DX2 analytically ! ! A143 A(67,68,80) 112.6575 calculate D2E/DX2 analytically ! ! A144 A(69,68,72) 108.1885 calculate D2E/DX2 analytically ! ! A145 A(69,68,80) 111.3692 calculate D2E/DX2 analytically ! ! A146 A(72,68,80) 105.9936 calculate D2E/DX2 analytically ! ! A147 A(53,69,65) 108.6597 calculate D2E/DX2 analytically ! ! A148 A(53,69,68) 108.405 calculate D2E/DX2 analytically ! ! A149 A(53,69,73) 109.3493 calculate D2E/DX2 analytically ! ! A150 A(65,69,68) 110.4794 calculate D2E/DX2 analytically ! ! A151 A(65,69,73) 109.7403 calculate D2E/DX2 analytically ! ! A152 A(68,69,73) 110.1705 calculate D2E/DX2 analytically ! ! A153 A(65,75,66) 113.5354 calculate D2E/DX2 analytically ! ! A154 A(66,76,77) 108.5274 calculate D2E/DX2 analytically ! ! A155 A(67,78,79) 106.4919 calculate D2E/DX2 analytically ! ! A156 A(68,80,81) 107.3131 calculate D2E/DX2 analytically ! ! A157 A(65,82,83) 112.2802 calculate D2E/DX2 analytically ! ! A158 A(65,82,84) 123.0915 calculate D2E/DX2 analytically ! ! A159 A(83,82,84) 124.5575 calculate D2E/DX2 analytically ! ! A160 A(82,83,85) 115.7928 calculate D2E/DX2 analytically ! ! A161 A(83,85,86) 110.3628 calculate D2E/DX2 analytically ! ! A162 A(83,85,87) 110.2756 calculate D2E/DX2 analytically ! ! A163 A(83,85,88) 105.3015 calculate D2E/DX2 analytically ! ! A164 A(86,85,87) 109.3268 calculate D2E/DX2 analytically ! ! A165 A(86,85,88) 110.824 calculate D2E/DX2 analytically ! ! A166 A(87,85,88) 110.7016 calculate D2E/DX2 analytically ! ! A167 A(40,89,90) 109.9576 calculate D2E/DX2 analytically ! ! A168 A(40,89,91) 105.2505 calculate D2E/DX2 analytically ! ! A169 A(40,89,92) 110.1144 calculate D2E/DX2 analytically ! ! A170 A(90,89,91) 110.9305 calculate D2E/DX2 analytically ! ! A171 A(90,89,92) 109.8827 calculate D2E/DX2 analytically ! ! A172 A(91,89,92) 110.6194 calculate D2E/DX2 analytically ! ! D1 D(10,1,5,4) -0.9933 calculate D2E/DX2 analytically ! ! D2 D(10,1,5,8) 176.8766 calculate D2E/DX2 analytically ! ! D3 D(16,1,5,4) -173.0651 calculate D2E/DX2 analytically ! ! D4 D(16,1,5,8) 4.8048 calculate D2E/DX2 analytically ! ! D5 D(5,1,10,2) -21.0647 calculate D2E/DX2 analytically ! ! D6 D(16,1,10,2) 152.1333 calculate D2E/DX2 analytically ! ! D7 D(5,1,16,17) -39.0262 calculate D2E/DX2 analytically ! ! D8 D(5,1,16,18) 137.7458 calculate D2E/DX2 analytically ! ! D9 D(10,1,16,17) 148.0803 calculate D2E/DX2 analytically ! ! D10 D(10,1,16,18) -35.1478 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 54.5772 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,6) -63.2636 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,12) 175.6305 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,4) -63.9755 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,6) 178.1837 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,12) 57.0777 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,4) 179.851 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,6) 62.0102 calculate D2E/DX2 analytically ! ! D19 D(11,2,3,12) -59.0957 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,1) 54.0142 calculate D2E/DX2 analytically ! ! D21 D(9,2,10,1) -65.3218 calculate D2E/DX2 analytically ! ! D22 D(11,2,10,1) 175.3656 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,27) -130.2396 calculate D2E/DX2 analytically ! ! D24 D(9,2,11,27) -6.0827 calculate D2E/DX2 analytically ! ! D25 D(10,2,11,27) 110.9779 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) 41.9482 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,7) 161.8432 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,14) -83.2942 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,5) 160.2286 calculate D2E/DX2 analytically ! ! D30 D(6,3,4,7) -79.8764 calculate D2E/DX2 analytically ! ! D31 D(6,3,4,14) 34.9862 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) -76.8411 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,7) 43.0539 calculate D2E/DX2 analytically ! ! D34 D(12,3,4,14) 157.9165 calculate D2E/DX2 analytically ! ! D35 D(2,3,12,13) 174.9547 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) -66.5752 calculate D2E/DX2 analytically ! ! D37 D(6,3,12,13) 54.9512 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,1) -11.2551 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,8) 170.8332 calculate D2E/DX2 analytically ! ! D40 D(7,4,5,1) -130.1446 calculate D2E/DX2 analytically ! ! D41 D(7,4,5,8) 51.9437 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,1) 112.337 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,8) -65.5746 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,15) 99.4502 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,15) -24.7863 calculate D2E/DX2 analytically ! ! D46 D(7,4,14,15) -144.4374 calculate D2E/DX2 analytically ! ! D47 D(2,11,27,23) -174.5579 calculate D2E/DX2 analytically ! ! D48 D(2,11,27,26) -56.004 calculate D2E/DX2 analytically ! ! D49 D(2,11,27,31) 67.451 calculate D2E/DX2 analytically ! ! D50 D(1,16,17,19) -22.8845 calculate D2E/DX2 analytically ! ! D51 D(18,16,17,19) 160.3719 calculate D2E/DX2 analytically ! ! D52 D(16,17,19,20) -141.9327 calculate D2E/DX2 analytically ! ! D53 D(16,17,19,21) -22.3611 calculate D2E/DX2 analytically ! ! D54 D(16,17,19,22) 100.2132 calculate D2E/DX2 analytically ! ! D55 D(28,23,27,11) -148.1301 calculate D2E/DX2 analytically ! ! D56 D(28,23,27,26) 87.511 calculate D2E/DX2 analytically ! ! D57 D(28,23,27,31) -31.1803 calculate D2E/DX2 analytically ! ! D58 D(33,23,27,11) 95.5715 calculate D2E/DX2 analytically ! ! D59 D(33,23,27,26) -28.7874 calculate D2E/DX2 analytically ! ! D60 D(33,23,27,31) -147.4787 calculate D2E/DX2 analytically ! ! D61 D(39,23,27,11) -29.756 calculate D2E/DX2 analytically ! ! D62 D(39,23,27,26) -154.115 calculate D2E/DX2 analytically ! ! D63 D(39,23,27,31) 87.1938 calculate D2E/DX2 analytically ! ! D64 D(27,23,33,24) -34.4062 calculate D2E/DX2 analytically ! ! D65 D(28,23,33,24) -152.094 calculate D2E/DX2 analytically ! ! D66 D(39,23,33,24) 91.4327 calculate D2E/DX2 analytically ! ! D67 D(27,23,39,40) -91.5251 calculate D2E/DX2 analytically ! ! D68 D(27,23,39,41) 88.3094 calculate D2E/DX2 analytically ! ! D69 D(28,23,39,40) 26.8854 calculate D2E/DX2 analytically ! ! D70 D(28,23,39,41) -153.2801 calculate D2E/DX2 analytically ! ! D71 D(33,23,39,40) 141.9329 calculate D2E/DX2 analytically ! ! D72 D(33,23,39,41) -38.2326 calculate D2E/DX2 analytically ! ! D73 D(32,24,25,26) 92.0361 calculate D2E/DX2 analytically ! ! D74 D(32,24,25,29) -26.4058 calculate D2E/DX2 analytically ! ! D75 D(32,24,25,35) -143.9555 calculate D2E/DX2 analytically ! ! D76 D(33,24,25,26) -27.3173 calculate D2E/DX2 analytically ! ! D77 D(33,24,25,29) -145.7593 calculate D2E/DX2 analytically ! ! D78 D(33,24,25,35) 96.6911 calculate D2E/DX2 analytically ! ! D79 D(34,24,25,26) -145.8651 calculate D2E/DX2 analytically ! ! D80 D(34,24,25,29) 95.6929 calculate D2E/DX2 analytically ! ! D81 D(34,24,25,35) -21.8567 calculate D2E/DX2 analytically ! ! D82 D(25,24,33,23) 66.4069 calculate D2E/DX2 analytically ! ! D83 D(32,24,33,23) -53.631 calculate D2E/DX2 analytically ! ! D84 D(34,24,33,23) -173.0366 calculate D2E/DX2 analytically ! ! D85 D(25,24,34,46) -156.5794 calculate D2E/DX2 analytically ! ! D86 D(32,24,34,46) -35.2332 calculate D2E/DX2 analytically ! ! D87 D(33,24,34,46) 82.6047 calculate D2E/DX2 analytically ! ! D88 D(24,25,26,27) -34.9101 calculate D2E/DX2 analytically ! ! D89 D(24,25,26,30) 79.9784 calculate D2E/DX2 analytically ! ! D90 D(24,25,26,37) -159.5064 calculate D2E/DX2 analytically ! ! D91 D(29,25,26,27) 83.5167 calculate D2E/DX2 analytically ! ! D92 D(29,25,26,30) -161.5948 calculate D2E/DX2 analytically ! ! D93 D(29,25,26,37) -41.0795 calculate D2E/DX2 analytically ! ! D94 D(35,25,26,27) -161.9304 calculate D2E/DX2 analytically ! ! D95 D(35,25,26,30) -47.0419 calculate D2E/DX2 analytically ! ! D96 D(35,25,26,37) 73.4734 calculate D2E/DX2 analytically ! ! D97 D(24,25,35,36) -43.2023 calculate D2E/DX2 analytically ! ! D98 D(26,25,35,36) 80.1371 calculate D2E/DX2 analytically ! ! D99 D(29,25,35,36) -162.8837 calculate D2E/DX2 analytically ! ! D100 D(25,26,27,11) -54.5846 calculate D2E/DX2 analytically ! ! D101 D(25,26,27,23) 64.242 calculate D2E/DX2 analytically ! ! D102 D(25,26,27,31) -177.1425 calculate D2E/DX2 analytically ! ! D103 D(30,26,27,11) -170.6031 calculate D2E/DX2 analytically ! ! D104 D(30,26,27,23) -51.7765 calculate D2E/DX2 analytically ! ! D105 D(30,26,27,31) 66.839 calculate D2E/DX2 analytically ! ! D106 D(37,26,27,11) 71.1614 calculate D2E/DX2 analytically ! ! D107 D(37,26,27,23) -170.012 calculate D2E/DX2 analytically ! ! D108 D(37,26,27,31) -51.3964 calculate D2E/DX2 analytically ! ! D109 D(25,26,37,38) -46.5467 calculate D2E/DX2 analytically ! ! D110 D(27,26,37,38) -172.4125 calculate D2E/DX2 analytically ! ! D111 D(30,26,37,38) 72.3019 calculate D2E/DX2 analytically ! ! D112 D(24,34,46,42) 107.8081 calculate D2E/DX2 analytically ! ! D113 D(24,34,46,45) -131.548 calculate D2E/DX2 analytically ! ! D114 D(24,34,46,50) -11.6931 calculate D2E/DX2 analytically ! ! D115 D(23,39,40,89) -179.6264 calculate D2E/DX2 analytically ! ! D116 D(41,39,40,89) 0.5393 calculate D2E/DX2 analytically ! ! D117 D(39,40,89,90) 56.7678 calculate D2E/DX2 analytically ! ! D118 D(39,40,89,91) 176.3017 calculate D2E/DX2 analytically ! ! D119 D(39,40,89,92) -64.4516 calculate D2E/DX2 analytically ! ! D120 D(47,42,46,34) -177.5611 calculate D2E/DX2 analytically ! ! D121 D(47,42,46,45) 63.2438 calculate D2E/DX2 analytically ! ! D122 D(47,42,46,50) -58.5847 calculate D2E/DX2 analytically ! ! D123 D(52,42,46,34) 61.2565 calculate D2E/DX2 analytically ! ! D124 D(52,42,46,45) -57.9385 calculate D2E/DX2 analytically ! ! D125 D(52,42,46,50) -179.767 calculate D2E/DX2 analytically ! ! D126 D(58,42,46,34) -64.0947 calculate D2E/DX2 analytically ! ! D127 D(58,42,46,45) 176.7103 calculate D2E/DX2 analytically ! ! D128 D(58,42,46,50) 54.8818 calculate D2E/DX2 analytically ! ! D129 D(46,42,52,43) 22.8914 calculate D2E/DX2 analytically ! ! D130 D(47,42,52,43) -96.8355 calculate D2E/DX2 analytically ! ! D131 D(58,42,52,43) 145.7388 calculate D2E/DX2 analytically ! ! D132 D(46,42,58,59) 109.2656 calculate D2E/DX2 analytically ! ! D133 D(46,42,58,60) -67.7505 calculate D2E/DX2 analytically ! ! D134 D(46,42,58,93) -32.9265 calculate D2E/DX2 analytically ! ! D135 D(47,42,58,59) -136.1741 calculate D2E/DX2 analytically ! ! D136 D(47,42,58,60) 46.8098 calculate D2E/DX2 analytically ! ! D137 D(47,42,58,93) 81.6339 calculate D2E/DX2 analytically ! ! D138 D(52,42,58,59) -16.2907 calculate D2E/DX2 analytically ! ! D139 D(52,42,58,60) 166.6932 calculate D2E/DX2 analytically ! ! D140 D(52,42,58,93) -158.4828 calculate D2E/DX2 analytically ! ! D141 D(51,43,44,45) 64.7503 calculate D2E/DX2 analytically ! ! D142 D(51,43,44,48) -54.9078 calculate D2E/DX2 analytically ! ! D143 D(51,43,44,54) -177.2712 calculate D2E/DX2 analytically ! ! D144 D(52,43,44,45) -57.1753 calculate D2E/DX2 analytically ! ! D145 D(52,43,44,48) -176.8334 calculate D2E/DX2 analytically ! ! D146 D(52,43,44,54) 60.8031 calculate D2E/DX2 analytically ! ! D147 D(53,43,44,45) -173.5754 calculate D2E/DX2 analytically ! ! D148 D(53,43,44,48) 66.7665 calculate D2E/DX2 analytically ! ! D149 D(53,43,44,54) -55.597 calculate D2E/DX2 analytically ! ! D150 D(44,43,52,42) 33.7886 calculate D2E/DX2 analytically ! ! D151 D(51,43,52,42) -89.7434 calculate D2E/DX2 analytically ! ! D152 D(53,43,52,42) 150.6572 calculate D2E/DX2 analytically ! ! D153 D(44,43,53,69) -158.1178 calculate D2E/DX2 analytically ! ! D154 D(51,43,53,69) -35.8601 calculate D2E/DX2 analytically ! ! D155 D(52,43,53,69) 82.5333 calculate D2E/DX2 analytically ! ! D156 D(43,44,45,46) 21.6176 calculate D2E/DX2 analytically ! ! D157 D(43,44,45,49) 138.1541 calculate D2E/DX2 analytically ! ! D158 D(43,44,45,56) -105.1899 calculate D2E/DX2 analytically ! ! D159 D(48,44,45,46) 141.2206 calculate D2E/DX2 analytically ! ! D160 D(48,44,45,49) -102.243 calculate D2E/DX2 analytically ! ! D161 D(48,44,45,56) 14.413 calculate D2E/DX2 analytically ! ! D162 D(54,44,45,46) -98.2732 calculate D2E/DX2 analytically ! ! D163 D(54,44,45,49) 18.2632 calculate D2E/DX2 analytically ! ! D164 D(54,44,45,56) 134.9192 calculate D2E/DX2 analytically ! ! D165 D(43,44,54,55) 50.2597 calculate D2E/DX2 analytically ! ! D166 D(45,44,54,55) 172.1002 calculate D2E/DX2 analytically ! ! D167 D(48,44,54,55) -69.8125 calculate D2E/DX2 analytically ! ! D168 D(44,45,46,34) -86.2796 calculate D2E/DX2 analytically ! ! D169 D(44,45,46,42) 32.5136 calculate D2E/DX2 analytically ! ! D170 D(44,45,46,50) 154.3613 calculate D2E/DX2 analytically ! ! D171 D(49,45,46,34) 158.7897 calculate D2E/DX2 analytically ! ! D172 D(49,45,46,42) -82.4172 calculate D2E/DX2 analytically ! ! D173 D(49,45,46,50) 39.4306 calculate D2E/DX2 analytically ! ! D174 D(56,45,46,34) 42.0247 calculate D2E/DX2 analytically ! ! D175 D(56,45,46,42) 160.8178 calculate D2E/DX2 analytically ! ! D176 D(56,45,46,50) -77.3344 calculate D2E/DX2 analytically ! ! D177 D(44,45,56,57) 91.6553 calculate D2E/DX2 analytically ! ! D178 D(46,45,56,57) -35.5721 calculate D2E/DX2 analytically ! ! D179 D(49,45,56,57) -152.7937 calculate D2E/DX2 analytically ! ! D180 D(43,53,69,65) 123.1596 calculate D2E/DX2 analytically ! ! D181 D(43,53,69,68) -116.7372 calculate D2E/DX2 analytically ! ! D182 D(43,53,69,73) 3.3958 calculate D2E/DX2 analytically ! ! D183 D(42,58,59,61) -5.1994 calculate D2E/DX2 analytically ! ! D184 D(60,58,59,61) 171.7721 calculate D2E/DX2 analytically ! ! D185 D(93,58,59,61) 145.3617 calculate D2E/DX2 analytically ! ! D186 D(58,59,61,62) 70.8731 calculate D2E/DX2 analytically ! ! D187 D(58,59,61,63) -169.535 calculate D2E/DX2 analytically ! ! D188 D(58,59,61,64) -52.3962 calculate D2E/DX2 analytically ! ! D189 D(70,65,69,53) -176.4812 calculate D2E/DX2 analytically ! ! D190 D(70,65,69,68) 64.7123 calculate D2E/DX2 analytically ! ! D191 D(70,65,69,73) -56.9613 calculate D2E/DX2 analytically ! ! D192 D(75,65,69,53) 62.9847 calculate D2E/DX2 analytically ! ! D193 D(75,65,69,68) -55.8218 calculate D2E/DX2 analytically ! ! D194 D(75,65,69,73) -177.4955 calculate D2E/DX2 analytically ! ! D195 D(82,65,69,53) -59.4914 calculate D2E/DX2 analytically ! ! D196 D(82,65,69,68) -178.2979 calculate D2E/DX2 analytically ! ! D197 D(82,65,69,73) 60.0284 calculate D2E/DX2 analytically ! ! D198 D(69,65,75,66) 59.2696 calculate D2E/DX2 analytically ! ! D199 D(70,65,75,66) -60.1781 calculate D2E/DX2 analytically ! ! D200 D(82,65,75,66) -177.0358 calculate D2E/DX2 analytically ! ! D201 D(69,65,82,83) 158.1971 calculate D2E/DX2 analytically ! ! D202 D(69,65,82,84) -24.7382 calculate D2E/DX2 analytically ! ! D203 D(70,65,82,83) -84.1609 calculate D2E/DX2 analytically ! ! D204 D(70,65,82,84) 92.9038 calculate D2E/DX2 analytically ! ! D205 D(75,65,82,83) 34.5269 calculate D2E/DX2 analytically ! ! D206 D(75,65,82,84) -148.4084 calculate D2E/DX2 analytically ! ! D207 D(74,66,67,68) 169.9458 calculate D2E/DX2 analytically ! ! D208 D(74,66,67,71) 51.6575 calculate D2E/DX2 analytically ! ! D209 D(74,66,67,78) -64.2243 calculate D2E/DX2 analytically ! ! D210 D(75,66,67,68) 53.481 calculate D2E/DX2 analytically ! ! D211 D(75,66,67,71) -64.8074 calculate D2E/DX2 analytically ! ! D212 D(75,66,67,78) 179.3109 calculate D2E/DX2 analytically ! ! D213 D(76,66,67,68) -69.4996 calculate D2E/DX2 analytically ! ! D214 D(76,66,67,71) 172.2121 calculate D2E/DX2 analytically ! ! D215 D(76,66,67,78) 56.3303 calculate D2E/DX2 analytically ! ! D216 D(67,66,75,65) -58.3598 calculate D2E/DX2 analytically ! ! D217 D(74,66,75,65) -178.3076 calculate D2E/DX2 analytically ! ! D218 D(76,66,75,65) 61.1494 calculate D2E/DX2 analytically ! ! D219 D(67,66,76,77) -166.9143 calculate D2E/DX2 analytically ! ! D220 D(74,66,76,77) -46.7595 calculate D2E/DX2 analytically ! ! D221 D(75,66,76,77) 69.9312 calculate D2E/DX2 analytically ! ! D222 D(66,67,68,69) -50.7022 calculate D2E/DX2 analytically ! ! D223 D(66,67,68,72) 67.4117 calculate D2E/DX2 analytically ! ! D224 D(66,67,68,80) -175.6651 calculate D2E/DX2 analytically ! ! D225 D(71,67,68,69) 67.1937 calculate D2E/DX2 analytically ! ! D226 D(71,67,68,72) -174.6924 calculate D2E/DX2 analytically ! ! D227 D(71,67,68,80) -57.7691 calculate D2E/DX2 analytically ! ! D228 D(78,67,68,69) -175.0491 calculate D2E/DX2 analytically ! ! D229 D(78,67,68,72) -56.9352 calculate D2E/DX2 analytically ! ! D230 D(78,67,68,80) 59.988 calculate D2E/DX2 analytically ! ! D231 D(66,67,78,79) -50.3432 calculate D2E/DX2 analytically ! ! D232 D(68,67,78,79) 73.8535 calculate D2E/DX2 analytically ! ! D233 D(71,67,78,79) -167.1518 calculate D2E/DX2 analytically ! ! D234 D(67,68,69,53) -66.7717 calculate D2E/DX2 analytically ! ! D235 D(67,68,69,65) 52.1897 calculate D2E/DX2 analytically ! ! D236 D(67,68,69,73) 173.6089 calculate D2E/DX2 analytically ! ! D237 D(72,68,69,53) 175.0292 calculate D2E/DX2 analytically ! ! D238 D(72,68,69,65) -66.0094 calculate D2E/DX2 analytically ! ! D239 D(72,68,69,73) 55.4098 calculate D2E/DX2 analytically ! ! D240 D(80,68,69,53) 58.926 calculate D2E/DX2 analytically ! ! D241 D(80,68,69,65) 177.8873 calculate D2E/DX2 analytically ! ! D242 D(80,68,69,73) -60.6935 calculate D2E/DX2 analytically ! ! D243 D(67,68,80,81) 78.2375 calculate D2E/DX2 analytically ! ! D244 D(69,68,80,81) -46.0208 calculate D2E/DX2 analytically ! ! D245 D(72,68,80,81) -163.4617 calculate D2E/DX2 analytically ! ! D246 D(65,82,83,85) 178.1219 calculate D2E/DX2 analytically ! ! D247 D(84,82,83,85) 1.108 calculate D2E/DX2 analytically ! ! D248 D(82,83,85,86) -60.3931 calculate D2E/DX2 analytically ! ! D249 D(82,83,85,87) 60.5009 calculate D2E/DX2 analytically ! ! D250 D(82,83,85,88) 179.9583 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 07:15:03 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 C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.520185 0.477235 1.907705 2 6 0 -4.751677 -0.513789 -0.232831 3 6 0 -6.087289 0.198779 -0.400466 4 6 0 -6.811547 0.169737 0.968184 5 6 0 -5.851056 0.455140 2.091908 6 1 0 -6.698258 -0.343647 -1.131474 7 1 0 -7.594842 0.940556 0.950546 8 1 0 -6.262570 0.612748 3.082532 9 1 0 -4.918221 -1.514217 0.174954 10 8 0 -3.934702 0.223963 0.695462 11 8 0 -4.001954 -0.555299 -1.411691 12 8 0 -5.828862 1.539132 -0.837975 13 1 0 -6.682840 1.961889 -1.020018 14 8 0 -7.491195 -1.071808 1.127965 15 1 0 -6.950141 -1.655806 1.682364 16 6 0 -3.467475 0.606496 2.984600 17 8 0 -3.662358 1.428298 4.025966 18 8 0 -2.473620 -0.081986 2.928949 19 6 0 -4.557760 2.554591 4.016222 20 1 0 -4.053463 3.336009 4.586484 21 1 0 -4.758792 2.905064 3.001243 22 1 0 -5.495551 2.292872 4.513736 23 6 0 -2.564324 -1.533067 -3.089852 24 6 0 -0.931072 -0.749700 -1.495188 25 6 0 -1.400014 -1.652440 -0.332204 26 6 0 -2.556215 -2.543685 -0.831108 27 6 0 -3.451074 -1.823932 -1.846598 28 1 0 -2.609709 -2.404818 -3.747035 29 1 0 -1.767052 -1.019549 0.479566 30 1 0 -2.101424 -3.379262 -1.389501 31 1 0 -4.284050 -2.475256 -2.132926 32 1 0 -1.473506 0.197010 -1.461281 33 8 0 -1.190972 -1.372497 -2.762682 34 8 0 0.438717 -0.533482 -1.419674 35 8 0 -0.388791 -2.453101 0.255357 36 1 0 0.160283 -2.839052 -0.447037 37 8 0 -3.339776 -3.047895 0.234800 38 1 0 -2.720368 -3.384285 0.905821 39 6 0 -3.078321 -0.320028 -3.879387 40 8 0 -3.926647 -0.702815 -4.828513 41 8 0 -2.754350 0.835410 -3.662200 42 6 0 1.322423 1.681636 -0.995255 43 6 0 3.233589 0.174217 -0.652746 44 6 0 3.457658 0.314619 -2.158062 45 6 0 2.134209 0.290580 -2.960233 46 6 0 0.923817 0.665087 -2.080948 47 1 0 1.645150 2.597682 -1.508775 48 1 0 4.079106 -0.526732 -2.492528 49 1 0 2.247806 1.071042 -3.719978 50 1 0 0.126461 1.077821 -2.702548 51 1 0 2.808749 -0.801472 -0.395936 52 8 0 2.357309 1.213750 -0.154093 53 8 0 4.465700 0.356357 -0.028356 54 8 0 4.066427 1.568017 -2.432683 55 1 0 4.831687 1.646257 -1.838039 56 8 0 1.906247 -0.918955 -3.645080 57 1 0 1.393029 -1.492973 -3.052813 58 6 0 0.054666 2.068776 -0.215243 59 8 0 -0.209774 1.714880 1.026720 60 8 0 -0.793338 2.715612 -0.828973 61 6 0 0.559128 0.815433 1.889030 62 1 0 1.494893 1.282732 2.190985 63 1 0 -0.105589 0.658258 2.736829 64 1 0 0.735655 -0.129243 1.375662 65 6 0 5.832448 -1.140164 1.290451 66 6 0 7.350910 0.586356 1.885996 67 6 0 6.239910 1.648492 1.964995 68 6 0 4.882306 0.980226 2.272828 69 6 0 4.634499 -0.185972 1.299491 70 1 0 5.910914 -1.594666 2.291217 71 1 0 6.172640 2.137028 0.987604 72 1 0 4.920775 0.574356 3.290380 73 1 0 3.729945 -0.731058 1.586209 74 1 0 8.274413 1.025806 1.495506 75 8 0 7.039421 -0.456165 0.977646 76 8 0 7.531857 0.108633 3.205463 77 1 0 8.355012 -0.404549 3.237484 78 8 0 6.583624 2.655664 2.889395 79 1 0 6.845222 2.201065 3.708467 80 8 0 3.807489 1.899170 2.260244 81 1 0 3.583507 2.070762 1.327363 82 6 0 5.628078 -2.285786 0.299129 83 8 0 6.780020 -2.843426 -0.073200 84 8 0 4.529297 -2.669609 -0.055088 85 6 0 6.672441 -3.962073 -0.977111 86 1 0 6.094972 -4.767972 -0.517691 87 1 0 6.186684 -3.653108 -1.905800 88 1 0 7.697458 -4.278948 -1.165617 89 6 0 -4.490753 0.334931 -5.664542 90 1 0 -3.691177 0.902823 -6.144121 91 1 0 -5.093180 -0.189282 -6.404404 92 1 0 -5.113484 1.003560 -5.064940 93 19 0 -3.274794 2.316379 -1.456842 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0859814 0.0296208 0.0263700 Leave Link 202 at Thu Oct 23 07:15:03 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9048.0819604827 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 07:15:03 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= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 758 771 785 791 794 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 07:15:06 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 07:15:06 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/B3LYP_631g2_Opt_S0_NoSymm_input0708-190033/Gau-73871.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 07:15:09 2014, MaxMem= 1048576000 cpu: 21.9 (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= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-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= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07370755878 DIIS: error= 3.86D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07370755878 IErMin= 1 ErrMin= 3.86D-08 ErrMax= 3.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-12 BMatP= 5.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=7.14D-09 MaxDP=9.10D-07 OVMax= 1.61D-06 SCF Done: E(RB3LYP) = -3496.07370756 A.U. after 1 cycles NFock= 1 Conv=0.71D-08 -V/T= 2.0075 KE= 3.470118121252D+03 PE=-2.626816771584D+04 EE= 1.025389392655D+04 Leave Link 502 at Thu Oct 23 07:15:45 2014, MaxMem= 1048576000 cpu: 291.4 (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: 1 883 NBasis= 883 NAE= 209 NBE= 209 NFC= 0 NFV= 0 NROrb= 883 NOA= 209 NOB= 209 NVA= 674 NVB= 674 Leave Link 801 at Thu Oct 23 07:15:45 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1101.exe) Using compressed storage, NAtomX= 93. Will process 94 centers per pass. Leave Link 1101 at Thu Oct 23 07:15:48 2014, MaxMem= 1048576000 cpu: 25.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Oct 23 07:15:49 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 93. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 1048575152. G2DrvN: will do 94 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Leave Link 1110 at Thu Oct 23 07:35:46 2014, MaxMem= 1048576000 cpu: 9559.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111111111111111111111111111111111 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= 1048574183 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= 730000000 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 282 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 282 vectors produced by pass 0 Test12= 1.41D-13 1.00D-09 XBig12= 2.91D+02 5.71D+00. AX will form 72 AO Fock derivatives at one time. 279 vectors produced by pass 1 Test12= 1.41D-13 1.00D-09 XBig12= 8.55D+01 1.36D+00. 279 vectors produced by pass 2 Test12= 1.41D-13 1.00D-09 XBig12= 6.37D-01 4.77D-02. 279 vectors produced by pass 3 Test12= 1.41D-13 1.00D-09 XBig12= 2.58D-03 3.32D-03. 279 vectors produced by pass 4 Test12= 1.41D-13 1.00D-09 XBig12= 4.04D-06 1.07D-04. 235 vectors produced by pass 5 Test12= 1.41D-13 1.00D-09 XBig12= 3.82D-09 2.71D-06. 12 vectors produced by pass 6 Test12= 1.41D-13 1.00D-09 XBig12= 3.12D-12 6.81D-08. 3 vectors produced by pass 7 Test12= 1.41D-13 1.00D-09 XBig12= 2.88D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 1648 with 282 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Thu Oct 23 09:36:39 2014, MaxMem= 1048576000 cpu: 57888.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -129.86036 -19.31627 -19.30805 -19.29877 -19.29507 Alpha occ. eigenvalues -- -19.29238 -19.29061 -19.28117 -19.27448 -19.26481 Alpha occ. eigenvalues -- -19.26461 -19.25867 -19.25760 -19.25296 -19.25070 Alpha occ. eigenvalues -- -19.24938 -19.23829 -19.23820 -19.23346 -19.23061 Alpha occ. eigenvalues -- -19.22158 -19.22106 -19.21126 -19.20615 -19.19810 Alpha occ. eigenvalues -- -13.29619 -10.63810 -10.63782 -10.63741 -10.44075 Alpha occ. eigenvalues -- -10.42618 -10.42431 -10.41663 -10.40024 -10.39003 Alpha occ. eigenvalues -- -10.37853 -10.37711 -10.37546 -10.36963 -10.36551 Alpha occ. eigenvalues -- -10.36423 -10.35290 -10.35282 -10.35280 -10.34922 Alpha occ. eigenvalues -- -10.34755 -10.34290 -10.34025 -10.32560 -10.32313 Alpha occ. eigenvalues -- -10.32164 -10.31241 -10.31239 -10.30821 -10.30448 Alpha occ. eigenvalues -- -10.30257 -10.29588 -1.46441 -1.22832 -1.22098 Alpha occ. eigenvalues -- -1.20139 -1.19946 -1.19310 -1.17869 -1.16593 Alpha occ. eigenvalues -- -1.16199 -1.16045 -1.14449 -1.14126 -1.13776 Alpha occ. eigenvalues -- -1.13257 -1.13187 -1.11823 -1.11776 -1.11187 Alpha occ. eigenvalues -- -1.10703 -1.10192 -1.09058 -1.08781 -1.08725 Alpha occ. eigenvalues -- -1.07862 -1.06636 -0.92625 -0.91271 -0.89890 Alpha occ. eigenvalues -- -0.88140 -0.87676 -0.86894 -0.84223 -0.83849 Alpha occ. eigenvalues -- -0.83361 -0.83239 -0.83087 -0.83057 -0.82816 Alpha occ. eigenvalues -- -0.81124 -0.79297 -0.79099 -0.78086 -0.77887 Alpha occ. eigenvalues -- -0.76239 -0.75282 -0.73703 -0.72488 -0.71193 Alpha occ. eigenvalues -- -0.70808 -0.69953 -0.68873 -0.67762 -0.67072 Alpha occ. eigenvalues -- -0.66649 -0.66089 -0.65409 -0.64993 -0.64305 Alpha occ. eigenvalues -- -0.64107 -0.64018 -0.63375 -0.62865 -0.62713 Alpha occ. eigenvalues -- -0.62245 -0.62114 -0.61147 -0.60757 -0.60516 Alpha occ. eigenvalues -- -0.60208 -0.59952 -0.59384 -0.58994 -0.58823 Alpha occ. eigenvalues -- -0.58596 -0.58188 -0.57413 -0.57210 -0.57150 Alpha occ. eigenvalues -- -0.56803 -0.56678 -0.56495 -0.56277 -0.56205 Alpha occ. eigenvalues -- -0.55621 -0.55231 -0.55175 -0.54058 -0.53974 Alpha occ. eigenvalues -- -0.53831 -0.53774 -0.53515 -0.52869 -0.52763 Alpha occ. eigenvalues -- -0.52048 -0.51783 -0.51609 -0.50951 -0.50711 Alpha occ. eigenvalues -- -0.50630 -0.50242 -0.50133 -0.49917 -0.49387 Alpha occ. eigenvalues -- -0.49083 -0.48806 -0.48659 -0.47976 -0.47828 Alpha occ. eigenvalues -- -0.47445 -0.46489 -0.46415 -0.45974 -0.45841 Alpha occ. eigenvalues -- -0.45676 -0.45309 -0.45144 -0.44963 -0.44499 Alpha occ. eigenvalues -- -0.44083 -0.43676 -0.43525 -0.42696 -0.42542 Alpha occ. eigenvalues -- -0.42422 -0.42321 -0.41931 -0.41770 -0.41400 Alpha occ. eigenvalues -- -0.41218 -0.40937 -0.40273 -0.39607 -0.39445 Alpha occ. eigenvalues -- -0.39210 -0.38892 -0.38737 -0.38223 -0.38154 Alpha occ. eigenvalues -- -0.37729 -0.37716 -0.37648 -0.37329 -0.36962 Alpha occ. eigenvalues -- -0.36289 -0.36003 -0.35938 -0.35819 -0.34691 Alpha occ. eigenvalues -- -0.34536 -0.33748 -0.33035 -0.30769 Alpha virt. eigenvalues -- -0.14800 -0.12128 -0.11823 -0.10324 -0.08546 Alpha virt. eigenvalues -- -0.08165 -0.06606 -0.06557 -0.05076 -0.04072 Alpha virt. eigenvalues -- -0.03951 -0.02963 -0.02604 -0.02234 -0.01445 Alpha virt. eigenvalues -- -0.00863 -0.00670 -0.00310 0.00020 0.00233 Alpha virt. eigenvalues -- 0.00568 0.00973 0.01674 0.01791 0.02136 Alpha virt. eigenvalues -- 0.02673 0.02910 0.03182 0.03505 0.03623 Alpha virt. eigenvalues -- 0.03631 0.04017 0.04203 0.04414 0.04627 Alpha virt. eigenvalues -- 0.05160 0.05321 0.05488 0.05784 0.05855 Alpha virt. eigenvalues -- 0.06205 0.06575 0.06645 0.06899 0.07287 Alpha virt. eigenvalues -- 0.07438 0.07621 0.07712 0.07947 0.08284 Alpha virt. eigenvalues -- 0.08600 0.08682 0.09006 0.09110 0.09495 Alpha virt. eigenvalues -- 0.09679 0.09815 0.09892 0.10076 0.10415 Alpha virt. eigenvalues -- 0.10856 0.11000 0.11185 0.11201 0.11500 Alpha virt. eigenvalues -- 0.12230 0.12451 0.12676 0.12976 0.13115 Alpha virt. eigenvalues -- 0.13421 0.13676 0.13958 0.14171 0.14610 Alpha virt. eigenvalues -- 0.14834 0.15036 0.15513 0.15719 0.15943 Alpha virt. eigenvalues -- 0.16324 0.16712 0.17240 0.17795 0.18722 Alpha virt. eigenvalues -- 0.19013 0.19744 0.19961 0.20557 0.20742 Alpha virt. eigenvalues -- 0.21165 0.21550 0.21792 0.22004 0.22321 Alpha virt. eigenvalues -- 0.23512 0.23958 0.24948 0.25178 0.25545 Alpha virt. eigenvalues -- 0.25749 0.26345 0.26594 0.27544 0.27592 Alpha virt. eigenvalues -- 0.29848 0.30030 0.30502 0.31218 0.32010 Alpha virt. eigenvalues -- 0.32330 0.33176 0.34335 0.35450 0.37646 Alpha virt. eigenvalues -- 0.39181 0.39541 0.40434 0.41393 0.42018 Alpha virt. eigenvalues -- 0.42551 0.42774 0.43056 0.43761 0.43925 Alpha virt. eigenvalues -- 0.44267 0.44672 0.44992 0.45316 0.46127 Alpha virt. eigenvalues -- 0.46557 0.46812 0.46971 0.47208 0.47928 Alpha virt. eigenvalues -- 0.48019 0.48373 0.48720 0.48895 0.49220 Alpha virt. eigenvalues -- 0.49366 0.49483 0.49880 0.49986 0.50403 Alpha virt. eigenvalues -- 0.50918 0.51227 0.51496 0.51752 0.51889 Alpha virt. eigenvalues -- 0.52283 0.52459 0.52849 0.53187 0.53500 Alpha virt. eigenvalues -- 0.54113 0.54486 0.54907 0.55168 0.55451 Alpha virt. eigenvalues -- 0.55834 0.56540 0.56728 0.57133 0.57561 Alpha virt. eigenvalues -- 0.57971 0.58171 0.58783 0.59724 0.60442 Alpha virt. eigenvalues -- 0.60678 0.60859 0.62196 0.62382 0.62608 Alpha virt. eigenvalues -- 0.62698 0.63394 0.63765 0.64152 0.64851 Alpha virt. eigenvalues -- 0.65037 0.65113 0.65341 0.66243 0.67082 Alpha virt. eigenvalues -- 0.67867 0.68486 0.69326 0.69830 0.69989 Alpha virt. eigenvalues -- 0.70154 0.70873 0.71215 0.71402 0.71852 Alpha virt. eigenvalues -- 0.72135 0.72556 0.73180 0.73680 0.73910 Alpha virt. eigenvalues -- 0.74086 0.74411 0.74986 0.75148 0.75332 Alpha virt. eigenvalues -- 0.75618 0.75786 0.76169 0.76229 0.76453 Alpha virt. eigenvalues -- 0.77066 0.77632 0.77873 0.78091 0.78205 Alpha virt. eigenvalues -- 0.78495 0.79048 0.79095 0.79532 0.79607 Alpha virt. eigenvalues -- 0.79737 0.80282 0.80439 0.81111 0.81218 Alpha virt. eigenvalues -- 0.81558 0.81958 0.82447 0.82879 0.83345 Alpha virt. eigenvalues -- 0.83411 0.84053 0.84710 0.85119 0.85579 Alpha virt. eigenvalues -- 0.85681 0.86730 0.86837 0.87168 0.87232 Alpha virt. eigenvalues -- 0.87710 0.88103 0.88514 0.88617 0.88886 Alpha virt. eigenvalues -- 0.89122 0.89405 0.89869 0.90144 0.90426 Alpha virt. eigenvalues -- 0.91075 0.91757 0.92038 0.92695 0.92953 Alpha virt. eigenvalues -- 0.93198 0.93706 0.93828 0.94166 0.94669 Alpha virt. eigenvalues -- 0.95840 0.96030 0.96419 0.97062 0.97128 Alpha virt. eigenvalues -- 0.97311 0.97822 0.98316 0.98876 0.99356 Alpha virt. eigenvalues -- 0.99658 1.00032 1.00452 1.00791 1.01127 Alpha virt. eigenvalues -- 1.02022 1.02251 1.02748 1.03128 1.03564 Alpha virt. eigenvalues -- 1.03751 1.04407 1.04883 1.05216 1.05914 Alpha virt. eigenvalues -- 1.06091 1.07029 1.07798 1.08217 1.08624 Alpha virt. eigenvalues -- 1.09132 1.10026 1.10345 1.10729 1.11070 Alpha virt. eigenvalues -- 1.11510 1.12050 1.12528 1.13438 1.13750 Alpha virt. eigenvalues -- 1.14613 1.15323 1.16339 1.16856 1.17318 Alpha virt. eigenvalues -- 1.18460 1.18557 1.19292 1.20134 1.20527 Alpha virt. eigenvalues -- 1.21085 1.21795 1.22277 1.22424 1.22838 Alpha virt. eigenvalues -- 1.23484 1.24111 1.25071 1.25454 1.26033 Alpha virt. eigenvalues -- 1.26384 1.27430 1.27530 1.27769 1.29203 Alpha virt. eigenvalues -- 1.29395 1.30394 1.31299 1.31672 1.31895 Alpha virt. eigenvalues -- 1.32438 1.33359 1.33418 1.33696 1.33972 Alpha virt. eigenvalues -- 1.34971 1.35584 1.35850 1.36697 1.37121 Alpha virt. eigenvalues -- 1.37815 1.38387 1.39593 1.39860 1.40271 Alpha virt. eigenvalues -- 1.41054 1.41638 1.42795 1.43120 1.44130 Alpha virt. eigenvalues -- 1.44871 1.45024 1.45228 1.45534 1.46354 Alpha virt. eigenvalues -- 1.47098 1.47998 1.48484 1.49536 1.49825 Alpha virt. eigenvalues -- 1.50521 1.50692 1.51204 1.52112 1.52440 Alpha virt. eigenvalues -- 1.53168 1.53684 1.53841 1.54494 1.54946 Alpha virt. eigenvalues -- 1.55472 1.56256 1.56645 1.57618 1.57802 Alpha virt. eigenvalues -- 1.58081 1.58539 1.59519 1.60010 1.60127 Alpha virt. eigenvalues -- 1.60305 1.61036 1.62143 1.62480 1.62504 Alpha virt. eigenvalues -- 1.62858 1.63399 1.64585 1.64833 1.65019 Alpha virt. eigenvalues -- 1.65628 1.65890 1.66106 1.66642 1.66944 Alpha virt. eigenvalues -- 1.67099 1.67413 1.67792 1.67999 1.69181 Alpha virt. eigenvalues -- 1.69392 1.70039 1.70500 1.71055 1.71440 Alpha virt. eigenvalues -- 1.72100 1.72508 1.72794 1.73038 1.73847 Alpha virt. eigenvalues -- 1.74148 1.74875 1.74983 1.75568 1.76008 Alpha virt. eigenvalues -- 1.76111 1.76782 1.77140 1.77512 1.78291 Alpha virt. eigenvalues -- 1.78742 1.79282 1.79455 1.79795 1.80286 Alpha virt. eigenvalues -- 1.81010 1.81776 1.81890 1.82200 1.82557 Alpha virt. eigenvalues -- 1.83015 1.83370 1.84093 1.84525 1.84632 Alpha virt. eigenvalues -- 1.85240 1.85662 1.85835 1.86584 1.87496 Alpha virt. eigenvalues -- 1.88081 1.88179 1.88974 1.89534 1.89654 Alpha virt. eigenvalues -- 1.90043 1.90285 1.90866 1.91273 1.91903 Alpha virt. eigenvalues -- 1.92088 1.92532 1.93196 1.93547 1.94002 Alpha virt. eigenvalues -- 1.94237 1.94555 1.95187 1.95265 1.96661 Alpha virt. eigenvalues -- 1.97556 1.98106 1.98348 1.98518 1.98699 Alpha virt. eigenvalues -- 1.99435 1.99670 2.00240 2.00530 2.01361 Alpha virt. eigenvalues -- 2.02118 2.02213 2.02549 2.02891 2.03555 Alpha virt. eigenvalues -- 2.04144 2.04855 2.05521 2.05615 2.05893 Alpha virt. eigenvalues -- 2.06268 2.07007 2.07055 2.07540 2.08677 Alpha virt. eigenvalues -- 2.09284 2.09533 2.09645 2.10461 2.11694 Alpha virt. eigenvalues -- 2.12401 2.12644 2.13085 2.13329 2.14194 Alpha virt. eigenvalues -- 2.14492 2.14773 2.15293 2.15640 2.16098 Alpha virt. eigenvalues -- 2.16439 2.17309 2.18281 2.18893 2.19187 Alpha virt. eigenvalues -- 2.19662 2.20158 2.20685 2.20886 2.21522 Alpha virt. eigenvalues -- 2.21554 2.22118 2.23139 2.23285 2.24478 Alpha virt. eigenvalues -- 2.24688 2.25167 2.25476 2.25953 2.28178 Alpha virt. eigenvalues -- 2.28805 2.29349 2.30379 2.30935 2.32775 Alpha virt. eigenvalues -- 2.32867 2.33291 2.33689 2.35077 2.35398 Alpha virt. eigenvalues -- 2.35842 2.36091 2.37163 2.37847 2.38814 Alpha virt. eigenvalues -- 2.39149 2.39402 2.40796 2.41068 2.42396 Alpha virt. eigenvalues -- 2.43214 2.43925 2.44400 2.44801 2.45852 Alpha virt. eigenvalues -- 2.46518 2.46527 2.47386 2.47776 2.48316 Alpha virt. eigenvalues -- 2.49035 2.49657 2.49816 2.50961 2.51586 Alpha virt. eigenvalues -- 2.51764 2.52984 2.53241 2.54256 2.54684 Alpha virt. eigenvalues -- 2.54930 2.55312 2.55775 2.56190 2.56698 Alpha virt. eigenvalues -- 2.57223 2.58008 2.59560 2.60019 2.60344 Alpha virt. eigenvalues -- 2.60962 2.62887 2.63895 2.64604 2.65088 Alpha virt. eigenvalues -- 2.66718 2.67233 2.67497 2.68262 2.69854 Alpha virt. eigenvalues -- 2.71645 2.71960 2.72982 2.74264 2.75495 Alpha virt. eigenvalues -- 2.77992 2.79072 2.79425 2.79696 2.81389 Alpha virt. eigenvalues -- 2.81856 2.82222 2.82840 2.84338 2.85206 Alpha virt. eigenvalues -- 2.85631 2.87430 2.87760 2.88340 2.88723 Alpha virt. eigenvalues -- 2.89817 2.90014 2.91401 2.92174 2.93339 Alpha virt. eigenvalues -- 2.93806 2.95526 2.96140 2.97142 2.97660 Alpha virt. eigenvalues -- 2.98338 2.98700 3.01867 3.02814 3.03746 Alpha virt. eigenvalues -- 3.03973 3.05865 3.07804 3.08920 3.11130 Alpha virt. eigenvalues -- 3.12399 3.14704 3.62241 3.68004 3.73142 Alpha virt. eigenvalues -- 3.75888 3.78702 3.79408 3.81355 3.83274 Alpha virt. eigenvalues -- 3.86973 3.88119 3.90791 3.91898 3.93866 Alpha virt. eigenvalues -- 3.95170 3.97008 3.99689 4.02276 4.03451 Alpha virt. eigenvalues -- 4.06759 4.09996 4.11749 4.14756 4.16532 Alpha virt. eigenvalues -- 4.18169 4.19526 4.19647 4.21062 4.24578 Alpha virt. eigenvalues -- 4.25838 4.26390 4.27948 4.28143 4.30027 Alpha virt. eigenvalues -- 4.34142 4.36920 4.37591 4.41525 4.43336 Alpha virt. eigenvalues -- 4.44183 4.46103 4.47925 4.50995 4.54275 Alpha virt. eigenvalues -- 4.55501 4.56448 4.61196 4.62106 4.63294 Alpha virt. eigenvalues -- 4.68404 4.68639 4.77311 4.88263 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.307162 2 C 0.342690 3 C 0.075755 4 C 0.100258 5 C -0.245367 6 H 0.183131 7 H 0.159691 8 H 0.183245 9 H 0.206800 10 O -0.525383 11 O -0.559652 12 O -0.657992 13 H 0.429707 14 O -0.611955 15 H 0.410507 16 C 0.580476 17 O -0.426521 18 O -0.422891 19 C -0.237417 20 H 0.205640 21 H 0.167015 22 H 0.180042 23 C 0.018517 24 C 0.347145 25 C 0.055750 26 C 0.137807 27 C 0.070789 28 H 0.207228 29 H 0.211139 30 H 0.149795 31 H 0.189206 32 H 0.132920 33 O -0.506036 34 O -0.526978 35 O -0.622909 36 H 0.408783 37 O -0.643105 38 H 0.427325 39 C 0.682944 40 O -0.431446 41 O -0.522629 42 C 0.108654 43 C 0.370268 44 C 0.057791 45 C 0.137789 46 C -0.000667 47 H 0.201773 48 H 0.167119 49 H 0.185292 50 H 0.197534 51 H 0.166818 52 O -0.551223 53 O -0.532017 54 O -0.640534 55 H 0.416378 56 O -0.623764 57 H 0.405250 58 C 0.630026 59 O -0.439576 60 O -0.538104 61 C -0.270908 62 H 0.214018 63 H 0.207071 64 H 0.188237 65 C 0.040490 66 C 0.284704 67 C 0.116559 68 C 0.108598 69 C 0.073169 70 H 0.177555 71 H 0.146152 72 H 0.152493 73 H 0.163063 74 H 0.159677 75 O -0.482279 76 O -0.628663 77 H 0.416348 78 O -0.618296 79 H 0.404709 80 O -0.630104 81 H 0.412781 82 C 0.639683 83 O -0.429528 84 O -0.502142 85 C -0.226282 86 H 0.176895 87 H 0.176725 88 H 0.183563 89 C -0.243798 90 H 0.203809 91 H 0.201636 92 H 0.179478 93 K 0.654593 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.307162 2 C 0.549491 3 C 0.258886 4 C 0.259949 5 C -0.062122 10 O -0.525383 11 O -0.559652 12 O -0.228285 14 O -0.201448 16 C 0.580476 17 O -0.426521 18 O -0.422891 19 C 0.315280 23 C 0.225744 24 C 0.480065 25 C 0.266889 26 C 0.287602 27 C 0.259995 33 O -0.506036 34 O -0.526978 35 O -0.214126 37 O -0.215780 39 C 0.682944 40 O -0.431446 41 O -0.522629 42 C 0.310427 43 C 0.537085 44 C 0.224910 45 C 0.323081 46 C 0.196868 52 O -0.551223 53 O -0.532017 54 O -0.224156 56 O -0.218513 58 C 0.630026 59 O -0.439576 60 O -0.538104 61 C 0.338418 65 C 0.218045 66 C 0.444381 67 C 0.262710 68 C 0.261091 69 C 0.236232 75 O -0.482279 76 O -0.212315 78 O -0.213586 80 O -0.217322 82 C 0.639683 83 O -0.429528 84 O -0.502142 85 C 0.310901 89 C 0.341126 93 K 0.654593 APT charges: 1 1 C 0.410333 2 C 0.839805 3 C 0.311450 4 C 0.500121 5 C -0.229151 6 H -0.024791 7 H -0.066437 8 H 0.053160 9 H 0.027156 10 O -0.796274 11 O -0.854795 12 O -0.600088 13 H 0.263471 14 O -0.601937 15 H 0.272176 16 C 1.291741 17 O -0.846254 18 O -0.813400 19 C 0.463332 20 H 0.012913 21 H -0.015845 22 H -0.013124 23 C 0.400617 24 C 0.932890 25 C 0.335530 26 C 0.395063 27 C 0.452184 28 H -0.005643 29 H 0.036865 30 H -0.059525 31 H -0.040129 32 H -0.052901 33 O -0.773191 34 O -0.868140 35 O -0.591059 36 H 0.275195 37 O -0.629198 38 H 0.289683 39 C 1.081874 40 O -0.861586 41 O -0.748961 42 C 0.390174 43 C 0.956742 44 C 0.314094 45 C 0.444344 46 C 0.395598 47 H -0.012382 48 H -0.041556 49 H -0.017973 50 H -0.009185 51 H -0.020507 52 O -0.854025 53 O -0.893807 54 O -0.582820 55 H 0.284988 56 O -0.598124 57 H 0.298223 58 C 1.092632 59 O -0.750108 60 O -0.912763 61 C 0.408357 62 H 0.072604 63 H 0.043972 64 H 0.021588 65 C 0.360278 66 C 0.883989 67 C 0.395922 68 C 0.415153 69 C 0.427421 70 H -0.024936 71 H -0.024853 72 H -0.026303 73 H -0.033711 74 H -0.072956 75 O -0.782996 76 O -0.662904 77 H 0.275572 78 O -0.619758 79 H 0.289279 80 O -0.693754 81 H 0.324974 82 C 1.119688 83 O -0.855037 84 O -0.735717 85 C 0.486242 86 H -0.015549 87 H -0.015336 88 H 0.003949 89 C 0.483821 90 H 0.004611 91 H 0.021813 92 H -0.022024 93 K 0.909926 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.410333 2 C 0.866961 3 C 0.286660 4 C 0.433684 5 C -0.175991 10 O -0.796274 11 O -0.854795 12 O -0.336617 14 O -0.329761 16 C 1.291741 17 O -0.846254 18 O -0.813400 19 C 0.447276 23 C 0.394974 24 C 0.879989 25 C 0.372394 26 C 0.335538 27 C 0.412055 33 O -0.773191 34 O -0.868140 35 O -0.315864 37 O -0.339515 39 C 1.081874 40 O -0.861586 41 O -0.748961 42 C 0.377793 43 C 0.936235 44 C 0.272538 45 C 0.426371 46 C 0.386413 52 O -0.854025 53 O -0.893807 54 O -0.297832 56 O -0.299901 58 C 1.092632 59 O -0.750108 60 O -0.912763 61 C 0.546520 65 C 0.335341 66 C 0.811034 67 C 0.371069 68 C 0.388849 69 C 0.393710 75 O -0.782996 76 O -0.387332 78 O -0.330479 80 O -0.368780 82 C 1.119688 83 O -0.855037 84 O -0.735717 85 C 0.459307 89 C 0.488222 93 K 0.909926 Electronic spatial extent (au): = 40643.0695 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -14.0150 Y= 0.4883 Z= -3.8962 Tot= 14.5547 Quadrupole moment (field-independent basis, Debye-Ang): XX= -144.7793 YY= -274.1976 ZZ= -267.0691 XY= -55.6273 XZ= 29.5796 YZ= -2.0553 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 83.9027 YY= -45.5156 ZZ= -38.3871 XY= -55.6273 XZ= 29.5796 YZ= -2.0553 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.6997 YYY= -83.9508 ZZZ= 99.4253 XYY= -95.2174 XXY= 13.9733 XXZ= 118.1781 XZZ= -212.9218 YZZ= 17.0069 YYZ= 20.3886 XYZ= -33.7178 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27880.3476 YYYY= -4726.2989 ZZZZ= -8470.5073 XXXY= -1787.6142 XXXZ= -187.2326 YYYX= -157.1159 YYYZ= -718.2140 ZZZX= -625.8435 ZZZY= -722.3204 XXYY= -5861.2703 XXZZ= -5676.3104 YYZZ= -2277.7918 XXYZ= -331.0934 YYXZ= -773.5420 ZZXY= -184.2437 N-N= 9.048081960483D+03 E-N=-2.626816773077D+04 KE= 3.470118121252D+03 Exact polarizability: 431.141 -14.420 321.061 22.391 21.575 358.414 Approx polarizability: 564.236 -13.733 491.571 18.021 10.492 500.932 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Oct 23 09:36:40 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 09:36:41 2014, MaxMem= 1048576000 cpu: 8.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 09:36:41 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 23 09:54:56 2014, MaxMem= 1048576000 cpu: 8739.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.51391491D+00 1.92093918D-01-1.53286651D+00 Polarizability= 4.31140660D+02-1.44204347D+01 3.21060578D+02 2.23911843D+01 2.15745853D+01 3.58413787D+02 Full mass-weighted force constant matrix: Low frequencies --- -5.0046 -0.8644 -0.0013 -0.0001 0.0021 4.9130 Low frequencies --- 10.2550 14.5079 20.5727 Diagonal vibrational polarizability: 369.4307322 448.9513060 529.2173826 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 9.6919 14.4061 20.5347 Red. masses -- 6.8541 6.1561 6.5624 Frc consts -- 0.0004 0.0008 0.0016 IR Inten -- 0.8551 1.5985 0.6033 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 -0.01 0.05 -0.03 0.11 0.00 -0.02 2 6 0.04 -0.04 0.02 0.00 0.00 -0.01 0.02 0.00 -0.01 3 6 0.03 -0.08 0.02 0.00 -0.01 -0.03 0.03 0.02 0.04 4 6 0.03 -0.08 0.02 0.00 0.03 -0.03 0.07 0.04 0.06 5 6 0.03 -0.05 0.02 -0.01 0.06 -0.03 0.12 0.03 0.03 6 1 0.04 -0.10 0.03 0.00 -0.03 -0.01 0.00 0.02 0.06 7 1 0.01 -0.10 0.02 -0.01 0.02 -0.05 0.08 0.05 0.08 8 1 0.03 -0.05 0.02 -0.01 0.09 -0.04 0.15 0.04 0.04 9 1 0.07 -0.04 0.03 0.00 0.00 0.02 0.02 0.00 0.00 10 8 0.03 -0.01 0.01 0.00 0.02 -0.02 0.07 -0.01 -0.04 11 8 0.04 -0.03 0.02 0.00 -0.03 0.00 -0.02 -0.01 -0.03 12 8 -0.01 -0.07 0.01 0.00 -0.02 -0.06 0.03 0.01 0.02 13 1 -0.02 -0.10 0.01 0.00 -0.02 -0.07 0.02 0.02 0.05 14 8 0.06 -0.10 0.04 0.00 0.03 0.00 0.06 0.05 0.10 15 1 0.08 -0.08 0.04 -0.01 0.05 0.02 0.08 0.04 0.07 16 6 0.03 0.03 0.01 -0.01 0.07 -0.03 0.14 -0.05 -0.04 17 8 0.01 0.03 0.00 0.00 0.12 -0.06 0.23 0.01 -0.07 18 8 0.05 0.05 0.01 -0.03 0.05 0.01 0.08 -0.13 -0.04 19 6 -0.02 0.01 -0.01 0.01 0.13 -0.12 0.30 0.06 -0.10 20 1 -0.04 0.03 -0.02 0.02 0.15 -0.14 0.35 0.05 -0.13 21 1 -0.03 -0.01 -0.02 0.03 0.09 -0.13 0.30 0.04 -0.11 22 1 -0.01 -0.01 -0.01 0.00 0.16 -0.12 0.29 0.13 -0.08 23 6 0.04 -0.01 0.01 0.02 -0.05 0.03 -0.01 0.00 -0.03 24 6 0.04 0.04 -0.03 0.00 -0.01 0.04 -0.03 -0.02 0.00 25 6 0.07 0.05 -0.01 0.00 0.00 0.04 -0.02 -0.06 -0.03 26 6 0.09 0.01 0.01 0.01 -0.01 0.05 -0.03 -0.03 -0.05 27 6 0.06 -0.02 0.02 0.01 -0.04 0.03 -0.02 -0.01 -0.04 28 1 0.05 -0.02 0.01 0.04 -0.07 0.05 0.00 0.00 -0.03 29 1 0.06 0.05 -0.02 0.00 0.01 0.04 0.00 -0.09 0.00 30 1 0.11 0.02 0.02 0.01 -0.02 0.07 -0.04 -0.03 -0.06 31 1 0.07 -0.05 0.04 0.02 -0.05 0.03 -0.02 0.00 -0.06 32 1 0.03 0.04 -0.03 -0.02 -0.02 0.02 -0.04 -0.03 0.03 33 8 0.04 0.02 -0.02 0.02 -0.04 0.04 -0.01 0.01 -0.02 34 8 0.04 0.06 -0.04 -0.01 0.01 0.04 -0.03 0.00 0.01 35 8 0.10 0.09 0.00 0.00 0.01 0.05 -0.01 -0.09 -0.07 36 1 0.12 0.11 0.01 0.01 0.00 0.06 -0.03 -0.07 -0.09 37 8 0.12 0.00 0.03 0.00 0.01 0.05 -0.04 -0.05 -0.06 38 1 0.14 0.02 0.02 -0.01 0.02 0.06 -0.05 -0.07 -0.07 39 6 0.00 -0.03 0.00 0.02 -0.07 0.00 -0.01 0.00 -0.04 40 8 -0.01 -0.06 0.02 0.04 -0.10 0.00 0.00 -0.01 -0.04 41 8 -0.03 -0.02 -0.01 0.01 -0.07 -0.02 -0.01 0.00 -0.04 42 6 0.00 0.08 -0.04 -0.03 0.01 0.06 -0.05 0.00 0.05 43 6 -0.01 0.07 -0.03 -0.01 0.03 0.03 -0.03 0.01 0.01 44 6 0.02 0.07 -0.02 -0.02 0.05 0.03 -0.04 0.04 0.01 45 6 0.02 0.09 -0.04 -0.03 0.05 0.04 -0.04 0.04 0.02 46 6 0.02 0.07 -0.04 -0.02 0.02 0.05 -0.04 0.02 0.03 47 1 0.00 0.08 -0.03 -0.04 0.02 0.08 -0.07 0.02 0.06 48 1 0.01 0.06 -0.02 -0.01 0.06 0.02 -0.04 0.05 0.00 49 1 0.03 0.11 -0.02 -0.04 0.06 0.05 -0.05 0.06 0.03 50 1 0.01 0.06 -0.04 -0.03 0.02 0.06 -0.05 0.02 0.04 51 1 -0.03 0.07 -0.04 0.00 0.02 0.02 -0.03 0.01 0.00 52 8 0.01 0.09 -0.04 -0.02 0.01 0.05 -0.03 0.01 0.03 53 8 -0.01 0.03 0.00 -0.01 0.03 0.03 -0.03 0.01 0.01 54 8 0.04 0.06 -0.01 -0.04 0.06 0.05 -0.05 0.05 0.03 55 1 0.03 0.05 0.00 -0.03 0.06 0.04 -0.05 0.04 0.03 56 8 0.02 0.11 -0.06 -0.02 0.06 0.02 -0.04 0.06 -0.01 57 1 0.03 0.09 -0.08 -0.01 0.04 0.02 -0.03 0.04 -0.02 58 6 0.00 0.06 -0.04 -0.03 -0.01 0.07 -0.05 -0.03 0.07 59 8 0.00 0.07 -0.04 -0.01 -0.01 0.08 -0.02 -0.05 0.07 60 8 -0.01 0.04 -0.05 -0.04 -0.02 0.08 -0.06 -0.03 0.09 61 6 0.02 0.09 -0.02 0.00 -0.01 0.07 0.00 -0.06 0.04 62 1 0.01 0.11 -0.04 0.00 -0.01 0.06 0.00 -0.05 0.03 63 1 0.02 0.10 -0.02 0.00 -0.01 0.07 0.01 -0.09 0.04 64 1 0.03 0.09 -0.01 -0.01 -0.01 0.06 0.01 -0.05 0.01 65 6 -0.10 -0.04 0.02 0.02 -0.02 -0.06 -0.04 0.02 0.03 66 6 -0.03 -0.11 0.04 0.02 -0.04 0.00 -0.04 0.02 0.01 67 6 0.02 -0.05 0.02 0.02 -0.05 0.06 -0.04 0.02 0.00 68 6 -0.02 0.01 0.00 0.02 -0.06 0.04 -0.04 0.02 0.01 69 6 -0.06 0.02 0.00 0.01 -0.03 0.00 -0.04 0.02 0.01 70 1 -0.14 -0.04 0.02 0.03 -0.07 -0.08 -0.04 0.03 0.03 71 1 0.06 -0.05 0.02 0.01 0.00 0.08 -0.04 0.01 0.00 72 1 -0.06 0.01 0.00 0.03 -0.10 0.03 -0.03 0.03 0.01 73 1 -0.09 0.07 -0.02 0.02 -0.04 0.00 -0.04 0.02 0.02 74 1 0.00 -0.15 0.06 0.01 -0.02 0.02 -0.04 0.02 0.00 75 8 -0.07 -0.09 0.03 0.01 0.00 -0.04 -0.04 0.01 0.02 76 8 -0.08 -0.12 0.04 0.03 -0.10 -0.02 -0.03 0.03 0.01 77 1 -0.10 -0.16 0.06 0.03 -0.10 -0.05 -0.03 0.03 0.01 78 8 0.05 -0.07 0.03 0.02 -0.09 0.10 -0.04 0.03 -0.01 79 1 0.02 -0.09 0.03 0.03 -0.12 0.08 -0.03 0.04 -0.01 80 8 0.03 0.06 -0.02 0.02 -0.06 0.08 -0.04 0.02 0.01 81 1 0.05 0.07 -0.03 0.02 -0.03 0.09 -0.05 0.01 0.01 82 6 -0.14 -0.03 0.01 0.01 0.03 -0.11 -0.04 0.00 0.04 83 8 -0.16 -0.08 0.03 0.01 0.07 -0.18 -0.04 -0.02 0.07 84 8 -0.16 0.02 0.00 0.00 0.02 -0.09 -0.04 0.01 0.03 85 6 -0.20 -0.08 0.03 0.00 0.12 -0.24 -0.04 -0.03 0.09 86 1 -0.24 -0.05 0.03 0.03 0.08 -0.27 -0.06 -0.02 0.09 87 1 -0.17 -0.06 0.02 -0.04 0.16 -0.21 -0.02 -0.04 0.08 88 1 -0.21 -0.12 0.05 0.00 0.15 -0.30 -0.04 -0.05 0.11 89 6 -0.05 -0.08 0.02 0.04 -0.12 -0.03 0.00 -0.01 -0.04 90 1 -0.07 -0.06 0.00 0.04 -0.13 -0.03 0.00 -0.01 -0.04 91 1 -0.05 -0.10 0.04 0.05 -0.14 -0.03 0.00 -0.02 -0.04 92 1 -0.05 -0.08 0.03 0.03 -0.11 -0.05 -0.01 -0.01 -0.05 93 19 -0.02 -0.02 -0.01 -0.01 -0.02 -0.06 -0.02 0.01 -0.07 4 5 6 A A A Frequencies -- 23.1271 25.5438 31.2555 Red. masses -- 6.3057 6.2190 5.5139 Frc consts -- 0.0020 0.0024 0.0032 IR Inten -- 0.3434 0.1086 0.1038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 -0.02 0.03 -0.02 -0.02 0.00 -0.01 2 6 -0.02 -0.01 -0.03 0.02 -0.05 0.01 0.00 0.01 -0.02 3 6 -0.02 -0.01 -0.04 -0.01 -0.10 0.01 0.01 0.03 -0.04 4 6 -0.03 -0.01 -0.04 -0.01 -0.10 0.01 -0.01 0.05 -0.05 5 6 -0.04 -0.02 -0.04 -0.02 -0.01 -0.01 -0.03 0.02 -0.03 6 1 -0.02 -0.01 -0.05 0.01 -0.13 0.01 0.01 0.04 -0.05 7 1 -0.03 -0.01 -0.04 -0.05 -0.14 -0.01 0.00 0.06 -0.06 8 1 -0.04 -0.03 -0.04 -0.02 0.02 -0.01 -0.04 0.03 -0.04 9 1 -0.03 -0.01 -0.03 0.06 -0.05 0.02 -0.03 0.01 -0.02 10 8 -0.03 -0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.00 11 8 -0.02 -0.01 -0.03 0.01 -0.02 0.01 0.01 0.00 0.00 12 8 -0.02 -0.01 -0.03 -0.05 -0.09 -0.01 0.04 0.03 -0.04 13 1 -0.02 -0.01 -0.05 -0.07 -0.13 -0.04 0.04 0.05 -0.03 14 8 -0.04 -0.01 -0.05 0.07 -0.14 0.04 -0.04 0.06 -0.07 15 1 -0.04 -0.02 -0.07 0.09 -0.08 0.08 -0.07 0.05 -0.05 16 6 -0.04 -0.02 -0.02 -0.02 0.13 -0.02 -0.04 -0.03 0.01 17 8 -0.06 -0.05 -0.01 -0.04 0.22 -0.10 -0.05 -0.04 0.01 18 8 -0.02 0.00 -0.04 -0.02 0.14 0.04 -0.05 -0.04 0.02 19 6 -0.07 -0.06 0.02 -0.06 0.20 -0.20 -0.02 -0.02 0.01 20 1 -0.08 -0.07 0.03 -0.09 0.26 -0.25 -0.02 -0.03 0.02 21 1 -0.07 -0.04 0.02 -0.06 0.11 -0.23 0.00 0.00 0.00 22 1 -0.07 -0.08 0.01 -0.06 0.22 -0.19 -0.04 0.00 -0.01 23 6 0.03 0.00 0.01 0.00 0.04 -0.03 0.00 -0.02 0.00 24 6 -0.01 0.00 0.05 0.00 -0.01 -0.01 0.01 0.02 -0.03 25 6 -0.02 -0.01 0.03 0.00 -0.05 -0.04 0.02 0.03 -0.01 26 6 -0.02 0.00 0.01 0.01 -0.04 -0.07 0.02 0.02 0.02 27 6 0.00 -0.01 -0.01 0.00 -0.01 -0.04 0.01 -0.01 0.01 28 1 0.05 0.00 0.01 0.00 0.06 -0.07 0.00 -0.03 0.01 29 1 -0.03 -0.02 0.04 -0.01 -0.07 -0.02 0.02 0.05 -0.02 30 1 0.00 0.00 0.02 0.02 -0.02 -0.10 0.02 0.01 0.04 31 1 0.02 -0.01 -0.03 0.00 0.00 -0.06 0.01 -0.01 0.03 32 1 -0.03 -0.01 0.04 0.00 -0.01 0.02 0.01 0.02 -0.03 33 8 0.02 0.00 0.04 0.00 0.03 -0.03 0.00 0.01 -0.02 34 8 -0.02 0.03 0.07 0.00 -0.02 -0.01 0.01 0.02 -0.04 35 8 -0.03 -0.01 0.04 0.00 -0.05 -0.05 0.03 0.05 0.00 36 1 -0.02 -0.01 0.04 0.03 0.00 -0.06 0.03 0.05 0.00 37 8 -0.04 -0.01 -0.01 0.02 -0.09 -0.09 0.03 0.04 0.04 38 1 -0.05 -0.02 0.00 0.02 -0.14 -0.12 0.04 0.08 0.05 39 6 0.06 0.00 -0.01 -0.01 0.07 0.02 -0.05 -0.04 0.00 40 8 0.12 0.00 -0.06 -0.04 0.10 0.03 -0.14 -0.06 0.09 41 8 0.04 0.00 0.02 -0.01 0.06 0.05 -0.02 -0.03 -0.06 42 6 -0.02 0.02 0.07 0.00 -0.02 0.03 0.00 0.01 0.04 43 6 -0.01 0.02 0.02 0.01 -0.02 0.00 0.01 0.01 -0.01 44 6 -0.04 0.03 0.02 0.00 0.01 0.00 0.01 0.07 -0.01 45 6 -0.05 0.04 0.04 0.00 0.01 0.01 0.01 0.08 -0.01 46 6 -0.03 0.03 0.07 0.00 0.00 0.01 0.00 0.05 0.01 47 1 -0.03 0.03 0.08 0.00 -0.01 0.04 0.00 0.03 0.08 48 1 -0.04 0.04 0.00 0.01 0.01 -0.01 0.02 0.10 -0.04 49 1 -0.06 0.05 0.05 0.00 0.02 0.02 0.00 0.11 0.02 50 1 -0.04 0.03 0.09 0.00 0.01 0.02 0.00 0.06 0.02 51 1 -0.01 0.02 0.03 0.02 -0.03 -0.01 0.03 -0.01 -0.05 52 8 0.00 0.02 0.05 0.00 -0.04 0.02 -0.01 -0.02 0.03 53 8 0.00 0.02 0.00 0.01 -0.02 0.00 0.01 0.00 -0.01 54 8 -0.04 0.03 0.02 -0.01 0.01 0.02 -0.01 0.09 0.04 55 1 -0.03 0.03 0.01 0.00 0.01 0.02 -0.01 0.08 0.04 56 8 -0.06 0.05 0.03 0.00 0.02 -0.01 0.02 0.10 -0.04 57 1 -0.06 0.04 0.03 0.00 0.01 -0.02 0.02 0.08 -0.06 58 6 -0.01 0.01 0.10 0.00 -0.03 0.03 -0.01 -0.02 0.05 59 8 0.02 0.02 0.10 0.00 -0.04 0.03 0.00 -0.04 0.04 60 8 -0.03 -0.01 0.11 0.00 -0.03 0.04 -0.01 -0.02 0.06 61 6 0.04 0.02 0.09 0.00 -0.04 0.02 0.00 -0.05 0.03 62 1 0.05 0.01 0.06 0.01 -0.05 0.02 0.00 -0.06 0.04 63 1 0.06 0.02 0.10 0.01 -0.04 0.03 0.00 -0.06 0.03 64 1 0.03 0.01 0.08 -0.01 -0.04 0.02 0.00 -0.05 0.02 65 6 0.01 0.01 -0.02 0.02 -0.01 0.00 0.03 0.00 -0.03 66 6 0.06 0.00 -0.13 0.02 0.01 -0.03 0.02 0.01 -0.04 67 6 0.08 0.02 -0.11 0.01 0.00 -0.02 0.00 -0.01 -0.01 68 6 0.09 0.04 -0.03 0.01 -0.01 0.00 0.01 -0.03 0.00 69 6 0.03 0.03 0.00 0.02 -0.02 0.00 0.02 -0.02 -0.02 70 1 0.04 0.04 -0.01 0.04 0.01 0.00 0.05 0.01 -0.02 71 1 0.05 0.00 -0.11 -0.01 0.00 -0.02 -0.02 0.01 0.00 72 1 0.13 0.06 -0.03 0.03 -0.01 0.00 0.03 -0.05 -0.01 73 1 0.03 0.06 0.04 0.02 -0.02 0.00 0.02 -0.03 -0.02 74 1 0.05 -0.02 -0.18 0.01 0.02 -0.04 0.00 0.03 -0.05 75 8 0.01 -0.02 -0.09 0.02 0.00 -0.02 0.02 0.01 -0.04 76 8 0.12 0.03 -0.13 0.04 0.02 -0.03 0.05 0.00 -0.05 77 1 0.11 0.02 -0.15 0.04 0.03 -0.04 0.06 0.01 -0.07 78 8 0.14 0.03 -0.14 0.00 0.01 -0.03 0.00 -0.02 0.01 79 1 0.17 0.05 -0.14 0.02 0.01 -0.03 0.02 -0.03 -0.01 80 8 0.10 0.06 0.00 0.01 -0.02 0.01 0.00 -0.04 0.03 81 1 0.06 0.04 0.00 -0.01 -0.03 0.01 -0.01 -0.04 0.03 82 6 -0.05 -0.02 0.02 0.03 -0.02 0.01 0.05 -0.02 -0.01 83 8 -0.07 -0.08 0.04 0.03 -0.04 0.05 0.06 -0.09 0.12 84 8 -0.07 0.01 0.05 0.04 -0.01 -0.01 0.07 0.02 -0.10 85 6 -0.13 -0.12 0.09 0.05 -0.06 0.07 0.09 -0.12 0.16 86 1 -0.16 -0.07 0.13 0.02 -0.04 0.08 0.00 -0.07 0.13 87 1 -0.12 -0.14 0.08 0.07 -0.07 0.05 0.20 -0.14 0.09 88 1 -0.14 -0.17 0.10 0.05 -0.07 0.11 0.09 -0.19 0.27 89 6 0.17 0.00 -0.09 -0.06 0.13 0.08 -0.23 -0.09 0.12 90 1 0.20 0.01 -0.03 -0.07 0.15 0.08 -0.28 -0.11 0.02 91 1 0.22 0.00 -0.14 -0.08 0.16 0.07 -0.31 -0.11 0.21 92 1 0.12 -0.01 -0.13 -0.04 0.11 0.11 -0.16 -0.07 0.17 93 19 -0.01 -0.01 0.01 -0.03 -0.02 0.09 0.02 0.00 -0.07 7 8 9 A A A Frequencies -- 35.0590 43.3545 49.6185 Red. masses -- 5.3280 6.9227 6.4922 Frc consts -- 0.0039 0.0077 0.0094 IR Inten -- 0.8070 1.7168 0.3480 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.04 -0.02 0.01 0.04 0.03 0.06 0.00 2 6 0.01 -0.01 -0.04 0.01 0.02 0.03 0.01 0.04 0.02 3 6 0.01 0.00 -0.04 0.02 0.04 0.01 -0.01 -0.01 0.04 4 6 0.01 0.01 -0.05 -0.01 0.03 -0.01 0.02 -0.03 0.05 5 6 0.00 0.00 -0.04 -0.03 0.02 0.01 0.03 0.00 0.03 6 1 0.01 0.00 -0.05 0.03 0.05 -0.01 -0.01 -0.03 0.05 7 1 0.01 0.02 -0.05 -0.01 0.03 -0.02 -0.01 -0.06 0.07 8 1 0.00 0.00 -0.04 -0.04 0.04 0.00 0.04 -0.03 0.04 9 1 0.00 -0.01 -0.04 -0.01 0.02 0.01 0.06 0.04 0.04 10 8 0.01 -0.01 -0.03 0.00 0.00 0.05 0.01 0.09 -0.01 11 8 0.01 -0.01 -0.03 0.03 0.02 0.04 -0.01 0.04 0.00 12 8 0.03 0.00 -0.05 0.04 0.04 0.03 -0.06 0.00 0.02 13 1 0.03 0.01 -0.04 0.04 0.05 0.03 -0.08 -0.03 0.03 14 8 -0.01 0.02 -0.05 -0.01 0.02 -0.03 0.06 -0.05 0.08 15 1 -0.02 0.01 -0.05 -0.05 0.04 0.03 0.12 -0.05 0.02 16 6 0.00 -0.02 -0.03 -0.05 0.00 0.07 0.05 0.10 -0.03 17 8 0.00 -0.03 -0.02 -0.06 0.03 0.04 0.01 0.01 0.04 18 8 0.00 -0.02 -0.04 -0.07 -0.03 0.12 0.12 0.21 -0.11 19 6 0.00 -0.03 -0.02 -0.02 0.07 -0.03 -0.12 -0.09 0.19 20 1 0.00 -0.04 -0.01 -0.01 0.07 -0.04 -0.17 -0.08 0.21 21 1 0.00 -0.02 -0.01 0.03 0.04 -0.05 -0.22 -0.03 0.23 22 1 0.00 -0.03 -0.02 -0.05 0.12 -0.06 -0.05 -0.23 0.23 23 6 0.02 0.01 -0.02 -0.02 -0.02 0.01 -0.06 0.02 -0.04 24 6 0.00 -0.01 0.01 0.03 -0.01 -0.06 -0.03 0.01 -0.05 25 6 -0.01 -0.03 -0.01 0.05 0.03 -0.02 -0.04 0.01 -0.05 26 6 0.00 -0.03 -0.04 0.03 0.03 0.03 -0.04 0.02 -0.05 27 6 0.01 -0.01 -0.04 0.01 0.02 0.04 -0.04 0.04 -0.02 28 1 0.03 0.02 -0.04 -0.05 -0.03 0.02 -0.06 0.00 -0.01 29 1 -0.02 -0.04 -0.01 0.06 0.06 -0.04 -0.03 0.02 -0.05 30 1 0.00 -0.02 -0.04 0.01 0.01 0.04 -0.04 0.02 -0.07 31 1 0.01 -0.01 -0.05 0.00 0.02 0.07 -0.06 0.06 -0.02 32 1 0.00 -0.01 0.02 0.05 0.00 -0.08 0.00 0.03 -0.03 33 8 0.01 0.02 -0.01 -0.01 -0.04 -0.03 -0.05 0.03 -0.06 34 8 0.00 -0.02 0.03 0.04 -0.02 -0.10 -0.02 -0.03 -0.05 35 8 -0.01 -0.04 -0.01 0.05 0.05 -0.01 -0.04 0.00 -0.04 36 1 0.00 -0.02 -0.01 0.04 0.02 -0.01 -0.02 0.03 -0.04 37 8 -0.02 -0.04 -0.05 0.06 0.06 0.06 -0.02 0.00 -0.05 38 1 -0.03 -0.05 -0.05 0.07 0.10 0.07 -0.01 -0.04 -0.07 39 6 -0.01 0.02 0.01 0.00 -0.02 0.00 -0.07 -0.01 -0.07 40 8 -0.13 0.03 0.11 0.04 -0.01 -0.04 -0.04 -0.06 -0.09 41 8 0.04 0.01 -0.04 -0.01 -0.02 0.01 -0.12 0.01 -0.08 42 6 0.01 -0.02 0.02 0.01 -0.04 0.03 0.00 -0.05 0.03 43 6 0.02 -0.01 0.03 0.03 -0.05 -0.06 0.03 -0.02 0.00 44 6 0.02 -0.02 0.03 0.03 0.06 -0.05 0.03 0.05 0.00 45 6 0.02 -0.03 0.03 0.03 0.09 -0.05 0.03 0.00 0.00 46 6 0.01 -0.02 0.02 0.02 0.02 -0.03 0.01 -0.02 0.00 47 1 0.02 -0.02 0.01 0.02 -0.01 0.09 0.01 -0.04 0.06 48 1 0.02 -0.02 0.04 0.05 0.11 -0.11 0.08 0.11 -0.03 49 1 0.02 -0.05 0.02 0.02 0.13 -0.01 0.01 -0.01 -0.01 50 1 0.02 -0.02 0.02 0.02 0.05 -0.01 0.03 0.01 -0.01 51 1 0.02 -0.01 0.04 0.05 -0.07 -0.12 0.07 -0.05 -0.04 52 8 0.01 -0.01 0.02 0.01 -0.10 0.01 -0.01 -0.08 0.03 53 8 0.02 0.00 0.03 0.02 -0.06 -0.05 0.03 0.00 0.00 54 8 0.01 -0.02 0.02 -0.01 0.10 0.04 -0.06 0.10 0.06 55 1 0.01 -0.01 0.03 -0.01 0.08 0.04 -0.06 0.13 0.06 56 8 0.02 -0.05 0.05 0.05 0.12 -0.11 0.07 -0.03 0.03 57 1 0.00 -0.03 0.05 0.04 0.09 -0.15 0.04 -0.01 0.02 58 6 0.02 -0.01 0.02 0.01 -0.09 0.05 -0.01 -0.07 0.03 59 8 0.02 0.00 0.02 0.00 -0.17 0.02 0.03 -0.01 0.06 60 8 0.01 -0.02 0.02 0.01 -0.06 0.08 -0.04 -0.12 0.02 61 6 0.02 0.01 0.03 0.01 -0.18 0.00 0.04 0.01 0.07 62 1 0.02 0.01 0.02 0.00 -0.17 0.01 0.06 0.01 0.03 63 1 0.02 0.01 0.03 0.01 -0.21 0.00 0.06 0.05 0.09 64 1 0.02 0.00 0.03 0.03 -0.17 -0.02 0.02 -0.01 0.10 65 6 0.00 0.01 0.05 -0.02 -0.02 0.04 0.03 0.00 0.02 66 6 0.03 0.00 0.00 -0.04 0.01 0.00 0.04 -0.02 0.04 67 6 0.05 0.02 -0.02 -0.05 0.01 -0.07 0.05 -0.01 0.02 68 6 0.05 0.05 0.01 -0.04 0.01 -0.05 0.04 0.01 0.00 69 6 0.02 0.03 0.04 -0.02 -0.02 -0.02 0.03 0.00 0.01 70 1 0.00 0.01 0.05 -0.04 0.01 0.05 0.01 0.00 0.02 71 1 0.05 -0.01 -0.04 -0.04 -0.04 -0.10 0.07 -0.01 0.02 72 1 0.05 0.08 0.02 -0.03 0.04 -0.04 0.02 0.01 0.01 73 1 0.01 0.05 0.06 -0.03 -0.01 -0.03 0.03 0.01 0.01 74 1 0.04 -0.03 -0.01 -0.03 0.00 0.00 0.05 -0.03 0.05 75 8 0.01 -0.02 0.03 -0.01 -0.03 0.04 0.04 -0.02 0.04 76 8 0.03 0.03 0.01 -0.06 0.08 0.03 0.01 -0.02 0.04 77 1 0.02 0.02 0.03 -0.06 0.09 0.07 0.01 -0.03 0.05 78 8 0.08 0.04 -0.06 -0.06 0.07 -0.13 0.05 -0.01 0.03 79 1 0.07 0.06 -0.04 -0.08 0.12 -0.09 0.03 -0.02 0.03 80 8 0.06 0.06 0.00 -0.05 0.00 -0.07 0.05 0.02 -0.02 81 1 0.05 0.04 -0.01 -0.08 -0.05 -0.07 0.04 -0.01 -0.02 82 6 -0.05 0.01 0.06 -0.03 -0.04 0.06 0.03 -0.01 0.03 83 8 -0.07 0.08 -0.11 -0.03 0.05 -0.07 0.03 0.02 0.00 84 8 -0.08 -0.04 0.19 -0.04 -0.13 0.19 0.03 -0.04 0.06 85 6 -0.13 0.10 -0.12 -0.05 0.04 -0.06 0.03 0.01 0.01 86 1 -0.02 0.05 -0.06 0.09 -0.01 0.02 0.07 -0.01 0.03 87 1 -0.28 0.09 -0.05 -0.21 0.00 0.00 -0.01 -0.01 0.02 88 1 -0.14 0.16 -0.28 -0.05 0.14 -0.20 0.03 0.04 -0.03 89 6 -0.23 0.03 0.18 0.09 -0.01 -0.07 -0.04 -0.10 -0.13 90 1 -0.28 0.02 0.07 0.12 -0.02 -0.03 -0.05 -0.09 -0.13 91 1 -0.33 0.04 0.26 0.12 -0.01 -0.10 -0.01 -0.13 -0.13 92 1 -0.14 0.04 0.26 0.06 0.00 -0.10 -0.07 -0.09 -0.16 93 19 0.03 0.00 -0.03 0.03 -0.01 0.02 -0.05 0.01 -0.07 10 11 12 A A A Frequencies -- 50.3946 51.4869 52.7373 Red. masses -- 7.6251 6.6708 6.7306 Frc consts -- 0.0114 0.0104 0.0110 IR Inten -- 1.1332 2.2434 1.3400 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.07 -0.02 -0.04 0.05 -0.03 -0.05 -0.01 2 6 0.07 0.03 0.04 0.00 0.01 0.03 -0.07 -0.02 -0.02 3 6 0.08 0.04 0.04 0.02 0.05 0.03 -0.07 -0.01 0.02 4 6 0.05 -0.06 0.01 0.00 0.00 0.01 -0.05 -0.04 0.04 5 6 0.01 -0.06 0.04 -0.02 -0.03 0.03 -0.02 -0.05 0.02 6 1 0.10 0.08 -0.02 0.03 0.09 -0.01 -0.09 0.01 0.02 7 1 0.00 -0.10 0.04 -0.01 -0.01 0.02 -0.05 -0.04 0.06 8 1 -0.01 -0.06 0.03 -0.04 -0.01 0.03 0.00 -0.05 0.03 9 1 0.05 0.01 -0.01 -0.03 0.00 -0.02 -0.07 -0.03 -0.03 10 8 0.05 -0.02 0.08 0.01 -0.05 0.07 -0.05 -0.04 -0.02 11 8 0.09 0.06 0.05 0.03 0.04 0.04 -0.09 0.00 -0.03 12 8 0.08 0.07 0.13 0.05 0.06 0.09 -0.07 0.00 0.05 13 1 0.08 0.10 0.20 0.06 0.10 0.14 -0.07 0.00 0.06 14 8 0.13 -0.12 -0.09 0.02 -0.03 -0.06 -0.04 -0.04 0.03 15 1 0.06 -0.05 0.06 -0.04 0.01 0.04 -0.03 -0.04 0.03 16 6 -0.03 0.01 0.10 -0.05 -0.04 0.08 0.00 -0.07 -0.03 17 8 -0.09 0.03 0.07 -0.06 0.02 0.04 0.07 0.00 -0.07 18 8 -0.01 0.02 0.16 -0.08 -0.09 0.16 -0.05 -0.15 -0.01 19 6 -0.08 0.04 -0.01 0.02 0.08 -0.09 0.13 0.05 -0.13 20 1 -0.10 0.06 -0.02 0.04 0.08 -0.11 0.17 0.05 -0.17 21 1 -0.03 0.00 -0.04 0.10 0.03 -0.12 0.15 0.00 -0.15 22 1 -0.10 0.06 -0.05 -0.03 0.17 -0.13 0.11 0.12 -0.13 23 6 0.01 0.04 -0.01 -0.03 0.01 0.00 -0.05 0.03 -0.02 24 6 -0.01 0.02 0.02 0.00 -0.04 -0.01 -0.02 0.08 -0.06 25 6 0.01 -0.05 -0.02 -0.01 -0.05 -0.02 -0.04 0.14 -0.02 26 6 0.00 -0.02 -0.05 -0.03 -0.02 -0.02 0.00 0.08 0.00 27 6 0.01 0.05 -0.01 -0.02 0.03 0.00 -0.03 0.02 -0.01 28 1 0.02 0.02 0.01 -0.05 0.00 0.00 -0.04 0.02 -0.01 29 1 0.02 -0.09 0.02 0.01 -0.05 0.00 -0.08 0.18 -0.07 30 1 -0.01 0.00 -0.08 -0.06 -0.02 -0.03 0.03 0.08 0.02 31 1 -0.02 0.10 -0.02 -0.05 0.06 0.00 0.00 -0.03 0.01 32 1 -0.02 0.01 0.07 0.02 -0.03 0.02 0.03 0.10 -0.10 33 8 0.00 0.08 -0.01 -0.02 -0.01 -0.01 -0.04 0.05 -0.04 34 8 -0.01 0.03 0.03 0.01 -0.06 -0.01 -0.01 0.03 -0.07 35 8 0.02 -0.07 -0.08 -0.02 -0.08 -0.04 -0.04 0.20 0.06 36 1 0.02 -0.03 -0.11 -0.04 -0.09 -0.05 0.00 0.17 0.10 37 8 0.00 -0.05 -0.07 -0.04 -0.01 -0.02 0.03 0.08 0.03 38 1 -0.01 -0.11 -0.09 -0.04 -0.03 -0.02 0.06 0.17 0.05 39 6 -0.02 0.00 -0.05 -0.01 0.01 -0.01 -0.08 0.01 -0.03 40 8 -0.01 -0.06 -0.04 0.00 0.01 -0.02 -0.02 -0.03 -0.07 41 8 -0.05 0.02 -0.09 0.00 0.01 -0.02 -0.14 0.02 -0.01 42 6 -0.01 0.03 0.02 -0.01 -0.05 -0.03 0.03 0.00 0.00 43 6 -0.05 -0.02 0.07 0.05 0.04 -0.02 0.01 -0.02 0.06 44 6 -0.03 -0.09 0.06 0.04 0.11 -0.01 0.05 -0.04 0.06 45 6 -0.02 0.00 0.03 0.04 -0.07 0.00 0.08 -0.01 0.02 46 6 -0.01 0.02 0.02 0.01 -0.07 -0.02 0.05 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0.00 -0.01 0.03 -0.02 0.05 0.00 0.02 66 6 -0.01 0.04 -0.08 0.04 -0.02 0.01 0.05 0.02 -0.04 67 6 -0.05 0.00 -0.02 0.07 0.01 0.03 0.04 0.00 0.02 68 6 -0.01 -0.04 0.04 0.04 0.04 0.00 0.06 -0.02 0.06 69 6 -0.01 -0.04 0.05 0.02 0.06 -0.01 0.04 -0.01 0.06 70 1 0.07 -0.01 0.00 -0.02 0.02 -0.02 0.10 0.01 0.02 71 1 -0.11 0.00 -0.01 0.09 0.04 0.04 0.00 0.02 0.03 72 1 0.04 -0.04 0.04 0.02 0.03 0.00 0.09 -0.02 0.05 73 1 0.01 -0.07 0.07 0.01 0.08 -0.02 0.05 -0.02 0.08 74 1 -0.05 0.07 -0.13 0.05 -0.04 0.02 0.03 0.04 -0.09 75 8 -0.02 0.03 -0.06 0.01 0.00 -0.01 0.03 0.02 -0.03 76 8 0.08 0.05 -0.09 0.02 -0.06 0.00 0.13 0.01 -0.06 77 1 0.10 0.08 -0.14 0.01 -0.08 -0.01 0.14 0.02 -0.10 78 8 -0.04 0.01 -0.03 0.10 -0.03 0.06 0.07 -0.01 0.02 79 1 0.03 0.02 -0.05 0.08 -0.06 0.05 0.12 -0.03 0.00 80 8 -0.04 -0.08 0.09 0.06 0.07 -0.01 0.04 -0.03 0.08 81 1 -0.04 -0.03 0.09 0.06 0.05 -0.01 0.04 -0.01 0.08 82 6 0.00 -0.02 0.01 -0.03 0.04 -0.03 0.02 -0.01 0.04 83 8 -0.01 0.00 -0.03 -0.04 -0.02 0.02 0.01 0.01 -0.02 84 8 -0.01 -0.04 0.05 -0.03 0.09 -0.07 0.01 -0.03 0.10 85 6 -0.02 0.00 -0.02 -0.07 -0.02 0.02 -0.01 0.00 0.00 86 1 0.01 -0.01 0.00 -0.14 0.01 0.01 0.04 -0.01 0.04 87 1 -0.06 -0.01 0.00 -0.01 0.00 0.00 -0.08 -0.03 0.03 88 1 -0.02 0.02 -0.06 -0.08 -0.08 0.07 -0.02 0.02 -0.06 89 6 -0.03 -0.11 -0.09 0.03 0.02 -0.04 -0.04 -0.05 -0.09 90 1 -0.05 -0.12 -0.12 0.04 0.00 -0.03 -0.04 -0.02 -0.06 91 1 -0.03 -0.16 -0.06 0.03 0.02 -0.04 0.01 -0.08 -0.11 92 1 -0.04 -0.09 -0.11 0.02 0.03 -0.05 -0.09 -0.08 -0.11 93 19 0.03 0.07 -0.13 0.01 0.01 -0.04 -0.05 -0.03 0.05 13 14 15 A A A Frequencies -- 60.4056 62.1384 66.4025 Red. masses -- 6.1567 6.6832 7.4742 Frc consts -- 0.0132 0.0152 0.0194 IR Inten -- 0.5043 0.3628 3.7600 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.01 0.01 -0.04 -0.01 -0.01 0.03 0.02 2 6 -0.04 0.00 -0.02 0.00 -0.03 -0.01 0.02 -0.05 0.05 3 6 -0.02 0.04 0.01 0.01 0.00 -0.01 0.02 -0.05 0.00 4 6 -0.02 -0.05 0.00 0.01 -0.01 -0.01 -0.01 0.12 -0.02 5 6 -0.03 -0.07 0.01 0.01 -0.02 -0.01 -0.02 0.11 -0.01 6 1 -0.02 0.10 -0.04 0.01 0.02 -0.02 0.02 -0.11 0.04 7 1 -0.04 -0.06 0.04 0.02 -0.01 0.00 0.07 0.20 -0.10 8 1 -0.02 -0.07 0.01 0.01 -0.02 -0.01 -0.04 0.16 -0.02 9 1 -0.08 -0.01 -0.06 -0.02 -0.03 -0.02 0.03 -0.05 0.06 10 8 -0.02 -0.06 0.01 0.01 -0.04 -0.01 0.01 -0.03 0.04 11 8 -0.04 0.02 -0.02 -0.01 -0.03 -0.01 0.03 -0.04 0.05 12 8 0.01 0.07 0.10 0.04 0.00 0.01 0.04 -0.09 -0.13 13 1 0.02 0.10 0.15 0.05 0.02 0.01 0.05 -0.12 -0.22 14 8 0.02 -0.09 -0.09 0.01 -0.01 -0.03 -0.18 0.23 0.10 15 1 -0.04 -0.04 0.03 -0.01 -0.01 -0.01 -0.15 0.12 -0.04 16 6 -0.03 -0.04 0.00 0.02 -0.02 -0.01 -0.04 -0.01 0.06 17 8 -0.03 0.01 -0.04 0.02 -0.01 -0.03 -0.07 -0.02 0.07 18 8 -0.03 -0.05 0.04 0.02 -0.02 -0.01 -0.06 -0.03 0.08 19 6 0.01 0.04 -0.13 0.03 0.00 -0.04 0.02 0.04 0.03 20 1 0.02 0.06 -0.16 0.04 0.00 -0.06 0.05 0.01 0.05 21 1 0.05 -0.01 -0.15 0.03 -0.02 -0.05 0.08 0.05 0.02 22 1 -0.02 0.10 -0.14 0.03 0.01 -0.04 -0.02 0.12 0.00 23 6 -0.01 0.02 0.00 0.01 0.00 0.00 -0.02 0.03 -0.03 24 6 -0.03 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0.01 0.01 0.00 43 6 0.02 0.00 -0.03 0.00 -0.05 -0.04 0.00 0.01 0.01 44 6 -0.03 -0.04 -0.04 -0.03 0.09 -0.03 0.00 -0.02 0.01 45 6 -0.05 0.00 0.00 -0.04 0.02 0.00 0.00 0.01 0.01 46 6 -0.02 0.03 0.03 -0.02 0.03 0.02 0.00 0.02 0.01 47 1 -0.02 0.03 0.01 0.13 -0.04 0.04 0.02 0.01 -0.01 48 1 -0.08 -0.08 -0.04 0.05 0.18 -0.11 -0.03 -0.04 0.02 49 1 -0.05 0.01 0.01 -0.08 -0.01 -0.04 0.01 0.03 0.02 50 1 -0.03 0.04 0.05 -0.03 0.04 0.04 0.00 0.02 0.01 51 1 0.00 0.01 0.00 0.04 -0.09 -0.11 0.01 0.01 0.03 52 8 0.05 0.03 -0.02 -0.04 -0.13 0.05 0.01 0.01 0.01 53 8 0.04 -0.02 -0.06 0.00 -0.07 -0.04 0.01 0.01 0.01 54 8 0.02 -0.08 -0.09 -0.16 0.18 0.07 0.04 -0.04 -0.01 55 1 0.04 -0.10 -0.11 -0.15 0.20 0.05 0.04 -0.05 -0.01 56 8 -0.11 0.02 -0.02 -0.01 -0.02 0.07 -0.02 0.03 -0.02 57 1 -0.11 0.02 -0.01 -0.05 0.02 0.08 -0.02 0.02 -0.03 58 6 0.03 0.00 0.07 0.04 0.12 -0.01 0.02 0.04 0.00 59 8 0.09 0.02 0.08 0.02 0.26 0.03 0.01 0.04 0.00 60 8 0.00 -0.02 0.09 0.08 0.11 -0.07 0.04 0.07 0.01 61 6 0.12 0.01 0.05 -0.06 0.24 0.09 0.00 0.02 -0.01 62 1 0.13 0.01 0.02 -0.02 0.18 0.06 0.00 0.01 0.00 63 1 0.15 0.01 0.08 -0.08 0.35 0.10 -0.01 0.02 -0.01 64 1 0.09 0.01 0.04 -0.14 0.20 0.15 -0.01 0.02 -0.02 65 6 0.01 -0.01 0.02 0.00 -0.04 0.00 0.01 0.01 0.01 66 6 0.03 -0.07 0.13 -0.03 -0.01 -0.01 0.03 -0.01 0.03 67 6 0.08 -0.01 -0.01 -0.05 -0.03 -0.05 0.04 0.01 0.01 68 6 0.04 0.05 -0.07 -0.04 -0.05 -0.04 0.03 0.03 0.00 69 6 0.03 0.03 -0.04 -0.01 -0.06 -0.03 0.02 0.02 0.01 70 1 -0.08 -0.02 0.02 -0.01 -0.03 0.01 0.00 0.00 0.01 71 1 0.17 -0.06 -0.04 -0.05 -0.06 -0.06 0.06 0.00 0.01 72 1 -0.03 0.08 -0.06 -0.03 -0.04 -0.04 0.02 0.03 0.00 73 1 0.02 0.05 -0.03 -0.01 -0.07 -0.05 0.02 0.03 0.02 74 1 0.10 -0.12 0.21 -0.03 0.00 0.00 0.04 -0.03 0.04 75 8 0.06 -0.06 0.11 0.00 -0.03 0.01 0.02 0.00 0.02 76 8 -0.12 -0.05 0.15 -0.04 0.02 0.00 0.00 -0.01 0.03 77 1 -0.15 -0.08 0.25 -0.03 0.03 0.03 0.00 -0.02 0.04 78 8 0.06 0.02 -0.03 -0.08 0.00 -0.07 0.05 0.00 0.01 79 1 -0.05 0.05 0.02 -0.08 0.03 -0.05 0.03 0.00 0.02 80 8 0.08 0.10 -0.14 -0.05 -0.06 -0.04 0.04 0.04 -0.01 81 1 0.09 0.05 -0.15 -0.08 -0.10 -0.04 0.05 0.03 -0.01 82 6 0.04 0.01 -0.01 0.03 -0.07 0.02 0.00 0.02 0.00 83 8 0.05 0.01 0.02 0.05 0.00 -0.03 0.00 0.01 0.01 84 8 0.05 0.02 -0.06 0.04 -0.14 0.08 0.00 0.03 -0.01 85 6 0.09 0.04 -0.01 0.08 -0.02 -0.01 0.00 0.02 0.00 86 1 0.06 0.03 -0.06 0.18 -0.07 0.05 -0.02 0.02 -0.02 87 1 0.14 0.07 -0.03 -0.02 -0.08 0.03 0.01 0.04 -0.01 88 1 0.09 0.04 0.03 0.09 0.06 -0.08 0.00 0.01 0.01 89 6 -0.05 -0.07 -0.04 -0.01 -0.03 0.00 -0.04 -0.12 -0.12 90 1 -0.06 -0.06 -0.05 -0.02 -0.01 0.00 -0.06 -0.06 -0.08 91 1 -0.03 -0.10 -0.02 0.00 -0.03 -0.01 0.05 -0.17 -0.15 92 1 -0.06 -0.08 -0.05 -0.02 -0.04 0.00 -0.13 -0.17 -0.16 93 19 0.01 0.01 -0.01 0.06 -0.01 0.04 0.04 -0.05 0.10 16 17 18 A A A Frequencies -- 76.2387 78.5621 81.9799 Red. masses -- 7.6345 5.3394 7.2460 Frc consts -- 0.0261 0.0194 0.0287 IR Inten -- 4.7817 1.2603 9.7882 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 -0.01 -0.02 0.00 0.00 0.04 -0.01 2 6 -0.02 0.02 -0.04 -0.01 -0.01 0.00 0.06 -0.01 0.02 3 6 0.01 0.07 -0.02 -0.01 0.01 0.00 0.02 -0.10 -0.02 4 6 0.01 0.00 -0.02 -0.01 0.01 0.00 0.01 -0.03 -0.02 5 6 0.01 -0.02 -0.02 -0.01 -0.01 0.00 0.00 0.02 -0.02 6 1 0.00 0.14 -0.06 -0.01 0.03 0.00 0.04 -0.18 0.02 7 1 -0.01 -0.03 0.02 0.00 0.02 0.01 0.00 -0.05 -0.06 8 1 0.02 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 9 1 -0.06 0.02 -0.06 -0.03 -0.01 -0.01 0.13 -0.01 0.06 10 8 0.00 -0.03 -0.03 -0.01 -0.03 0.01 0.01 0.07 -0.01 11 8 -0.02 0.01 -0.04 -0.01 -0.01 0.00 0.05 -0.01 0.02 12 8 0.06 0.10 0.08 0.01 0.02 0.02 -0.05 -0.12 -0.12 13 1 0.08 0.14 0.08 0.01 0.03 0.04 -0.07 -0.18 -0.18 14 8 0.07 -0.05 -0.10 -0.02 0.01 -0.02 0.02 -0.02 0.07 15 1 0.00 0.01 0.02 -0.04 0.01 0.01 0.10 -0.05 -0.04 16 6 0.04 0.04 -0.06 -0.01 0.00 0.00 -0.03 -0.02 0.03 17 8 0.06 0.06 -0.07 -0.02 0.00 0.00 -0.04 -0.05 0.05 18 8 0.07 0.09 -0.10 0.00 0.01 0.01 -0.06 -0.07 0.05 19 6 -0.05 -0.04 0.01 -0.01 0.01 -0.02 0.04 0.02 0.01 20 1 -0.09 0.01 -0.02 0.00 0.01 -0.03 0.06 -0.03 0.05 21 1 -0.16 -0.04 0.03 0.00 -0.01 -0.03 0.13 0.04 0.00 22 1 0.01 -0.14 0.07 -0.01 0.02 -0.02 -0.01 0.08 -0.06 23 6 0.02 0.01 0.00 -0.01 -0.01 0.01 0.05 0.05 0.01 24 6 -0.01 0.03 0.04 -0.01 -0.02 0.00 -0.01 0.08 0.06 25 6 -0.02 0.01 0.02 0.01 -0.03 0.00 -0.03 0.06 0.05 26 6 -0.02 0.02 0.00 -0.01 -0.01 0.01 0.05 0.00 -0.02 27 6 0.00 0.01 -0.02 -0.01 -0.01 0.01 0.05 0.00 -0.01 28 1 0.06 0.00 0.02 -0.02 -0.01 0.00 0.10 0.05 0.00 29 1 -0.01 -0.01 0.03 0.03 -0.04 0.02 -0.12 0.05 0.01 30 1 -0.02 0.01 0.01 -0.03 -0.02 0.01 0.12 0.05 -0.04 31 1 0.01 0.00 -0.03 -0.01 -0.01 0.01 0.05 0.01 -0.03 32 1 -0.02 0.03 0.05 -0.02 -0.03 0.01 -0.01 0.08 0.06 33 8 0.01 0.06 0.02 -0.01 -0.02 0.00 0.03 0.10 0.04 34 8 -0.01 0.04 0.06 -0.01 0.00 -0.01 -0.01 0.07 0.09 35 8 -0.02 -0.01 -0.01 0.01 -0.05 -0.04 -0.03 0.13 0.13 36 1 -0.04 -0.03 -0.02 -0.02 -0.06 -0.06 0.04 0.13 0.17 37 8 -0.04 0.03 -0.01 -0.02 0.01 0.01 0.05 -0.10 -0.07 38 1 -0.05 0.01 -0.01 -0.02 -0.01 0.01 0.06 -0.06 -0.05 39 6 -0.03 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-0.07 -0.07 -0.05 0.21 58 6 0.05 0.03 0.02 0.00 0.01 0.00 0.02 -0.01 0.01 59 8 0.02 -0.12 -0.03 0.03 0.02 0.01 0.03 -0.09 -0.01 60 8 0.08 0.14 0.09 -0.02 0.00 0.01 -0.01 -0.01 0.05 61 6 0.02 -0.19 -0.10 0.04 0.02 -0.01 0.05 -0.13 -0.06 62 1 0.00 -0.19 -0.04 0.05 0.02 -0.02 0.04 -0.12 -0.03 63 1 0.01 -0.28 -0.13 0.06 0.02 0.00 0.05 -0.19 -0.07 64 1 0.06 -0.14 -0.18 0.04 0.02 -0.02 0.07 -0.09 -0.12 65 6 -0.01 0.01 -0.01 0.02 0.06 -0.04 0.00 -0.01 -0.02 66 6 -0.04 0.04 -0.03 0.02 0.02 -0.01 -0.02 0.00 -0.01 67 6 -0.06 0.01 0.02 0.02 0.02 0.11 -0.03 -0.02 -0.01 68 6 -0.04 -0.02 0.02 -0.01 0.02 -0.02 -0.02 -0.03 -0.02 69 6 -0.02 0.00 -0.01 0.01 0.04 -0.06 0.00 -0.02 -0.04 70 1 0.01 0.02 -0.01 0.05 0.11 -0.02 -0.01 0.00 -0.01 71 1 -0.09 0.04 0.04 0.06 0.16 0.18 -0.03 -0.01 -0.01 72 1 -0.02 -0.05 0.01 -0.08 -0.01 -0.03 -0.02 -0.05 -0.03 73 1 -0.02 -0.01 -0.04 0.01 0.02 -0.07 0.00 -0.03 -0.07 74 1 -0.06 0.07 -0.05 0.01 0.06 -0.01 -0.02 0.01 0.00 75 8 -0.03 0.03 -0.03 0.00 0.09 -0.08 0.00 -0.01 -0.01 76 8 0.02 0.03 -0.04 0.07 -0.08 -0.06 -0.02 0.00 0.00 77 1 0.03 0.04 -0.07 0.08 -0.08 -0.13 -0.02 0.00 0.00 78 8 -0.06 -0.01 0.04 0.01 -0.13 0.27 -0.05 -0.01 0.00 79 1 -0.03 -0.03 0.02 0.06 -0.27 0.18 -0.06 -0.01 0.00 80 8 -0.06 -0.04 0.06 0.02 0.05 -0.06 -0.03 -0.05 -0.01 81 1 -0.05 0.01 0.07 0.03 0.03 -0.07 -0.03 -0.01 0.00 82 6 -0.03 0.01 0.00 0.02 -0.01 0.05 0.01 -0.04 0.01 83 8 -0.04 -0.01 -0.01 0.03 0.07 -0.04 0.02 0.00 -0.03 84 8 -0.04 0.02 0.01 0.02 -0.14 0.22 0.01 -0.08 0.06 85 6 -0.07 -0.02 0.01 0.03 -0.05 0.11 0.03 -0.04 0.02 86 1 -0.08 -0.01 0.04 0.28 -0.10 0.35 0.13 -0.07 0.11 87 1 -0.08 -0.03 0.01 -0.24 -0.26 0.19 -0.08 -0.12 0.05 88 1 -0.08 -0.04 0.00 0.04 0.10 -0.08 0.03 0.03 -0.06 89 6 -0.08 -0.16 -0.04 0.02 0.02 0.01 -0.02 -0.05 -0.01 90 1 -0.13 -0.12 -0.08 0.03 0.01 0.02 -0.05 0.01 0.02 91 1 -0.07 -0.22 -0.01 0.01 0.03 0.00 0.04 -0.09 -0.03 92 1 -0.10 -0.18 -0.05 0.02 0.03 0.01 -0.08 -0.10 -0.02 93 19 0.12 -0.07 0.16 -0.01 0.00 -0.01 -0.05 0.17 -0.07 19 20 21 A A A Frequencies -- 91.6595 94.3453 97.6575 Red. masses -- 7.1968 7.8317 7.2961 Frc consts -- 0.0356 0.0411 0.0410 IR Inten -- 3.2997 5.7168 0.5123 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 -0.02 0.02 -0.09 0.04 0.04 0.01 0.00 2 6 0.05 0.09 0.00 -0.02 -0.07 0.02 0.04 -0.04 0.01 3 6 0.00 -0.01 -0.02 0.01 0.00 0.05 0.06 -0.01 0.00 4 6 0.02 -0.02 -0.01 0.00 0.04 0.05 0.05 0.01 -0.01 5 6 0.00 0.10 -0.03 0.02 -0.04 0.05 0.03 0.04 -0.01 6 1 0.03 -0.09 0.01 -0.02 0.04 0.05 0.06 0.00 -0.01 7 1 -0.08 -0.12 -0.03 0.08 0.12 0.05 0.03 0.00 -0.03 8 1 0.00 0.07 -0.02 0.04 0.01 0.05 0.03 0.08 -0.02 9 1 0.12 0.10 0.03 -0.05 -0.08 -0.03 0.03 -0.03 0.02 10 8 0.01 0.18 -0.03 0.02 -0.14 0.05 0.05 -0.04 0.02 11 8 0.06 0.09 0.00 -0.04 -0.03 0.00 0.03 -0.05 0.01 12 8 -0.10 -0.01 -0.08 0.08 -0.01 0.08 0.10 -0.02 0.00 13 1 -0.13 -0.08 -0.13 0.09 0.05 0.13 0.11 0.00 -0.01 14 8 0.20 -0.12 0.04 -0.14 0.12 0.06 0.08 -0.01 0.00 15 1 0.25 0.01 0.12 -0.17 0.03 0.00 0.05 0.04 0.08 16 6 -0.05 -0.01 0.04 0.02 0.01 0.03 0.02 0.02 0.02 17 8 -0.11 -0.13 0.13 -0.11 -0.04 0.05 0.01 0.02 0.02 18 8 -0.10 -0.08 0.05 0.09 0.12 0.04 0.03 0.03 0.03 19 6 0.14 0.07 0.05 -0.02 0.04 -0.07 -0.03 -0.02 0.06 20 1 0.23 -0.05 0.13 0.02 0.04 -0.11 -0.04 0.00 0.05 21 1 0.35 0.14 0.03 0.05 -0.02 -0.10 -0.07 -0.01 0.07 22 1 0.02 0.26 -0.08 -0.06 0.15 -0.08 0.00 -0.05 0.09 23 6 0.01 0.02 -0.02 -0.01 0.02 -0.03 -0.03 -0.04 -0.03 24 6 0.00 0.01 0.00 -0.01 0.03 -0.03 -0.05 0.01 -0.04 25 6 -0.03 0.02 0.00 -0.05 0.07 -0.02 -0.11 0.07 0.00 26 6 -0.04 0.04 -0.02 0.02 0.00 -0.05 0.01 -0.05 -0.05 27 6 -0.01 0.07 -0.02 -0.01 -0.01 -0.04 -0.02 -0.05 -0.03 28 1 0.00 0.00 0.01 -0.01 0.03 -0.04 -0.03 -0.03 -0.05 29 1 -0.04 0.03 -0.01 -0.13 0.10 -0.07 -0.25 0.13 -0.10 30 1 -0.05 0.03 -0.01 0.08 0.05 -0.07 0.10 0.01 -0.06 31 1 -0.04 0.11 -0.02 0.01 -0.02 -0.04 -0.03 -0.04 -0.02 32 1 0.01 0.01 -0.02 0.02 0.05 -0.06 -0.03 0.02 -0.10 33 8 0.01 0.00 0.00 -0.01 0.02 -0.03 -0.03 -0.04 -0.02 34 8 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.05 -0.01 -0.02 35 8 -0.06 0.01 0.02 -0.06 0.15 0.11 -0.13 0.21 0.22 36 1 -0.05 -0.01 0.03 0.01 0.14 0.17 0.01 0.20 0.33 37 8 -0.06 0.05 -0.03 0.04 -0.08 -0.08 0.03 -0.15 -0.08 38 1 -0.08 0.03 -0.02 0.06 -0.03 -0.07 0.05 -0.07 -0.06 39 6 0.04 0.01 -0.06 0.01 0.03 -0.04 -0.02 -0.02 -0.02 40 8 -0.03 0.00 0.01 -0.04 0.07 -0.01 -0.03 0.03 -0.02 41 8 0.11 0.00 -0.13 0.08 0.02 -0.07 0.02 -0.03 -0.01 42 6 0.00 0.01 0.00 0.02 0.00 -0.01 -0.03 -0.03 0.03 43 6 0.00 0.00 -0.01 0.03 0.02 -0.02 -0.04 -0.05 0.01 44 6 -0.01 0.00 -0.01 0.03 0.00 -0.02 -0.05 -0.03 0.01 45 6 -0.01 0.00 0.00 0.03 -0.03 -0.01 -0.05 0.02 0.00 46 6 0.00 0.00 0.01 0.03 -0.01 -0.01 -0.05 0.00 0.01 47 1 0.00 0.00 -0.01 -0.02 0.01 -0.02 0.03 -0.04 0.05 48 1 -0.01 -0.01 -0.01 0.04 0.00 -0.01 -0.07 -0.04 0.00 49 1 -0.02 0.00 0.00 0.02 -0.06 -0.04 -0.03 0.05 0.04 50 1 -0.01 0.00 0.01 0.04 0.00 -0.02 -0.04 0.02 0.01 51 1 0.00 0.01 0.00 0.00 0.03 -0.02 0.02 -0.07 0.02 52 8 0.01 0.01 -0.01 0.06 0.04 -0.04 -0.08 -0.11 0.05 53 8 0.00 0.00 -0.01 0.02 0.00 0.00 -0.03 0.01 -0.01 54 8 0.00 -0.01 -0.02 0.02 0.00 -0.05 -0.03 -0.04 0.03 55 1 0.00 -0.01 -0.03 0.02 0.02 -0.05 -0.03 -0.07 0.04 56 8 -0.02 0.00 0.00 0.03 -0.07 0.05 -0.08 0.06 -0.07 57 1 -0.01 0.00 0.00 0.02 -0.04 0.07 -0.09 0.03 -0.10 58 6 0.01 0.02 0.01 0.04 -0.04 0.04 -0.03 0.01 0.00 59 8 0.03 0.04 0.02 0.16 0.06 0.09 -0.15 -0.11 -0.06 60 8 0.00 0.01 0.01 -0.03 -0.11 0.06 0.06 0.13 0.00 61 6 0.01 0.02 0.01 0.15 0.02 0.06 -0.15 -0.07 -0.02 62 1 0.02 0.01 0.02 0.18 -0.01 0.04 -0.15 -0.06 -0.05 63 1 0.01 0.02 0.01 0.17 0.03 0.07 -0.15 -0.03 -0.02 64 1 0.00 0.03 0.00 0.10 0.02 0.04 -0.16 -0.10 0.01 65 6 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.03 0.00 66 6 -0.01 0.00 0.00 -0.05 0.05 -0.03 0.03 -0.01 0.02 67 6 -0.01 0.00 0.00 -0.08 0.01 0.01 0.06 0.02 0.02 68 6 -0.01 0.00 -0.01 -0.05 -0.03 0.02 0.03 0.06 -0.02 69 6 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.01 0.04 0.00 70 1 0.00 0.01 -0.01 0.01 0.00 -0.01 0.00 0.03 0.00 71 1 0.00 0.01 0.01 -0.11 0.04 0.03 0.10 0.04 0.03 72 1 -0.01 0.00 -0.01 -0.04 -0.04 0.01 -0.01 0.07 -0.01 73 1 0.00 0.00 -0.01 -0.03 -0.03 -0.04 0.01 0.05 0.04 74 1 -0.01 0.01 0.00 -0.07 0.08 -0.06 0.05 -0.03 0.04 75 8 0.00 0.01 -0.01 -0.04 0.04 -0.03 0.01 0.02 -0.01 76 8 -0.01 0.00 -0.01 0.01 0.05 -0.04 0.00 -0.05 0.01 77 1 0.00 0.00 -0.01 0.02 0.07 -0.07 -0.01 -0.06 0.01 78 8 -0.01 -0.01 0.02 -0.10 0.00 0.04 0.08 -0.02 0.05 79 1 -0.01 -0.02 0.01 -0.06 -0.01 0.01 0.06 -0.05 0.04 80 8 -0.01 0.00 -0.01 -0.07 -0.05 0.04 0.05 0.09 -0.07 81 1 0.00 0.00 -0.01 -0.06 -0.01 0.04 0.03 0.00 -0.08 82 6 0.00 0.00 0.00 -0.03 0.01 -0.01 0.00 0.03 0.00 83 8 0.00 0.00 0.00 -0.04 -0.02 0.00 0.00 0.02 0.01 84 8 0.00 0.00 0.00 -0.03 0.04 -0.03 0.00 0.03 -0.01 85 6 0.00 -0.01 0.01 -0.07 -0.01 -0.01 0.01 0.02 0.02 86 1 0.01 -0.01 0.02 -0.15 0.03 -0.05 -0.02 0.03 0.00 87 1 -0.02 -0.02 0.01 0.00 0.03 -0.03 0.05 0.03 0.00 88 1 0.00 0.00 0.00 -0.08 -0.07 0.04 0.01 0.00 0.05 89 6 -0.02 -0.02 -0.02 0.03 0.10 -0.02 0.02 0.06 -0.01 90 1 -0.02 -0.15 -0.18 0.07 -0.01 -0.08 0.05 0.02 -0.01 91 1 -0.17 -0.02 0.11 -0.06 0.13 0.02 -0.01 0.10 -0.01 92 1 0.13 0.11 -0.01 0.13 0.19 -0.02 0.06 0.09 -0.01 93 19 0.01 -0.21 0.06 0.04 -0.14 -0.09 0.11 -0.01 -0.01 22 23 24 A A A Frequencies -- 99.7031 104.8322 117.9987 Red. masses -- 6.1941 5.8728 1.7579 Frc consts -- 0.0363 0.0380 0.0144 IR Inten -- 5.2638 0.3756 9.0258 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.05 -0.04 0.03 0.04 0.00 0.02 0.00 2 6 -0.02 -0.01 0.03 0.04 0.03 0.03 0.00 -0.01 0.00 3 6 -0.04 -0.03 0.04 0.03 -0.01 -0.02 0.02 0.03 -0.02 4 6 -0.04 -0.01 0.05 -0.01 -0.01 -0.04 0.01 0.03 -0.03 5 6 -0.03 -0.04 0.05 -0.04 0.00 -0.01 -0.01 0.07 -0.02 6 1 -0.04 -0.04 0.05 0.06 -0.05 -0.02 0.01 0.05 -0.03 7 1 0.00 0.03 0.04 -0.01 -0.02 -0.06 -0.01 0.01 -0.04 8 1 -0.04 -0.05 0.05 -0.09 -0.04 -0.02 -0.02 0.12 -0.03 9 1 0.00 -0.02 0.00 0.07 0.03 0.03 -0.04 -0.01 -0.01 10 8 -0.04 -0.02 0.04 -0.01 0.07 0.04 0.01 -0.04 0.01 11 8 -0.01 0.04 0.02 0.08 0.04 0.05 0.01 -0.01 0.00 12 8 -0.04 -0.03 0.03 0.00 -0.02 -0.05 0.04 0.03 0.00 13 1 -0.04 -0.03 0.05 -0.01 -0.05 -0.09 0.05 0.05 0.02 14 8 -0.12 0.05 0.07 -0.01 -0.01 -0.05 0.07 0.00 -0.04 15 1 -0.07 -0.05 -0.08 0.02 -0.04 -0.11 -0.02 0.10 0.14 16 6 0.00 0.01 0.02 -0.01 -0.02 0.03 0.00 0.01 0.00 17 8 0.13 0.14 -0.07 0.24 0.20 -0.10 0.02 0.02 0.00 18 8 -0.03 -0.05 0.03 -0.13 -0.20 0.08 -0.02 -0.02 0.01 19 6 -0.09 -0.04 0.05 -0.10 -0.07 0.10 0.00 0.00 0.05 20 1 -0.18 0.04 0.01 -0.25 0.02 0.11 0.01 0.01 0.02 21 1 -0.27 -0.06 0.08 -0.33 -0.04 0.15 -0.07 -0.01 0.06 22 1 0.02 -0.23 0.15 0.04 -0.39 0.20 0.03 -0.03 0.10 23 6 0.03 0.06 0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.01 24 6 0.00 0.04 0.05 0.01 -0.01 -0.01 0.00 0.00 -0.01 25 6 0.01 0.01 0.02 -0.01 0.01 0.00 -0.01 0.00 -0.01 26 6 0.00 0.03 -0.01 0.01 -0.01 -0.02 0.01 -0.01 -0.01 27 6 0.01 0.05 0.00 0.01 0.03 0.01 0.00 -0.01 0.00 28 1 0.04 0.05 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 29 1 0.02 -0.02 0.05 -0.04 0.02 -0.03 -0.02 0.01 -0.02 30 1 0.00 0.04 -0.03 0.01 0.00 -0.03 0.02 -0.01 -0.01 31 1 0.01 0.05 -0.02 -0.03 0.06 0.02 0.00 -0.01 0.00 32 1 -0.01 0.03 0.07 0.03 0.00 -0.01 0.00 0.00 -0.01 33 8 0.02 0.07 0.03 -0.01 0.00 -0.01 0.00 -0.01 -0.01 34 8 0.00 0.07 0.06 0.01 -0.04 -0.02 0.00 0.00 -0.01 35 8 0.01 -0.03 -0.03 -0.02 0.03 0.05 0.00 0.02 0.02 36 1 -0.02 -0.02 -0.05 0.01 0.03 0.08 0.00 0.01 0.03 37 8 -0.01 0.01 -0.03 0.01 -0.03 -0.03 0.01 -0.02 -0.01 38 1 -0.02 -0.01 -0.03 0.01 0.01 -0.01 0.01 -0.01 -0.01 39 6 0.05 0.04 -0.03 -0.01 0.01 -0.01 -0.01 0.00 0.01 40 8 -0.02 0.03 0.04 -0.01 0.00 -0.01 0.01 0.01 -0.02 41 8 0.12 0.03 -0.11 0.00 0.01 -0.02 -0.03 0.00 0.04 42 6 0.00 0.07 0.00 0.01 -0.04 0.01 -0.02 0.01 -0.01 43 6 -0.01 0.05 0.01 0.02 -0.03 -0.03 -0.01 0.03 0.01 44 6 -0.01 0.04 0.01 0.01 -0.03 -0.03 0.00 0.01 0.01 45 6 -0.01 0.03 0.02 0.01 -0.02 -0.01 0.00 0.00 0.00 46 6 0.00 0.05 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 47 1 -0.01 0.07 -0.01 0.02 -0.04 0.01 -0.04 0.01 -0.02 48 1 -0.01 0.03 0.02 0.01 -0.03 -0.03 0.00 0.00 0.03 49 1 -0.02 0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 50 1 -0.01 0.03 0.02 0.01 -0.02 0.00 0.00 -0.01 -0.01 51 1 -0.05 0.07 0.02 0.04 -0.04 -0.03 -0.02 0.04 0.02 52 8 0.02 0.09 0.00 0.01 -0.06 0.00 0.00 0.05 -0.01 53 8 0.00 0.00 0.00 0.02 -0.01 -0.02 -0.01 0.02 0.01 54 8 -0.02 0.03 0.00 0.02 -0.03 -0.03 0.01 0.00 -0.01 55 1 -0.01 0.04 -0.01 0.02 -0.03 -0.03 0.01 0.00 -0.01 56 8 -0.03 0.01 0.05 0.00 -0.02 -0.02 0.01 -0.01 0.01 57 1 -0.01 0.02 0.07 0.00 -0.02 -0.03 0.02 -0.01 0.02 58 6 -0.03 0.04 -0.03 0.03 -0.03 0.03 -0.02 -0.01 0.00 59 8 -0.10 -0.07 -0.08 0.10 0.08 0.08 0.01 0.01 0.01 60 8 0.00 0.07 -0.03 0.00 -0.07 0.02 -0.04 -0.04 0.00 61 6 -0.07 -0.05 -0.08 0.06 0.05 0.08 0.01 0.02 0.00 62 1 -0.10 -0.01 -0.05 0.08 0.01 0.08 0.01 0.02 0.00 63 1 -0.08 -0.10 -0.09 0.06 0.08 0.08 0.02 0.01 0.01 64 1 -0.01 -0.03 -0.09 0.02 0.04 0.08 0.02 0.02 0.00 65 6 0.01 -0.03 0.00 0.00 0.02 -0.01 0.00 0.00 -0.01 66 6 0.02 -0.05 0.02 -0.02 0.04 -0.02 0.00 -0.01 0.01 67 6 0.03 -0.03 -0.03 -0.03 0.03 0.03 0.00 -0.01 -0.01 68 6 0.03 -0.02 0.00 -0.03 0.01 -0.01 0.01 -0.01 0.01 69 6 0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 70 1 -0.02 -0.02 0.00 0.02 0.02 -0.01 -0.01 -0.01 -0.02 71 1 0.04 -0.08 -0.06 -0.03 0.07 0.05 0.00 -0.03 -0.02 72 1 0.05 -0.02 -0.01 -0.06 0.01 -0.01 0.02 -0.02 0.01 73 1 0.01 -0.01 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 74 1 0.04 -0.07 0.04 -0.03 0.06 -0.03 0.01 -0.02 0.02 75 8 0.03 -0.05 0.03 -0.02 0.04 -0.02 0.00 -0.01 0.00 76 8 -0.03 -0.03 0.03 0.01 0.02 -0.03 -0.03 -0.01 0.01 77 1 -0.03 -0.04 0.07 0.02 0.03 -0.05 -0.03 -0.02 0.02 78 8 0.04 0.02 -0.09 -0.05 -0.02 0.08 0.01 0.02 -0.04 79 1 0.00 0.06 -0.05 -0.02 -0.06 0.05 -0.02 0.04 -0.02 80 8 0.03 -0.02 0.02 -0.04 0.01 -0.04 0.00 -0.01 0.04 81 1 0.04 0.02 0.03 -0.04 -0.03 -0.05 0.01 0.03 0.04 82 6 0.03 -0.04 0.01 -0.02 0.03 -0.01 0.00 0.00 -0.02 83 8 0.05 0.01 -0.02 -0.04 -0.01 0.00 0.01 0.01 -0.01 84 8 0.04 -0.09 0.04 -0.03 0.06 -0.02 0.01 -0.01 -0.02 85 6 0.09 -0.02 0.02 -0.08 0.00 -0.01 0.02 -0.03 0.03 86 1 0.26 -0.09 0.11 -0.21 0.07 -0.07 0.30 -0.14 0.19 87 1 -0.07 -0.11 0.07 0.04 0.06 -0.06 -0.27 -0.15 0.14 88 1 0.11 0.12 -0.10 -0.10 -0.11 0.08 0.04 0.18 -0.21 89 6 0.03 0.02 -0.02 0.00 -0.01 -0.02 -0.02 0.03 0.03 90 1 0.06 -0.17 -0.19 0.00 -0.05 -0.06 -0.04 0.31 0.34 91 1 -0.14 0.01 0.12 -0.04 -0.02 0.01 0.29 0.03 -0.22 92 1 0.21 0.19 -0.03 0.03 0.03 -0.03 -0.33 -0.23 0.00 93 19 0.00 -0.15 -0.10 0.02 0.00 0.02 -0.02 -0.05 0.00 25 26 27 A A A Frequencies -- 120.0492 121.0036 123.1581 Red. masses -- 2.4338 2.1603 2.2241 Frc consts -- 0.0207 0.0186 0.0199 IR Inten -- 2.2049 0.6534 12.5834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.01 0.02 -0.01 0.01 0.01 -0.01 0.01 2 6 -0.05 -0.03 0.01 0.03 0.02 -0.01 0.01 0.03 0.01 3 6 -0.04 -0.02 0.00 0.03 0.02 0.00 -0.01 -0.03 0.02 4 6 -0.03 0.00 0.01 0.02 0.01 -0.01 -0.01 -0.04 0.03 5 6 -0.04 0.07 -0.01 0.02 -0.03 0.00 0.01 -0.09 0.03 6 1 -0.05 -0.02 0.01 0.03 0.03 -0.01 -0.01 -0.05 0.03 7 1 -0.08 -0.05 -0.01 0.05 0.04 0.00 0.02 -0.01 0.05 8 1 -0.04 0.14 -0.02 0.02 -0.06 0.01 0.02 -0.16 0.05 9 1 -0.06 -0.03 0.00 0.03 0.02 -0.01 0.07 0.02 0.02 10 8 -0.04 -0.04 0.01 0.03 0.02 0.00 0.00 0.07 -0.02 11 8 -0.05 -0.03 0.01 0.03 0.03 -0.01 0.00 0.03 0.00 12 8 -0.02 -0.03 -0.01 0.01 0.03 0.01 -0.05 -0.02 0.01 13 1 -0.01 -0.01 0.00 0.01 0.03 0.02 -0.06 -0.05 0.00 14 8 0.06 -0.06 0.05 -0.03 0.04 -0.04 -0.08 0.01 0.05 15 1 0.04 0.06 0.19 -0.03 -0.01 -0.09 0.03 -0.13 -0.21 16 6 -0.03 0.01 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 18 8 -0.04 -0.02 -0.03 0.03 0.01 0.02 0.02 0.01 0.00 19 6 0.01 0.01 0.05 -0.01 0.00 -0.02 -0.01 0.00 -0.05 20 1 0.07 0.02 -0.02 -0.04 -0.01 0.01 -0.05 -0.02 0.02 21 1 -0.07 -0.02 0.06 0.03 0.01 -0.02 0.09 0.03 -0.06 22 1 0.06 0.02 0.14 -0.03 -0.02 -0.07 -0.05 0.00 -0.14 23 6 -0.03 0.00 0.01 0.04 0.02 0.00 0.01 0.01 0.00 24 6 -0.01 0.01 0.00 0.02 0.01 0.02 0.01 -0.01 0.01 25 6 0.01 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.01 26 6 0.00 0.00 0.02 0.01 0.01 -0.01 -0.02 0.01 0.00 27 6 -0.02 -0.02 0.02 0.03 0.03 -0.01 -0.01 0.03 0.00 28 1 -0.02 0.00 0.01 0.04 0.02 0.00 0.01 0.00 0.01 29 1 0.03 -0.02 0.02 0.00 0.01 0.01 -0.01 0.00 0.01 30 1 -0.01 -0.01 0.02 0.02 0.02 -0.01 -0.03 0.01 0.00 31 1 0.00 -0.04 0.02 0.02 0.03 -0.02 -0.01 0.04 -0.01 32 1 -0.02 0.01 0.01 0.01 0.01 0.02 0.02 -0.01 0.02 33 8 -0.02 0.01 0.00 0.03 0.02 0.01 0.01 -0.01 0.01 34 8 -0.01 0.02 -0.01 0.01 0.02 0.03 0.02 -0.02 0.01 35 8 0.03 -0.02 -0.05 0.00 0.01 0.02 -0.04 -0.02 0.03 36 1 0.00 -0.01 -0.08 0.01 0.01 0.03 -0.03 -0.03 0.04 37 8 0.01 0.01 0.03 0.00 0.01 -0.02 -0.04 0.02 -0.01 38 1 0.02 0.02 0.03 -0.01 0.00 -0.02 -0.05 0.00 -0.01 39 6 -0.03 0.00 0.02 0.03 0.01 -0.01 0.02 0.00 -0.01 40 8 -0.02 0.03 0.00 0.03 -0.01 0.00 0.02 -0.01 0.00 41 8 -0.02 0.00 0.03 0.01 0.02 -0.01 0.02 0.00 -0.02 42 6 0.02 0.01 0.00 -0.01 0.01 0.00 0.02 -0.02 0.01 43 6 0.01 0.00 -0.01 -0.02 -0.01 0.00 0.02 -0.02 -0.01 44 6 0.00 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 45 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 46 6 0.00 0.02 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 47 1 0.03 0.00 -0.01 -0.01 0.02 0.02 0.04 -0.03 0.01 48 1 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 49 1 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.04 0.02 50 1 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 0.02 51 1 0.01 0.00 -0.01 -0.03 -0.01 -0.01 0.05 -0.03 -0.01 52 8 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 -0.04 0.02 53 8 0.01 -0.01 -0.01 -0.01 -0.02 -0.01 0.02 0.00 -0.01 54 8 -0.01 0.01 -0.01 -0.02 0.00 0.01 0.02 0.00 0.00 55 1 -0.01 0.02 -0.01 -0.02 0.00 0.01 0.02 -0.01 -0.01 56 8 -0.01 0.00 0.01 -0.02 -0.01 0.02 0.00 0.04 -0.04 57 1 -0.02 0.01 0.02 -0.02 0.00 0.02 0.02 0.01 -0.05 58 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 0.02 0.01 0.00 59 8 0.04 0.02 0.01 -0.05 -0.05 -0.02 -0.01 0.00 -0.01 60 8 0.04 0.06 0.02 -0.04 -0.05 -0.03 0.05 0.04 0.00 61 6 0.01 -0.03 -0.03 -0.01 0.03 0.02 -0.03 -0.01 0.00 62 1 0.01 -0.06 0.01 -0.02 0.08 -0.02 -0.02 -0.03 0.00 63 1 0.00 -0.06 -0.04 0.01 0.05 0.03 -0.04 0.00 -0.01 64 1 0.00 -0.01 -0.07 0.02 0.01 0.06 -0.04 -0.01 0.00 65 6 0.01 0.00 0.02 -0.03 -0.01 0.02 0.03 0.01 -0.02 66 6 0.01 0.01 0.00 -0.01 -0.01 -0.03 0.01 0.02 0.02 67 6 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 0.01 68 6 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 -0.01 69 6 0.01 0.00 0.00 -0.02 -0.01 0.00 0.03 0.00 -0.01 70 1 0.00 0.01 0.02 -0.01 0.01 0.03 0.03 0.00 -0.02 71 1 0.00 0.01 0.01 0.00 0.01 0.00 0.01 0.02 0.01 72 1 0.00 -0.01 0.00 -0.04 0.03 -0.01 0.00 -0.01 -0.01 73 1 0.00 0.00 0.00 -0.03 0.01 0.01 0.03 -0.01 -0.02 74 1 0.00 0.01 -0.02 -0.02 -0.01 -0.05 0.01 0.03 0.04 75 8 0.01 -0.01 0.01 -0.03 -0.01 -0.02 0.03 0.02 0.01 76 8 0.04 0.02 0.00 0.03 -0.01 -0.03 -0.02 0.01 0.02 77 1 0.04 0.03 -0.01 0.02 -0.02 -0.06 -0.01 0.02 0.04 78 8 0.00 -0.01 0.02 0.01 -0.03 0.02 -0.02 0.02 0.02 79 1 0.02 -0.02 0.01 0.04 -0.06 -0.01 -0.05 0.02 0.02 80 8 0.00 0.00 0.00 0.00 0.03 -0.05 -0.01 -0.02 0.00 81 1 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.02 -0.03 0.00 82 6 0.00 -0.01 0.03 -0.01 -0.02 0.03 0.01 0.02 -0.03 83 8 0.00 -0.01 0.01 0.01 0.01 0.03 -0.01 -0.02 -0.04 84 8 0.00 -0.01 0.04 0.00 -0.05 0.03 0.00 0.05 -0.02 85 6 -0.01 0.03 -0.03 0.06 0.06 -0.03 -0.08 -0.05 0.01 86 1 -0.34 0.16 -0.22 -0.25 0.16 -0.25 0.01 -0.06 0.12 87 1 0.34 0.17 -0.17 0.42 0.20 -0.17 -0.21 -0.11 0.06 88 1 -0.03 -0.21 0.25 0.05 -0.14 0.27 -0.09 -0.02 -0.10 89 6 0.02 0.05 0.01 -0.04 -0.02 0.03 -0.04 -0.02 0.02 90 1 0.04 0.23 0.26 -0.08 0.23 0.26 -0.07 0.30 0.35 91 1 0.25 0.06 -0.19 0.21 -0.05 -0.15 0.31 -0.06 -0.23 92 1 -0.22 -0.12 -0.04 -0.31 -0.25 0.01 -0.40 -0.31 -0.02 93 19 0.05 -0.02 -0.09 -0.05 -0.04 0.03 0.04 0.00 -0.03 28 29 30 A A A Frequencies -- 129.7056 130.0244 136.2198 Red. masses -- 4.7925 3.0791 4.0804 Frc consts -- 0.0475 0.0307 0.0446 IR Inten -- 7.2426 3.2858 0.2746 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.05 0.01 0.00 2 6 -0.04 -0.03 -0.01 0.00 0.00 0.00 -0.06 -0.03 -0.01 3 6 -0.01 0.02 -0.01 0.00 -0.02 0.00 -0.05 0.01 0.01 4 6 -0.01 0.03 -0.01 0.00 -0.02 0.00 -0.05 0.01 0.01 5 6 -0.02 0.08 -0.02 0.00 -0.02 0.00 -0.05 0.07 0.00 6 1 -0.02 0.05 -0.02 0.00 -0.04 0.01 -0.06 0.04 0.00 7 1 -0.04 0.01 -0.03 0.00 -0.01 0.00 -0.08 -0.02 -0.01 8 1 -0.02 0.16 -0.03 0.00 -0.04 0.01 -0.05 0.15 -0.01 9 1 -0.08 -0.03 -0.05 0.02 0.00 0.01 -0.08 -0.04 -0.05 10 8 -0.02 -0.08 0.01 0.00 0.01 -0.01 -0.05 -0.07 0.02 11 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.04 0.00 0.00 12 8 0.02 0.02 0.01 -0.02 -0.03 -0.02 -0.02 0.01 0.05 13 1 0.03 0.05 0.04 -0.02 -0.04 -0.04 -0.01 0.04 0.08 14 8 0.05 0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.02 0.05 15 1 -0.04 0.11 0.20 0.01 -0.03 -0.04 0.00 0.05 0.14 16 6 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.03 0.01 -0.02 17 8 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 18 8 0.00 0.02 -0.04 0.00 0.00 -0.01 -0.03 0.01 -0.05 19 6 0.03 0.01 0.04 0.00 0.00 -0.02 0.04 0.03 0.05 20 1 0.11 0.03 -0.07 -0.02 -0.01 0.01 0.18 0.08 -0.15 21 1 -0.08 -0.05 0.04 0.03 0.01 -0.02 -0.16 -0.09 0.05 22 1 0.08 0.06 0.16 -0.02 -0.01 -0.05 0.14 0.11 0.27 23 6 0.05 0.06 0.02 0.00 0.01 0.00 0.05 0.05 0.02 24 6 0.02 0.05 0.05 -0.01 0.04 -0.01 0.05 -0.02 0.07 25 6 0.05 0.01 0.03 0.04 0.02 -0.01 -0.02 -0.03 0.05 26 6 0.05 0.03 0.01 0.03 0.03 0.02 -0.01 0.00 -0.02 27 6 0.04 0.02 0.00 0.01 0.01 0.01 0.01 0.03 -0.02 28 1 0.08 0.06 0.01 0.01 0.01 0.01 0.06 0.05 0.01 29 1 0.06 -0.02 0.06 0.07 0.00 0.02 -0.05 -0.03 0.03 30 1 0.05 0.03 0.00 0.01 0.01 0.03 0.01 0.03 -0.05 31 1 0.07 -0.02 -0.01 0.02 -0.01 0.03 0.03 0.02 -0.06 32 1 0.02 0.05 0.09 -0.02 0.03 0.00 0.08 -0.01 0.10 33 8 0.04 0.10 0.03 0.00 0.04 -0.01 0.04 0.04 0.05 34 8 0.02 0.05 0.05 -0.01 0.04 0.00 0.07 -0.06 0.05 35 8 0.08 0.00 -0.04 0.08 0.02 -0.08 -0.08 -0.07 0.11 36 1 0.09 0.08 -0.07 0.05 0.05 -0.11 -0.05 -0.09 0.15 37 8 0.05 0.01 0.00 0.04 0.06 0.05 -0.04 -0.07 -0.08 38 1 0.04 -0.01 -0.01 0.05 0.06 0.04 -0.06 -0.10 -0.08 39 6 0.02 0.04 0.01 -0.01 0.01 0.00 0.05 0.03 0.00 40 8 0.03 0.01 0.02 -0.01 0.02 0.01 0.06 -0.02 0.01 41 8 -0.01 0.06 0.00 0.00 0.01 -0.01 0.01 0.05 -0.01 42 6 0.03 -0.01 0.04 0.01 0.00 0.02 0.03 -0.02 0.00 43 6 0.02 -0.06 0.00 -0.02 -0.06 0.01 0.04 0.00 -0.03 44 6 -0.01 -0.04 0.00 -0.01 -0.04 0.01 0.04 0.04 -0.03 45 6 -0.01 -0.02 0.01 0.00 -0.04 0.01 0.03 0.04 -0.01 46 6 0.02 0.03 0.02 0.00 0.03 -0.01 0.03 -0.04 0.03 47 1 0.08 0.01 0.10 0.05 0.00 0.05 0.02 -0.03 -0.02 48 1 -0.01 -0.04 -0.02 0.00 -0.03 0.01 0.04 0.04 -0.05 49 1 0.01 -0.03 -0.01 0.02 -0.08 -0.03 -0.01 0.10 0.05 50 1 0.02 0.04 0.03 0.02 0.05 -0.01 0.01 -0.08 0.04 51 1 0.05 -0.08 0.00 -0.01 -0.07 0.00 0.03 0.00 -0.06 52 8 -0.02 -0.11 0.05 -0.03 -0.07 0.02 0.04 -0.01 -0.01 53 8 0.03 -0.03 -0.03 -0.03 -0.05 0.01 0.03 -0.02 -0.02 54 8 0.00 -0.04 0.02 -0.02 -0.03 0.05 0.04 0.04 -0.01 55 1 0.01 -0.06 0.02 -0.03 -0.03 0.06 0.05 0.03 -0.02 56 8 -0.05 -0.03 0.04 -0.03 -0.07 0.07 0.06 0.09 -0.10 57 1 -0.10 0.02 0.04 -0.07 -0.01 0.09 0.11 0.01 -0.13 58 6 -0.02 -0.05 -0.01 0.02 -0.01 0.02 0.02 -0.01 -0.02 59 8 -0.11 -0.09 -0.04 0.00 -0.04 0.01 -0.01 -0.02 -0.03 60 8 0.00 -0.08 -0.06 0.02 0.01 0.04 0.03 -0.02 -0.05 61 6 -0.06 0.05 0.07 0.01 -0.01 0.04 0.00 0.02 0.00 62 1 -0.07 0.12 0.01 0.01 0.01 0.01 -0.01 0.05 -0.01 63 1 -0.05 0.13 0.10 0.02 0.02 0.04 0.00 0.02 -0.01 64 1 -0.02 0.00 0.18 0.02 -0.02 0.06 0.03 0.01 0.02 65 6 0.08 0.02 -0.05 -0.05 -0.01 0.03 -0.04 -0.02 0.04 66 6 0.01 0.05 0.04 -0.02 0.00 -0.04 -0.01 0.00 -0.04 67 6 -0.01 0.03 0.01 -0.01 0.01 0.00 -0.02 -0.01 0.00 68 6 0.00 0.00 -0.04 -0.03 0.04 -0.02 -0.03 0.01 -0.01 69 6 0.05 -0.01 -0.03 -0.04 0.00 0.03 -0.02 0.00 0.00 70 1 0.08 0.00 -0.06 -0.02 0.01 0.03 -0.04 0.00 0.05 71 1 0.02 0.05 0.02 -0.01 0.04 0.02 -0.03 0.02 0.01 72 1 -0.03 0.02 -0.03 -0.07 0.08 0.00 -0.05 0.02 -0.01 73 1 0.08 -0.05 -0.03 -0.05 0.02 0.04 -0.04 0.02 -0.02 74 1 0.03 0.07 0.10 -0.04 -0.01 -0.09 -0.04 0.00 -0.10 75 8 0.07 0.06 -0.01 -0.06 0.00 -0.02 -0.04 -0.03 0.01 76 8 -0.05 0.02 0.04 0.04 0.00 -0.05 0.07 0.04 -0.04 77 1 -0.04 0.04 0.07 0.03 -0.01 -0.09 0.07 0.04 -0.08 78 8 -0.07 0.02 0.05 0.01 -0.04 0.04 -0.01 -0.04 0.03 79 1 -0.11 0.00 0.06 0.07 -0.09 0.00 0.06 -0.07 -0.01 80 8 -0.02 -0.02 -0.10 0.00 0.07 -0.10 -0.01 0.02 -0.05 81 1 -0.04 -0.10 -0.11 -0.02 -0.03 -0.11 -0.02 -0.01 -0.05 82 6 0.04 0.04 -0.06 -0.04 0.00 0.02 -0.03 -0.02 0.04 83 8 0.00 -0.03 -0.10 -0.02 -0.02 0.10 -0.02 -0.04 0.09 84 8 0.01 0.07 -0.01 -0.02 0.05 -0.09 -0.02 0.02 -0.04 85 6 -0.16 -0.12 0.02 0.05 0.08 -0.02 0.03 0.08 -0.05 86 1 -0.24 0.01 0.12 0.43 -0.16 0.05 0.23 -0.09 -0.07 87 1 -0.14 -0.16 0.00 -0.33 0.05 0.17 -0.16 0.12 0.07 88 1 -0.20 -0.26 0.03 0.08 0.41 -0.37 0.06 0.27 -0.24 89 6 0.00 -0.02 0.00 0.01 0.02 -0.01 -0.03 -0.08 0.01 90 1 -0.02 -0.09 -0.11 0.03 0.06 0.06 -0.09 -0.07 -0.07 91 1 -0.09 -0.04 0.09 0.08 0.02 -0.06 -0.07 -0.13 0.08 92 1 0.09 0.05 0.02 -0.05 -0.01 -0.03 -0.01 -0.07 0.03 93 19 -0.05 -0.03 -0.01 0.04 -0.01 -0.03 0.00 0.03 -0.01 31 32 33 A A A Frequencies -- 148.1589 148.9952 152.7059 Red. masses -- 3.0417 5.7851 1.7982 Frc consts -- 0.0393 0.0757 0.0247 IR Inten -- 0.2366 5.6610 0.5977 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.08 -0.02 -0.03 -0.02 0.00 0.02 2 6 0.01 0.02 0.02 0.01 -0.03 -0.04 0.02 0.02 0.01 3 6 0.01 0.02 -0.01 0.02 -0.01 0.01 0.01 0.00 -0.01 4 6 0.00 0.00 -0.02 0.05 0.03 0.03 -0.01 -0.02 -0.02 5 6 0.00 -0.03 0.00 0.08 0.07 -0.02 -0.02 -0.06 0.01 6 1 0.02 0.02 -0.02 -0.01 -0.01 0.03 0.03 -0.01 -0.01 7 1 0.01 0.02 0.00 0.04 0.02 0.02 0.01 0.00 -0.01 8 1 -0.02 -0.08 0.00 0.10 0.13 -0.02 -0.03 -0.09 0.02 9 1 0.01 0.03 0.05 0.00 -0.04 -0.07 0.03 0.02 0.03 10 8 0.00 0.06 0.00 0.07 -0.09 -0.02 -0.01 0.05 0.01 11 8 0.02 -0.01 0.03 -0.04 -0.01 -0.07 0.05 0.02 0.03 12 8 0.01 0.02 -0.01 0.01 -0.01 -0.01 0.00 0.00 -0.01 13 1 0.01 0.02 -0.01 0.01 -0.01 0.01 -0.01 -0.02 -0.03 14 8 0.00 0.00 -0.09 0.06 0.05 0.14 -0.05 -0.01 -0.09 15 1 -0.09 0.02 0.01 0.15 0.04 0.04 -0.10 -0.04 -0.07 16 6 0.01 0.01 -0.01 0.01 -0.02 0.03 0.00 0.01 0.00 17 8 0.03 0.00 0.00 -0.06 0.03 -0.01 0.00 -0.02 0.02 18 8 0.01 0.01 -0.04 0.00 -0.05 0.15 0.01 0.03 -0.04 19 6 0.02 -0.01 -0.02 -0.14 -0.04 0.00 0.08 0.04 0.02 20 1 -0.17 -0.16 0.36 -0.10 0.08 -0.20 0.34 0.20 -0.42 21 1 0.40 0.26 0.00 -0.36 -0.19 -0.01 -0.32 -0.27 0.00 22 1 -0.16 -0.11 -0.42 -0.02 -0.06 0.21 0.27 0.22 0.48 23 6 -0.03 0.00 0.02 0.02 -0.05 -0.05 -0.02 -0.01 0.01 24 6 -0.02 0.00 0.02 -0.03 0.01 -0.06 -0.01 0.00 -0.01 25 6 0.00 -0.01 0.02 -0.03 0.03 -0.04 0.00 0.00 0.00 26 6 0.01 -0.03 0.01 -0.04 0.02 -0.01 0.01 -0.01 0.00 27 6 -0.01 -0.02 0.03 -0.01 -0.01 -0.06 0.00 0.00 0.02 28 1 -0.01 0.00 0.02 0.01 -0.05 -0.04 -0.03 -0.01 0.01 29 1 -0.01 -0.02 0.02 -0.01 0.04 -0.04 0.00 0.00 0.00 30 1 0.02 -0.01 0.00 -0.05 -0.02 0.04 0.01 0.00 -0.02 31 1 -0.01 -0.01 0.04 0.00 -0.02 -0.07 -0.02 0.02 0.03 32 1 -0.01 0.00 0.05 -0.07 -0.01 -0.13 -0.02 0.00 -0.01 33 8 -0.03 0.03 0.01 0.02 -0.08 -0.03 -0.01 -0.01 -0.01 34 8 -0.01 0.00 0.01 -0.05 0.06 -0.01 -0.01 0.01 -0.01 35 8 0.01 0.00 0.01 -0.02 0.03 -0.06 0.02 0.02 -0.01 36 1 0.04 0.04 0.01 -0.06 0.00 -0.07 0.03 0.04 -0.01 37 8 0.02 -0.05 0.01 -0.07 0.10 0.01 0.03 -0.03 0.00 38 1 0.03 -0.07 -0.01 -0.09 0.12 0.03 0.04 -0.04 -0.01 39 6 -0.05 0.00 0.04 0.06 -0.04 -0.06 -0.01 -0.01 0.00 40 8 -0.02 0.02 0.00 0.03 -0.03 -0.04 -0.05 0.00 0.03 41 8 -0.08 0.00 0.07 0.10 -0.05 -0.07 0.04 -0.01 -0.03 42 6 0.00 0.01 0.00 0.01 0.03 0.00 -0.01 0.00 -0.01 43 6 0.02 0.01 -0.02 0.00 0.00 -0.02 -0.01 0.00 0.00 44 6 -0.01 0.02 -0.03 -0.03 0.00 -0.03 -0.02 0.00 -0.01 45 6 -0.03 0.01 -0.01 -0.04 0.00 -0.01 -0.02 0.00 -0.01 46 6 -0.01 0.00 0.01 -0.02 0.05 -0.01 -0.01 0.01 -0.01 47 1 -0.01 0.00 -0.01 0.01 0.03 0.00 -0.01 0.00 0.00 48 1 -0.01 0.03 -0.05 -0.02 0.01 -0.04 -0.01 0.00 -0.01 49 1 -0.04 0.03 0.00 -0.03 -0.01 -0.03 -0.01 -0.01 -0.01 50 1 -0.02 0.01 0.02 -0.02 0.07 0.00 -0.01 0.01 -0.01 51 1 0.01 0.01 -0.03 -0.01 0.01 -0.01 -0.01 0.00 0.00 52 8 0.03 0.02 -0.02 0.02 0.02 -0.01 -0.01 0.00 -0.01 53 8 0.03 -0.02 -0.03 0.02 -0.03 -0.03 0.00 0.00 0.00 54 8 -0.04 0.03 -0.05 -0.06 0.02 -0.04 -0.03 0.00 -0.01 55 1 -0.03 0.05 -0.07 -0.05 0.04 -0.05 -0.03 0.01 -0.01 56 8 -0.05 0.03 -0.03 -0.08 0.00 0.01 -0.03 -0.01 0.00 57 1 -0.05 0.02 -0.04 -0.11 0.03 0.02 -0.04 0.00 0.00 58 6 -0.01 0.00 -0.02 0.00 0.01 -0.01 -0.01 0.00 0.00 59 8 -0.03 -0.01 -0.02 -0.01 0.01 -0.01 0.01 0.01 0.00 60 8 0.00 -0.01 -0.03 -0.01 -0.01 -0.02 -0.01 0.00 0.00 61 6 -0.01 0.01 -0.02 -0.01 0.00 -0.03 -0.01 -0.01 -0.02 62 1 -0.02 0.02 -0.03 -0.01 -0.01 -0.02 0.00 -0.03 -0.01 63 1 0.00 0.00 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 -0.02 64 1 0.00 0.01 -0.01 -0.02 0.00 -0.04 -0.02 -0.01 -0.03 65 6 0.02 -0.02 0.04 0.04 -0.02 0.05 0.01 0.00 0.01 66 6 0.04 0.01 0.02 0.05 0.02 0.03 0.02 0.00 0.01 67 6 0.01 -0.02 0.02 0.01 -0.02 0.02 0.01 0.00 0.01 68 6 0.01 -0.03 0.00 0.01 -0.03 -0.01 0.01 -0.01 0.00 69 6 0.02 -0.01 -0.02 0.03 -0.02 -0.02 0.01 0.00 0.00 70 1 -0.03 -0.01 0.05 -0.02 -0.01 0.06 -0.01 0.00 0.01 71 1 0.00 -0.01 0.02 0.02 -0.01 0.03 0.01 -0.01 0.01 72 1 0.01 -0.05 -0.01 0.01 -0.05 -0.01 0.01 -0.02 0.00 73 1 0.02 -0.02 -0.03 0.03 -0.03 -0.02 0.01 -0.01 0.00 74 1 0.00 0.02 -0.04 0.01 0.03 -0.04 0.01 0.00 0.00 75 8 0.05 -0.05 0.08 0.07 -0.05 0.10 0.02 -0.01 0.03 76 8 0.12 0.10 0.04 0.14 0.11 0.05 0.04 0.03 0.02 77 1 0.14 0.13 0.03 0.17 0.15 0.05 0.04 0.04 0.02 78 8 -0.03 -0.02 0.03 -0.03 -0.02 0.05 0.00 0.00 0.01 79 1 0.04 -0.03 0.01 0.04 -0.03 0.02 0.01 0.00 0.00 80 8 0.00 -0.04 0.02 0.01 -0.04 0.00 0.01 -0.01 0.02 81 1 0.01 -0.01 0.02 0.01 -0.03 0.00 0.00 0.00 0.02 82 6 0.02 -0.02 0.04 0.03 -0.02 0.04 0.01 0.00 0.01 83 8 0.00 -0.07 0.05 0.00 -0.08 0.05 0.00 -0.02 0.01 84 8 0.01 0.04 0.00 0.02 0.06 0.00 0.00 0.01 0.00 85 6 -0.05 0.02 -0.05 -0.07 0.02 -0.06 -0.02 0.00 -0.01 86 1 0.02 -0.05 -0.08 0.00 -0.05 -0.09 -0.01 -0.01 -0.02 87 1 -0.15 0.10 0.03 -0.19 0.11 0.03 -0.04 0.02 0.01 88 1 -0.06 0.08 -0.18 -0.09 0.06 -0.22 -0.02 0.01 -0.04 89 6 0.03 0.04 0.00 -0.04 -0.01 0.03 0.02 0.00 -0.02 90 1 0.06 -0.03 -0.04 -0.09 0.07 0.05 0.07 0.01 0.05 91 1 -0.03 0.07 0.03 -0.02 0.00 0.01 0.10 -0.01 -0.08 92 1 0.10 0.11 0.00 -0.08 -0.09 0.08 -0.04 -0.01 -0.08 93 19 -0.03 -0.05 -0.03 -0.06 0.04 0.06 -0.02 0.00 0.01 34 35 36 A A A Frequencies -- 157.6873 164.9296 169.1034 Red. masses -- 3.2351 4.4677 4.5497 Frc consts -- 0.0474 0.0716 0.0767 IR Inten -- 6.9378 12.5791 17.1990 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.01 -0.03 0.03 0.00 -0.06 0.07 -0.02 2 6 -0.03 -0.02 0.00 -0.01 0.02 0.00 -0.01 0.03 0.00 3 6 -0.02 0.01 0.01 -0.01 0.03 0.01 -0.03 0.02 0.02 4 6 -0.03 0.01 0.00 -0.03 0.00 0.01 -0.05 -0.03 0.01 5 6 -0.04 0.05 0.00 -0.03 0.01 0.01 -0.05 0.03 0.00 6 1 -0.03 0.04 -0.01 -0.01 0.08 -0.02 -0.02 0.10 -0.05 7 1 -0.05 -0.01 -0.02 -0.03 0.00 0.00 -0.09 -0.07 -0.01 8 1 -0.05 0.08 -0.01 -0.03 0.01 0.01 -0.04 -0.01 0.01 9 1 -0.05 -0.03 -0.02 -0.01 0.02 0.00 0.03 0.03 0.03 10 8 -0.04 -0.04 0.02 -0.02 0.03 0.00 -0.05 0.09 -0.03 11 8 -0.01 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 -0.01 12 8 0.01 0.02 0.05 -0.01 0.06 0.10 0.00 0.07 0.17 13 1 0.02 0.04 0.07 -0.01 0.10 0.20 0.01 0.12 0.25 14 8 0.00 -0.01 0.01 -0.04 0.01 0.00 -0.06 -0.01 0.10 15 1 -0.02 0.04 0.10 -0.02 -0.02 -0.05 0.23 -0.20 -0.39 16 6 -0.02 0.01 -0.01 -0.02 0.02 -0.01 -0.05 0.02 -0.03 17 8 0.03 0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 18 8 -0.02 0.01 -0.05 -0.03 0.01 -0.04 -0.09 -0.03 -0.05 19 6 0.03 0.01 0.01 0.03 0.02 0.04 0.03 0.03 0.04 20 1 -0.12 -0.14 0.35 0.01 -0.03 0.13 0.07 0.00 0.06 21 1 0.33 0.26 0.04 0.10 0.11 0.05 0.03 0.07 0.05 22 1 -0.13 -0.08 -0.32 -0.01 0.01 -0.04 0.03 0.05 0.05 23 6 -0.01 0.00 0.01 0.04 -0.02 -0.01 0.01 -0.05 -0.02 24 6 -0.01 0.01 -0.01 0.01 0.00 -0.02 -0.01 0.00 -0.05 25 6 0.00 0.00 -0.01 0.01 0.01 -0.01 0.02 0.01 -0.04 26 6 0.02 -0.01 -0.02 0.03 -0.01 -0.03 0.04 -0.02 -0.04 27 6 0.00 -0.01 0.00 0.02 0.00 -0.01 0.01 -0.02 -0.01 28 1 -0.01 0.00 0.00 0.03 -0.04 0.00 -0.01 -0.07 0.00 29 1 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.04 30 1 0.04 0.02 -0.05 0.05 0.02 -0.06 0.06 0.02 -0.07 31 1 0.00 -0.01 0.00 0.02 0.00 -0.01 0.00 -0.02 0.01 32 1 -0.01 0.00 -0.02 -0.01 -0.01 -0.05 -0.04 -0.02 -0.10 33 8 0.00 -0.01 0.00 0.04 -0.05 0.00 0.02 -0.07 -0.03 34 8 -0.01 0.01 -0.01 0.00 0.02 -0.01 -0.02 0.04 -0.02 35 8 0.02 0.02 -0.02 0.03 0.02 -0.01 0.05 0.04 -0.06 36 1 0.04 0.05 -0.03 0.04 0.04 -0.01 0.07 0.08 -0.08 37 8 0.05 -0.08 -0.03 0.05 -0.07 -0.05 0.08 -0.09 -0.04 38 1 0.07 -0.08 -0.05 0.05 -0.08 -0.06 0.10 -0.08 -0.06 39 6 0.02 0.00 -0.01 0.07 -0.03 -0.02 0.05 -0.05 -0.03 40 8 -0.12 -0.01 0.12 0.13 -0.03 -0.07 0.09 -0.03 -0.08 41 8 0.18 -0.02 -0.15 0.01 -0.02 0.04 0.02 -0.05 0.02 42 6 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 0.01 43 6 -0.01 -0.01 0.00 -0.04 -0.05 0.03 0.02 0.02 -0.02 44 6 0.00 0.00 0.00 -0.02 -0.02 0.04 -0.01 0.00 -0.03 45 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.01 -0.01 46 6 0.00 0.01 -0.01 0.00 0.02 -0.02 -0.01 0.03 -0.01 47 1 0.00 0.01 0.00 0.04 0.00 -0.01 -0.01 0.03 0.04 48 1 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.02 49 1 0.01 -0.01 -0.01 0.03 -0.02 0.00 -0.02 -0.04 -0.04 50 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.06 0.00 51 1 -0.01 -0.01 0.01 -0.05 -0.04 0.04 0.03 0.02 -0.02 52 8 -0.01 0.00 0.00 -0.03 -0.03 0.00 0.01 0.00 0.00 53 8 -0.01 0.00 0.00 -0.03 -0.05 0.02 0.01 0.03 -0.02 54 8 0.00 0.00 0.01 -0.03 0.00 0.11 0.00 -0.02 -0.09 55 1 -0.01 0.00 0.02 -0.06 -0.01 0.15 0.02 0.00 -0.12 56 8 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.05 -0.03 0.04 57 1 -0.03 0.01 0.00 -0.01 0.00 0.01 -0.08 0.01 0.06 58 6 0.00 0.00 0.00 0.02 0.06 0.00 -0.01 -0.04 0.01 59 8 0.01 0.01 0.00 0.12 0.15 0.05 -0.07 -0.09 -0.02 60 8 -0.01 -0.01 0.00 0.00 0.05 0.02 -0.01 -0.04 0.00 61 6 0.00 -0.01 -0.01 -0.04 -0.17 -0.13 0.02 0.10 0.10 62 1 0.01 -0.02 0.00 0.01 -0.37 -0.01 -0.02 0.21 0.03 63 1 0.00 -0.01 -0.01 -0.09 -0.26 -0.19 0.04 0.16 0.13 64 1 -0.01 -0.01 -0.02 -0.17 -0.09 -0.33 0.09 0.05 0.22 65 6 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 66 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.01 0.00 67 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 -0.01 0.00 68 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.01 -0.02 0.02 69 6 0.00 0.00 0.00 0.01 -0.02 0.02 -0.01 0.02 -0.02 70 1 0.00 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 71 1 0.00 0.00 0.00 0.04 0.02 0.00 -0.02 -0.02 0.00 72 1 0.00 0.00 0.00 -0.03 0.07 0.00 0.03 -0.06 0.00 73 1 0.01 -0.01 0.01 0.03 -0.03 0.05 -0.02 0.03 -0.04 74 1 0.00 0.00 0.00 0.02 0.01 0.02 -0.01 -0.01 -0.02 75 8 0.01 0.00 0.00 0.02 0.02 -0.01 -0.01 -0.02 0.02 76 8 0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 0.02 0.01 77 1 0.01 0.01 0.01 -0.01 -0.01 0.01 0.02 0.01 0.00 78 8 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 -0.01 79 1 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 0.01 -0.01 80 8 0.00 0.00 -0.01 0.01 0.02 -0.10 0.00 -0.02 0.09 81 1 0.00 -0.01 -0.01 -0.02 -0.07 -0.11 0.01 0.05 0.10 82 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.02 0.00 0.00 83 8 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 84 8 0.00 0.00 0.00 0.02 0.03 0.00 -0.01 -0.01 0.00 85 6 -0.01 0.00 0.00 -0.03 -0.01 -0.01 0.02 0.01 0.01 86 1 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.01 0.00 87 1 -0.01 0.00 0.00 -0.05 0.00 0.01 0.03 0.00 0.00 88 1 -0.01 -0.01 -0.01 -0.04 -0.02 -0.04 0.02 0.02 0.03 89 6 0.05 -0.07 -0.08 -0.05 0.00 0.09 -0.04 0.02 0.07 90 1 0.15 -0.03 0.14 -0.16 0.05 -0.03 -0.12 0.08 0.01 91 1 0.30 -0.14 -0.24 -0.17 0.03 0.17 -0.13 0.07 0.11 92 1 -0.18 -0.10 -0.28 0.05 -0.05 0.25 0.03 -0.04 0.22 93 19 -0.02 0.06 0.06 -0.10 -0.03 -0.02 0.08 0.02 0.00 37 38 39 A A A Frequencies -- 172.7595 176.1335 183.3631 Red. masses -- 5.8932 4.4765 5.2501 Frc consts -- 0.1036 0.0818 0.1040 IR Inten -- 0.9368 9.7960 10.2907 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.07 0.06 -0.09 0.00 0.01 -0.02 2 6 0.00 0.02 0.01 0.01 0.05 -0.04 0.00 0.00 -0.01 3 6 0.00 0.01 0.00 0.00 0.07 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.03 0.02 0.01 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.08 0.02 -0.04 0.00 0.02 -0.02 6 1 0.01 0.01 -0.01 -0.01 0.12 -0.03 0.00 0.02 -0.01 7 1 0.00 -0.01 0.01 0.01 0.00 0.05 -0.02 -0.02 -0.01 8 1 0.00 -0.05 0.01 0.13 -0.06 -0.01 0.01 0.02 -0.01 9 1 0.02 0.03 0.04 0.03 0.08 0.05 0.01 0.00 -0.01 10 8 0.00 0.06 -0.01 0.05 0.13 -0.12 0.00 0.01 -0.02 11 8 0.00 -0.02 0.00 -0.07 -0.05 -0.06 -0.01 0.00 -0.01 12 8 0.00 0.01 0.02 0.00 0.10 0.10 0.01 0.01 0.02 13 1 0.00 0.01 0.01 0.00 0.12 0.14 0.01 0.02 0.02 14 8 -0.01 0.00 -0.01 0.04 0.04 0.09 0.01 0.00 0.05 15 1 0.02 -0.04 -0.07 0.26 -0.10 -0.26 0.14 -0.06 -0.14 16 6 -0.01 0.00 0.00 0.00 -0.02 -0.04 -0.01 -0.01 -0.01 17 8 0.00 0.00 0.00 -0.08 -0.03 -0.05 -0.02 -0.01 -0.02 18 8 -0.02 -0.02 0.01 -0.04 -0.08 0.05 -0.02 -0.02 0.00 19 6 0.00 0.01 0.01 -0.12 -0.06 -0.08 -0.03 -0.02 -0.03 20 1 0.02 0.02 -0.04 -0.07 0.05 -0.27 -0.02 0.00 -0.06 21 1 -0.04 -0.03 0.01 -0.31 -0.22 -0.09 -0.05 -0.04 -0.03 22 1 0.02 0.02 0.06 -0.02 -0.05 0.11 -0.01 -0.02 0.00 23 6 -0.04 -0.05 -0.01 -0.01 0.00 0.03 0.02 0.04 0.01 24 6 -0.02 -0.02 -0.03 0.00 0.02 0.05 0.02 0.00 0.03 25 6 -0.04 -0.02 -0.02 0.01 -0.02 0.04 0.02 0.00 0.03 26 6 -0.03 -0.03 -0.01 0.03 -0.03 0.01 0.02 0.01 0.01 27 6 -0.04 -0.03 0.00 0.00 -0.06 0.01 0.02 0.01 0.01 28 1 -0.05 -0.06 0.00 0.04 0.02 0.00 0.03 0.05 0.00 29 1 -0.04 -0.01 -0.03 0.00 -0.04 0.05 0.02 0.00 0.03 30 1 -0.02 -0.02 -0.03 0.06 0.01 -0.02 0.02 0.02 0.00 31 1 -0.05 -0.02 0.01 0.03 -0.10 0.02 0.04 0.00 0.00 32 1 -0.04 -0.03 -0.05 0.01 0.03 0.09 0.03 0.01 0.06 33 8 -0.03 -0.06 -0.02 -0.02 0.06 0.03 0.01 0.04 0.02 34 8 -0.02 0.01 -0.02 0.01 -0.01 0.02 0.02 -0.02 0.00 35 8 -0.05 -0.02 0.00 0.04 -0.01 0.01 0.02 -0.01 0.04 36 1 -0.14 -0.16 0.01 0.13 0.13 0.00 0.00 -0.03 0.04 37 8 -0.02 -0.06 -0.02 0.05 -0.10 -0.01 0.02 0.00 0.00 38 1 0.00 -0.03 -0.01 0.06 -0.15 -0.04 0.02 0.01 0.01 39 6 -0.03 -0.05 0.00 -0.06 0.00 0.07 0.00 0.04 0.02 40 8 -0.04 -0.01 0.00 -0.11 0.01 0.11 0.01 0.01 0.02 41 8 -0.01 -0.06 0.03 -0.03 0.00 0.04 -0.02 0.05 0.01 42 6 -0.02 0.07 -0.01 0.02 -0.01 0.01 -0.03 -0.01 -0.07 43 6 -0.04 0.05 0.06 0.03 0.00 -0.01 -0.08 -0.04 0.02 44 6 0.03 0.04 0.08 0.02 0.01 0.00 -0.05 -0.04 0.03 45 6 0.06 0.04 0.05 0.01 0.01 0.01 -0.02 -0.03 -0.03 46 6 0.01 0.02 0.02 0.01 -0.01 0.02 -0.02 -0.03 -0.05 47 1 -0.10 0.07 -0.06 0.03 -0.01 0.01 -0.02 -0.01 -0.07 48 1 0.02 0.03 0.10 0.01 0.01 -0.01 0.00 0.01 0.02 49 1 0.05 0.03 0.04 0.00 0.02 0.02 0.02 -0.01 0.00 50 1 0.03 0.02 -0.02 0.01 -0.01 0.02 -0.03 -0.07 -0.05 51 1 -0.18 0.11 0.08 0.04 -0.01 -0.02 -0.10 -0.03 0.05 52 8 0.07 0.20 -0.03 0.01 -0.02 0.01 -0.05 0.00 -0.04 53 8 -0.02 -0.09 0.04 0.02 0.00 -0.01 -0.08 -0.03 0.04 54 8 0.08 0.03 0.14 0.03 0.00 -0.01 -0.11 0.01 0.10 55 1 0.07 -0.03 0.16 0.03 0.00 -0.01 -0.15 0.04 0.15 56 8 0.13 0.02 0.08 0.02 0.02 -0.01 -0.02 0.00 -0.09 57 1 0.15 0.01 0.09 0.01 0.01 -0.03 0.01 -0.04 -0.10 58 6 -0.03 0.03 0.01 0.01 0.00 0.00 0.00 -0.02 -0.04 59 8 -0.07 -0.09 -0.04 0.02 0.04 0.01 0.07 -0.02 -0.03 60 8 -0.03 0.07 0.04 0.01 -0.02 -0.02 -0.04 -0.03 0.00 61 6 0.10 0.11 0.02 -0.04 -0.04 -0.02 0.11 0.01 -0.04 62 1 0.06 0.27 -0.08 -0.02 -0.10 0.01 0.09 0.04 -0.04 63 1 0.17 0.11 0.07 -0.06 -0.06 -0.04 0.12 -0.01 -0.03 64 1 0.20 0.08 0.11 -0.07 -0.02 -0.07 0.14 0.01 -0.03 65 6 0.06 -0.03 0.00 0.00 0.01 0.00 -0.06 -0.04 0.02 66 6 0.01 0.02 0.00 -0.01 0.00 -0.01 0.02 -0.02 0.02 67 6 -0.02 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.03 0.02 68 6 -0.04 0.00 -0.05 0.00 0.01 -0.01 -0.01 -0.01 0.02 69 6 0.02 -0.08 0.03 0.01 0.01 0.00 -0.05 -0.02 0.04 70 1 0.09 -0.04 -0.01 0.02 0.02 0.00 -0.14 -0.14 -0.02 71 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.05 0.01 72 1 -0.13 0.12 0.00 0.00 0.01 0.00 -0.03 0.01 0.03 73 1 0.04 -0.11 0.05 0.00 0.01 -0.01 -0.05 -0.01 0.07 74 1 -0.01 0.04 -0.01 0.00 0.00 0.01 -0.03 -0.02 -0.10 75 8 0.03 0.01 -0.01 -0.01 0.02 -0.03 -0.01 -0.09 0.12 76 8 0.02 0.03 0.00 -0.04 -0.03 -0.02 0.17 0.13 0.05 77 1 0.04 0.06 0.00 -0.04 -0.04 -0.01 0.19 0.17 0.02 78 8 -0.09 -0.02 0.03 0.01 0.00 0.00 0.00 -0.03 0.01 79 1 -0.05 -0.04 0.01 -0.01 0.00 0.00 0.14 -0.03 -0.04 80 8 -0.01 0.03 -0.27 -0.01 0.00 -0.01 0.03 0.03 -0.01 81 1 0.07 -0.07 -0.31 -0.02 -0.01 -0.01 0.06 0.03 -0.02 82 6 0.06 -0.03 -0.02 0.00 0.00 0.01 -0.04 0.05 -0.10 83 8 0.03 -0.06 -0.05 0.00 -0.01 0.02 -0.01 0.16 -0.17 84 8 0.04 -0.01 -0.01 0.00 0.00 0.01 -0.03 0.00 -0.08 85 6 -0.05 -0.06 -0.04 0.00 0.01 -0.01 0.04 -0.08 0.12 86 1 -0.07 -0.04 -0.02 0.01 0.00 -0.03 0.01 0.05 0.31 87 1 -0.07 -0.05 -0.02 0.00 0.04 0.00 0.11 -0.34 0.00 88 1 -0.07 -0.11 -0.08 0.00 0.03 -0.02 0.06 -0.14 0.28 89 6 0.02 0.03 0.00 0.08 0.00 -0.05 0.00 -0.02 -0.02 90 1 0.06 0.01 0.04 0.20 -0.09 0.04 0.00 -0.03 -0.03 91 1 0.02 0.07 -0.03 0.16 -0.01 -0.10 0.01 -0.06 0.00 92 1 0.03 0.04 0.00 0.04 0.09 -0.19 -0.01 -0.01 -0.05 93 19 0.02 0.01 0.00 -0.04 -0.03 -0.01 0.05 -0.01 0.00 40 41 42 A A A Frequencies -- 188.6916 195.0277 203.6754 Red. masses -- 5.3900 2.4286 6.6226 Frc consts -- 0.1131 0.0544 0.1619 IR Inten -- 11.9057 30.7352 5.0592 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 -0.01 2 6 0.00 0.01 0.00 -0.03 0.03 0.00 0.02 0.00 -0.02 3 6 0.00 0.01 0.01 -0.04 0.03 0.03 0.02 0.01 -0.02 4 6 0.01 0.02 0.01 0.00 0.04 0.05 0.00 0.00 -0.03 5 6 0.02 -0.02 0.01 0.03 -0.04 0.04 -0.01 0.05 -0.03 6 1 -0.01 0.00 0.02 -0.06 -0.01 0.07 0.03 0.03 -0.05 7 1 0.03 0.04 0.03 0.04 0.10 0.10 -0.02 -0.03 -0.06 8 1 0.02 -0.02 0.02 0.06 -0.06 0.05 -0.02 0.08 -0.05 9 1 -0.01 0.01 0.02 -0.04 0.05 0.04 0.00 -0.02 -0.06 10 8 0.01 0.01 0.00 -0.01 0.06 -0.02 0.01 -0.05 0.01 11 8 -0.01 -0.01 0.00 -0.06 0.00 -0.01 0.05 0.02 0.00 12 8 -0.03 0.01 -0.01 -0.09 0.02 -0.04 0.02 0.03 0.03 13 1 -0.03 0.00 0.00 -0.11 -0.03 -0.08 0.01 0.07 0.16 14 8 0.00 0.01 -0.05 0.02 0.01 -0.06 0.00 0.02 0.04 15 1 -0.18 0.11 0.23 -0.41 0.29 0.65 0.20 -0.10 -0.28 16 6 0.01 0.01 0.01 0.02 -0.01 0.01 -0.01 -0.01 -0.02 17 8 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.02 18 8 0.02 0.01 0.02 0.01 -0.02 0.05 -0.01 0.00 -0.02 19 6 0.00 0.00 0.01 -0.04 -0.02 -0.02 -0.01 -0.01 -0.01 20 1 0.00 0.00 0.02 -0.05 0.01 -0.05 -0.01 -0.01 -0.02 21 1 0.01 0.01 0.01 -0.06 -0.05 -0.03 -0.02 -0.01 -0.01 22 1 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.01 -0.01 -0.01 23 6 -0.01 -0.03 -0.01 -0.01 -0.01 0.01 0.01 0.03 -0.02 24 6 0.00 0.00 -0.02 -0.01 0.01 0.00 0.07 -0.06 -0.02 25 6 -0.01 0.00 -0.02 -0.01 0.01 0.00 0.05 -0.02 -0.01 26 6 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.05 0.00 0.00 27 6 -0.01 -0.01 0.00 -0.02 0.00 0.01 0.04 0.02 0.00 28 1 -0.01 -0.03 0.00 -0.01 -0.02 0.03 -0.02 0.04 -0.04 29 1 -0.01 0.00 -0.02 0.00 0.00 0.02 0.05 0.02 -0.05 30 1 -0.01 -0.01 -0.01 0.03 0.05 -0.06 0.02 -0.01 -0.01 31 1 -0.02 -0.01 0.00 -0.01 -0.02 0.01 0.03 0.02 0.01 32 1 0.00 0.00 -0.04 -0.02 0.01 -0.01 0.09 -0.04 0.01 33 8 0.00 -0.03 -0.01 -0.01 -0.02 0.02 0.02 -0.01 -0.04 34 8 0.00 0.00 -0.01 -0.01 0.02 0.00 0.06 -0.10 -0.06 35 8 -0.01 0.00 -0.02 0.01 0.00 -0.03 0.00 -0.02 0.09 36 1 0.02 0.04 -0.02 0.02 0.06 -0.05 -0.09 -0.24 0.13 37 8 0.00 -0.01 -0.01 0.03 -0.09 -0.04 0.07 0.03 0.03 38 1 0.01 -0.04 -0.02 0.05 -0.14 -0.08 0.10 0.16 0.07 39 6 0.00 -0.03 -0.01 0.03 -0.02 0.00 -0.01 0.04 -0.01 40 8 -0.01 -0.01 -0.01 0.04 -0.02 -0.02 -0.02 0.03 0.01 41 8 0.02 -0.04 0.00 0.04 -0.02 0.00 -0.03 0.05 -0.02 42 6 0.01 -0.01 0.08 0.03 0.00 -0.02 -0.06 -0.03 -0.04 43 6 0.08 0.03 -0.04 0.00 -0.03 0.00 -0.03 -0.02 -0.02 44 6 0.08 0.04 -0.04 0.00 -0.01 0.00 -0.02 -0.03 -0.02 45 6 0.04 0.03 0.03 0.00 0.00 -0.01 0.00 -0.05 -0.04 46 6 0.03 0.02 0.05 0.00 0.01 -0.02 -0.02 -0.06 -0.04 47 1 0.03 -0.01 0.09 0.06 -0.01 -0.01 -0.03 -0.06 -0.06 48 1 0.00 -0.02 -0.02 0.01 0.01 -0.02 -0.01 -0.03 0.00 49 1 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 -0.06 -0.05 50 1 0.04 0.04 0.04 0.01 0.02 -0.01 -0.04 -0.11 -0.05 51 1 0.12 0.00 -0.10 0.02 -0.03 0.00 0.02 -0.04 -0.01 52 8 0.02 -0.05 0.05 0.00 -0.04 -0.01 -0.08 -0.07 -0.02 53 8 0.06 0.04 -0.03 0.00 -0.01 0.01 -0.04 0.04 0.00 54 8 0.18 -0.04 -0.12 -0.02 0.01 0.03 -0.03 -0.03 -0.04 55 1 0.23 -0.09 -0.18 -0.03 0.01 0.04 -0.04 0.00 -0.03 56 8 0.07 -0.03 0.11 -0.01 0.01 -0.03 0.03 -0.06 -0.02 57 1 0.06 0.02 0.15 -0.04 0.01 -0.05 0.11 -0.10 0.02 58 6 0.00 0.04 0.07 0.04 0.01 -0.02 0.00 0.08 0.05 59 8 -0.06 0.04 0.06 0.02 -0.07 -0.04 -0.01 -0.10 0.00 60 8 0.05 0.09 0.06 0.05 0.05 0.01 0.06 0.32 0.21 61 6 -0.15 -0.04 0.06 0.10 0.04 0.01 0.12 0.10 0.08 62 1 -0.11 -0.12 0.06 0.07 0.12 -0.03 0.07 0.23 0.00 63 1 -0.16 0.00 0.05 0.12 0.06 0.03 0.16 0.14 0.13 64 1 -0.22 -0.04 0.04 0.15 0.02 0.08 0.21 0.05 0.20 65 6 -0.09 -0.04 0.01 0.00 0.01 0.00 0.01 0.01 -0.01 66 6 -0.02 -0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 67 6 -0.02 -0.02 -0.01 0.00 0.00 0.01 0.01 -0.01 0.01 68 6 -0.04 0.01 -0.02 0.01 0.00 0.02 0.01 -0.02 0.01 69 6 -0.03 0.02 -0.03 0.00 0.00 0.01 0.00 0.01 -0.02 70 1 -0.16 -0.10 -0.01 0.01 0.00 0.00 0.00 0.03 0.00 71 1 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 72 1 -0.07 0.02 -0.02 0.02 -0.02 0.01 0.03 -0.05 0.00 73 1 -0.07 0.06 -0.08 0.00 0.00 0.02 0.01 -0.01 -0.01 74 1 -0.06 -0.03 -0.13 0.00 0.00 0.01 0.01 0.01 0.03 75 8 -0.03 -0.10 0.08 -0.01 0.02 -0.01 0.02 0.01 0.00 76 8 0.10 0.11 0.01 -0.01 -0.02 -0.01 0.01 0.00 0.02 77 1 0.11 0.12 -0.02 -0.02 -0.03 -0.01 0.01 0.00 0.02 78 8 0.00 -0.05 0.02 0.01 0.01 -0.01 -0.02 0.01 -0.01 79 1 0.12 -0.09 -0.05 -0.01 0.02 0.00 -0.04 0.04 0.01 80 8 -0.02 0.03 -0.07 0.00 0.00 0.05 0.01 -0.02 0.05 81 1 -0.05 -0.03 -0.07 0.01 0.02 0.05 0.03 0.02 0.06 82 6 -0.07 0.01 -0.07 -0.01 0.01 0.00 0.02 -0.01 0.02 83 8 -0.03 0.11 -0.11 0.00 0.02 0.00 0.01 -0.04 0.03 84 8 -0.05 -0.04 -0.07 -0.01 0.01 0.00 0.02 -0.01 0.02 85 6 0.07 -0.04 0.08 0.00 0.01 0.01 -0.02 0.01 -0.03 86 1 0.06 0.02 0.18 0.00 0.01 0.02 -0.02 -0.01 -0.07 87 1 0.13 -0.23 -0.02 0.00 -0.01 0.01 -0.04 0.07 0.00 88 1 0.10 -0.04 0.21 0.00 0.01 0.02 -0.03 0.01 -0.07 89 6 0.01 0.01 0.01 -0.01 -0.01 0.03 -0.02 -0.01 -0.04 90 1 0.01 0.01 0.02 -0.04 0.02 0.01 -0.02 -0.02 -0.05 91 1 0.00 0.03 0.00 -0.03 0.00 0.05 0.00 -0.05 -0.03 92 1 0.01 0.01 0.02 0.01 -0.04 0.08 -0.03 0.01 -0.08 93 19 -0.08 -0.01 -0.01 -0.02 0.00 -0.01 -0.15 -0.03 -0.03 43 44 45 A A A Frequencies -- 207.2581 226.1215 234.1364 Red. masses -- 4.2865 2.3381 3.7795 Frc consts -- 0.1085 0.0704 0.1221 IR Inten -- 3.9030 9.2583 10.5142 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.04 -0.08 0.07 2 6 -0.03 0.02 0.00 -0.01 0.00 0.00 -0.03 0.07 -0.01 3 6 -0.04 0.02 0.02 0.00 0.01 -0.01 -0.02 0.08 -0.03 4 6 -0.01 0.03 0.04 0.00 0.00 0.00 0.00 0.06 0.00 5 6 0.02 -0.01 0.02 0.00 0.00 0.00 -0.04 0.07 0.02 6 1 -0.06 0.00 0.06 -0.01 0.00 0.00 -0.03 0.03 0.01 7 1 0.02 0.06 0.07 -0.01 -0.01 0.01 -0.08 -0.03 0.01 8 1 0.05 -0.03 0.04 -0.01 0.00 0.00 -0.08 0.07 0.00 9 1 -0.02 0.03 0.02 -0.02 0.00 -0.01 -0.10 0.03 -0.12 10 8 -0.02 0.04 -0.02 0.00 -0.02 0.01 -0.03 -0.09 0.09 11 8 -0.03 0.02 0.00 -0.01 0.00 0.00 0.08 0.13 0.06 12 8 -0.07 0.01 -0.01 0.00 0.00 -0.02 -0.09 0.06 -0.12 13 1 -0.07 -0.03 -0.07 0.00 0.00 -0.03 -0.10 -0.01 -0.22 14 8 0.02 0.01 0.01 0.01 -0.01 0.00 0.09 0.01 0.06 15 1 -0.26 0.23 0.52 0.08 -0.05 -0.12 0.44 -0.13 -0.43 16 6 0.01 -0.02 -0.02 0.00 0.00 0.01 0.02 -0.07 0.01 17 8 -0.02 -0.02 -0.02 0.01 0.00 0.00 0.01 -0.04 -0.02 18 8 0.01 -0.02 -0.01 0.01 0.00 0.01 0.07 0.02 -0.06 19 6 -0.05 -0.04 -0.06 0.01 0.00 0.01 -0.05 -0.08 -0.15 20 1 -0.06 0.00 -0.10 0.01 0.00 0.01 -0.09 0.01 -0.24 21 1 -0.07 -0.09 -0.07 0.01 0.00 0.01 -0.06 -0.21 -0.19 22 1 -0.03 -0.05 -0.04 0.01 0.00 0.00 -0.03 -0.07 -0.12 23 6 0.00 0.05 0.00 0.00 0.00 0.02 -0.04 -0.02 0.04 24 6 0.05 -0.04 -0.02 -0.04 0.04 0.05 -0.02 0.00 0.00 25 6 0.06 -0.01 -0.01 -0.01 0.02 0.05 0.00 0.01 0.02 26 6 0.05 0.02 0.00 -0.01 0.00 0.02 0.00 0.02 0.01 27 6 0.02 0.04 0.02 0.00 0.00 0.01 -0.03 0.08 0.06 28 1 -0.03 0.06 -0.01 0.03 -0.01 0.03 -0.08 -0.05 0.09 29 1 0.06 0.02 -0.02 -0.03 -0.02 0.07 0.01 0.01 0.03 30 1 0.04 0.05 -0.06 0.02 0.00 0.05 0.00 0.08 -0.08 31 1 0.04 0.01 0.03 0.00 -0.01 0.01 -0.08 0.13 0.11 32 1 0.07 -0.03 0.00 0.00 0.06 0.06 -0.02 0.00 -0.02 33 8 0.01 -0.01 -0.02 -0.02 0.05 0.05 -0.03 -0.04 0.02 34 8 0.05 -0.07 -0.04 -0.02 -0.03 0.01 -0.02 0.02 -0.01 35 8 0.03 -0.01 0.04 0.09 0.07 -0.06 0.00 -0.01 -0.01 36 1 -0.04 -0.14 0.07 0.46 0.67 -0.09 -0.05 -0.04 -0.02 37 8 0.13 -0.02 0.03 -0.11 0.00 -0.05 0.07 -0.11 -0.01 38 1 0.19 0.04 0.00 -0.21 -0.24 -0.09 0.12 -0.12 -0.06 39 6 0.02 0.06 -0.01 0.02 -0.01 0.00 -0.01 -0.04 0.00 40 8 0.05 0.02 -0.01 0.03 -0.01 -0.01 0.01 -0.02 -0.02 41 8 0.00 0.07 -0.03 0.03 -0.02 0.00 0.00 -0.04 0.01 42 6 -0.11 -0.02 -0.01 -0.05 -0.02 -0.04 0.01 0.01 0.01 43 6 -0.05 0.05 0.01 -0.01 0.02 0.00 0.01 0.00 0.00 44 6 -0.03 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 45 6 -0.01 -0.02 -0.02 0.02 -0.02 -0.01 0.00 0.01 0.01 46 6 -0.02 -0.04 -0.02 -0.02 -0.05 -0.02 0.00 0.02 0.00 47 1 -0.17 0.00 -0.01 -0.05 -0.03 -0.04 0.02 0.01 0.02 48 1 -0.03 -0.03 0.06 0.01 0.00 0.02 -0.01 0.00 -0.01 49 1 -0.01 -0.05 -0.04 0.00 0.01 0.02 0.00 0.01 0.00 50 1 -0.04 -0.09 -0.04 -0.01 -0.08 -0.05 0.01 0.04 0.00 51 1 -0.06 0.06 0.03 0.02 0.01 0.00 0.01 0.00 -0.01 52 8 -0.06 0.06 -0.02 -0.06 -0.01 -0.02 0.01 -0.01 0.01 53 8 -0.05 0.05 0.00 -0.03 0.06 0.02 0.01 -0.01 0.00 54 8 -0.01 -0.03 -0.06 0.02 -0.01 -0.02 0.02 0.00 0.00 55 1 0.00 -0.01 -0.06 0.02 -0.01 -0.02 0.02 -0.01 0.00 56 8 0.03 -0.05 0.01 0.10 -0.01 -0.05 -0.01 0.01 0.02 57 1 0.11 -0.07 0.06 0.01 -0.02 -0.13 -0.02 0.02 0.03 58 6 -0.10 -0.02 0.03 -0.03 0.00 0.00 0.01 0.00 0.00 59 8 -0.05 0.08 0.08 0.01 -0.01 0.01 0.00 0.00 0.00 60 8 -0.12 -0.02 0.05 -0.03 0.04 0.05 0.01 -0.01 -0.01 61 6 -0.12 -0.02 0.03 0.01 0.00 0.02 0.00 -0.01 -0.01 62 1 -0.08 -0.11 0.03 0.05 -0.03 -0.07 0.00 -0.01 0.00 63 1 -0.12 -0.01 0.03 0.05 0.09 0.06 0.00 -0.02 -0.02 64 1 -0.20 -0.01 -0.02 -0.08 -0.04 0.06 0.00 0.00 -0.03 65 6 0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 66 6 0.02 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.00 67 6 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 68 6 0.00 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 69 6 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 70 1 -0.02 0.02 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 71 1 0.03 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 72 1 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 73 1 0.02 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 74 1 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.04 -0.01 0.02 0.01 -0.01 0.01 0.00 0.00 0.00 76 8 0.03 0.02 0.02 0.02 0.01 0.01 0.00 0.00 0.00 77 1 0.04 0.04 0.04 0.02 0.02 0.01 0.00 0.00 0.00 78 8 -0.02 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 79 1 -0.02 -0.01 0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 80 8 0.00 -0.01 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 81 1 0.02 -0.01 -0.05 0.04 0.01 -0.03 -0.01 0.00 0.00 82 6 0.03 -0.03 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 83 8 0.02 -0.07 0.03 0.01 -0.03 0.01 0.00 0.00 0.00 84 8 0.03 -0.03 0.03 0.01 -0.03 0.01 0.00 0.00 0.00 85 6 -0.02 -0.01 -0.05 0.00 -0.01 -0.03 0.00 0.00 0.00 86 1 -0.02 -0.03 -0.09 0.00 -0.02 -0.05 0.00 0.00 0.01 87 1 -0.03 0.06 -0.02 0.00 0.02 -0.01 0.00 0.00 0.00 88 1 -0.03 -0.01 -0.09 0.00 -0.01 -0.04 0.00 0.00 0.01 89 6 -0.04 -0.04 -0.02 0.00 0.00 0.03 0.01 0.02 0.03 90 1 -0.10 0.00 -0.08 -0.02 0.02 0.02 0.01 0.03 0.05 91 1 -0.04 -0.10 0.02 -0.01 0.01 0.03 -0.01 0.06 0.02 92 1 -0.06 -0.06 -0.02 0.01 -0.02 0.06 0.03 0.00 0.08 93 19 0.10 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 237.1478 243.2819 244.5065 Red. masses -- 5.4157 4.7436 3.7676 Frc consts -- 0.1795 0.1654 0.1327 IR Inten -- 14.7140 1.8136 2.9999 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.02 0.00 -0.01 -0.03 0.03 0.00 2 6 -0.02 0.01 -0.02 -0.02 -0.01 0.00 0.05 -0.01 0.03 3 6 -0.01 0.02 -0.01 0.00 0.01 0.00 0.03 -0.05 0.02 4 6 0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 5 6 0.01 -0.03 0.01 0.02 -0.02 0.00 -0.03 0.04 -0.01 6 1 -0.02 0.01 0.01 -0.01 0.01 0.00 0.05 -0.03 -0.01 7 1 0.00 -0.02 0.03 0.00 -0.02 0.02 0.01 0.03 -0.07 8 1 0.01 -0.03 0.01 0.02 -0.04 0.00 -0.04 0.06 -0.01 9 1 -0.03 0.01 -0.03 -0.01 0.00 0.02 0.09 -0.01 0.03 10 8 0.00 -0.02 0.00 0.01 0.00 -0.02 -0.01 0.04 0.02 11 8 -0.04 0.00 -0.03 -0.08 -0.03 -0.03 0.12 0.04 0.07 12 8 -0.03 0.01 -0.04 0.02 -0.01 -0.03 0.05 -0.03 0.07 13 1 -0.03 -0.01 -0.09 0.03 -0.01 -0.08 0.06 0.01 0.16 14 8 0.00 -0.01 -0.03 0.00 -0.01 -0.04 -0.01 0.01 0.07 15 1 0.12 -0.11 -0.25 0.11 -0.12 -0.26 -0.23 0.22 0.50 16 6 0.01 0.01 0.03 0.00 0.02 0.01 -0.01 -0.02 -0.04 17 8 0.01 0.02 0.02 0.00 0.02 0.01 -0.01 -0.04 -0.03 18 8 0.01 0.01 0.05 0.00 0.00 0.05 -0.02 -0.02 -0.11 19 6 0.02 0.03 0.06 0.02 0.03 0.05 -0.04 -0.07 -0.11 20 1 0.03 0.01 0.09 0.03 0.00 0.08 -0.07 -0.01 -0.17 21 1 0.03 0.07 0.07 0.02 0.07 0.07 -0.06 -0.15 -0.13 22 1 0.02 0.03 0.04 0.02 0.03 0.04 -0.03 -0.06 -0.08 23 6 0.04 0.02 0.01 -0.02 0.00 0.02 0.01 -0.01 0.00 24 6 0.00 0.01 -0.07 -0.02 0.05 0.07 -0.01 -0.01 -0.02 25 6 -0.03 0.04 -0.04 0.00 -0.01 0.05 -0.01 0.00 -0.01 26 6 -0.03 0.02 -0.05 0.00 0.01 0.03 -0.01 -0.01 -0.01 27 6 -0.01 0.01 -0.03 -0.02 -0.02 0.02 0.02 0.02 0.00 28 1 -0.04 0.09 -0.07 0.06 -0.04 0.06 -0.02 0.00 -0.01 29 1 -0.01 0.05 -0.05 0.02 -0.03 0.08 -0.02 0.01 -0.02 30 1 -0.01 0.04 -0.06 0.01 0.03 0.00 -0.03 -0.04 0.02 31 1 0.00 0.01 -0.07 0.01 -0.06 0.02 -0.02 0.08 0.00 32 1 -0.06 -0.02 -0.16 -0.03 0.03 0.14 -0.01 -0.01 -0.05 33 8 0.05 -0.13 -0.01 -0.04 0.11 0.05 0.02 -0.03 -0.02 34 8 -0.02 0.10 -0.05 -0.01 0.06 0.02 -0.01 0.01 -0.01 35 8 -0.05 0.02 -0.05 -0.05 -0.08 0.05 0.02 0.04 -0.01 36 1 -0.26 -0.25 -0.06 -0.27 -0.37 0.03 0.06 0.10 -0.01 37 8 -0.06 -0.03 -0.10 0.08 -0.04 0.06 -0.10 0.04 -0.04 38 1 -0.08 -0.03 -0.07 0.14 0.08 0.06 -0.16 -0.02 -0.01 39 6 0.05 0.08 0.15 -0.01 -0.05 -0.07 0.00 0.00 0.02 40 8 0.04 0.01 0.20 0.00 -0.02 -0.09 -0.01 0.00 0.04 41 8 -0.02 0.09 0.20 0.03 -0.05 -0.10 -0.02 0.01 0.04 42 6 -0.02 0.04 -0.03 -0.02 0.01 -0.04 0.01 0.01 0.00 43 6 -0.02 -0.01 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.01 44 6 0.00 0.02 -0.02 0.00 0.02 0.00 -0.01 -0.01 0.01 45 6 0.01 0.04 -0.03 0.01 0.04 -0.01 0.00 0.00 0.00 46 6 -0.01 0.09 -0.07 -0.02 0.04 -0.04 0.00 0.01 0.00 47 1 0.05 0.06 0.05 0.05 0.02 0.01 0.01 0.01 0.00 48 1 -0.03 -0.01 -0.02 -0.03 -0.01 0.00 -0.01 -0.01 0.01 49 1 0.04 -0.02 -0.09 0.01 0.02 -0.02 0.01 0.00 0.00 50 1 0.00 0.10 -0.09 -0.02 0.01 -0.06 0.00 0.02 0.00 51 1 0.04 -0.04 -0.05 0.08 -0.05 -0.03 0.00 0.00 0.03 52 8 -0.10 -0.09 0.00 -0.12 -0.11 0.01 0.00 0.00 0.00 53 8 -0.04 0.07 0.00 -0.03 0.11 0.00 0.01 0.01 -0.01 54 8 0.09 -0.02 0.01 0.09 -0.02 0.04 0.00 -0.01 0.04 55 1 0.07 -0.07 0.05 0.07 -0.09 0.08 -0.02 -0.01 0.06 56 8 0.01 -0.02 0.07 0.05 0.01 0.03 0.00 0.00 0.01 57 1 0.03 0.03 0.13 0.01 0.04 0.03 -0.03 0.02 0.00 58 6 -0.02 0.00 -0.02 -0.01 0.00 -0.04 0.01 0.00 -0.01 59 8 0.03 -0.01 -0.01 0.05 -0.01 -0.03 0.01 -0.01 -0.01 60 8 -0.05 -0.01 0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 61 6 0.04 0.00 -0.01 0.07 -0.01 -0.04 0.02 0.01 0.00 62 1 0.04 0.00 -0.02 0.04 0.03 0.01 0.00 0.04 0.01 63 1 0.04 0.01 -0.01 0.05 -0.06 -0.07 0.02 -0.01 -0.01 64 1 0.03 -0.01 -0.01 0.14 0.03 -0.07 0.05 0.02 0.00 65 6 -0.01 0.01 -0.02 -0.01 -0.01 -0.04 -0.01 -0.02 -0.02 66 6 0.01 0.00 0.01 -0.02 0.03 -0.03 -0.04 0.04 -0.05 67 6 0.01 0.00 0.00 0.00 0.05 -0.02 0.00 0.07 -0.03 68 6 0.01 0.00 0.00 0.02 0.03 -0.01 0.02 0.03 -0.02 69 6 -0.01 0.02 -0.03 0.01 0.04 -0.04 0.02 0.02 -0.01 70 1 -0.04 0.02 -0.01 -0.07 0.00 -0.04 -0.03 -0.02 -0.02 71 1 0.01 0.00 0.00 -0.01 0.13 0.02 -0.01 0.17 0.02 72 1 0.01 -0.03 -0.01 0.06 0.01 -0.02 0.07 0.03 -0.02 73 1 0.00 0.02 -0.03 0.00 0.05 -0.03 0.01 0.04 0.01 74 1 0.01 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 -0.03 75 8 0.01 -0.01 0.01 0.02 -0.03 0.02 0.01 -0.02 0.01 76 8 0.01 0.02 0.02 -0.09 0.14 0.02 -0.13 0.15 0.01 77 1 0.01 0.03 0.03 -0.08 0.15 0.13 -0.13 0.15 0.13 78 8 -0.01 0.00 0.00 0.07 -0.04 0.07 0.11 -0.06 0.08 79 1 -0.01 0.00 0.01 0.19 -0.16 -0.04 0.27 -0.22 -0.06 80 8 0.01 0.00 0.02 -0.01 0.00 0.04 -0.02 -0.01 0.04 81 1 0.01 0.01 0.02 -0.02 0.02 0.04 -0.05 0.02 0.05 82 6 0.01 -0.02 0.00 0.01 -0.06 -0.02 0.00 -0.04 -0.02 83 8 0.00 -0.03 0.01 0.01 -0.09 0.00 0.00 -0.05 -0.01 84 8 0.01 -0.03 0.01 0.01 -0.09 -0.01 0.01 -0.05 -0.02 85 6 -0.01 -0.01 -0.02 0.01 -0.04 -0.06 0.01 -0.04 -0.04 86 1 -0.01 -0.02 -0.05 0.01 -0.07 -0.11 0.02 -0.05 -0.06 87 1 -0.01 0.03 -0.01 0.01 0.01 -0.05 0.01 -0.02 -0.03 88 1 -0.01 0.00 -0.04 0.01 -0.03 -0.08 0.02 -0.02 -0.04 89 6 0.04 -0.18 -0.01 -0.01 0.08 0.03 0.02 -0.02 0.00 90 1 0.04 -0.24 -0.09 -0.02 0.12 0.06 0.03 -0.04 0.00 91 1 0.10 -0.35 0.06 -0.05 0.17 -0.01 0.03 -0.04 0.00 92 1 -0.03 -0.09 -0.18 0.03 0.03 0.12 0.01 0.00 -0.03 93 19 0.03 -0.03 -0.03 0.01 0.01 0.02 -0.01 0.00 0.00 49 50 51 A A A Frequencies -- 245.3536 260.5504 271.5640 Red. masses -- 4.3631 5.2757 6.4553 Frc consts -- 0.1548 0.2110 0.2805 IR Inten -- 11.1966 7.2398 1.4866 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.01 -0.01 0.04 0.00 0.00 -0.01 0.00 2 6 -0.05 0.01 -0.04 0.01 -0.03 0.09 0.00 0.01 -0.01 3 6 -0.04 0.05 -0.02 0.04 -0.03 0.03 -0.01 0.01 -0.01 4 6 0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 5 6 0.02 -0.03 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 6 1 -0.06 0.03 0.01 0.04 0.00 0.01 -0.01 0.01 0.00 7 1 -0.01 -0.02 0.07 -0.02 -0.02 -0.01 0.00 0.00 0.00 8 1 0.03 -0.04 0.01 -0.01 -0.04 0.01 0.00 0.01 0.00 9 1 -0.10 0.01 -0.06 0.07 -0.01 0.16 -0.02 0.01 -0.02 10 8 0.00 -0.05 -0.01 -0.01 0.08 0.00 0.00 -0.01 0.00 11 8 -0.08 -0.02 -0.06 -0.09 -0.05 0.05 0.01 0.00 0.00 12 8 -0.09 0.05 -0.07 0.21 -0.08 -0.03 -0.03 0.02 0.00 13 1 -0.10 -0.01 -0.12 0.27 0.00 -0.10 -0.05 0.01 0.03 14 8 0.01 -0.01 -0.05 0.04 -0.01 -0.04 0.00 0.00 0.00 15 1 0.19 -0.17 -0.39 0.17 -0.09 -0.25 0.00 0.00 0.00 16 6 0.01 0.02 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 17 8 0.01 0.04 0.03 0.00 -0.02 0.00 0.00 0.00 0.00 18 8 0.02 0.02 0.10 -0.01 -0.02 -0.05 0.00 0.00 0.01 19 6 0.04 0.06 0.09 -0.03 -0.04 -0.07 0.00 0.00 0.00 20 1 0.06 0.01 0.15 -0.04 0.01 -0.13 0.00 0.00 0.01 21 1 0.05 0.13 0.11 -0.04 -0.11 -0.09 0.00 0.01 0.00 22 1 0.03 0.05 0.07 -0.02 -0.03 -0.04 0.00 0.00 0.00 23 6 0.00 0.01 -0.01 -0.09 0.06 0.04 0.00 0.00 -0.02 24 6 0.02 -0.03 -0.03 -0.08 0.01 0.00 0.00 -0.04 -0.03 25 6 0.01 0.01 -0.02 -0.06 0.03 0.01 0.00 -0.01 -0.03 26 6 0.02 0.01 -0.01 -0.05 0.00 0.04 0.01 -0.02 -0.01 27 6 0.00 -0.01 -0.01 -0.09 -0.02 0.05 0.00 -0.01 -0.01 28 1 -0.02 0.03 -0.04 -0.14 0.11 -0.03 -0.04 0.02 -0.04 29 1 0.01 0.02 -0.03 -0.04 0.00 0.04 -0.01 0.00 -0.05 30 1 0.02 0.02 -0.03 -0.04 0.02 0.02 -0.01 -0.03 0.00 31 1 0.02 -0.05 -0.01 -0.08 -0.04 0.03 0.00 0.00 0.00 32 1 0.05 -0.01 -0.05 -0.06 0.02 -0.04 0.01 -0.04 -0.07 33 8 0.01 -0.04 -0.02 -0.09 -0.07 0.06 0.01 -0.07 -0.03 34 8 0.03 -0.08 -0.01 -0.07 -0.01 0.00 0.00 -0.05 0.04 35 8 0.04 0.03 -0.03 -0.04 0.00 -0.08 0.02 0.02 -0.01 36 1 0.18 0.23 -0.02 0.02 0.16 -0.12 0.15 0.18 0.01 37 8 0.05 -0.01 0.00 0.08 -0.05 0.12 0.04 0.02 0.03 38 1 0.07 -0.04 -0.04 0.19 -0.03 0.03 0.06 0.04 0.02 39 6 0.01 0.03 0.01 0.06 0.14 0.02 0.00 0.03 0.00 40 8 0.00 0.02 0.02 0.14 0.09 -0.04 -0.01 0.03 0.00 41 8 0.00 0.03 0.02 0.11 0.13 -0.03 -0.01 0.03 0.00 42 6 0.01 -0.02 0.03 0.01 -0.02 0.01 0.05 -0.02 0.06 43 6 0.00 0.00 0.03 0.02 0.00 0.00 0.04 0.05 0.08 44 6 -0.02 -0.04 0.02 0.01 0.01 0.00 -0.01 -0.02 0.06 45 6 0.00 -0.05 0.01 0.00 0.00 0.02 -0.02 -0.02 0.07 46 6 0.02 -0.06 0.04 -0.02 -0.02 0.02 0.02 -0.04 0.08 47 1 -0.06 -0.03 -0.03 0.00 -0.03 -0.02 0.08 -0.06 0.01 48 1 0.03 -0.01 0.03 0.01 0.01 -0.01 0.00 -0.02 0.09 49 1 0.00 -0.02 0.04 -0.02 0.03 0.04 -0.01 0.02 0.11 50 1 0.02 -0.05 0.05 0.00 0.01 0.01 0.02 -0.01 0.10 51 1 -0.08 0.05 0.08 0.01 0.01 -0.01 0.12 0.03 0.11 52 8 0.11 0.11 -0.01 0.03 0.01 0.00 0.02 0.00 0.09 53 8 0.03 -0.08 -0.01 0.02 -0.02 0.00 0.03 0.15 0.07 54 8 -0.10 0.00 0.01 0.01 0.01 -0.01 -0.06 -0.01 -0.01 55 1 -0.11 0.07 0.01 0.03 0.00 -0.03 -0.02 0.04 -0.07 56 8 -0.02 -0.01 -0.05 0.03 0.02 -0.01 -0.09 0.04 -0.01 57 1 0.04 -0.07 -0.06 0.02 0.00 -0.04 -0.08 0.01 -0.03 58 6 0.01 0.00 0.03 0.01 0.00 0.00 0.06 0.00 -0.01 59 8 -0.04 0.01 0.02 -0.01 -0.01 -0.01 0.03 -0.01 -0.02 60 8 0.04 0.02 0.01 0.02 0.01 -0.01 0.08 -0.02 -0.07 61 6 -0.06 0.01 0.04 0.01 0.01 -0.01 0.05 -0.02 -0.05 62 1 -0.05 0.01 0.05 0.00 0.03 -0.01 0.01 0.02 0.00 63 1 -0.06 0.02 0.04 0.02 -0.01 -0.01 0.03 -0.10 -0.08 64 1 -0.05 0.01 0.05 0.03 0.01 -0.01 0.11 0.01 -0.09 65 6 0.00 -0.02 0.01 0.00 -0.01 0.01 -0.05 -0.04 -0.05 66 6 -0.04 0.03 -0.06 -0.01 0.00 -0.01 -0.02 0.03 0.03 67 6 0.00 0.07 -0.04 0.00 0.00 0.00 -0.02 0.04 0.06 68 6 0.02 0.04 -0.01 0.00 0.00 0.00 0.01 0.05 0.05 69 6 0.02 0.00 0.02 0.01 -0.01 0.01 -0.01 0.04 0.02 70 1 0.01 -0.03 0.00 0.02 -0.01 0.01 -0.04 -0.08 -0.07 71 1 -0.02 0.16 0.01 -0.01 0.00 0.00 -0.02 0.02 0.05 72 1 0.07 0.05 -0.01 0.00 0.01 0.01 -0.04 0.08 0.06 73 1 0.01 0.02 0.04 0.00 -0.01 0.01 -0.06 0.09 -0.01 74 1 -0.01 0.00 -0.03 -0.01 0.00 -0.01 -0.03 0.01 -0.03 75 8 0.00 -0.02 0.00 0.00 0.00 0.00 -0.07 0.03 -0.01 76 8 -0.14 0.12 -0.01 -0.01 0.00 -0.01 0.05 0.03 0.01 77 1 -0.14 0.12 0.11 -0.01 0.00 -0.01 0.01 -0.03 -0.06 78 8 0.12 -0.07 0.07 0.02 -0.01 0.00 -0.18 0.12 0.04 79 1 0.28 -0.23 -0.06 0.03 -0.02 -0.01 -0.30 0.21 0.13 80 8 -0.03 -0.02 0.03 -0.01 -0.01 -0.01 0.13 0.19 -0.01 81 1 -0.06 0.02 0.04 -0.01 -0.01 -0.01 0.18 0.18 -0.02 82 6 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.02 -0.13 -0.08 83 8 0.00 -0.01 -0.02 0.00 0.01 0.00 -0.02 -0.16 -0.05 84 8 0.00 -0.01 -0.02 0.00 0.01 0.00 0.00 -0.20 -0.07 85 6 0.01 -0.02 -0.01 0.00 0.00 0.01 0.05 -0.13 -0.12 86 1 0.02 -0.02 0.00 0.00 0.01 0.02 0.07 -0.18 -0.19 87 1 0.01 -0.04 -0.02 0.00 -0.01 0.01 0.07 -0.09 -0.12 88 1 0.02 -0.02 0.00 0.00 0.00 0.02 0.07 -0.07 -0.11 89 6 -0.01 -0.03 -0.02 -0.12 -0.09 -0.06 -0.03 -0.01 -0.04 90 1 -0.02 -0.04 -0.05 -0.29 0.01 -0.22 -0.04 -0.01 -0.06 91 1 0.00 -0.08 0.00 -0.13 -0.27 0.07 -0.02 -0.05 -0.02 92 1 -0.03 -0.02 -0.06 -0.17 -0.15 -0.04 -0.04 0.00 -0.06 93 19 0.00 0.00 -0.01 -0.04 -0.01 -0.01 -0.01 0.00 -0.01 52 53 54 A A A Frequencies -- 276.4577 278.4230 281.6174 Red. masses -- 1.5559 4.9061 2.4437 Frc consts -- 0.0701 0.2241 0.1142 IR Inten -- 7.9627 3.5862 4.2047 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 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 0.00 3 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.02 -0.02 0.01 4 6 0.00 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 6 1 -0.01 0.01 0.01 -0.01 0.01 0.01 0.02 -0.02 0.00 7 1 0.00 0.00 0.02 -0.01 0.00 0.02 0.01 0.00 -0.01 8 1 0.01 -0.01 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 9 1 -0.03 0.01 0.01 -0.02 0.01 0.04 0.05 -0.02 -0.01 10 8 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 0.00 0.00 11 8 0.00 -0.02 0.01 -0.02 -0.03 0.01 -0.01 0.04 -0.02 12 8 -0.03 0.02 0.00 0.01 0.01 -0.01 0.05 -0.03 0.00 13 1 -0.03 -0.01 -0.04 0.01 -0.01 -0.06 0.07 -0.01 -0.01 14 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 15 1 0.02 -0.01 -0.03 0.04 -0.02 -0.06 -0.03 0.01 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 6 -0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 0.02 24 6 0.00 -0.03 0.00 0.01 -0.03 0.01 -0.01 0.07 0.01 25 6 0.03 -0.03 0.03 0.03 -0.04 0.03 -0.05 0.07 -0.02 26 6 0.02 -0.03 0.02 0.01 -0.03 0.02 -0.03 0.06 -0.02 27 6 0.02 -0.02 0.01 0.01 -0.02 0.01 -0.03 0.04 -0.01 28 1 -0.03 0.02 -0.03 -0.02 0.01 -0.01 0.05 -0.03 0.05 29 1 0.03 -0.02 0.02 0.02 -0.03 0.02 -0.03 0.05 0.01 30 1 0.01 -0.04 0.03 0.00 -0.04 0.03 0.00 0.09 -0.04 31 1 0.02 -0.03 0.03 0.02 -0.04 0.02 -0.03 0.05 -0.03 32 1 -0.01 -0.04 0.00 -0.01 -0.03 0.04 0.05 0.10 0.00 33 8 -0.01 -0.04 0.00 -0.01 -0.01 0.01 0.00 0.07 0.01 34 8 0.00 -0.02 -0.01 0.01 0.00 -0.04 0.01 -0.01 0.01 35 8 0.08 0.04 0.04 0.04 -0.01 0.05 -0.07 0.01 -0.09 36 1 0.06 0.00 0.04 0.08 0.01 0.07 -0.17 -0.04 -0.13 37 8 -0.06 0.00 -0.02 -0.05 0.00 -0.01 0.04 -0.01 -0.01 38 1 -0.12 -0.03 0.02 -0.11 -0.07 0.00 0.10 0.01 -0.05 39 6 -0.01 0.03 -0.01 0.00 0.02 -0.01 0.01 -0.05 0.03 40 8 0.00 0.03 -0.02 0.01 0.02 -0.03 0.01 -0.05 0.04 41 8 0.00 0.03 -0.03 0.01 0.02 -0.03 0.01 -0.05 0.04 42 6 -0.01 -0.01 0.02 0.00 0.01 0.00 -0.01 -0.02 0.00 43 6 0.00 -0.01 -0.01 -0.05 -0.05 -0.06 -0.01 -0.02 -0.01 44 6 0.00 0.01 -0.01 -0.01 0.00 -0.03 0.00 -0.03 -0.01 45 6 -0.01 0.02 0.01 0.01 0.03 -0.04 0.02 -0.04 -0.02 46 6 -0.01 0.00 0.01 0.00 0.03 -0.02 0.02 -0.03 -0.01 47 1 0.00 -0.01 0.02 -0.03 0.03 0.01 -0.04 -0.01 0.01 48 1 -0.02 0.00 -0.02 -0.04 0.00 -0.07 0.03 -0.01 0.01 49 1 -0.02 0.01 0.00 -0.01 0.00 -0.08 0.02 -0.02 -0.01 50 1 -0.02 0.01 0.02 -0.01 0.03 -0.01 0.02 -0.04 -0.02 51 1 0.01 -0.02 -0.02 -0.13 -0.02 -0.05 -0.04 0.00 0.00 52 8 -0.01 -0.02 0.02 0.05 0.04 -0.04 0.02 0.02 -0.01 53 8 0.01 -0.01 -0.01 -0.01 -0.16 -0.15 0.00 -0.05 -0.03 54 8 0.03 0.00 0.00 0.08 -0.01 0.14 -0.04 -0.01 -0.01 55 1 0.04 -0.03 0.00 0.00 -0.12 0.26 -0.05 0.03 0.01 56 8 -0.01 0.00 0.04 0.04 -0.03 0.06 0.06 -0.02 -0.07 57 1 -0.05 0.04 0.04 -0.01 0.03 0.08 0.16 -0.10 -0.05 58 6 -0.02 0.01 0.00 -0.01 0.00 0.01 -0.02 -0.01 0.02 59 8 -0.02 0.02 0.00 -0.03 0.01 0.01 -0.03 0.02 0.03 60 8 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.03 61 6 0.04 0.02 -0.03 -0.05 -0.01 0.00 -0.05 0.02 0.04 62 1 -0.21 0.28 0.34 0.07 -0.13 -0.17 -0.26 0.22 0.40 63 1 -0.15 -0.43 -0.26 0.05 0.18 0.11 -0.24 -0.36 -0.18 64 1 0.52 0.23 -0.23 -0.27 -0.09 0.07 0.38 0.19 -0.12 65 6 0.00 0.00 0.00 -0.02 0.02 -0.03 -0.01 0.00 0.00 66 6 0.00 0.00 0.00 0.04 0.01 -0.01 0.01 0.00 0.00 67 6 0.00 -0.01 -0.01 0.05 0.01 -0.05 0.01 0.01 -0.01 68 6 0.00 0.00 -0.01 0.08 -0.01 -0.10 0.02 0.01 -0.02 69 6 0.00 0.00 -0.01 -0.02 0.02 -0.10 -0.01 0.00 -0.01 70 1 0.00 0.01 0.01 -0.04 0.04 -0.02 -0.01 0.00 0.00 71 1 0.00 -0.01 -0.01 0.11 0.06 -0.03 0.03 0.01 0.00 72 1 0.00 -0.01 -0.01 0.17 -0.12 -0.14 0.03 -0.01 -0.03 73 1 0.00 0.00 -0.01 -0.02 0.04 -0.04 -0.01 0.02 0.00 74 1 0.00 0.00 0.00 0.08 -0.05 0.00 0.01 -0.01 0.00 75 8 0.01 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 76 8 0.00 -0.01 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.05 0.00 0.06 0.00 -0.01 0.00 78 8 0.00 -0.01 0.00 -0.17 -0.02 0.06 -0.05 0.01 0.02 79 1 0.00 -0.01 -0.01 -0.30 -0.04 0.09 -0.10 0.01 0.03 80 8 -0.01 -0.01 0.00 0.18 0.10 0.18 0.05 0.06 0.04 81 1 -0.06 -0.06 0.00 0.10 0.29 0.23 -0.02 0.03 0.06 82 6 0.00 0.01 0.01 -0.04 0.01 -0.01 0.00 -0.01 -0.01 83 8 0.00 0.01 0.00 -0.03 0.00 0.01 0.00 -0.01 -0.01 84 8 0.00 0.01 0.00 -0.04 0.01 -0.01 0.01 -0.02 -0.01 85 6 0.00 0.01 0.01 0.02 0.01 0.01 -0.01 -0.01 -0.01 86 1 -0.01 0.01 0.02 0.04 -0.01 -0.01 -0.01 -0.01 -0.01 87 1 -0.01 0.01 0.01 0.04 0.00 0.00 -0.01 0.00 -0.01 88 1 -0.01 0.00 0.01 0.04 0.04 0.03 -0.01 -0.01 -0.01 89 6 -0.03 0.01 -0.03 -0.03 0.01 -0.02 0.05 -0.02 0.06 90 1 -0.05 0.02 -0.05 -0.05 0.03 -0.04 0.08 -0.03 0.09 91 1 -0.03 -0.02 -0.02 -0.03 0.00 -0.01 0.05 0.03 0.03 92 1 -0.04 0.00 -0.03 -0.03 0.00 -0.01 0.07 -0.01 0.07 93 19 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 291.3868 297.5565 308.2603 Red. masses -- 4.9864 2.7694 2.9091 Frc consts -- 0.2494 0.1445 0.1629 IR Inten -- 12.5634 23.6622 46.7863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.04 -0.01 -0.05 -0.03 -0.01 0.04 2 6 -0.02 -0.01 0.02 0.05 0.01 -0.06 -0.02 0.00 0.01 3 6 0.00 0.01 0.01 0.01 -0.04 -0.05 -0.01 0.03 0.01 4 6 0.00 0.01 0.02 0.01 -0.04 -0.05 -0.01 0.02 0.02 5 6 -0.01 0.00 0.02 0.03 0.01 -0.08 -0.02 0.00 0.04 6 1 -0.02 0.02 0.02 0.05 -0.07 -0.06 -0.03 0.05 0.02 7 1 -0.01 0.00 0.03 0.03 -0.01 -0.08 -0.02 0.01 0.03 8 1 -0.01 -0.03 0.03 0.03 0.09 -0.09 -0.03 -0.03 0.04 9 1 -0.02 0.01 0.05 0.04 -0.02 -0.12 -0.03 0.01 0.03 10 8 -0.02 0.03 0.00 0.07 -0.08 -0.02 -0.04 0.03 0.01 11 8 -0.03 -0.04 0.01 0.08 0.08 -0.03 0.00 -0.04 0.01 12 8 0.03 0.00 -0.01 -0.09 -0.01 0.02 0.00 0.04 0.01 13 1 0.04 -0.03 -0.17 -0.16 0.15 0.67 0.02 -0.10 -0.41 14 8 0.02 0.00 -0.01 -0.05 0.01 0.01 0.02 0.00 0.01 15 1 0.05 -0.02 -0.06 -0.14 0.04 0.14 0.05 0.00 -0.02 16 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.02 17 8 0.00 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 18 8 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.01 19 6 -0.01 -0.01 -0.02 0.02 0.02 0.05 0.00 -0.01 -0.02 20 1 -0.01 0.01 -0.03 0.04 -0.02 0.09 -0.02 0.01 -0.04 21 1 -0.01 -0.03 -0.02 0.01 0.09 0.07 0.00 -0.04 -0.03 22 1 -0.01 -0.01 -0.01 0.02 0.02 0.04 -0.01 -0.01 -0.02 23 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.05 0.00 -0.03 24 6 0.01 0.00 0.00 -0.04 0.00 0.02 0.02 -0.01 -0.03 25 6 0.03 -0.02 0.02 -0.03 0.01 0.02 -0.04 -0.02 -0.09 26 6 0.01 -0.01 0.01 -0.02 0.01 0.03 0.00 -0.04 -0.07 27 6 0.01 -0.02 0.01 -0.02 0.04 0.02 0.01 -0.04 -0.05 28 1 0.00 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 -0.03 29 1 0.03 -0.01 0.02 -0.02 0.00 0.04 -0.11 -0.01 -0.12 30 1 0.01 -0.02 0.02 -0.02 0.03 0.00 -0.03 -0.08 -0.02 31 1 0.03 -0.04 0.01 -0.06 0.08 0.05 0.01 -0.01 -0.11 32 1 -0.01 -0.01 0.03 -0.04 0.00 0.00 0.05 0.00 0.00 33 8 0.00 0.01 0.00 -0.04 -0.04 0.04 0.05 0.07 -0.07 34 8 0.01 0.02 -0.03 -0.04 -0.01 0.02 0.02 -0.05 0.04 35 8 0.04 0.01 0.03 -0.03 -0.02 -0.02 -0.10 -0.04 -0.01 36 1 -0.11 -0.21 0.03 0.16 0.26 -0.03 0.37 0.49 0.07 37 8 -0.06 -0.01 -0.04 0.07 -0.03 0.08 0.07 0.08 0.04 38 1 -0.13 -0.01 0.01 0.15 -0.08 -0.02 0.14 0.08 -0.01 39 6 0.00 0.00 -0.01 -0.01 0.03 0.01 0.02 -0.02 0.01 40 8 0.00 0.00 -0.01 0.01 0.03 0.00 0.00 -0.01 0.02 41 8 0.00 0.00 -0.02 0.00 0.02 0.03 0.01 -0.02 0.03 42 6 0.01 0.01 -0.01 -0.02 -0.01 0.01 -0.03 -0.02 0.03 43 6 -0.01 -0.03 -0.04 0.00 -0.01 -0.02 -0.01 0.00 0.00 44 6 0.03 0.03 -0.05 0.00 0.03 -0.01 -0.01 0.02 0.00 45 6 0.01 0.02 -0.04 -0.02 0.02 0.02 -0.02 0.02 0.03 46 6 0.01 0.03 -0.03 -0.03 -0.01 0.02 -0.01 -0.02 0.05 47 1 0.00 0.02 0.02 -0.01 -0.02 -0.01 -0.01 -0.03 0.01 48 1 0.02 0.03 -0.07 -0.03 0.02 -0.03 -0.03 0.01 0.00 49 1 0.00 -0.01 -0.06 -0.05 0.04 0.02 -0.06 0.03 0.04 50 1 0.01 0.04 -0.03 -0.03 -0.01 0.02 -0.03 -0.05 0.05 51 1 -0.08 -0.02 -0.13 -0.02 -0.01 -0.06 0.01 -0.01 -0.03 52 8 0.01 -0.01 -0.03 -0.01 -0.02 0.00 -0.04 -0.04 0.03 53 8 -0.05 -0.12 0.05 -0.01 -0.05 -0.01 -0.01 -0.01 0.00 54 8 0.01 0.03 -0.10 0.04 0.01 -0.01 0.03 0.00 -0.01 55 1 0.06 0.04 -0.17 0.08 -0.04 -0.05 0.07 -0.04 -0.07 56 8 0.00 -0.01 0.01 0.04 0.01 0.03 -0.01 0.01 0.05 57 1 -0.01 0.02 0.03 -0.09 0.05 -0.04 -0.13 0.07 0.00 58 6 0.00 0.00 0.01 -0.01 0.00 0.00 -0.03 0.01 -0.01 59 8 0.00 0.01 0.01 -0.01 0.00 -0.01 -0.02 0.01 -0.01 60 8 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.03 0.01 -0.02 61 6 -0.04 -0.01 0.02 0.04 0.01 -0.04 0.09 0.01 -0.09 62 1 0.00 -0.06 -0.03 0.03 0.02 -0.06 0.08 0.05 -0.13 63 1 -0.02 0.07 0.05 0.07 -0.02 -0.02 0.15 -0.05 -0.05 64 1 -0.12 -0.04 0.05 0.04 0.02 -0.06 0.10 0.04 -0.13 65 6 -0.04 -0.03 0.08 -0.01 0.00 0.02 0.00 0.00 0.02 66 6 -0.06 0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.03 67 6 -0.03 0.01 0.05 -0.01 -0.01 -0.01 -0.01 -0.03 -0.04 68 6 -0.05 0.04 0.08 0.00 -0.01 0.00 0.00 -0.02 -0.02 69 6 -0.09 -0.04 0.09 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 70 1 0.02 -0.04 0.07 0.00 0.01 0.02 0.00 0.02 0.02 71 1 -0.07 -0.02 0.03 -0.01 -0.01 -0.01 -0.02 -0.02 -0.03 72 1 -0.08 0.07 0.09 0.01 -0.01 0.00 0.02 -0.02 -0.02 73 1 -0.10 -0.02 0.12 -0.02 -0.02 0.01 -0.01 -0.03 -0.01 74 1 -0.07 0.01 -0.03 0.00 -0.01 -0.01 0.00 -0.01 -0.02 75 8 -0.11 0.05 0.01 -0.02 0.00 0.00 0.01 -0.02 0.00 76 8 0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.02 -0.02 77 1 0.01 -0.02 -0.07 -0.01 0.01 0.01 -0.02 0.05 0.03 78 8 0.09 0.03 -0.02 0.00 -0.02 0.00 -0.04 -0.06 -0.01 79 1 0.20 0.05 -0.04 0.03 -0.04 -0.02 0.02 -0.10 -0.05 80 8 0.03 0.15 0.07 0.03 0.03 0.03 0.04 0.02 0.02 81 1 0.02 0.12 0.06 0.03 0.07 0.04 0.06 0.06 0.02 82 6 0.13 -0.02 0.01 0.03 0.01 0.01 0.03 0.02 0.02 83 8 0.14 0.00 -0.04 0.04 0.02 0.00 0.03 0.04 0.01 84 8 0.20 -0.10 -0.10 0.05 0.00 -0.01 0.04 0.02 0.00 85 6 -0.19 -0.02 -0.01 -0.05 0.02 0.02 -0.05 0.04 0.03 86 1 -0.29 0.12 0.10 -0.08 0.05 0.05 -0.07 0.07 0.06 87 1 -0.28 0.06 0.06 -0.07 0.03 0.03 -0.07 0.05 0.05 88 1 -0.28 -0.22 -0.16 -0.07 -0.04 -0.02 -0.07 -0.02 -0.01 89 6 0.00 0.01 0.00 -0.03 -0.01 -0.03 0.02 -0.02 0.02 90 1 -0.01 0.02 0.01 -0.05 -0.01 -0.07 0.03 -0.03 0.02 91 1 -0.01 0.02 0.00 -0.02 -0.06 -0.01 0.02 -0.01 0.01 92 1 0.00 0.00 0.02 -0.04 -0.01 -0.05 0.02 -0.01 0.00 93 19 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 58 59 60 A A A Frequencies -- 313.1720 315.9253 319.2340 Red. masses -- 2.4718 2.6302 2.1492 Frc consts -- 0.1428 0.1547 0.1290 IR Inten -- 20.8055 26.4988 64.1556 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 0.03 -0.01 0.00 0.02 2 6 0.00 0.01 0.00 -0.02 0.00 0.02 -0.03 0.00 0.01 3 6 0.00 0.02 -0.01 -0.02 0.02 -0.02 -0.02 -0.01 0.00 4 6 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.02 0.02 5 6 0.00 0.01 0.00 -0.01 0.01 0.02 -0.01 -0.01 0.04 6 1 0.01 0.01 -0.01 -0.04 0.00 0.01 -0.06 -0.02 0.04 7 1 0.00 0.00 -0.01 -0.02 0.00 0.02 -0.02 0.00 0.05 8 1 -0.01 0.02 -0.01 -0.03 -0.02 0.02 -0.01 -0.06 0.04 9 1 -0.04 0.02 0.02 -0.07 0.03 0.06 0.00 0.00 0.03 10 8 0.00 0.00 0.01 -0.03 0.03 0.02 -0.04 0.04 0.00 11 8 0.05 -0.05 0.03 0.04 -0.08 0.05 -0.06 0.00 0.00 12 8 -0.07 0.04 0.01 -0.07 0.01 -0.06 0.07 -0.07 -0.10 13 1 -0.10 -0.01 0.01 -0.12 0.25 0.74 0.06 0.31 0.83 14 8 0.00 0.01 0.00 0.02 0.02 -0.01 0.03 0.00 -0.02 15 1 0.00 0.00 -0.01 0.07 -0.01 -0.08 0.07 -0.02 -0.08 16 6 0.01 0.00 0.01 0.01 -0.01 0.02 0.01 0.00 0.01 17 8 0.01 0.00 0.01 0.02 0.00 0.02 0.01 0.00 0.01 18 8 0.01 0.00 0.00 0.02 0.01 0.01 0.01 0.00 0.01 19 6 0.00 -0.01 -0.01 -0.01 -0.02 -0.03 0.00 -0.01 -0.01 20 1 -0.01 0.00 -0.02 -0.03 0.02 -0.06 -0.01 0.01 -0.03 21 1 0.00 -0.02 -0.02 0.00 -0.07 -0.05 -0.01 -0.03 -0.02 22 1 0.00 -0.01 -0.01 0.00 -0.02 -0.03 0.00 -0.01 -0.01 23 6 0.02 0.00 -0.01 0.01 0.00 -0.01 0.00 0.01 0.01 24 6 -0.05 0.02 0.00 -0.02 0.02 -0.01 0.04 -0.01 -0.01 25 6 -0.03 -0.02 -0.03 -0.03 -0.05 -0.06 0.03 0.02 0.01 26 6 0.00 -0.07 0.00 -0.01 -0.09 -0.03 0.01 0.04 0.00 27 6 0.02 -0.06 -0.01 0.01 -0.08 -0.02 0.00 0.03 0.01 28 1 0.03 0.02 -0.04 0.06 0.00 -0.03 -0.01 -0.01 0.03 29 1 -0.04 -0.04 -0.02 -0.09 -0.06 -0.08 0.05 0.03 0.01 30 1 -0.01 -0.10 0.03 -0.03 -0.14 0.02 0.02 0.06 -0.02 31 1 0.00 -0.03 -0.03 0.00 -0.05 -0.07 0.02 -0.01 0.01 32 1 -0.06 0.01 -0.01 -0.01 0.02 0.06 0.05 0.01 -0.02 33 8 0.01 0.03 -0.01 0.00 0.12 -0.05 0.01 -0.01 0.00 34 8 -0.06 0.03 0.09 -0.01 0.02 -0.01 0.04 -0.03 -0.03 35 8 0.06 0.10 -0.05 -0.04 -0.01 0.02 0.02 0.01 0.00 36 1 -0.36 -0.42 -0.09 0.04 0.03 0.06 -0.06 -0.09 -0.01 37 8 -0.02 -0.03 0.02 0.00 0.03 0.04 -0.02 0.00 -0.05 38 1 -0.03 0.31 0.19 0.01 0.16 0.09 -0.05 -0.08 -0.06 39 6 0.01 0.02 0.00 0.01 0.00 0.01 -0.01 -0.02 0.00 40 8 0.02 0.02 0.00 0.03 0.02 0.00 -0.01 -0.03 0.01 41 8 0.02 0.02 -0.01 0.08 -0.02 0.05 -0.02 -0.01 -0.02 42 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.01 0.02 43 6 -0.01 0.01 0.02 0.00 -0.02 -0.02 0.00 0.02 0.03 44 6 -0.01 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 0.02 45 6 -0.01 -0.02 0.03 0.01 0.00 -0.02 0.00 0.00 0.01 46 6 -0.02 -0.04 0.03 0.00 0.01 -0.02 0.02 0.00 0.01 47 1 0.02 -0.03 0.00 -0.01 0.02 -0.01 0.01 -0.01 0.02 48 1 -0.01 0.00 0.04 0.01 0.00 -0.03 0.00 0.00 0.04 49 1 -0.03 0.01 0.06 0.01 0.00 -0.02 0.01 -0.01 0.01 50 1 -0.01 -0.03 0.02 0.00 0.02 -0.03 0.01 0.00 0.02 51 1 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.02 0.01 0.02 52 8 -0.02 -0.02 0.04 0.02 0.01 -0.04 -0.02 -0.01 0.04 53 8 0.00 0.00 0.02 0.00 -0.02 -0.02 -0.01 0.03 0.04 54 8 -0.03 -0.01 -0.06 0.01 0.00 0.03 -0.02 0.00 -0.04 55 1 0.02 0.01 -0.13 -0.03 0.00 0.09 0.02 0.02 -0.09 56 8 0.08 0.02 -0.07 0.01 -0.02 -0.01 -0.04 0.01 0.01 57 1 0.52 -0.24 0.06 -0.16 0.07 -0.08 0.00 0.00 0.04 58 6 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 59 8 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 0.00 60 8 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 61 6 0.01 -0.01 -0.01 -0.03 0.00 0.04 0.03 0.00 -0.03 62 1 0.05 -0.04 -0.07 -0.07 0.03 0.11 0.05 -0.01 -0.08 63 1 0.05 0.06 0.03 -0.09 -0.04 -0.02 0.07 0.01 0.00 64 1 -0.06 -0.03 0.01 0.04 0.02 0.03 -0.01 -0.01 -0.04 65 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 66 6 0.00 -0.01 -0.03 0.00 0.01 0.03 0.00 -0.01 -0.03 67 6 0.00 -0.02 -0.04 0.01 0.03 0.04 -0.01 -0.03 -0.04 68 6 0.01 -0.02 -0.01 -0.01 0.02 0.01 0.01 -0.02 0.00 69 6 0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.02 0.02 70 1 0.01 0.00 0.01 -0.01 0.00 -0.02 0.02 0.00 0.01 71 1 -0.01 0.00 -0.03 0.03 0.01 0.03 -0.03 -0.01 -0.03 72 1 0.03 -0.01 -0.01 -0.02 0.00 0.00 0.02 0.00 0.01 73 1 0.01 -0.03 0.00 0.00 0.03 0.00 0.01 -0.04 0.01 74 1 0.01 -0.01 -0.02 -0.01 0.01 0.02 0.01 -0.01 -0.02 75 8 0.01 -0.02 -0.01 -0.01 0.03 0.01 0.02 -0.02 -0.01 76 8 -0.04 0.02 -0.02 0.04 -0.02 0.02 -0.04 0.02 -0.02 77 1 -0.03 0.03 0.03 0.03 -0.04 -0.03 -0.03 0.04 0.04 78 8 -0.05 -0.05 0.00 0.05 0.06 0.00 -0.06 -0.06 0.00 79 1 -0.04 -0.08 -0.02 0.01 0.09 0.03 -0.01 -0.09 -0.03 80 8 0.05 0.01 0.00 -0.05 -0.02 0.00 0.05 0.02 -0.01 81 1 0.03 0.01 0.01 -0.06 -0.03 0.00 0.06 0.01 -0.01 82 6 0.01 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 0.01 83 8 0.01 0.03 0.01 -0.01 -0.03 -0.01 0.01 0.02 0.01 84 8 0.00 0.02 0.01 -0.01 -0.02 -0.01 0.01 0.03 0.01 85 6 -0.01 0.02 0.02 0.02 -0.02 -0.02 -0.01 0.02 0.02 86 1 -0.02 0.03 0.03 0.03 -0.04 -0.04 -0.02 0.03 0.03 87 1 -0.02 0.02 0.02 0.03 -0.02 -0.03 -0.01 0.01 0.02 88 1 -0.02 0.01 0.01 0.03 0.00 -0.01 -0.02 0.00 0.01 89 6 -0.01 -0.01 -0.01 -0.02 -0.03 -0.02 0.03 0.01 0.02 90 1 -0.03 0.01 -0.03 -0.06 -0.02 -0.06 0.05 0.00 0.05 91 1 -0.01 -0.03 0.00 -0.02 -0.08 0.01 0.02 0.05 0.00 92 1 -0.02 -0.01 -0.01 -0.04 -0.04 -0.03 0.04 0.01 0.03 93 19 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 61 62 63 A A A Frequencies -- 322.1397 326.7004 330.7314 Red. masses -- 4.6891 2.9802 2.9917 Frc consts -- 0.2867 0.1874 0.1928 IR Inten -- 21.5407 30.0250 59.9114 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 0.01 -0.02 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.03 6 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.03 -0.01 -0.02 7 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.02 8 1 0.00 0.00 0.00 -0.01 -0.02 0.02 0.02 0.03 -0.03 9 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 8 0.00 0.00 0.00 -0.02 0.01 0.00 0.03 -0.02 -0.01 11 8 0.00 -0.01 0.00 -0.02 0.01 -0.01 0.01 0.02 0.00 12 8 0.00 0.00 -0.01 0.03 -0.02 -0.02 -0.01 0.00 0.03 13 1 -0.01 0.03 0.07 0.04 0.07 0.16 -0.01 -0.08 -0.17 14 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 15 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 -0.01 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 -0.01 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.02 21 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 6 0.00 0.00 -0.01 0.02 0.01 0.00 -0.04 0.00 0.02 24 6 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.04 0.02 25 6 0.00 0.00 0.00 -0.02 0.02 -0.02 0.00 0.02 0.01 26 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.02 0.01 27 6 0.00 -0.01 0.00 0.00 0.02 -0.01 -0.02 0.01 0.02 28 1 -0.01 0.00 -0.01 0.01 0.01 0.00 0.00 -0.03 0.05 29 1 0.00 0.00 0.00 -0.01 0.02 -0.01 0.03 0.01 0.03 30 1 0.00 -0.01 0.01 0.00 0.02 -0.02 0.00 0.03 -0.01 31 1 0.00 0.00 0.00 0.01 0.02 -0.03 -0.02 0.01 0.04 32 1 -0.02 -0.02 -0.02 0.04 0.01 -0.05 0.11 0.09 0.09 33 8 0.01 -0.04 0.00 0.03 -0.03 0.00 -0.06 0.13 0.00 34 8 0.00 0.02 0.03 0.01 -0.05 0.08 0.04 -0.11 -0.10 35 8 0.00 -0.01 0.00 0.03 0.07 -0.06 0.05 0.07 -0.03 36 1 0.03 0.04 0.00 -0.05 0.01 -0.09 -0.34 -0.41 -0.07 37 8 0.00 0.00 0.01 0.02 -0.01 0.00 -0.04 -0.03 -0.04 38 1 0.01 -0.03 -0.01 0.03 0.05 0.01 -0.07 0.15 0.08 39 6 0.00 0.01 -0.01 0.00 0.00 -0.01 0.01 -0.02 0.02 40 8 -0.01 0.01 -0.01 -0.01 -0.03 0.01 0.03 0.01 -0.01 41 8 -0.01 0.01 -0.01 -0.05 0.02 -0.05 0.10 -0.06 0.09 42 6 0.04 0.02 -0.03 -0.04 -0.04 0.03 -0.02 -0.05 0.04 43 6 0.00 0.05 0.03 0.01 -0.03 -0.04 0.04 0.00 0.01 44 6 -0.03 -0.05 0.05 0.00 0.00 -0.02 0.02 -0.01 0.01 45 6 0.01 -0.04 0.00 -0.03 0.01 0.03 0.00 0.00 0.02 46 6 0.02 0.00 -0.01 -0.02 -0.06 0.06 0.01 -0.04 0.02 47 1 0.03 0.01 -0.05 -0.06 -0.05 0.00 -0.06 -0.05 0.01 48 1 -0.01 -0.05 0.08 -0.01 0.01 -0.07 0.02 -0.01 0.00 49 1 0.04 -0.03 0.01 -0.09 0.00 0.02 0.01 0.02 0.04 50 1 0.02 0.00 0.00 -0.03 -0.10 0.05 0.02 -0.02 0.03 51 1 0.08 0.06 0.16 0.03 -0.03 -0.02 0.06 0.00 0.03 52 8 0.02 0.06 0.00 0.02 -0.02 -0.02 0.04 0.01 0.00 53 8 0.04 0.19 -0.07 0.04 -0.02 -0.09 0.04 0.05 0.00 54 8 -0.01 -0.04 0.17 0.05 0.00 0.09 0.00 0.00 0.05 55 1 -0.13 -0.04 0.32 0.00 -0.07 0.17 -0.02 0.01 0.08 56 8 -0.02 -0.02 -0.03 -0.05 0.02 0.02 -0.07 0.00 0.04 57 1 -0.01 -0.03 -0.04 0.59 -0.25 0.30 -0.46 0.20 -0.10 58 6 0.07 -0.01 -0.01 -0.05 0.00 0.01 -0.04 -0.01 0.02 59 8 0.06 -0.03 -0.01 -0.06 0.02 0.01 -0.06 0.03 0.02 60 8 0.07 -0.02 -0.01 -0.03 0.01 -0.01 0.00 0.01 -0.01 61 6 -0.07 -0.02 0.11 0.07 0.03 -0.10 0.05 0.02 -0.08 62 1 -0.12 -0.01 0.25 0.13 0.01 -0.25 0.11 -0.02 -0.24 63 1 -0.21 -0.02 0.01 0.22 0.05 0.02 0.19 0.06 0.04 64 1 0.02 -0.03 0.15 -0.04 0.02 -0.12 -0.08 0.00 -0.09 65 6 -0.05 0.04 -0.03 -0.03 0.01 -0.01 -0.01 0.00 0.00 66 6 -0.02 -0.05 -0.03 -0.01 0.00 0.04 -0.01 -0.01 -0.01 67 6 -0.04 -0.06 -0.05 0.01 0.04 0.05 -0.02 -0.01 -0.01 68 6 -0.06 0.00 -0.06 -0.03 0.03 -0.01 -0.01 0.00 0.00 69 6 -0.01 0.09 -0.13 0.00 0.04 -0.06 0.01 0.02 -0.02 70 1 -0.19 0.09 0.00 -0.07 0.02 -0.01 -0.03 0.00 0.00 71 1 -0.01 -0.06 -0.06 0.04 0.02 0.03 -0.02 -0.01 0.00 72 1 -0.06 -0.06 -0.09 -0.04 -0.03 -0.04 -0.02 -0.01 0.00 73 1 -0.03 0.08 -0.22 -0.02 0.07 -0.07 0.00 0.02 -0.05 74 1 -0.04 -0.02 -0.05 -0.02 0.01 0.02 -0.02 0.00 -0.02 75 8 0.03 -0.09 0.03 -0.03 0.02 0.02 0.00 -0.02 0.00 76 8 0.03 -0.03 -0.03 0.06 -0.04 0.02 0.00 0.00 -0.01 77 1 0.03 -0.03 -0.06 0.05 -0.06 -0.07 -0.02 -0.04 -0.03 78 8 -0.04 -0.08 -0.04 0.08 0.07 0.00 -0.01 -0.01 -0.01 79 1 -0.03 -0.10 -0.06 0.02 0.11 0.04 0.00 -0.01 -0.01 80 8 -0.06 0.02 0.01 -0.09 -0.03 0.03 -0.01 0.00 0.00 81 1 -0.07 0.09 0.03 -0.06 0.05 0.03 0.04 0.05 0.00 82 6 0.06 0.02 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 83 8 0.09 0.06 0.05 0.00 -0.01 0.00 0.01 0.01 0.01 84 8 0.11 -0.08 -0.03 0.01 -0.05 -0.03 0.01 -0.01 -0.01 85 6 -0.14 0.09 0.05 -0.02 0.00 -0.01 -0.02 0.01 0.01 86 1 -0.22 0.17 0.10 -0.03 0.00 -0.01 -0.03 0.03 0.02 87 1 -0.22 0.17 0.12 -0.03 0.02 0.00 -0.03 0.02 0.02 88 1 -0.21 -0.06 -0.07 -0.03 -0.01 -0.02 -0.03 -0.01 0.00 89 6 -0.01 0.01 -0.01 0.04 0.01 0.04 -0.03 -0.04 -0.02 90 1 -0.01 0.01 -0.01 0.07 0.00 0.08 -0.08 -0.02 -0.07 91 1 -0.01 0.00 -0.01 0.04 0.06 0.01 -0.04 -0.09 0.02 92 1 -0.01 0.01 -0.02 0.06 0.02 0.05 -0.05 -0.05 -0.02 93 19 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 348.0913 351.4912 360.0769 Red. masses -- 1.8300 5.8902 3.0273 Frc consts -- 0.1306 0.4288 0.2313 IR Inten -- 79.0399 25.4634 3.7230 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.03 -0.06 0.02 0.00 -0.02 0.00 2 6 0.01 0.00 0.00 -0.03 0.01 -0.05 -0.01 0.00 -0.02 3 6 0.00 -0.01 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 4 6 0.00 0.00 -0.01 0.01 0.02 0.05 0.01 0.00 0.02 5 6 0.00 0.01 -0.01 -0.02 -0.07 0.07 0.00 -0.04 0.02 6 1 0.02 -0.01 -0.01 -0.08 0.06 0.03 -0.03 0.02 0.01 7 1 0.00 0.00 -0.01 0.01 0.02 0.08 0.01 0.01 0.04 8 1 0.00 0.02 -0.01 0.00 -0.16 0.09 0.02 -0.07 0.03 9 1 0.01 0.00 0.00 0.02 -0.01 -0.09 -0.01 0.00 -0.03 10 8 0.01 -0.01 0.00 -0.07 0.03 -0.02 -0.02 0.00 -0.01 11 8 -0.01 0.01 0.00 0.00 0.08 -0.06 0.02 0.02 -0.01 12 8 0.00 0.00 0.01 0.12 -0.02 -0.06 0.03 0.00 -0.02 13 1 -0.01 -0.02 -0.02 0.17 0.09 -0.04 0.05 0.03 -0.01 14 8 -0.01 0.00 0.00 0.03 0.00 0.06 0.01 0.00 0.02 15 1 -0.01 0.00 0.01 0.02 0.05 0.13 0.01 0.02 0.04 16 6 0.00 0.00 0.00 -0.03 -0.02 -0.01 -0.01 0.00 -0.01 17 8 0.00 0.00 0.00 -0.02 0.01 -0.03 -0.02 0.00 -0.02 18 8 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.04 0.04 0.00 0.02 0.02 20 1 0.00 0.00 0.00 0.03 -0.01 0.06 0.02 -0.01 0.04 21 1 0.00 0.00 0.00 -0.01 0.09 0.05 -0.01 0.06 0.04 22 1 0.00 0.00 0.00 0.00 0.04 0.04 0.00 0.02 0.03 23 6 -0.03 -0.02 0.00 0.01 -0.06 -0.06 0.00 0.00 0.00 24 6 0.02 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.00 25 6 0.01 0.00 0.01 0.06 0.00 0.03 -0.01 -0.01 -0.01 26 6 0.00 0.02 0.00 0.05 0.07 -0.01 -0.01 -0.01 0.00 27 6 -0.01 0.01 0.01 0.03 0.06 -0.02 0.00 0.01 0.00 28 1 0.00 -0.04 0.03 0.03 -0.12 0.02 0.00 0.00 0.00 29 1 0.02 0.01 0.00 0.08 0.01 0.04 -0.01 -0.01 -0.01 30 1 0.01 0.02 0.00 0.05 0.09 -0.05 -0.02 -0.01 -0.01 31 1 -0.01 0.00 0.04 0.03 0.04 0.05 -0.01 0.03 -0.01 32 1 0.04 0.02 0.04 -0.05 -0.04 0.01 0.02 0.00 0.01 33 8 -0.03 0.05 -0.01 0.02 -0.02 -0.01 0.00 0.01 -0.01 34 8 0.03 0.00 -0.02 -0.02 0.04 0.10 0.00 -0.04 0.02 35 8 -0.01 -0.03 0.02 0.05 -0.02 0.04 0.02 0.04 -0.02 36 1 0.14 0.16 0.04 0.00 -0.09 0.04 -0.05 -0.06 -0.03 37 8 -0.01 0.01 -0.01 0.04 0.03 -0.06 0.01 -0.01 0.01 38 1 -0.03 -0.14 -0.07 0.02 0.05 -0.03 0.02 0.11 0.06 39 6 -0.01 -0.02 0.00 -0.02 -0.06 -0.04 0.00 0.00 0.00 40 8 -0.01 0.04 -0.03 -0.09 0.10 -0.06 0.00 -0.01 0.01 41 8 0.07 -0.06 0.08 0.08 -0.14 0.20 0.00 0.00 0.00 42 6 0.00 0.01 -0.02 0.02 0.02 0.04 0.00 -0.02 0.00 43 6 0.00 0.01 -0.01 -0.06 0.01 0.03 -0.03 0.01 -0.01 44 6 0.02 0.01 -0.01 -0.09 0.00 0.03 -0.03 0.03 -0.01 45 6 0.01 0.00 -0.02 -0.04 0.01 0.03 -0.03 0.02 0.00 46 6 0.01 0.01 -0.02 -0.03 -0.01 0.05 -0.02 -0.03 0.02 47 1 0.01 0.01 -0.01 0.06 0.00 0.03 0.00 -0.04 -0.04 48 1 0.03 0.02 -0.01 -0.12 -0.04 0.07 -0.05 0.01 -0.01 49 1 0.01 -0.05 -0.07 -0.06 0.05 0.07 -0.07 0.03 0.01 50 1 0.01 -0.01 -0.03 -0.04 0.01 0.08 -0.04 -0.03 0.05 51 1 0.00 0.00 -0.01 -0.08 0.01 0.03 -0.05 0.01 -0.03 52 8 -0.01 -0.01 -0.01 -0.03 0.00 0.09 0.00 0.02 0.01 53 8 -0.01 0.01 0.03 -0.01 -0.06 -0.07 -0.03 -0.01 -0.03 54 8 0.03 0.02 0.01 -0.05 -0.04 -0.05 0.03 0.00 0.02 55 1 -0.02 0.03 0.07 0.07 -0.10 -0.21 0.03 -0.06 0.04 56 8 -0.12 0.02 0.01 0.19 0.00 -0.02 0.01 0.00 0.02 57 1 0.72 -0.29 0.43 -0.04 0.01 -0.20 -0.09 0.05 -0.02 58 6 0.01 0.00 -0.01 0.01 0.02 -0.01 0.03 -0.01 -0.01 59 8 0.02 -0.01 -0.01 0.02 -0.01 -0.02 0.03 -0.01 -0.01 60 8 0.01 -0.01 0.00 0.00 -0.01 -0.03 0.05 -0.01 -0.03 61 6 -0.02 0.00 0.03 0.04 -0.01 -0.02 -0.01 -0.02 0.03 62 1 -0.03 0.00 0.07 0.06 -0.03 -0.07 -0.02 -0.02 0.06 63 1 -0.06 -0.01 -0.01 0.07 0.03 0.01 -0.05 0.01 0.01 64 1 0.01 0.00 0.03 -0.01 -0.03 0.00 -0.01 -0.03 0.05 65 6 0.01 0.00 0.00 -0.03 0.01 -0.01 0.05 0.04 -0.04 66 6 0.00 0.00 0.00 0.01 0.00 0.02 -0.04 -0.01 0.03 67 6 -0.01 -0.01 0.00 0.03 0.04 0.01 -0.09 -0.09 0.02 68 6 0.00 -0.01 0.01 0.01 0.02 -0.05 -0.13 0.00 0.04 69 6 0.00 -0.01 0.02 0.00 0.02 -0.05 -0.04 0.00 -0.03 70 1 0.02 0.00 0.00 -0.06 0.02 -0.01 0.07 0.05 -0.04 71 1 -0.02 -0.02 0.00 0.08 0.04 0.01 -0.12 -0.15 -0.01 72 1 0.00 0.01 0.02 0.02 -0.02 -0.06 -0.20 -0.03 0.03 73 1 0.00 -0.02 0.02 -0.01 0.05 -0.02 0.01 -0.11 -0.09 74 1 0.00 0.00 0.00 0.01 -0.02 0.01 -0.08 0.12 0.08 75 8 0.01 0.00 -0.01 -0.01 0.01 0.02 0.05 0.03 -0.03 76 8 -0.01 0.01 0.00 0.04 -0.02 0.01 0.01 -0.03 0.04 77 1 0.03 0.07 0.04 -0.02 -0.11 -0.05 0.36 0.54 0.18 78 8 -0.01 -0.02 0.00 0.03 0.04 0.02 0.06 -0.07 -0.07 79 1 0.02 -0.02 -0.02 -0.07 0.05 0.05 0.23 -0.07 -0.12 80 8 0.02 0.01 -0.01 -0.05 -0.05 0.01 -0.02 0.15 0.05 81 1 0.01 -0.02 -0.01 -0.07 0.01 0.02 0.00 0.18 0.05 82 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.03 0.01 -0.01 83 8 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.07 -0.02 84 8 0.00 0.01 0.01 0.00 -0.04 -0.03 -0.02 0.08 0.07 85 6 0.01 0.00 0.00 -0.02 0.01 0.01 0.07 -0.06 -0.05 86 1 0.01 -0.01 0.00 -0.03 0.02 0.01 0.10 -0.10 -0.09 87 1 0.01 -0.01 -0.01 -0.03 0.03 0.02 0.10 -0.07 -0.07 88 1 0.01 0.00 0.00 -0.03 0.00 0.00 0.10 0.00 -0.01 89 6 -0.06 -0.01 -0.06 -0.13 0.01 -0.17 0.01 0.00 0.01 90 1 -0.09 0.00 -0.11 -0.15 -0.02 -0.24 0.01 -0.01 0.01 91 1 -0.05 -0.07 -0.03 -0.10 -0.12 -0.11 0.01 0.00 0.01 92 1 -0.08 -0.01 -0.08 -0.18 0.04 -0.26 0.01 0.00 0.01 93 19 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 67 68 69 A A A Frequencies -- 363.8559 365.8673 375.6918 Red. masses -- 5.2212 4.6550 3.9565 Frc consts -- 0.4073 0.3671 0.3290 IR Inten -- 2.7289 20.1872 15.1281 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 -0.01 0.00 0.08 0.03 -0.01 0.03 0.03 2 6 0.02 -0.01 0.06 0.02 -0.01 0.06 0.01 0.00 0.01 3 6 0.01 -0.04 0.02 0.01 -0.05 0.01 0.00 -0.03 0.00 4 6 -0.02 -0.02 -0.05 -0.03 -0.01 -0.06 -0.02 0.00 -0.03 5 6 0.01 0.10 -0.07 -0.04 0.13 -0.06 -0.03 0.07 -0.02 6 1 0.08 -0.08 -0.01 0.08 -0.08 -0.03 0.03 -0.03 -0.02 7 1 -0.03 -0.03 -0.08 -0.06 -0.03 -0.13 -0.04 -0.02 -0.07 8 1 -0.01 0.20 -0.09 -0.09 0.22 -0.10 -0.07 0.10 -0.04 9 1 0.03 0.00 0.08 0.05 0.00 0.10 0.04 0.00 0.02 10 8 0.07 -0.02 0.02 0.03 0.02 0.04 0.00 0.03 0.02 11 8 -0.07 -0.02 0.01 -0.08 -0.05 -0.01 -0.06 0.00 -0.04 12 8 -0.07 -0.02 0.06 -0.08 -0.02 0.07 -0.01 -0.02 0.03 13 1 -0.10 -0.09 0.03 -0.11 -0.09 0.04 -0.02 -0.03 0.03 14 8 -0.04 -0.01 -0.08 -0.04 -0.01 -0.08 -0.02 -0.01 -0.03 15 1 -0.03 -0.07 -0.15 -0.02 -0.05 -0.13 -0.01 -0.01 -0.04 16 6 0.03 0.02 0.02 0.04 0.01 0.07 0.02 0.00 0.05 17 8 0.04 -0.02 0.05 0.08 -0.01 0.10 0.05 -0.01 0.07 18 8 0.02 0.00 0.01 0.04 0.02 0.03 0.03 0.02 0.02 19 6 0.00 -0.05 -0.05 0.00 -0.08 -0.09 0.00 -0.05 -0.05 20 1 -0.06 0.02 -0.10 -0.10 0.05 -0.18 -0.06 0.03 -0.11 21 1 0.02 -0.14 -0.08 0.04 -0.24 -0.15 0.03 -0.15 -0.09 22 1 -0.01 -0.05 -0.06 -0.01 -0.08 -0.11 0.00 -0.05 -0.07 23 6 -0.04 0.03 0.03 0.02 -0.03 -0.02 0.04 -0.02 -0.03 24 6 0.03 -0.01 -0.03 0.02 0.02 0.02 0.01 -0.01 0.04 25 6 0.02 0.01 -0.01 0.03 0.05 0.04 -0.02 0.04 0.01 26 6 0.00 0.03 0.00 0.04 0.07 0.00 0.01 0.04 -0.02 27 6 -0.03 0.01 0.02 0.02 -0.01 -0.01 0.00 0.01 -0.04 28 1 -0.04 0.02 0.03 0.03 -0.04 -0.01 0.05 -0.03 -0.01 29 1 0.03 0.04 -0.03 0.06 0.05 0.06 0.00 0.02 0.03 30 1 -0.01 0.04 -0.02 0.10 0.09 0.01 0.04 0.06 -0.03 31 1 0.00 -0.03 0.02 0.06 -0.08 0.01 0.03 -0.01 -0.05 32 1 0.10 0.03 0.03 -0.04 -0.01 -0.06 0.06 0.02 -0.03 33 8 -0.04 0.06 -0.03 0.04 -0.08 0.03 0.04 -0.05 0.04 34 8 0.05 -0.08 -0.12 0.00 0.08 0.06 0.02 -0.09 0.12 35 8 -0.01 0.00 0.01 -0.03 -0.06 0.01 0.03 0.06 -0.07 36 1 0.03 0.02 0.03 -0.02 -0.01 -0.01 -0.17 -0.12 -0.12 37 8 -0.02 0.02 -0.03 0.01 0.04 -0.05 0.03 0.01 -0.03 38 1 -0.05 -0.15 -0.09 -0.02 -0.16 -0.13 0.06 0.20 0.05 39 6 0.00 0.00 0.03 -0.01 -0.02 -0.03 0.00 -0.02 -0.03 40 8 0.04 -0.04 0.02 -0.05 0.04 -0.03 -0.05 0.02 -0.01 41 8 0.02 0.01 -0.03 0.00 -0.04 0.04 -0.01 -0.03 0.04 42 6 0.03 0.01 0.06 0.01 0.02 0.04 -0.03 -0.04 -0.07 43 6 -0.14 0.06 0.07 0.05 -0.04 0.00 -0.02 0.01 -0.05 44 6 -0.14 0.05 0.06 0.03 -0.07 0.00 0.03 0.06 -0.04 45 6 -0.06 0.06 0.00 0.04 -0.05 0.00 -0.04 0.02 0.02 46 6 -0.01 0.02 0.03 0.04 0.03 0.00 -0.03 -0.10 0.05 47 1 0.08 -0.03 0.02 0.00 0.05 0.10 -0.06 -0.08 -0.16 48 1 -0.20 -0.03 0.15 0.06 -0.04 0.00 0.00 0.06 -0.08 49 1 -0.06 0.04 -0.02 0.08 -0.03 0.02 -0.14 0.07 0.04 50 1 -0.04 0.08 0.11 0.06 0.03 -0.02 -0.07 -0.19 0.04 51 1 -0.18 0.08 0.05 0.08 -0.04 0.04 -0.05 0.00 -0.11 52 8 -0.06 0.05 0.17 0.03 -0.04 0.00 -0.02 0.02 -0.08 53 8 -0.06 -0.08 -0.08 0.05 0.02 -0.03 -0.07 0.00 0.04 54 8 -0.04 -0.04 -0.07 -0.06 -0.03 0.01 0.10 0.05 0.02 55 1 0.16 -0.18 -0.32 -0.10 0.06 0.05 0.05 -0.01 0.10 56 8 0.08 0.01 0.07 0.06 -0.02 -0.06 -0.06 0.01 0.04 57 1 0.22 -0.04 0.14 -0.06 -0.02 -0.16 -0.38 0.17 -0.09 58 6 0.07 0.01 -0.02 -0.06 0.01 0.04 0.04 -0.02 -0.04 59 8 0.08 -0.04 -0.04 -0.09 0.04 0.04 0.07 -0.02 -0.03 60 8 0.08 -0.03 -0.08 -0.06 0.01 0.04 0.03 0.00 -0.01 61 6 0.04 -0.03 0.03 0.03 0.02 -0.08 -0.05 -0.02 0.08 62 1 0.04 -0.04 0.04 0.06 0.03 -0.18 -0.08 -0.03 0.18 63 1 0.00 0.03 0.00 0.15 -0.03 0.00 -0.17 0.02 0.00 64 1 0.03 -0.06 0.07 -0.02 0.05 -0.14 0.00 -0.04 0.13 65 6 -0.02 0.03 -0.04 0.03 0.01 -0.01 -0.02 0.00 -0.02 66 6 0.01 0.00 0.04 -0.03 -0.01 0.00 0.03 0.00 0.02 67 6 0.03 0.02 0.00 -0.06 -0.04 0.01 0.05 0.00 0.00 68 6 -0.01 0.02 -0.06 -0.08 0.01 0.03 0.06 -0.04 -0.01 69 6 -0.02 0.02 -0.06 0.00 0.02 -0.02 -0.03 -0.04 0.02 70 1 -0.05 0.04 -0.03 0.02 0.02 0.00 0.02 0.00 -0.02 71 1 0.09 0.02 0.00 -0.09 -0.07 0.00 0.06 0.00 0.00 72 1 0.00 -0.03 -0.08 -0.12 -0.01 0.02 0.08 -0.03 0.00 73 1 0.00 0.02 -0.01 0.01 -0.03 -0.09 -0.03 -0.01 0.07 74 1 0.02 -0.01 0.04 -0.06 0.07 0.02 0.06 -0.05 0.03 75 8 0.00 0.02 0.01 0.04 -0.01 0.00 -0.05 0.06 -0.03 76 8 0.04 -0.02 0.03 0.00 -0.03 -0.01 -0.01 0.03 0.04 77 1 0.09 0.06 0.03 0.13 0.18 0.02 0.11 0.24 0.16 78 8 0.05 0.02 0.00 0.01 -0.03 -0.04 0.00 0.01 0.01 79 1 -0.05 0.02 0.04 0.09 -0.03 -0.06 0.01 0.01 0.01 80 8 -0.06 -0.04 0.00 -0.02 0.09 0.04 0.06 -0.07 -0.04 81 1 -0.04 0.07 0.02 -0.02 0.11 0.04 0.05 -0.13 -0.04 82 6 -0.01 0.00 -0.01 0.02 0.00 0.00 -0.02 0.00 -0.01 83 8 0.00 0.00 0.02 0.00 -0.03 -0.02 -0.01 0.02 0.02 84 8 0.00 -0.03 -0.01 0.00 0.04 0.03 -0.01 -0.03 -0.02 85 6 -0.01 0.01 0.00 0.03 -0.03 -0.02 -0.02 0.03 0.02 86 1 -0.02 0.01 -0.01 0.04 -0.04 -0.03 -0.03 0.03 0.02 87 1 -0.02 0.03 0.01 0.04 -0.04 -0.03 -0.03 0.04 0.03 88 1 -0.02 0.01 -0.01 0.04 -0.01 -0.01 -0.03 0.02 0.01 89 6 0.04 -0.02 0.06 -0.05 0.03 -0.08 -0.03 0.02 -0.05 90 1 0.04 -0.01 0.08 -0.05 0.01 -0.09 -0.01 0.00 -0.05 91 1 0.03 0.01 0.05 -0.04 -0.01 -0.06 -0.02 0.00 -0.05 92 1 0.06 -0.04 0.10 -0.07 0.04 -0.11 -0.04 0.04 -0.08 93 19 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 382.0750 390.0158 407.3799 Red. masses -- 1.8654 5.5402 3.2084 Frc consts -- 0.1604 0.4965 0.3137 IR Inten -- 89.2629 10.4032 15.1129 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.06 -0.12 0.05 0.01 0.05 -0.01 2 6 0.00 0.00 0.00 -0.04 0.01 -0.11 -0.02 0.02 -0.01 3 6 0.00 0.01 0.00 -0.04 -0.03 -0.18 -0.02 -0.03 0.02 4 6 0.01 0.00 0.01 -0.08 -0.04 -0.17 -0.03 -0.02 0.00 5 6 0.01 -0.01 0.01 -0.10 0.00 -0.12 0.00 0.05 -0.02 6 1 -0.01 0.01 0.01 0.00 0.09 -0.31 -0.02 -0.03 0.02 7 1 0.01 0.01 0.02 -0.10 -0.06 -0.24 -0.04 -0.03 0.00 8 1 0.02 -0.02 0.01 -0.23 -0.13 -0.15 0.01 0.12 -0.03 9 1 -0.01 0.00 0.00 -0.01 0.02 -0.08 0.07 -0.02 -0.07 10 8 0.00 -0.01 0.00 -0.14 0.13 -0.07 0.01 0.00 -0.01 11 8 0.02 -0.01 0.01 0.03 0.00 -0.06 -0.09 0.12 -0.07 12 8 0.00 0.01 -0.01 0.09 0.04 0.04 0.05 -0.06 0.01 13 1 0.00 0.01 0.00 0.16 0.09 -0.14 0.08 -0.01 -0.02 14 8 0.00 0.00 0.00 -0.02 -0.04 0.17 -0.03 -0.03 -0.04 15 1 0.00 0.00 0.00 -0.02 0.19 0.41 -0.05 -0.04 -0.04 16 6 -0.01 0.00 -0.01 0.04 -0.08 0.10 0.03 0.02 0.02 17 8 -0.01 0.00 -0.02 0.09 0.01 0.05 0.02 -0.01 0.04 18 8 -0.01 -0.01 -0.01 0.17 0.09 0.20 0.02 0.01 0.03 19 6 0.00 0.01 0.01 0.06 -0.03 0.00 0.00 -0.03 -0.02 20 1 0.01 -0.01 0.02 0.02 0.01 -0.04 -0.03 0.01 -0.05 21 1 -0.01 0.04 0.02 0.06 -0.08 -0.02 0.02 -0.08 -0.04 22 1 0.00 0.01 0.02 0.06 -0.04 -0.01 0.00 -0.03 -0.04 23 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.02 -0.01 24 6 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.05 -0.06 -0.03 25 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.05 -0.13 -0.03 26 6 0.00 -0.01 0.01 -0.02 -0.02 0.04 -0.02 -0.03 -0.04 27 6 0.00 -0.01 0.01 0.00 -0.03 0.00 -0.03 0.11 0.00 28 1 -0.01 0.00 0.00 0.01 0.02 -0.03 -0.09 0.00 0.03 29 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 -0.09 -0.07 30 1 0.00 -0.01 0.01 -0.02 -0.03 0.04 -0.14 -0.03 -0.13 31 1 0.00 0.00 0.01 0.00 -0.02 0.00 -0.04 0.12 0.00 32 1 -0.02 0.00 0.00 0.00 0.02 0.03 -0.16 -0.12 0.07 33 8 -0.01 0.00 0.00 -0.02 0.03 0.00 -0.03 0.05 -0.08 34 8 0.00 0.03 -0.02 -0.01 -0.01 -0.07 -0.09 0.05 0.02 35 8 -0.01 -0.02 0.01 0.00 0.00 0.01 0.09 -0.01 0.10 36 1 0.02 0.02 0.02 -0.07 -0.08 -0.01 0.30 0.11 0.20 37 8 -0.01 0.00 0.01 -0.01 -0.03 0.05 0.01 -0.03 -0.02 38 1 -0.02 -0.06 -0.02 0.00 -0.24 -0.07 0.04 0.61 0.28 39 6 0.00 0.00 0.00 0.00 0.02 0.02 0.01 -0.01 0.02 40 8 0.01 0.00 0.00 0.02 0.00 0.01 0.02 -0.04 0.03 41 8 0.00 0.01 -0.01 0.00 0.03 -0.02 0.02 -0.01 0.03 42 6 0.01 0.01 0.03 0.00 0.00 0.01 0.00 -0.01 -0.01 43 6 0.01 -0.01 0.01 0.00 0.01 0.01 0.04 -0.01 -0.01 44 6 0.01 -0.03 0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.01 45 6 0.02 -0.02 0.00 0.00 0.00 -0.01 -0.03 0.00 0.01 46 6 0.02 0.03 -0.01 0.00 0.02 -0.02 -0.06 0.01 -0.01 47 1 0.01 0.03 0.06 0.00 0.00 0.02 -0.02 0.00 -0.01 48 1 0.03 -0.02 0.02 -0.01 -0.01 0.02 -0.02 -0.01 -0.06 49 1 0.05 -0.02 0.00 0.02 -0.01 -0.02 -0.03 0.01 0.02 50 1 0.04 0.05 -0.01 0.01 0.05 -0.01 -0.04 0.04 -0.01 51 1 0.02 -0.01 0.02 0.00 0.01 0.02 0.06 -0.01 0.01 52 8 0.02 0.00 0.01 0.01 0.01 0.02 0.03 -0.01 -0.05 53 8 0.01 0.02 0.00 0.00 0.00 0.00 0.03 0.02 0.01 54 8 -0.03 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.02 55 1 -0.05 0.04 0.01 -0.01 0.00 -0.01 0.00 -0.03 0.03 56 8 0.01 -0.01 -0.02 0.00 0.00 0.00 0.04 0.00 -0.01 57 1 0.05 -0.03 -0.01 0.09 -0.03 0.05 0.08 -0.05 -0.02 58 6 -0.01 0.00 0.02 0.00 0.00 0.01 0.01 -0.01 0.01 59 8 -0.04 0.01 0.02 -0.01 0.00 0.01 -0.02 0.00 0.01 60 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.02 -0.01 0.00 61 6 0.01 0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 62 1 0.02 0.02 -0.06 0.00 0.00 0.00 -0.02 0.01 0.01 63 1 0.06 -0.03 0.00 0.01 -0.02 0.00 -0.01 -0.03 0.00 64 1 0.01 0.02 -0.06 0.01 0.01 -0.02 0.01 0.01 -0.02 65 6 -0.02 0.02 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 66 6 0.01 -0.01 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 67 6 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 68 6 0.03 -0.04 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 69 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 70 1 0.04 0.01 -0.05 0.00 0.00 0.00 0.01 -0.01 0.01 71 1 0.03 -0.05 -0.01 0.00 0.00 0.00 -0.04 -0.02 0.01 72 1 0.02 -0.05 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.03 73 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 74 1 0.02 -0.03 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 75 8 -0.06 0.08 -0.06 0.00 0.00 0.00 -0.01 0.00 -0.01 76 8 -0.01 0.00 0.05 0.00 0.00 0.00 -0.01 0.00 0.00 77 1 0.43 0.74 0.33 0.03 0.05 0.02 0.00 0.02 0.01 78 8 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 79 1 -0.01 -0.01 -0.01 -0.02 0.00 0.01 0.12 0.01 -0.04 80 8 0.04 -0.05 -0.03 0.00 0.00 0.00 0.02 0.00 -0.01 81 1 0.06 -0.06 -0.04 0.00 0.00 0.00 0.06 -0.01 -0.02 82 6 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 8 -0.02 0.03 0.04 0.00 0.00 0.00 0.00 0.01 0.00 84 8 -0.01 -0.07 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 85 6 -0.04 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.05 0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.01 87 1 -0.05 0.07 0.05 0.00 0.01 0.00 0.00 0.00 0.00 88 1 -0.05 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.04 -0.03 0.05 90 1 0.00 0.00 0.00 0.00 0.00 0.02 0.05 -0.03 0.07 91 1 0.00 0.00 0.01 0.01 -0.01 0.02 0.03 -0.01 0.04 92 1 0.00 -0.01 0.01 0.01 -0.02 0.03 0.05 -0.03 0.06 93 19 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 412.8612 415.2545 429.5211 Red. masses -- 1.5106 2.0952 3.1396 Frc consts -- 0.1517 0.2129 0.3413 IR Inten -- 42.9468 105.4183 78.5545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.01 -0.01 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 3 6 0.00 0.00 0.00 0.01 0.01 -0.02 0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 0.00 0.01 0.01 -0.03 0.02 0.00 0.00 7 1 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 0.01 -0.01 8 1 0.00 -0.01 0.00 -0.02 -0.05 0.00 -0.01 -0.03 0.01 9 1 -0.01 0.00 0.01 -0.02 0.01 0.01 -0.01 0.01 0.03 10 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 11 8 0.01 -0.01 0.01 0.03 -0.04 0.02 0.01 -0.04 0.01 12 8 0.00 0.01 0.00 -0.01 0.02 -0.01 -0.01 0.01 0.00 13 1 -0.01 0.00 0.00 -0.01 0.02 0.02 -0.03 -0.01 0.01 14 8 0.00 0.00 0.00 0.01 0.00 0.02 0.01 0.01 0.01 15 1 0.01 0.00 0.00 0.00 0.03 0.06 0.02 0.01 -0.01 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 20 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 21 1 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.02 0.01 22 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 23 6 0.00 0.00 0.00 -0.04 -0.01 0.01 -0.03 0.01 -0.02 24 6 0.00 0.01 0.00 -0.01 0.03 0.06 -0.07 0.01 0.02 25 6 0.00 0.01 0.00 0.01 0.03 0.04 0.03 0.00 0.01 26 6 0.01 0.01 0.00 0.06 0.02 -0.08 0.09 0.04 -0.07 27 6 0.01 -0.01 0.00 -0.01 -0.04 -0.03 0.02 -0.01 -0.02 28 1 0.01 0.00 0.00 0.00 0.01 -0.02 -0.03 0.02 -0.04 29 1 0.00 0.01 0.01 -0.01 -0.03 0.07 0.00 -0.04 0.02 30 1 0.02 0.01 0.01 0.14 0.04 -0.04 0.08 0.03 -0.06 31 1 0.01 -0.01 0.00 -0.02 -0.06 0.03 0.04 -0.06 0.05 32 1 0.00 0.01 0.00 0.01 0.05 0.06 -0.12 -0.02 0.04 33 8 0.00 0.00 0.00 -0.07 -0.06 0.13 -0.06 0.00 0.01 34 8 0.00 0.00 -0.01 0.00 -0.01 -0.05 -0.10 0.01 -0.01 35 8 -0.01 -0.01 0.00 -0.02 -0.06 -0.02 0.01 -0.02 0.04 36 1 -0.02 -0.02 -0.01 0.12 0.19 -0.03 -0.12 -0.22 0.05 37 8 0.00 0.01 0.00 0.03 0.04 -0.12 0.08 0.16 -0.07 38 1 0.00 -0.12 -0.06 0.01 0.84 0.30 0.03 -0.54 -0.38 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 40 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.02 0.02 41 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 42 6 0.01 -0.01 0.02 0.00 0.00 0.01 -0.03 -0.06 0.00 43 6 -0.02 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.02 44 6 -0.02 0.00 -0.01 -0.01 0.00 0.01 -0.04 0.01 -0.02 45 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.08 0.02 0.02 46 6 -0.01 0.01 0.00 0.00 0.01 -0.01 -0.10 -0.03 0.00 47 1 -0.01 0.00 0.03 0.00 0.00 0.01 -0.10 -0.05 -0.02 48 1 -0.03 -0.01 -0.01 0.00 0.00 0.02 -0.09 0.00 -0.10 49 1 -0.02 0.00 -0.02 0.02 -0.01 -0.02 -0.12 0.04 0.03 50 1 -0.01 0.03 0.02 0.01 0.02 -0.01 -0.09 0.01 0.02 51 1 -0.01 0.00 0.00 -0.01 0.01 0.01 0.02 -0.02 -0.01 52 8 0.02 0.00 0.00 0.00 0.01 0.01 0.04 0.01 -0.09 53 8 -0.02 0.02 -0.01 0.00 0.00 -0.01 -0.02 0.05 0.04 54 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 55 1 -0.05 0.00 0.07 0.03 -0.02 -0.04 0.01 -0.07 0.03 56 8 0.02 -0.01 0.00 -0.01 0.00 0.00 0.05 0.00 0.01 57 1 0.05 -0.02 0.00 0.09 -0.03 0.06 0.09 -0.04 0.00 58 6 0.01 -0.01 0.03 0.00 0.00 0.00 0.02 -0.05 0.04 59 8 -0.03 0.01 0.03 0.00 0.00 0.01 -0.04 0.01 0.05 60 8 0.05 -0.01 -0.02 0.01 0.00 -0.01 0.11 -0.02 -0.05 61 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 62 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.02 0.01 -0.03 63 1 0.03 -0.04 0.00 0.01 -0.01 0.00 0.06 -0.05 0.03 64 1 0.01 0.01 -0.04 0.01 0.00 -0.01 0.01 0.01 -0.03 65 6 -0.01 0.02 -0.04 0.00 0.00 0.00 0.00 -0.01 0.02 66 6 0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 67 6 -0.01 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 -0.07 0.03 0.00 0.00 0.00 0.01 0.00 0.02 69 6 -0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.03 70 1 -0.02 0.02 -0.04 0.00 0.00 0.00 0.00 -0.01 0.02 71 1 -0.07 -0.09 0.01 0.00 0.00 0.00 -0.01 0.02 0.01 72 1 -0.04 -0.09 0.02 0.00 0.00 0.00 0.00 0.02 0.03 73 1 -0.01 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.03 74 1 0.00 0.02 0.03 0.00 0.00 0.00 -0.01 0.00 -0.03 75 8 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 76 8 0.00 0.04 0.04 0.00 0.00 0.00 -0.01 0.02 -0.02 77 1 -0.24 -0.37 -0.08 0.00 0.00 0.00 0.01 0.05 0.01 78 8 -0.03 0.01 -0.02 0.00 0.00 0.00 0.03 -0.01 0.00 79 1 0.77 0.03 -0.26 0.03 0.00 -0.01 -0.42 0.00 0.15 80 8 0.06 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 81 1 0.16 0.02 -0.05 0.03 0.04 0.00 0.05 0.01 -0.02 82 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 83 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 84 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.01 85 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 86 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 88 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 89 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 -0.02 0.04 90 1 0.00 0.00 0.00 0.01 0.00 0.01 0.03 -0.02 0.05 91 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 0.03 92 1 0.00 0.00 0.00 0.01 0.00 0.01 0.04 -0.03 0.05 93 19 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 76 77 78 A A A Frequencies -- 436.0381 441.4882 446.3394 Red. masses -- 2.6264 6.1614 1.8755 Frc consts -- 0.2942 0.7076 0.2201 IR Inten -- 83.9479 13.8887 15.3303 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.06 0.08 -0.10 0.00 -0.01 0.01 2 6 0.00 0.00 0.01 -0.14 -0.09 0.01 0.01 0.01 0.01 3 6 0.00 0.00 -0.01 -0.14 -0.05 0.02 0.01 0.01 0.00 4 6 0.00 0.00 -0.01 -0.04 0.02 0.05 0.00 0.00 -0.01 5 6 0.00 0.00 -0.01 0.06 0.14 0.00 -0.01 -0.02 -0.01 6 1 0.01 0.00 -0.01 -0.25 0.04 0.05 0.03 0.00 -0.01 7 1 0.00 0.00 -0.01 -0.06 -0.01 0.10 0.00 0.00 -0.01 8 1 0.00 -0.01 -0.01 0.13 0.22 0.02 -0.01 -0.03 -0.01 9 1 -0.02 0.00 0.02 -0.10 -0.09 0.01 0.01 0.01 0.01 10 8 0.00 0.00 0.00 -0.15 0.01 -0.13 0.02 0.00 0.01 11 8 0.01 -0.01 0.02 0.15 0.03 0.20 -0.02 0.00 -0.01 12 8 0.00 0.00 0.00 0.02 -0.08 0.08 0.00 0.01 -0.01 13 1 0.00 0.00 -0.01 0.09 -0.03 -0.12 -0.01 0.01 0.01 14 8 0.00 0.00 0.00 -0.02 -0.02 -0.13 0.00 0.00 0.02 15 1 0.01 0.00 0.00 0.00 -0.14 -0.28 0.00 0.02 0.03 16 6 0.00 -0.01 -0.01 0.13 0.00 -0.11 -0.01 0.00 0.01 17 8 0.00 0.00 -0.01 -0.07 -0.05 -0.13 0.00 0.01 0.01 18 8 0.01 0.00 0.01 0.14 -0.03 0.19 -0.01 0.00 -0.02 19 6 0.00 0.00 0.01 0.01 -0.01 0.03 0.00 0.00 0.00 20 1 0.01 -0.01 0.01 0.09 -0.12 0.11 0.00 0.01 -0.01 21 1 0.00 0.02 0.01 -0.04 0.13 0.09 0.00 -0.01 0.00 22 1 0.00 0.00 0.01 0.03 -0.02 0.06 0.00 0.00 0.00 23 6 -0.03 0.01 0.00 -0.05 0.01 0.04 -0.02 0.00 0.00 24 6 -0.02 0.00 0.01 0.02 0.00 0.01 -0.01 0.00 0.00 25 6 0.01 0.00 -0.01 0.00 -0.01 -0.04 0.01 -0.01 -0.01 26 6 0.03 0.01 -0.04 0.02 -0.01 -0.06 0.01 0.00 -0.02 27 6 -0.01 0.00 0.00 -0.02 0.05 0.05 -0.01 0.00 -0.01 28 1 -0.04 0.01 -0.01 -0.09 -0.01 0.08 -0.02 0.01 -0.01 29 1 -0.01 -0.02 -0.01 -0.06 -0.03 -0.04 -0.01 -0.02 -0.01 30 1 0.02 0.00 -0.04 -0.01 -0.02 -0.07 -0.01 -0.01 -0.03 31 1 -0.01 -0.02 0.03 -0.07 0.11 0.07 -0.01 -0.01 0.00 32 1 -0.02 -0.01 0.02 0.03 0.01 -0.01 -0.01 -0.01 0.01 33 8 -0.04 0.00 0.00 -0.02 -0.03 0.02 -0.02 0.00 0.00 34 8 -0.03 -0.02 0.01 0.02 0.01 0.07 -0.01 0.00 0.01 35 8 0.01 0.01 0.01 -0.01 0.02 -0.01 0.01 0.01 0.01 36 1 -0.07 -0.13 0.02 -0.03 -0.04 0.01 0.00 -0.03 0.02 37 8 0.03 0.08 -0.04 0.02 0.07 -0.05 0.01 0.03 -0.01 38 1 0.01 -0.25 -0.18 0.00 -0.06 -0.10 0.01 -0.05 -0.05 39 6 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.01 40 8 0.01 -0.01 0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 41 8 0.01 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 42 6 -0.01 0.01 -0.06 0.01 0.02 0.01 0.00 0.00 0.01 43 6 0.07 0.00 0.03 -0.02 0.00 -0.01 -0.01 0.01 0.00 44 6 0.00 0.00 0.04 0.02 0.00 -0.01 0.01 0.01 0.00 45 6 -0.02 0.00 0.05 0.02 -0.01 0.00 0.00 0.00 0.00 46 6 -0.03 -0.03 0.00 0.03 -0.01 0.03 0.00 0.00 0.01 47 1 0.03 -0.04 -0.11 0.02 0.01 0.01 0.01 0.00 0.01 48 1 -0.01 0.01 -0.01 0.03 0.00 0.02 0.00 -0.01 0.03 49 1 -0.01 0.02 0.08 0.00 0.00 0.01 -0.01 0.00 0.01 50 1 -0.02 -0.06 -0.03 0.02 -0.03 0.02 0.01 0.01 0.02 51 1 0.09 0.01 0.07 -0.03 0.00 -0.04 -0.02 0.01 -0.02 52 8 -0.02 -0.01 0.00 -0.01 0.00 0.02 -0.01 0.01 0.03 53 8 0.14 -0.04 -0.05 -0.04 0.00 0.00 -0.02 0.01 0.00 54 8 -0.03 0.01 0.05 0.02 0.00 -0.03 0.03 -0.02 -0.05 55 1 0.33 -0.25 -0.39 -0.22 0.19 0.26 -0.37 0.29 0.43 56 8 -0.01 0.03 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 57 1 -0.01 0.01 0.00 -0.07 0.02 -0.05 -0.02 0.01 -0.02 58 6 -0.02 0.03 -0.07 0.00 0.01 0.00 0.00 0.00 0.00 59 8 0.07 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 60 8 -0.13 0.02 0.06 -0.01 0.00 0.00 0.01 0.00 -0.01 61 6 -0.04 0.01 0.02 0.00 0.00 0.00 0.02 0.00 0.00 62 1 -0.06 -0.01 0.09 0.00 0.00 0.00 0.02 -0.01 -0.02 63 1 -0.14 0.07 -0.04 0.00 0.00 0.00 0.03 0.02 0.01 64 1 -0.02 -0.03 0.09 0.00 0.00 0.00 -0.01 -0.01 0.00 65 6 0.01 -0.03 0.03 -0.01 0.01 -0.01 -0.03 -0.02 0.05 66 6 -0.02 0.00 0.00 0.01 0.00 0.01 0.01 -0.03 -0.01 67 6 -0.02 0.01 0.02 0.01 0.00 -0.02 0.04 0.06 -0.06 68 6 0.01 0.00 0.02 0.00 0.01 -0.02 0.04 0.06 -0.06 69 6 0.05 0.00 0.00 -0.02 0.00 0.00 -0.01 0.03 0.01 70 1 0.04 -0.02 0.03 -0.02 0.01 -0.01 -0.05 0.00 0.06 71 1 -0.04 -0.01 0.01 0.04 0.00 -0.02 0.12 0.06 -0.06 72 1 -0.01 0.00 0.01 0.02 0.01 -0.02 0.13 0.09 -0.05 73 1 0.02 0.03 -0.05 -0.01 0.00 0.01 -0.03 0.09 0.05 74 1 -0.02 0.01 0.01 0.01 -0.01 0.01 0.04 -0.09 0.00 75 8 0.00 0.00 -0.01 0.00 0.01 0.00 -0.04 -0.02 0.03 76 8 -0.02 -0.05 -0.01 0.01 0.00 0.01 0.00 -0.09 -0.02 77 1 0.11 0.17 0.03 -0.02 -0.04 0.00 0.20 0.23 0.05 78 8 -0.05 0.04 0.01 0.00 -0.01 0.00 -0.08 0.03 0.03 79 1 0.50 0.03 -0.17 0.02 -0.02 -0.01 0.47 -0.05 -0.19 80 8 0.02 0.01 0.00 -0.01 0.00 0.01 -0.03 -0.02 0.02 81 1 0.06 0.06 0.00 -0.12 -0.10 0.01 -0.22 -0.15 0.04 82 6 -0.02 -0.01 0.01 0.01 0.00 0.00 0.03 -0.01 0.02 83 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.02 -0.02 -0.03 84 8 -0.01 -0.02 -0.03 0.00 0.01 0.01 0.02 0.05 0.02 85 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.02 -0.04 -0.03 86 1 0.00 0.01 0.02 0.00 -0.01 -0.01 0.02 -0.03 -0.01 87 1 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.05 -0.03 88 1 0.00 0.01 0.02 0.00 -0.01 -0.01 0.02 -0.04 -0.02 89 6 0.01 -0.01 0.02 -0.01 0.00 0.00 0.01 -0.01 0.01 90 1 0.01 -0.01 0.02 -0.01 0.01 0.00 0.01 0.00 0.01 91 1 0.01 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.01 92 1 0.02 -0.02 0.03 0.00 -0.01 0.01 0.01 -0.01 0.01 93 19 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 450.7492 455.0015 466.0278 Red. masses -- 4.4650 3.5046 4.9909 Frc consts -- 0.5345 0.4275 0.6386 IR Inten -- 19.6694 55.7421 5.1145 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 0.03 0.00 0.04 0.21 -0.05 2 6 0.02 0.02 0.01 -0.02 -0.03 -0.03 -0.08 -0.02 -0.13 3 6 0.02 0.01 -0.01 -0.02 -0.01 0.02 -0.06 0.05 -0.03 4 6 0.00 -0.01 -0.02 0.02 0.01 0.04 0.02 -0.08 0.10 5 6 -0.01 -0.02 -0.02 0.01 0.03 0.05 0.06 -0.05 0.07 6 1 0.05 -0.01 -0.02 -0.09 0.01 0.05 -0.18 0.14 0.00 7 1 0.00 -0.01 -0.02 0.02 0.02 0.04 0.05 -0.05 0.19 8 1 -0.01 -0.03 -0.02 0.02 0.06 0.05 0.10 0.08 0.06 9 1 0.01 0.02 0.02 0.00 -0.04 -0.05 -0.14 -0.05 -0.22 10 8 0.03 0.00 0.01 -0.06 0.00 -0.02 -0.06 -0.10 -0.04 11 8 -0.03 0.00 -0.01 0.05 0.00 0.00 0.11 0.04 -0.04 12 8 0.00 0.01 -0.01 0.00 -0.02 0.02 0.07 0.03 -0.07 13 1 0.00 0.01 0.01 0.00 -0.02 -0.01 0.13 0.13 -0.12 14 8 0.00 0.00 0.02 0.01 0.01 -0.04 -0.08 -0.06 0.02 15 1 0.00 0.02 0.04 -0.01 -0.04 -0.08 -0.17 -0.11 0.06 16 6 -0.02 -0.01 0.01 0.02 0.02 -0.01 0.05 0.17 0.03 17 8 0.00 0.01 0.01 0.00 -0.01 0.01 0.08 0.00 0.21 18 8 -0.01 0.00 -0.02 0.01 -0.01 0.02 -0.10 -0.02 -0.01 19 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.07 -0.06 20 1 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.16 0.11 -0.17 21 1 0.00 0.00 0.00 0.00 -0.02 -0.01 0.07 -0.30 -0.15 22 1 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.04 -0.07 -0.13 23 6 -0.04 0.00 0.00 0.08 -0.01 -0.02 0.02 -0.02 -0.02 24 6 -0.01 -0.01 0.01 -0.01 0.02 -0.01 -0.02 0.03 0.07 25 6 0.01 -0.04 -0.02 -0.02 0.05 0.05 -0.03 -0.04 0.00 26 6 0.00 -0.02 -0.05 0.00 0.03 0.08 -0.02 -0.07 -0.05 27 6 -0.04 0.00 -0.01 0.07 -0.01 0.00 -0.01 -0.03 -0.07 28 1 -0.04 0.01 0.00 0.09 -0.02 -0.02 0.08 0.00 -0.05 29 1 -0.04 -0.07 -0.03 0.06 0.09 0.06 -0.13 -0.13 0.02 30 1 -0.05 -0.04 -0.07 0.09 0.05 0.11 -0.06 -0.10 -0.02 31 1 -0.04 0.00 0.00 0.07 -0.01 -0.02 -0.07 0.05 -0.07 32 1 -0.01 -0.01 0.03 -0.01 0.02 -0.03 0.00 0.04 0.08 33 8 -0.04 -0.01 0.02 0.06 0.01 -0.01 -0.03 -0.02 0.10 34 8 0.00 0.00 0.03 -0.01 -0.01 -0.06 0.00 -0.01 -0.06 35 8 0.03 0.02 0.02 -0.04 -0.03 -0.03 0.02 0.03 0.00 36 1 0.01 -0.05 0.04 -0.01 0.09 -0.07 -0.07 -0.08 -0.01 37 8 0.03 0.05 -0.02 -0.03 -0.07 0.03 0.04 0.04 0.04 38 1 0.03 -0.09 -0.09 -0.03 0.12 0.13 0.08 -0.25 -0.14 39 6 -0.01 0.00 0.01 0.02 0.00 -0.02 0.01 0.00 -0.01 40 8 0.01 -0.01 0.00 -0.02 0.02 0.00 -0.01 0.01 0.01 41 8 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.01 0.01 42 6 0.00 0.01 0.00 -0.03 -0.04 -0.02 0.01 0.00 0.01 43 6 -0.02 -0.03 -0.01 -0.01 -0.03 0.00 -0.01 0.03 0.02 44 6 0.05 0.01 -0.01 -0.04 0.00 -0.01 0.00 0.01 0.01 45 6 0.03 0.00 0.02 -0.04 0.05 -0.01 0.02 -0.02 -0.03 46 6 0.02 -0.01 0.02 -0.06 0.01 -0.04 0.01 0.01 -0.03 47 1 0.01 0.00 -0.01 -0.10 -0.01 0.00 0.02 0.00 0.03 48 1 0.06 0.01 0.01 -0.08 0.01 -0.09 0.02 0.01 0.05 49 1 0.01 0.02 0.04 -0.04 0.03 -0.02 0.04 -0.04 -0.05 50 1 0.03 -0.02 0.00 -0.07 0.02 -0.03 0.02 0.04 -0.02 51 1 -0.08 -0.03 -0.07 -0.01 -0.02 0.02 -0.01 0.03 0.01 52 8 0.00 -0.01 0.00 0.02 0.00 -0.09 -0.01 0.01 0.05 53 8 -0.05 -0.08 0.04 -0.03 0.01 0.05 0.02 -0.01 -0.01 54 8 0.03 0.01 -0.08 -0.03 0.00 0.02 0.02 0.01 0.00 55 1 -0.32 0.33 0.33 0.27 -0.25 -0.34 0.00 0.02 0.02 56 8 -0.01 0.02 0.01 0.02 0.01 0.04 -0.03 -0.02 -0.02 57 1 -0.04 0.03 -0.01 0.08 0.00 0.08 0.04 -0.02 0.03 58 6 0.00 0.01 -0.01 0.01 -0.05 0.03 0.00 0.00 0.00 59 8 0.01 -0.01 -0.02 -0.04 0.01 0.05 0.00 0.00 0.00 60 8 -0.02 0.00 0.00 0.10 -0.01 -0.04 0.00 0.00 0.00 61 6 0.01 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 62 1 0.01 -0.01 -0.01 0.01 0.00 -0.02 0.01 0.00 -0.01 63 1 0.01 0.04 0.00 0.05 -0.05 0.03 0.01 0.00 0.00 64 1 -0.02 -0.01 0.02 0.01 0.01 -0.03 0.00 0.00 0.00 65 6 0.10 0.05 -0.12 0.04 -0.01 0.00 0.00 0.00 0.00 66 6 0.05 0.01 0.01 0.02 -0.02 -0.02 0.00 0.00 0.00 67 6 -0.03 -0.01 0.01 0.01 0.06 -0.03 0.00 0.00 0.01 68 6 -0.05 0.05 0.04 0.02 0.08 0.01 0.00 -0.01 0.00 69 6 0.06 0.00 0.05 0.05 0.03 0.06 0.00 0.00 -0.01 70 1 0.13 -0.04 -0.16 0.04 -0.03 -0.01 0.00 0.00 0.00 71 1 -0.04 -0.02 0.00 0.03 0.07 -0.03 -0.01 0.00 0.01 72 1 -0.05 0.08 0.05 0.08 0.14 0.03 -0.01 -0.01 0.00 73 1 0.16 -0.15 0.08 0.08 0.01 0.11 0.00 0.00 -0.01 74 1 0.03 0.12 0.08 0.03 -0.01 0.02 -0.01 0.00 0.00 75 8 0.23 -0.04 -0.03 0.10 -0.08 0.01 -0.01 0.00 0.00 76 8 0.01 0.00 0.02 -0.02 -0.09 -0.04 0.00 0.00 0.00 77 1 -0.08 -0.15 -0.01 0.20 0.26 0.05 0.00 0.00 0.00 78 8 -0.03 -0.01 0.00 -0.09 0.05 0.04 0.01 0.00 0.00 79 1 0.12 -0.01 -0.04 0.42 -0.01 -0.16 -0.01 0.01 0.01 80 8 -0.05 0.09 0.03 -0.05 0.01 0.02 0.00 0.00 0.00 81 1 -0.29 -0.18 0.04 -0.04 0.04 0.02 0.05 0.05 0.00 82 6 -0.10 0.02 -0.08 -0.03 -0.01 -0.01 0.00 0.00 0.00 83 8 -0.07 0.04 0.09 -0.02 0.01 0.01 0.00 0.00 0.00 84 8 -0.04 -0.19 -0.09 -0.01 -0.05 -0.04 0.00 0.00 0.00 85 6 -0.05 0.09 0.06 -0.01 0.02 0.01 0.00 0.00 0.00 86 1 -0.05 0.07 0.02 -0.01 0.02 0.01 0.00 0.00 0.00 87 1 -0.05 0.14 0.08 -0.01 0.02 0.01 0.00 0.00 0.00 88 1 -0.05 0.11 0.05 -0.01 0.02 0.02 0.00 0.00 0.00 89 6 0.01 -0.01 0.02 -0.01 0.02 -0.02 0.00 0.00 0.00 90 1 0.01 -0.01 0.02 -0.01 0.01 -0.03 0.01 0.00 0.00 91 1 0.01 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 92 1 0.02 -0.01 0.03 -0.02 0.02 -0.04 0.00 0.01 -0.02 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 83 84 A A A Frequencies -- 472.7708 474.0165 477.8246 Red. masses -- 2.5090 4.7317 5.4036 Frc consts -- 0.3304 0.6264 0.7269 IR Inten -- 85.5172 10.6583 13.6886 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.01 0.06 0.07 -0.07 0.00 0.01 0.00 2 6 -0.02 -0.02 -0.02 -0.06 0.03 0.06 -0.01 -0.01 0.00 3 6 -0.01 0.01 -0.01 -0.03 0.08 -0.07 0.00 0.00 -0.01 4 6 0.01 -0.01 0.01 -0.06 -0.08 -0.03 0.00 0.00 0.00 5 6 0.01 -0.01 0.01 0.05 -0.10 -0.11 0.01 -0.01 0.00 6 1 -0.04 0.03 -0.01 0.05 0.10 -0.15 -0.01 0.01 -0.01 7 1 0.02 0.00 0.03 -0.07 -0.08 0.08 0.01 0.00 0.01 8 1 0.01 0.00 0.01 0.07 -0.08 -0.10 0.00 -0.01 0.00 9 1 -0.04 -0.01 -0.02 -0.19 0.07 0.11 -0.02 -0.01 0.00 10 8 -0.02 -0.01 -0.01 0.08 -0.06 -0.01 -0.01 0.00 0.00 11 8 0.03 -0.02 0.01 -0.02 -0.05 0.14 0.01 -0.02 0.01 12 8 0.00 0.01 -0.01 0.06 0.09 -0.10 0.00 0.01 0.00 13 1 0.01 0.02 -0.01 0.09 0.18 -0.06 0.00 0.01 0.00 14 8 -0.01 0.00 0.00 -0.08 -0.09 0.10 0.00 0.00 0.00 15 1 -0.02 -0.01 0.01 -0.08 -0.01 0.19 0.00 0.00 0.00 16 6 0.01 0.03 0.00 0.02 0.06 -0.01 0.00 0.01 0.00 17 8 0.01 0.00 0.03 0.02 0.00 0.05 0.00 0.00 0.01 18 8 -0.01 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 19 6 0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 20 1 -0.02 0.01 -0.02 -0.02 0.02 -0.03 0.00 0.00 0.00 21 1 0.01 -0.04 -0.02 0.02 -0.07 -0.03 0.00 -0.01 0.00 22 1 -0.01 -0.01 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 23 6 0.02 0.00 -0.01 -0.07 0.02 0.06 -0.01 0.00 -0.02 24 6 -0.02 0.00 -0.04 0.04 -0.02 -0.08 -0.08 0.00 -0.07 25 6 0.01 0.07 0.04 0.03 0.05 -0.03 0.03 0.05 0.05 26 6 0.04 0.06 0.08 0.05 0.06 0.03 0.08 0.08 0.08 27 6 0.07 -0.01 0.04 0.01 0.02 0.12 0.09 0.00 0.05 28 1 0.00 0.00 -0.01 -0.16 0.00 0.09 -0.06 0.00 -0.02 29 1 0.11 0.13 0.04 0.11 0.14 -0.06 0.15 0.13 0.04 30 1 0.15 0.10 0.10 0.10 0.10 0.01 0.17 0.12 0.09 31 1 0.09 -0.05 0.07 0.04 -0.04 0.17 0.12 -0.07 0.12 32 1 -0.01 0.00 -0.05 0.02 -0.02 -0.12 -0.17 -0.05 -0.09 33 8 0.02 0.02 -0.06 0.01 0.01 -0.12 0.01 0.03 -0.12 34 8 -0.03 -0.03 -0.04 0.02 0.02 0.12 -0.13 0.04 0.04 35 8 -0.05 -0.05 -0.02 -0.04 -0.03 -0.01 -0.03 -0.08 0.02 36 1 0.00 0.07 -0.05 0.05 0.06 0.01 0.00 -0.01 0.00 37 8 -0.02 -0.04 -0.02 -0.03 -0.01 -0.07 -0.01 -0.01 -0.04 38 1 -0.07 0.10 0.09 -0.10 0.11 0.06 -0.09 0.05 0.06 39 6 0.00 0.01 0.00 -0.04 0.00 0.03 -0.01 0.01 0.02 40 8 0.01 0.00 0.00 0.02 0.00 -0.02 0.02 -0.01 0.01 41 8 0.00 0.01 -0.01 0.03 -0.01 -0.02 0.01 0.01 -0.01 42 6 -0.02 -0.01 -0.02 0.00 0.01 -0.01 -0.01 -0.07 0.03 43 6 0.04 -0.01 0.00 -0.01 -0.05 -0.03 -0.04 0.13 0.03 44 6 -0.05 -0.02 0.01 0.03 -0.03 -0.01 0.03 0.13 0.00 45 6 -0.06 0.05 0.06 0.02 0.00 0.05 -0.01 -0.13 -0.10 46 6 -0.07 -0.01 0.02 0.03 -0.02 0.05 0.00 -0.08 -0.01 47 1 0.00 -0.05 -0.08 -0.02 0.02 -0.02 0.00 -0.08 0.03 48 1 -0.12 -0.05 -0.04 0.05 0.00 -0.06 0.11 0.12 0.16 49 1 -0.06 0.08 0.08 0.00 0.03 0.08 -0.08 -0.15 -0.13 50 1 -0.07 -0.01 0.02 0.02 -0.08 0.01 0.03 0.00 0.01 51 1 0.07 -0.01 0.03 -0.02 -0.04 -0.03 -0.08 0.11 -0.07 52 8 0.00 -0.01 -0.02 0.02 -0.01 -0.08 -0.05 0.05 0.17 53 8 0.08 -0.01 -0.03 -0.08 0.03 0.03 0.02 -0.07 -0.02 54 8 -0.01 -0.07 -0.05 -0.04 0.01 0.02 0.17 0.11 0.03 55 1 -0.49 0.32 0.52 0.25 -0.17 -0.34 0.08 0.01 0.16 56 8 0.05 0.06 0.07 0.01 0.03 0.02 -0.11 -0.15 -0.16 57 1 0.07 0.02 0.04 -0.07 0.04 -0.04 -0.19 -0.12 -0.20 58 6 0.00 0.02 -0.03 0.01 0.00 0.01 -0.02 -0.04 -0.01 59 8 0.04 -0.01 -0.04 -0.01 0.00 0.01 0.00 0.01 0.01 60 8 -0.04 0.00 0.01 0.02 -0.01 0.00 0.02 0.02 0.00 61 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.02 0.00 0.00 62 1 -0.03 -0.01 0.05 0.00 0.00 -0.01 0.02 0.00 -0.02 63 1 -0.07 0.04 -0.02 0.01 -0.01 0.01 0.03 -0.02 0.00 64 1 -0.01 -0.02 0.05 -0.01 0.00 -0.01 0.03 0.01 -0.02 65 6 0.01 -0.02 0.02 -0.02 0.03 -0.02 0.02 -0.02 0.01 66 6 -0.02 0.01 -0.01 0.03 -0.01 0.01 0.00 0.00 -0.01 67 6 -0.03 -0.02 0.05 0.03 0.00 -0.05 0.00 0.02 0.01 68 6 -0.01 -0.04 0.04 0.00 0.03 -0.04 -0.01 0.01 0.00 69 6 0.03 -0.02 0.00 -0.04 0.02 0.00 0.02 -0.02 0.01 70 1 0.03 -0.02 0.02 -0.03 0.02 -0.02 0.04 -0.02 0.00 71 1 -0.09 -0.02 0.05 0.08 0.00 -0.05 0.00 0.02 0.02 72 1 -0.06 -0.06 0.04 0.06 0.04 -0.03 -0.03 0.03 0.00 73 1 0.01 -0.01 -0.06 -0.02 0.01 0.05 0.03 -0.03 0.01 74 1 -0.04 0.03 -0.03 0.04 -0.03 0.03 0.00 0.02 0.00 75 8 -0.01 0.00 -0.01 0.00 0.01 0.00 0.04 -0.02 0.00 76 8 -0.02 0.02 -0.02 0.02 0.00 0.03 -0.01 -0.01 -0.02 77 1 -0.02 0.02 -0.01 -0.02 -0.07 0.01 0.03 0.05 0.00 78 8 0.03 0.01 -0.01 -0.02 -0.03 0.00 0.00 0.03 0.01 79 1 -0.13 0.06 0.07 0.06 -0.06 -0.05 0.04 0.03 0.00 80 8 0.04 0.01 -0.02 -0.03 0.00 0.02 -0.02 -0.01 -0.01 81 1 0.05 -0.04 -0.03 -0.17 -0.11 0.03 0.29 0.36 -0.02 82 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.01 0.00 83 8 0.00 0.01 0.00 0.01 -0.02 0.00 -0.01 0.01 0.01 84 8 0.00 0.00 -0.01 0.01 0.00 0.02 -0.01 -0.02 -0.02 85 6 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.01 86 1 -0.01 0.02 0.02 0.01 -0.02 -0.02 -0.01 0.02 0.02 87 1 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 0.01 88 1 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.01 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 90 1 0.00 0.00 0.00 -0.02 0.02 -0.01 0.01 -0.01 0.02 91 1 0.00 -0.01 0.01 -0.01 0.00 0.01 0.01 -0.01 0.02 92 1 0.00 0.00 0.00 0.00 -0.02 0.03 0.01 -0.02 0.03 93 19 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 489.2308 503.6811 520.5473 Red. masses -- 3.7357 1.4388 5.9532 Frc consts -- 0.5268 0.2151 0.9504 IR Inten -- 44.8684 167.6995 7.7608 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.03 0.00 0.00 0.00 0.01 -0.01 0.02 2 6 -0.01 0.03 0.07 0.00 0.00 0.00 -0.05 -0.10 -0.09 3 6 -0.01 0.04 -0.01 0.00 0.00 0.00 0.01 -0.11 -0.09 4 6 -0.06 -0.02 -0.02 0.00 0.00 0.00 0.19 0.04 -0.09 5 6 0.01 -0.02 -0.07 0.00 0.00 0.00 0.05 -0.11 0.00 6 1 0.07 0.02 -0.06 0.00 0.00 0.00 -0.10 -0.04 -0.05 7 1 -0.08 -0.04 0.02 0.00 0.00 0.00 0.29 0.15 -0.11 8 1 0.03 -0.02 -0.06 0.00 0.00 0.00 -0.07 -0.24 -0.03 9 1 -0.06 0.05 0.11 0.00 0.00 0.00 -0.02 -0.12 -0.14 10 8 0.07 -0.01 0.01 0.00 0.00 0.00 -0.13 -0.02 -0.06 11 8 -0.04 -0.01 0.07 0.00 0.00 0.00 0.03 0.01 -0.02 12 8 0.02 0.03 -0.05 0.00 0.00 0.00 -0.06 -0.06 0.13 13 1 0.03 0.07 -0.01 0.00 0.00 0.00 -0.08 -0.17 -0.01 14 8 -0.04 -0.05 0.04 0.00 0.00 0.00 0.14 0.17 -0.02 15 1 -0.02 0.00 0.07 0.00 0.00 0.00 0.16 0.12 -0.09 16 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.05 0.05 17 8 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.04 0.03 0.13 18 8 0.02 0.00 0.01 0.00 0.00 0.00 -0.08 0.00 -0.06 19 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 20 1 0.03 -0.02 0.02 0.00 0.00 0.00 -0.09 0.10 -0.07 21 1 -0.01 0.04 0.02 0.00 0.00 0.00 0.03 -0.11 -0.06 22 1 0.01 0.00 0.02 0.00 0.00 0.00 -0.03 0.02 -0.04 23 6 0.01 0.02 0.04 0.00 0.00 0.00 -0.14 0.00 0.05 24 6 0.08 -0.01 0.03 0.00 0.01 0.00 0.05 -0.03 -0.04 25 6 -0.02 -0.02 -0.05 0.00 -0.01 0.00 0.03 0.01 -0.03 26 6 -0.05 -0.04 -0.05 0.00 -0.01 -0.01 0.00 0.03 0.01 27 6 -0.06 0.02 0.01 0.00 0.00 0.00 -0.05 0.00 0.05 28 1 0.01 -0.01 0.08 0.00 0.00 0.00 -0.18 0.02 0.03 29 1 -0.08 -0.05 -0.06 -0.01 -0.02 0.00 0.06 0.06 -0.06 30 1 -0.11 -0.05 -0.07 -0.01 -0.01 -0.01 -0.01 0.04 -0.02 31 1 -0.06 0.06 -0.05 -0.01 0.01 0.00 -0.06 -0.02 0.14 32 1 0.11 0.01 0.02 -0.02 0.00 0.00 0.09 -0.01 -0.04 33 8 0.04 -0.02 0.04 0.00 0.00 0.00 -0.08 0.00 -0.06 34 8 0.09 0.01 0.04 -0.01 0.02 0.01 0.07 0.00 0.12 35 8 0.01 0.05 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 36 1 0.01 0.02 0.00 0.00 -0.02 0.01 0.03 0.00 0.02 37 8 0.00 0.01 0.01 0.00 0.00 0.00 -0.02 0.00 -0.03 38 1 0.04 0.01 -0.03 0.00 -0.02 -0.01 -0.04 0.01 0.00 39 6 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.06 0.02 0.06 40 8 -0.02 0.01 -0.02 0.00 0.00 0.00 0.04 -0.01 -0.01 41 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.04 0.00 -0.02 42 6 0.02 0.03 0.01 -0.02 -0.02 -0.02 0.06 0.07 0.02 43 6 -0.03 0.02 -0.01 -0.01 -0.01 0.01 -0.04 -0.04 -0.05 44 6 -0.09 0.03 -0.05 0.05 -0.03 0.04 0.00 -0.02 -0.05 45 6 -0.08 0.03 -0.11 0.06 0.01 0.06 0.00 0.00 -0.02 46 6 -0.02 0.04 -0.02 0.02 0.00 -0.01 0.06 0.01 0.07 47 1 0.02 0.05 0.04 -0.04 -0.01 -0.01 0.09 0.05 0.01 48 1 -0.14 0.00 -0.07 0.07 -0.01 0.05 0.01 0.00 -0.08 49 1 -0.09 -0.01 -0.15 0.09 0.03 0.08 -0.04 0.01 -0.02 50 1 -0.11 0.02 0.07 0.06 -0.03 -0.08 0.01 -0.03 0.10 51 1 0.00 0.01 0.01 -0.01 -0.02 -0.01 -0.05 -0.04 -0.06 52 8 -0.01 0.00 0.02 -0.02 -0.02 -0.03 0.02 -0.02 -0.02 53 8 0.02 0.01 -0.01 -0.01 -0.03 0.00 -0.09 0.03 0.01 54 8 0.02 -0.02 0.01 -0.02 0.00 -0.04 -0.01 0.00 0.01 55 1 -0.13 -0.04 0.21 -0.10 0.15 0.04 0.05 -0.08 -0.06 56 8 0.04 -0.06 -0.02 -0.01 0.06 0.04 0.02 -0.01 -0.01 57 1 -0.02 -0.01 -0.02 -0.01 0.06 0.04 -0.04 0.01 -0.04 58 6 0.01 0.00 0.02 -0.01 -0.03 0.00 0.03 0.05 0.02 59 8 -0.02 0.00 0.02 0.00 0.01 0.01 -0.01 -0.01 -0.01 60 8 0.02 -0.01 -0.01 0.02 0.01 -0.01 -0.03 -0.02 0.02 61 6 0.00 -0.01 0.00 -0.01 -0.01 0.02 -0.02 0.01 -0.01 62 1 -0.01 0.01 0.00 -0.02 0.01 0.04 -0.02 0.01 0.00 63 1 0.00 -0.05 0.00 -0.04 -0.04 -0.01 -0.02 0.00 -0.02 64 1 0.02 0.02 -0.03 0.03 0.01 0.00 -0.01 0.01 -0.01 65 6 0.03 -0.06 0.04 0.00 0.00 -0.01 -0.01 0.00 -0.02 66 6 -0.05 0.02 -0.06 0.01 -0.01 0.00 -0.02 0.01 -0.03 67 6 -0.05 0.03 0.10 0.01 0.01 -0.01 -0.02 0.03 0.05 68 6 0.02 -0.04 0.09 -0.01 0.02 -0.04 0.01 -0.02 0.03 69 6 0.06 -0.02 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.03 70 1 0.00 -0.05 0.04 0.00 0.01 -0.01 -0.08 -0.01 -0.02 71 1 -0.17 0.06 0.12 0.07 0.01 -0.02 -0.08 0.05 0.06 72 1 -0.08 -0.05 0.08 -0.02 0.04 -0.03 -0.03 -0.06 0.01 73 1 0.05 -0.01 -0.01 0.00 0.01 0.02 0.01 -0.01 0.01 74 1 -0.07 0.06 -0.07 0.01 -0.01 0.01 -0.03 0.02 -0.04 75 8 0.05 -0.10 0.03 0.00 0.00 0.00 0.04 -0.07 0.04 76 8 -0.06 -0.04 -0.10 0.01 0.00 0.00 -0.03 -0.02 -0.06 77 1 0.14 0.30 -0.01 0.01 0.00 0.01 0.07 0.15 -0.02 78 8 0.02 0.10 0.04 0.00 0.00 0.00 0.01 0.06 0.03 79 1 -0.01 0.16 0.08 0.02 -0.02 -0.01 0.02 0.09 0.04 80 8 0.05 -0.02 -0.04 -0.05 -0.04 0.00 0.03 -0.02 -0.02 81 1 0.45 0.28 -0.08 0.59 0.73 -0.01 0.21 0.11 -0.04 82 6 -0.01 -0.02 0.02 0.00 0.00 0.00 0.01 0.01 0.00 83 8 0.00 0.03 0.00 0.00 0.00 0.00 0.01 0.00 0.01 84 8 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.02 85 6 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.00 86 1 -0.01 0.03 0.04 0.00 0.00 0.00 0.00 0.01 0.00 87 1 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.01 88 1 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 89 6 -0.02 0.02 -0.02 0.00 0.00 0.00 0.01 -0.02 0.02 90 1 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 91 1 -0.02 0.02 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.03 92 1 -0.02 0.02 -0.03 0.00 0.00 0.00 0.02 -0.04 0.06 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 89 90 A A A Frequencies -- 534.1147 543.4629 572.5549 Red. masses -- 3.5753 5.6781 6.6160 Frc consts -- 0.6009 0.9881 1.2779 IR Inten -- 15.7973 10.2697 26.9224 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.00 -0.03 -0.04 -0.01 0.03 2 6 0.01 0.01 -0.01 -0.09 -0.07 0.08 0.07 0.04 -0.12 3 6 0.00 0.01 0.01 -0.04 -0.05 -0.08 0.06 0.00 0.03 4 6 -0.01 0.00 0.01 0.06 0.03 -0.12 0.02 -0.04 0.08 5 6 -0.01 0.02 0.01 0.06 -0.14 -0.11 -0.04 0.10 0.11 6 1 0.00 0.00 0.02 -0.01 -0.02 -0.12 0.00 0.01 0.08 7 1 -0.02 -0.01 0.01 0.12 0.10 -0.05 0.01 -0.06 -0.02 8 1 0.00 0.04 0.01 -0.01 -0.30 -0.12 -0.02 0.23 0.09 9 1 0.01 0.01 -0.01 -0.12 -0.05 0.12 0.10 0.01 -0.19 10 8 0.01 0.00 0.00 -0.03 -0.03 -0.03 -0.02 0.01 0.01 11 8 0.00 0.00 -0.02 -0.06 0.00 0.14 0.06 0.00 -0.15 12 8 0.00 0.00 -0.01 -0.03 -0.02 0.07 0.01 0.00 -0.02 13 1 0.01 0.01 0.00 -0.03 -0.05 -0.01 0.00 -0.02 0.00 14 8 -0.01 -0.01 0.00 0.09 0.09 0.02 -0.05 -0.04 -0.02 15 1 -0.02 -0.02 0.00 0.17 0.13 -0.03 -0.13 -0.09 0.01 16 6 0.00 0.00 0.00 -0.01 0.03 0.02 0.00 -0.01 -0.01 17 8 0.00 0.00 -0.01 0.02 0.02 0.06 0.00 -0.01 -0.02 18 8 0.01 0.00 0.00 -0.04 -0.01 -0.04 0.01 0.00 0.01 19 6 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 -0.01 0.00 20 1 0.00 -0.01 0.00 -0.03 0.06 -0.02 0.00 -0.02 0.00 21 1 0.00 0.01 0.00 0.01 -0.04 -0.02 0.00 0.01 0.00 22 1 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 -0.01 0.00 23 6 -0.01 -0.01 -0.01 0.07 0.05 0.04 -0.17 -0.04 0.06 24 6 -0.02 0.01 -0.01 0.03 0.00 0.02 0.13 -0.01 -0.03 25 6 0.01 -0.01 0.01 -0.01 -0.04 -0.03 0.03 0.04 -0.06 26 6 0.01 0.00 0.00 -0.06 0.00 -0.04 0.02 -0.02 0.01 27 6 0.01 -0.01 0.00 -0.03 0.11 0.03 -0.05 -0.13 0.02 28 1 -0.01 0.00 -0.02 0.03 -0.03 0.15 -0.14 0.05 -0.05 29 1 0.01 -0.01 0.01 -0.06 -0.06 -0.03 0.05 0.09 -0.08 30 1 0.01 -0.01 0.01 -0.15 -0.01 -0.10 0.06 -0.02 0.05 31 1 0.00 -0.01 0.01 -0.01 0.14 -0.10 -0.10 -0.15 0.17 32 1 -0.05 0.00 -0.02 -0.02 -0.03 0.01 0.19 0.03 -0.04 33 8 -0.01 0.00 -0.01 0.09 -0.01 0.04 -0.09 0.00 -0.04 34 8 -0.03 0.03 0.03 0.00 0.05 -0.01 0.15 0.05 0.19 35 8 0.00 -0.01 0.01 0.01 0.03 0.00 -0.03 0.01 -0.02 36 1 0.01 -0.01 0.01 0.04 0.02 0.02 0.00 0.00 0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 -0.03 38 1 -0.01 0.00 0.01 0.06 0.03 -0.02 -0.09 -0.01 0.02 39 6 0.00 0.00 0.00 0.04 -0.03 -0.05 -0.12 0.03 0.11 40 8 0.00 0.00 0.00 -0.04 0.00 -0.01 0.06 0.00 -0.02 41 8 0.00 0.00 0.00 -0.01 -0.03 0.02 0.04 0.02 -0.05 42 6 -0.09 -0.03 -0.02 -0.13 -0.06 -0.06 -0.09 0.04 -0.06 43 6 -0.06 0.02 0.00 0.04 0.08 0.06 0.02 0.06 0.03 44 6 0.09 -0.03 0.07 -0.03 0.03 0.07 -0.06 0.01 0.01 45 6 0.14 -0.03 0.08 0.00 0.01 -0.01 -0.02 0.04 -0.06 46 6 0.07 -0.02 -0.02 -0.06 0.01 -0.12 0.00 0.04 -0.07 47 1 -0.14 0.01 0.02 -0.19 0.01 0.03 -0.14 0.12 0.05 48 1 0.17 -0.01 0.18 -0.04 -0.01 0.12 -0.10 -0.02 0.02 49 1 0.18 0.01 0.12 0.08 -0.01 -0.02 0.02 0.00 -0.09 50 1 0.15 -0.08 -0.16 -0.05 -0.04 -0.16 -0.09 -0.14 -0.06 51 1 -0.10 0.03 -0.01 0.06 0.08 0.10 0.07 0.05 0.09 52 8 -0.07 0.02 -0.02 -0.09 0.02 -0.01 -0.11 0.00 -0.04 53 8 -0.03 -0.04 -0.09 0.15 -0.05 -0.04 0.12 -0.01 -0.03 54 8 -0.03 0.01 -0.02 0.01 -0.01 -0.01 -0.01 -0.02 0.01 55 1 0.07 0.10 -0.16 -0.06 0.07 0.07 -0.06 -0.03 0.07 56 8 -0.05 0.07 0.03 -0.02 0.01 0.01 0.02 -0.02 0.00 57 1 -0.05 0.08 0.03 -0.06 0.04 0.01 -0.11 0.07 -0.02 58 6 -0.05 -0.07 0.00 -0.07 -0.11 -0.01 -0.06 -0.06 0.02 59 8 0.00 0.01 0.04 -0.01 0.01 0.06 -0.03 0.01 0.08 60 8 0.08 0.03 -0.07 0.10 0.04 -0.08 0.08 0.03 -0.09 61 6 0.04 -0.03 0.03 0.05 -0.03 0.04 0.05 -0.05 0.06 62 1 0.04 -0.02 0.02 0.05 -0.02 0.01 0.05 -0.03 0.02 63 1 0.06 -0.03 0.05 0.08 -0.04 0.06 0.08 -0.08 0.08 64 1 0.02 -0.02 0.02 0.03 -0.02 0.01 0.04 -0.02 0.01 65 6 -0.02 -0.01 -0.03 0.03 -0.02 0.06 0.06 -0.03 0.11 66 6 -0.06 0.04 -0.03 0.01 0.00 0.03 0.02 0.00 0.02 67 6 -0.05 0.03 0.09 0.01 -0.03 -0.03 0.01 -0.03 -0.02 68 6 0.00 -0.08 0.01 -0.01 0.02 -0.01 -0.01 0.02 0.01 69 6 0.00 -0.01 -0.11 0.05 -0.01 0.03 0.06 -0.01 0.04 70 1 -0.15 0.00 -0.02 0.13 0.01 0.07 0.18 0.06 0.14 71 1 -0.18 0.06 0.12 0.04 -0.06 -0.05 0.03 -0.06 -0.04 72 1 -0.07 -0.22 -0.04 0.02 0.05 0.00 0.00 0.07 0.03 73 1 0.01 -0.02 -0.12 0.01 0.01 -0.04 0.03 0.00 -0.03 74 1 -0.09 0.06 -0.06 0.02 0.00 0.04 0.03 0.00 0.04 75 8 0.02 -0.07 0.06 -0.04 0.07 -0.04 -0.02 0.06 -0.06 76 8 -0.04 -0.03 -0.08 0.02 0.02 0.05 0.01 0.02 0.04 77 1 0.09 0.19 -0.08 -0.07 -0.13 0.02 -0.06 -0.10 0.04 78 8 0.05 0.10 0.03 -0.01 -0.06 -0.03 -0.02 -0.05 -0.02 79 1 0.03 0.16 0.07 -0.01 -0.07 -0.03 0.00 -0.05 -0.03 80 8 0.11 0.01 -0.01 -0.02 0.03 0.02 -0.03 0.02 0.02 81 1 -0.29 -0.46 -0.01 -0.24 -0.16 0.04 -0.07 0.00 0.02 82 6 0.01 0.01 0.00 -0.02 -0.03 0.03 -0.03 -0.07 0.08 83 8 0.01 0.00 0.01 -0.02 0.01 -0.02 -0.03 0.02 -0.03 84 8 0.00 0.03 0.03 0.00 -0.02 -0.04 0.00 -0.02 -0.07 85 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 86 1 -0.01 0.02 0.01 0.01 0.00 0.01 0.01 0.00 0.02 87 1 -0.01 0.02 0.02 0.01 -0.03 -0.01 0.01 -0.06 -0.02 88 1 -0.01 0.00 0.00 0.01 0.01 0.02 0.01 0.01 0.04 89 6 0.00 0.00 0.01 -0.02 0.02 -0.03 0.01 -0.01 0.02 90 1 0.00 0.00 0.00 0.00 0.01 -0.02 -0.04 0.03 -0.01 91 1 0.00 0.00 0.01 -0.01 0.02 -0.04 -0.01 -0.02 0.04 92 1 0.00 0.00 0.01 -0.02 0.03 -0.04 0.01 -0.05 0.06 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 92 93 A A A Frequencies -- 609.2490 611.2152 617.0155 Red. masses -- 5.1879 6.6271 5.8862 Frc consts -- 1.1346 1.4587 1.3203 IR Inten -- 21.0800 4.2936 26.5218 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.25 0.11 0.00 0.02 -0.01 2 6 0.00 0.00 0.00 0.02 -0.02 0.04 -0.01 -0.01 0.03 3 6 0.00 0.00 0.00 0.20 -0.02 -0.14 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.22 -0.16 -0.11 -0.01 0.01 -0.01 5 6 0.00 0.00 0.00 -0.05 -0.04 0.14 0.00 -0.02 -0.01 6 1 0.00 0.00 0.00 0.27 -0.01 -0.20 0.01 0.00 -0.01 7 1 0.00 0.00 0.00 0.30 -0.08 -0.25 -0.01 0.01 0.00 8 1 0.00 0.00 0.00 -0.31 0.01 0.02 -0.01 -0.06 -0.01 9 1 0.00 0.00 0.00 -0.11 -0.02 0.00 -0.01 -0.01 0.04 10 8 0.00 0.00 0.00 -0.17 -0.04 0.15 0.00 -0.01 0.01 11 8 0.00 0.00 0.00 -0.11 -0.03 -0.02 -0.01 0.00 0.02 12 8 0.00 0.00 0.00 -0.02 0.12 -0.04 0.00 0.01 0.00 13 1 0.00 0.00 0.00 -0.14 -0.09 0.04 -0.01 0.00 0.01 14 8 0.00 0.00 0.00 -0.04 0.01 0.05 0.01 0.01 0.00 15 1 0.00 0.00 0.00 -0.18 -0.07 0.11 0.03 0.02 0.00 16 6 0.00 0.00 0.00 0.19 0.11 -0.13 0.00 0.01 -0.01 17 8 0.00 0.00 0.00 -0.10 -0.07 -0.13 0.00 -0.01 -0.01 18 8 0.00 0.00 0.00 0.08 -0.10 0.06 0.00 0.01 0.01 19 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 20 1 0.00 0.00 0.00 0.09 -0.11 0.06 0.01 -0.01 0.00 21 1 0.00 0.00 0.00 -0.07 0.13 0.06 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.02 0.00 0.05 0.01 -0.01 0.00 23 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.03 0.01 -0.05 24 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.04 -0.01 0.01 25 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.03 26 6 0.00 0.00 0.00 -0.05 0.04 -0.01 0.00 0.02 0.01 27 6 0.00 0.00 0.00 -0.04 0.04 -0.02 0.01 0.02 -0.03 28 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 -0.04 29 1 0.00 0.00 0.00 0.04 0.00 0.01 0.01 0.00 0.04 30 1 0.00 0.00 0.00 -0.07 0.05 -0.04 0.01 0.02 0.01 31 1 0.00 0.00 0.00 0.00 0.00 -0.07 0.02 0.02 -0.04 32 1 0.00 0.00 0.00 -0.02 -0.02 0.01 -0.03 0.00 0.02 33 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 34 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.06 -0.06 35 8 0.00 0.00 0.00 0.03 0.00 0.01 0.01 -0.01 0.01 36 1 0.00 0.00 0.00 0.03 0.00 0.02 -0.02 -0.01 -0.02 37 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.01 38 1 0.00 0.00 0.00 0.06 0.00 -0.03 0.03 0.00 -0.01 39 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.04 0.00 -0.04 40 8 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 42 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.03 0.14 0.01 43 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 -0.06 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.03 -0.02 45 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.06 0.07 46 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.08 47 1 0.02 0.00 -0.02 0.01 0.00 -0.01 0.09 0.06 -0.09 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.03 49 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.10 50 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.06 -0.03 0.00 51 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.08 52 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.05 -0.01 -0.04 53 8 -0.01 0.02 0.03 0.00 0.00 0.00 -0.08 0.06 -0.03 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 55 1 -0.02 0.02 0.02 0.00 0.01 0.00 0.03 0.01 -0.03 56 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 57 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.06 -0.06 58 6 0.02 0.01 0.01 0.00 0.00 0.00 0.06 0.19 0.08 59 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.03 60 8 0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.05 -0.07 61 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.03 -0.05 0.04 62 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.03 -0.04 0.03 63 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.06 0.05 64 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.02 -0.03 0.01 65 6 0.04 0.05 0.10 -0.01 0.00 -0.01 0.08 -0.01 0.19 66 6 -0.11 0.24 0.09 0.00 0.00 0.00 0.09 0.02 0.00 67 6 -0.11 0.06 -0.14 0.00 0.00 0.00 0.02 -0.02 0.04 68 6 0.04 -0.03 -0.09 0.00 0.00 0.00 -0.06 -0.05 -0.04 69 6 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.09 70 1 -0.05 0.02 0.09 -0.01 -0.02 -0.02 0.16 0.41 0.37 71 1 -0.07 0.07 -0.13 0.00 0.00 0.00 0.01 -0.02 0.05 72 1 0.18 -0.02 -0.09 0.01 0.00 0.00 -0.12 -0.12 -0.07 73 1 0.03 -0.02 0.02 0.00 0.00 0.00 0.02 -0.09 -0.13 74 1 -0.16 0.42 0.16 -0.01 0.00 0.00 0.10 0.03 0.05 75 8 0.05 0.16 0.26 0.00 0.00 0.01 0.07 0.03 -0.09 76 8 0.01 -0.15 -0.07 0.00 0.00 0.00 -0.02 0.02 0.01 77 1 0.14 0.04 -0.45 0.00 0.00 -0.01 -0.06 -0.05 0.11 78 8 0.05 -0.13 -0.06 0.00 0.00 0.00 0.01 0.04 0.01 79 1 -0.10 -0.31 -0.11 0.00 0.00 0.00 0.09 0.09 0.02 80 8 0.10 -0.05 -0.01 0.00 0.00 0.00 -0.02 0.02 0.01 81 1 0.11 0.06 0.01 0.00 0.00 0.00 -0.03 0.05 0.02 82 6 -0.04 0.00 0.01 0.00 0.01 -0.02 -0.05 -0.20 0.29 83 8 -0.08 -0.01 -0.01 0.00 0.00 0.01 -0.08 0.06 -0.10 84 8 0.00 -0.08 -0.06 0.00 0.00 0.01 0.01 0.00 -0.15 85 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 86 1 0.03 -0.05 -0.04 0.00 0.00 0.00 0.03 0.00 0.06 87 1 0.03 -0.05 -0.04 0.00 0.01 0.00 0.04 -0.16 -0.08 88 1 0.03 0.05 0.05 0.00 0.00 -0.01 0.04 0.02 0.10 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 90 1 0.00 0.00 0.00 0.02 -0.01 0.01 0.02 -0.02 0.02 91 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 92 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 625.5784 627.5664 639.7346 Red. masses -- 7.0633 7.1777 6.9058 Frc consts -- 1.6286 1.6655 1.6652 IR Inten -- 7.6836 19.7581 20.0315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 -0.15 0.14 -0.14 -0.01 0.00 0.00 2 6 0.01 -0.01 0.01 0.06 -0.02 0.03 0.01 0.00 0.00 3 6 0.00 0.01 0.02 0.05 0.02 0.09 0.00 0.00 0.01 4 6 -0.02 0.02 0.00 -0.05 0.08 0.01 0.00 0.00 0.00 5 6 -0.02 -0.03 0.00 -0.12 -0.16 0.02 0.00 0.00 0.00 6 1 0.00 -0.01 0.03 0.07 -0.05 0.13 0.00 0.00 0.01 7 1 -0.02 0.02 0.01 -0.03 0.10 -0.01 0.00 0.00 0.00 8 1 0.00 -0.07 0.01 -0.06 -0.33 0.08 0.00 0.00 0.00 9 1 0.01 -0.01 0.01 0.07 -0.04 0.00 0.01 0.00 -0.01 10 8 0.01 -0.01 0.00 0.05 -0.07 0.01 0.00 0.00 0.00 11 8 0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 -0.01 12 8 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 0.01 -0.06 -0.07 0.05 0.00 -0.01 0.00 14 8 0.02 0.01 0.00 0.09 0.08 0.01 0.00 0.00 0.00 15 1 0.04 0.03 0.00 0.18 0.15 0.00 0.00 0.00 0.00 16 6 -0.03 0.02 -0.03 -0.16 0.11 -0.15 -0.01 0.00 0.00 17 8 0.02 -0.01 -0.02 0.07 -0.08 -0.13 0.00 0.00 0.00 18 8 -0.02 0.04 0.04 -0.11 0.22 0.25 0.00 0.01 0.01 19 6 0.04 -0.05 -0.01 0.20 -0.27 -0.05 0.01 -0.01 0.00 20 1 0.03 -0.04 -0.01 0.16 -0.23 -0.07 0.00 -0.01 0.00 21 1 0.03 -0.05 -0.01 0.14 -0.22 -0.03 0.01 -0.01 0.00 22 1 0.04 -0.05 -0.01 0.20 -0.25 -0.03 0.01 -0.01 0.00 23 6 0.01 0.00 -0.02 -0.02 0.00 -0.02 -0.01 0.00 0.02 24 6 0.02 -0.02 0.01 0.01 0.00 0.00 0.01 -0.02 0.01 25 6 0.00 0.01 0.01 0.01 0.01 0.01 -0.01 0.00 0.00 26 6 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 27 6 0.00 0.00 -0.02 -0.02 -0.01 -0.02 0.01 0.00 0.01 28 1 0.00 0.00 -0.02 -0.01 0.01 -0.03 -0.01 0.00 0.01 29 1 0.01 0.02 0.01 0.03 0.01 0.01 -0.01 0.01 -0.01 30 1 0.01 0.02 0.01 0.00 0.01 0.01 0.01 0.00 0.00 31 1 0.00 0.00 -0.02 -0.03 0.00 -0.01 0.01 -0.01 0.02 32 1 0.05 0.00 0.03 0.00 0.00 -0.01 0.04 -0.01 0.02 33 8 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 34 8 0.02 -0.06 -0.06 0.01 0.02 0.03 0.02 -0.02 0.01 35 8 0.00 0.01 -0.01 0.01 0.00 0.01 -0.01 0.01 -0.01 36 1 -0.02 0.00 -0.02 0.01 0.00 0.01 -0.01 0.01 -0.01 37 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 38 1 0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 39 6 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 42 6 -0.04 0.24 -0.02 0.00 -0.06 0.01 0.09 0.08 -0.19 43 6 0.07 0.01 -0.02 -0.01 0.00 0.01 -0.04 0.09 0.08 44 6 0.06 -0.02 0.01 -0.02 0.00 -0.01 -0.02 0.06 0.14 45 6 -0.03 -0.09 0.09 0.00 0.03 -0.03 0.00 -0.03 0.06 46 6 -0.10 0.03 0.05 0.02 0.00 -0.01 -0.08 -0.05 -0.10 47 1 0.07 0.15 -0.13 -0.03 -0.03 0.04 0.18 0.00 -0.29 48 1 0.08 0.02 -0.03 -0.03 0.00 0.00 -0.01 0.03 0.26 49 1 -0.02 -0.09 0.10 0.00 0.02 -0.04 0.07 -0.02 0.08 50 1 -0.08 -0.09 -0.05 0.01 0.02 0.01 -0.08 -0.16 -0.16 51 1 0.08 0.01 -0.02 -0.01 0.00 0.01 -0.02 0.07 0.06 52 8 -0.11 -0.03 -0.07 0.02 0.01 0.02 -0.13 -0.05 -0.07 53 8 0.09 -0.07 0.01 -0.01 0.01 0.00 0.05 -0.05 -0.03 54 8 0.02 0.02 0.01 -0.01 -0.01 0.00 0.04 0.03 -0.04 55 1 0.02 0.04 0.02 -0.01 -0.01 0.00 -0.01 0.13 0.02 56 8 0.00 -0.06 -0.07 0.00 0.01 0.02 -0.03 0.02 0.00 57 1 0.01 -0.16 -0.16 -0.01 0.04 0.04 -0.06 0.00 -0.04 58 6 0.00 0.31 0.12 -0.02 -0.08 -0.03 0.29 0.06 0.14 59 8 -0.06 -0.04 0.09 0.02 0.01 -0.02 -0.14 0.00 0.03 60 8 -0.04 -0.01 -0.22 0.01 0.01 0.04 0.12 -0.21 0.22 61 6 0.11 -0.16 0.17 -0.01 0.03 -0.03 -0.11 0.15 -0.19 62 1 0.10 -0.12 0.12 -0.01 0.02 -0.02 -0.09 0.13 -0.25 63 1 0.09 -0.16 0.15 -0.01 0.03 -0.03 0.08 0.00 -0.07 64 1 0.08 -0.11 0.08 -0.01 0.02 -0.01 -0.10 0.17 -0.24 65 6 -0.03 -0.01 -0.11 0.00 0.00 0.01 0.00 -0.03 -0.03 66 6 -0.05 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 67 6 -0.01 0.02 -0.03 0.00 0.00 0.00 -0.01 0.01 0.01 68 6 0.03 0.03 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 69 6 0.01 -0.01 0.06 0.00 0.00 0.00 0.02 -0.02 -0.02 70 1 -0.06 -0.28 -0.22 0.00 0.02 0.02 0.00 -0.07 -0.04 71 1 0.01 0.01 -0.03 0.00 0.00 0.00 0.01 0.01 0.01 72 1 0.08 0.09 0.04 0.00 0.00 0.00 0.00 -0.02 -0.03 73 1 -0.01 0.04 0.07 0.00 0.00 0.00 0.02 -0.01 -0.03 74 1 -0.06 -0.02 -0.02 0.00 0.00 0.00 -0.03 -0.03 -0.01 75 8 -0.04 -0.01 0.05 0.00 0.00 0.00 -0.02 -0.01 -0.01 76 8 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 77 1 0.03 0.02 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.01 78 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 79 1 -0.06 -0.06 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 80 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 81 1 0.10 0.09 -0.01 -0.02 -0.02 0.00 -0.14 -0.09 0.03 82 6 0.03 0.12 -0.18 0.00 -0.01 0.01 0.01 0.01 -0.03 83 8 0.04 -0.04 0.06 0.00 0.00 -0.01 0.02 0.00 0.01 84 8 -0.01 0.00 0.09 0.00 0.00 -0.01 -0.01 0.01 0.02 85 6 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.01 86 1 -0.02 0.01 -0.03 0.00 0.00 0.00 -0.01 0.02 0.01 87 1 -0.02 0.10 0.05 0.00 -0.01 0.00 -0.01 0.03 0.02 88 1 -0.02 -0.01 -0.06 0.00 0.00 0.00 -0.01 -0.01 -0.01 89 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 90 1 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 97 98 99 A A A Frequencies -- 660.9131 680.4963 694.1136 Red. masses -- 5.9715 5.3291 4.8918 Frc consts -- 1.5368 1.4540 1.3886 IR Inten -- 21.1672 30.9405 9.2491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.03 -0.19 -0.01 2 6 0.01 0.06 -0.05 0.00 0.00 0.00 0.00 -0.07 -0.01 3 6 0.03 -0.02 0.00 0.00 0.00 0.00 0.14 0.01 -0.01 4 6 0.05 -0.02 -0.01 0.00 0.00 0.00 0.20 -0.13 0.07 5 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.08 0.14 0.04 6 1 0.03 -0.04 0.01 0.00 0.00 0.00 0.05 0.06 0.03 7 1 0.07 -0.01 -0.05 0.00 0.00 0.00 0.22 -0.11 -0.01 8 1 -0.04 0.06 0.00 0.00 -0.01 0.00 0.12 0.55 -0.01 9 1 0.01 0.04 -0.11 0.00 0.00 0.00 -0.06 -0.04 0.05 10 8 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.07 0.06 -0.11 11 8 -0.09 0.07 -0.09 0.00 0.00 0.00 -0.01 -0.07 0.08 12 8 0.01 -0.03 0.01 0.00 0.00 0.00 -0.01 0.10 -0.05 13 1 0.01 -0.03 0.00 0.00 0.00 0.00 -0.10 -0.06 0.03 14 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.07 -0.04 0.00 15 1 -0.03 -0.01 0.00 0.01 0.01 0.00 -0.28 -0.25 -0.01 16 6 -0.01 0.02 -0.02 0.00 0.00 0.00 -0.18 -0.04 0.02 17 8 0.00 -0.01 -0.02 0.00 0.00 0.00 0.05 0.01 -0.01 18 8 -0.01 0.02 0.02 0.00 0.00 0.00 -0.10 0.12 0.02 19 6 0.02 -0.03 -0.01 0.00 0.00 0.00 0.06 -0.09 -0.02 20 1 0.02 -0.03 0.00 0.00 0.00 0.00 0.01 -0.04 -0.03 21 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.07 -0.10 -0.03 22 1 0.02 -0.03 0.00 0.00 0.00 0.00 0.05 -0.07 -0.03 23 6 0.07 0.01 0.29 0.00 0.00 0.00 0.01 0.06 0.05 24 6 -0.02 0.03 -0.02 -0.01 0.00 0.00 0.02 0.00 -0.01 25 6 -0.07 -0.09 -0.13 -0.01 -0.01 0.00 0.03 0.00 -0.02 26 6 0.14 -0.17 -0.02 0.01 -0.01 0.00 -0.07 0.06 -0.02 27 6 0.19 0.03 0.22 0.01 0.00 0.01 -0.06 0.07 0.01 28 1 0.01 -0.05 0.36 0.00 0.00 0.00 -0.02 0.02 0.12 29 1 -0.29 -0.16 -0.17 -0.02 -0.01 0.00 0.07 0.03 -0.03 30 1 -0.03 -0.21 -0.09 0.01 -0.01 0.00 -0.11 0.08 -0.07 31 1 0.23 0.00 0.21 0.02 0.00 0.01 -0.02 0.06 -0.09 32 1 -0.04 0.03 -0.03 -0.01 0.00 0.00 -0.01 -0.02 0.00 33 8 0.12 -0.02 0.08 0.00 0.00 0.00 0.03 0.00 0.01 34 8 -0.05 0.00 -0.09 -0.01 -0.01 0.01 -0.01 0.02 -0.03 35 8 -0.11 0.04 -0.06 0.00 0.00 0.00 0.02 0.00 0.02 36 1 -0.07 -0.01 0.01 -0.01 0.00 -0.01 0.06 -0.01 0.05 37 8 0.01 0.07 -0.07 0.00 0.00 0.00 -0.01 -0.02 0.00 38 1 -0.19 -0.03 0.06 -0.01 0.00 0.00 0.07 0.04 -0.04 39 6 -0.11 -0.04 0.14 0.00 0.00 0.00 0.02 -0.01 -0.02 40 8 0.03 0.04 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.01 41 8 0.00 -0.03 -0.07 0.00 0.00 0.00 0.00 -0.01 0.02 42 6 -0.01 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.01 0.01 43 6 0.01 -0.01 -0.01 -0.04 0.00 0.00 0.02 0.00 0.00 44 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.02 45 6 -0.01 -0.03 0.05 0.03 0.00 0.00 -0.03 -0.03 0.05 46 6 -0.04 0.00 0.02 0.01 -0.01 -0.01 -0.03 0.00 0.01 47 1 0.00 -0.04 -0.02 0.01 0.00 -0.03 -0.02 -0.02 0.01 48 1 0.03 0.01 0.00 0.02 0.00 0.04 0.00 0.01 0.01 49 1 -0.02 -0.02 0.06 0.02 0.01 0.00 -0.02 -0.02 0.06 50 1 0.01 0.05 -0.01 0.02 -0.04 -0.03 -0.01 0.03 0.00 51 1 0.00 -0.01 -0.03 -0.07 0.01 0.00 0.02 -0.01 -0.02 52 8 0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 -0.01 53 8 -0.02 0.00 0.01 0.04 -0.09 -0.09 0.00 0.00 0.01 54 8 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 55 1 0.01 0.02 0.00 0.00 0.01 0.00 0.01 0.02 0.00 56 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 57 1 0.01 -0.06 -0.05 -0.01 0.03 0.02 -0.01 -0.06 -0.07 58 6 0.00 0.03 0.00 0.02 0.02 0.01 0.00 -0.01 0.00 59 8 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 60 8 -0.02 0.00 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 61 6 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 62 1 0.00 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 63 1 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 64 1 0.01 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 65 6 0.00 0.01 0.00 -0.12 0.23 0.08 -0.01 0.02 0.00 66 6 0.01 0.00 0.00 0.15 0.01 -0.07 0.04 0.01 -0.01 67 6 0.01 0.00 0.00 0.06 -0.12 0.06 0.02 0.00 0.00 68 6 -0.01 -0.01 -0.02 0.05 0.03 0.23 -0.02 -0.02 -0.01 69 6 -0.02 -0.01 -0.02 -0.06 0.25 0.10 -0.03 -0.01 -0.01 70 1 -0.01 0.03 0.02 -0.18 0.28 0.10 -0.03 0.03 0.01 71 1 0.01 0.01 0.01 -0.15 -0.20 0.03 0.01 0.01 0.01 72 1 -0.02 -0.03 -0.02 -0.06 0.00 0.22 -0.03 -0.03 -0.01 73 1 -0.01 -0.03 -0.02 -0.10 0.34 0.12 -0.03 -0.03 -0.03 74 1 0.02 0.00 0.00 0.16 0.01 -0.06 0.05 -0.01 -0.01 75 8 0.01 0.00 0.00 0.04 0.02 0.07 0.01 0.00 0.01 76 8 0.00 0.00 0.00 -0.07 0.01 -0.10 -0.01 0.00 -0.02 77 1 0.00 0.00 0.01 -0.04 0.08 0.18 0.00 0.01 0.03 78 8 0.01 0.01 0.01 -0.06 -0.07 -0.05 0.00 0.01 0.01 79 1 0.01 0.02 0.01 -0.08 0.02 0.00 0.01 0.02 0.01 80 8 0.00 0.00 0.00 -0.02 -0.08 -0.05 0.00 0.00 0.00 81 1 -0.01 0.01 0.01 0.19 -0.21 -0.12 -0.02 0.01 0.00 82 6 0.00 -0.01 0.02 0.00 0.11 0.02 0.00 0.01 0.00 83 8 0.00 0.00 0.00 -0.06 -0.04 -0.02 -0.01 0.00 0.00 84 8 0.00 0.00 -0.01 0.08 -0.06 -0.02 0.01 0.00 0.00 85 6 0.00 0.00 0.00 0.01 -0.10 -0.08 0.00 -0.01 0.00 86 1 0.00 0.00 0.00 0.06 -0.16 -0.12 0.01 -0.01 -0.01 87 1 0.00 -0.01 0.00 0.06 -0.13 -0.11 0.01 -0.01 -0.01 88 1 0.00 0.00 0.01 0.06 0.01 0.00 0.01 0.01 0.00 89 6 -0.06 0.07 -0.07 0.00 0.00 0.00 -0.01 0.01 -0.01 90 1 -0.11 0.10 -0.13 0.00 0.00 0.00 0.01 0.00 0.01 91 1 -0.05 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.03 -0.02 92 1 -0.08 0.03 -0.06 0.00 0.00 0.00 0.00 0.01 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 705.7391 720.1371 730.9849 Red. masses -- 5.1750 5.0010 5.4495 Frc consts -- 1.5186 1.5280 1.7156 IR Inten -- 3.7477 8.7925 12.6100 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 -0.01 0.02 0.00 -0.02 0.03 -0.02 2 6 0.01 0.01 -0.01 0.01 0.02 -0.01 0.03 -0.06 0.00 3 6 -0.03 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.02 4 6 -0.06 0.03 -0.01 -0.02 0.01 0.00 -0.06 0.03 0.00 5 6 -0.03 -0.03 0.00 -0.01 -0.01 0.00 -0.03 -0.01 0.01 6 1 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.02 0.02 7 1 -0.07 0.03 0.00 -0.02 0.01 0.00 -0.08 0.01 -0.01 8 1 -0.02 -0.14 0.02 -0.01 -0.05 0.01 0.00 -0.14 0.04 9 1 0.02 0.01 -0.02 0.01 0.02 -0.02 0.06 -0.06 0.00 10 8 0.02 -0.02 0.02 0.01 -0.01 0.01 0.01 0.00 -0.01 11 8 0.03 0.00 -0.02 0.04 -0.01 -0.01 0.02 -0.03 -0.01 12 8 0.00 -0.02 0.01 0.00 -0.02 0.01 -0.01 0.03 -0.01 13 1 0.02 0.01 -0.01 0.01 0.01 0.00 -0.03 -0.01 0.01 14 8 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.07 0.06 0.00 0.03 0.02 0.00 0.05 0.04 0.01 16 6 0.04 0.01 0.00 0.02 0.00 0.00 0.03 -0.01 0.00 17 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 18 8 0.03 -0.03 -0.01 0.01 -0.01 0.00 0.03 -0.03 -0.01 19 6 -0.02 0.02 0.00 -0.01 0.01 0.00 -0.02 0.03 0.01 20 1 -0.01 0.02 0.01 -0.01 0.01 0.00 -0.02 0.03 0.00 21 1 -0.02 0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 22 1 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.02 0.02 0.00 23 6 0.00 -0.04 0.02 0.02 -0.13 0.07 0.00 0.27 0.00 24 6 0.08 0.04 -0.01 0.07 0.10 -0.05 0.06 0.00 0.00 25 6 0.07 0.04 -0.05 0.12 0.05 -0.11 0.01 0.02 0.01 26 6 -0.05 0.02 -0.01 -0.07 0.04 -0.02 -0.03 0.00 -0.01 27 6 -0.08 -0.06 -0.03 -0.15 -0.07 0.01 0.08 0.04 -0.12 28 1 0.06 -0.02 -0.01 0.12 -0.15 0.10 -0.04 0.39 -0.15 29 1 0.11 0.07 -0.05 0.19 0.09 -0.11 0.03 0.03 0.02 30 1 -0.03 0.02 0.01 -0.09 0.03 -0.03 -0.01 -0.02 0.04 31 1 -0.11 -0.02 -0.04 -0.19 -0.03 0.01 0.12 0.08 -0.33 32 1 0.08 0.04 -0.01 0.07 0.10 -0.03 0.03 -0.02 -0.05 33 8 0.01 0.01 0.02 0.03 0.03 0.05 0.03 -0.08 0.04 34 8 0.04 0.06 -0.04 0.02 0.07 -0.07 0.02 0.04 -0.05 35 8 0.01 -0.02 0.02 0.03 -0.04 0.05 0.00 0.00 0.00 36 1 0.08 -0.03 0.08 0.17 -0.08 0.18 0.01 0.03 -0.02 37 8 -0.02 -0.02 0.01 -0.03 -0.02 -0.01 -0.02 -0.03 0.05 38 1 0.01 0.00 -0.01 0.01 0.01 -0.03 0.06 0.00 0.00 39 6 -0.01 -0.01 0.03 0.07 -0.05 0.01 -0.27 0.08 0.11 40 8 0.01 0.02 0.01 0.03 0.08 0.05 -0.05 -0.17 -0.13 41 8 -0.01 0.00 -0.02 -0.07 0.01 -0.06 0.15 -0.03 0.07 42 6 -0.02 -0.02 0.00 -0.03 -0.03 0.03 -0.02 -0.01 0.03 43 6 0.10 0.03 0.00 -0.04 -0.04 -0.01 0.00 -0.03 0.01 44 6 -0.02 0.03 0.07 0.00 0.04 0.05 0.00 0.03 0.05 45 6 -0.10 -0.07 0.13 -0.09 -0.10 0.18 -0.06 -0.06 0.12 46 6 -0.08 0.02 0.01 -0.05 -0.01 0.08 -0.05 0.03 0.02 47 1 -0.04 0.00 0.03 -0.07 -0.03 0.01 -0.04 0.01 0.06 48 1 -0.07 0.02 0.01 -0.01 0.06 0.00 -0.01 0.04 0.02 49 1 -0.06 -0.06 0.15 -0.14 -0.06 0.22 -0.04 -0.06 0.13 50 1 -0.07 0.04 0.01 0.01 0.06 0.05 -0.03 0.08 0.01 51 1 0.12 0.01 -0.04 -0.06 -0.05 -0.06 -0.01 -0.04 -0.03 52 8 0.02 -0.01 -0.02 0.02 -0.01 -0.05 0.03 -0.01 -0.03 53 8 0.03 0.00 0.06 -0.05 -0.03 -0.03 -0.03 -0.02 0.00 54 8 0.03 0.01 0.01 0.06 0.06 -0.02 0.04 0.04 -0.02 55 1 0.00 0.03 0.04 0.04 0.03 0.01 0.03 0.05 0.00 56 8 0.00 -0.03 -0.04 0.00 -0.03 -0.04 0.00 -0.03 -0.03 57 1 -0.01 -0.17 -0.18 -0.01 -0.22 -0.23 0.00 -0.15 -0.15 58 6 -0.02 -0.04 -0.02 -0.01 -0.04 -0.01 -0.02 -0.04 -0.01 59 8 0.02 0.00 -0.01 0.03 0.00 -0.03 0.03 0.00 -0.02 60 8 0.01 0.01 0.01 0.01 0.00 0.01 0.00 0.01 0.00 61 6 -0.01 0.01 -0.01 -0.02 0.02 -0.02 -0.01 0.01 -0.01 62 1 -0.01 0.01 0.00 -0.02 0.01 0.00 -0.01 0.01 0.01 63 1 -0.02 0.02 -0.01 -0.04 0.03 -0.03 -0.03 0.03 -0.02 64 1 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 65 6 -0.03 0.04 0.02 0.00 0.02 -0.03 -0.01 0.02 -0.02 66 6 0.23 0.07 -0.04 -0.14 -0.04 0.02 -0.05 -0.02 0.01 67 6 0.14 -0.01 0.00 -0.09 0.00 0.02 -0.03 0.00 0.01 68 6 -0.13 -0.13 -0.08 0.08 0.07 0.04 0.03 0.02 0.00 69 6 -0.19 -0.15 -0.04 0.09 0.12 -0.01 0.02 0.05 -0.02 70 1 -0.09 -0.02 -0.01 -0.01 0.13 0.03 -0.03 0.09 0.01 71 1 0.11 0.06 0.03 -0.08 -0.03 0.00 -0.03 -0.01 0.00 72 1 -0.18 -0.12 -0.08 0.09 0.01 0.02 0.02 -0.02 -0.01 73 1 -0.17 -0.28 -0.21 0.09 0.20 0.13 0.03 0.07 0.05 74 1 0.31 -0.08 -0.03 -0.19 0.06 0.02 -0.07 0.03 0.01 75 8 0.04 0.03 0.09 0.00 -0.03 -0.06 0.01 -0.02 -0.02 76 8 -0.06 -0.01 -0.11 0.03 0.01 0.06 0.01 0.00 0.02 77 1 -0.02 0.08 0.18 0.01 -0.04 -0.10 0.01 -0.01 -0.04 78 8 0.03 0.07 0.04 -0.01 -0.03 -0.02 0.00 -0.01 0.00 79 1 0.07 0.10 0.04 -0.04 -0.03 -0.01 -0.01 0.00 0.00 80 8 -0.04 0.05 0.02 0.04 -0.04 -0.01 0.02 -0.02 0.00 81 1 -0.14 0.08 0.04 0.08 -0.07 -0.03 0.02 -0.02 -0.01 82 6 0.00 0.06 -0.05 0.00 -0.05 0.06 0.00 -0.02 0.04 83 8 -0.04 -0.01 0.01 0.01 0.01 -0.02 0.00 0.01 -0.01 84 8 0.01 -0.03 0.01 0.01 0.02 -0.01 0.01 0.01 -0.01 85 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 86 1 0.02 -0.04 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 87 1 0.02 -0.01 -0.02 0.00 -0.02 -0.01 0.00 -0.01 -0.01 88 1 0.02 0.03 0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 89 6 -0.01 0.01 -0.01 -0.02 0.03 -0.02 0.00 -0.01 0.00 90 1 -0.02 0.01 -0.03 -0.07 0.03 -0.09 0.08 -0.01 0.13 91 1 0.00 -0.03 0.01 0.03 -0.12 0.04 -0.10 0.25 -0.11 92 1 -0.02 0.00 -0.02 -0.08 0.03 -0.09 0.12 -0.06 0.17 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 104 105 A A A Frequencies -- 759.8458 764.2246 768.1734 Red. masses -- 5.6107 5.6170 6.5965 Frc consts -- 1.9086 1.9328 2.2934 IR Inten -- 19.6193 30.7644 16.3712 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 0.05 0.13 0.05 0.00 -0.32 0.04 2 6 0.03 -0.05 0.01 -0.09 0.12 -0.02 0.04 0.04 0.04 3 6 0.04 0.01 0.03 -0.12 -0.01 -0.09 0.02 0.00 0.03 4 6 -0.04 0.02 0.01 0.11 -0.06 -0.01 -0.06 0.03 -0.02 5 6 -0.03 0.00 0.01 0.09 0.01 -0.02 -0.03 -0.02 -0.01 6 1 0.04 0.01 0.03 -0.15 -0.01 -0.06 0.10 -0.05 -0.01 7 1 -0.06 0.00 -0.03 0.16 -0.01 0.10 -0.06 0.03 -0.02 8 1 0.01 -0.07 0.04 -0.01 0.02 -0.06 -0.05 0.47 -0.10 9 1 0.03 -0.05 0.00 -0.15 0.14 -0.01 0.07 0.04 0.06 10 8 0.00 0.00 -0.04 0.03 0.00 0.11 -0.03 0.04 -0.03 11 8 0.05 -0.04 0.00 -0.03 0.04 0.01 -0.03 0.02 -0.01 12 8 -0.01 0.02 -0.01 0.02 -0.07 0.04 0.00 0.00 0.00 13 1 -0.04 -0.03 0.03 0.13 0.11 -0.08 -0.01 -0.02 0.02 14 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.01 15 1 0.04 0.03 0.00 -0.12 -0.09 0.00 0.12 0.08 -0.02 16 6 0.03 0.02 -0.01 -0.14 -0.14 0.09 0.19 0.34 -0.20 17 8 0.01 0.00 0.03 -0.01 0.01 -0.10 -0.02 -0.04 0.07 18 8 0.01 -0.02 0.00 -0.01 0.07 -0.01 -0.09 -0.07 0.04 19 6 -0.02 0.02 0.00 0.03 -0.04 -0.01 0.02 -0.03 0.00 20 1 -0.03 0.03 0.00 0.10 -0.10 0.02 -0.08 0.05 -0.02 21 1 0.00 -0.01 -0.01 -0.02 0.05 0.03 0.06 -0.11 -0.03 22 1 -0.02 0.02 -0.01 0.05 -0.03 0.03 -0.01 -0.05 -0.05 23 6 0.03 -0.09 0.07 -0.05 -0.02 -0.11 -0.05 0.03 -0.06 24 6 -0.01 -0.13 0.08 0.05 -0.08 0.08 0.03 0.00 0.00 25 6 -0.05 -0.02 0.10 -0.08 -0.01 0.09 -0.01 -0.01 -0.02 26 6 -0.13 0.13 -0.04 0.08 -0.06 0.02 0.10 -0.08 0.03 27 6 -0.09 -0.02 -0.02 0.03 -0.04 0.01 0.05 0.01 0.04 28 1 0.03 -0.06 0.03 -0.07 -0.01 -0.13 -0.06 -0.01 -0.02 29 1 0.01 0.01 0.11 -0.16 -0.05 0.08 -0.07 -0.01 -0.04 30 1 -0.08 0.19 -0.11 0.14 -0.06 0.07 0.08 -0.10 0.07 31 1 -0.08 -0.01 -0.09 0.00 -0.05 0.15 0.05 -0.03 0.15 32 1 -0.11 -0.19 0.10 0.08 -0.08 0.10 0.08 0.03 0.02 33 8 0.11 0.03 -0.07 -0.04 0.01 -0.06 -0.08 0.00 0.01 34 8 -0.04 -0.01 0.02 0.08 0.00 0.01 0.05 0.01 0.03 35 8 0.04 0.03 0.00 -0.04 0.04 -0.05 -0.05 0.01 -0.03 36 1 -0.04 0.07 -0.09 -0.15 0.10 -0.17 -0.04 0.02 -0.03 37 8 0.05 0.03 -0.05 0.02 0.02 0.00 -0.02 -0.01 0.02 38 1 0.18 0.10 -0.13 -0.06 -0.02 0.05 -0.12 -0.05 0.10 39 6 -0.12 -0.03 0.17 0.05 0.02 -0.07 0.11 0.02 -0.14 40 8 0.07 0.06 0.00 -0.02 -0.01 0.00 -0.04 -0.03 0.01 41 8 -0.01 -0.03 -0.09 0.00 0.02 0.03 -0.01 0.03 0.05 42 6 0.06 -0.09 -0.05 0.03 0.02 0.01 0.04 -0.02 -0.03 43 6 -0.01 -0.09 0.12 0.02 -0.08 0.09 0.00 -0.06 0.08 44 6 -0.01 0.04 0.11 -0.03 0.06 0.14 -0.05 0.05 0.11 45 6 0.03 0.05 -0.10 -0.06 -0.03 0.06 -0.04 -0.01 0.02 46 6 -0.07 -0.02 -0.15 -0.07 0.10 -0.07 -0.03 0.02 -0.05 47 1 0.20 -0.16 -0.08 0.04 0.09 0.15 0.09 -0.01 0.02 48 1 0.00 0.04 0.14 -0.04 0.07 0.11 -0.07 0.05 0.09 49 1 0.15 0.00 -0.13 0.08 -0.09 0.03 0.03 -0.03 0.01 50 1 -0.12 -0.02 -0.09 -0.14 0.07 0.00 -0.07 0.00 -0.01 51 1 0.03 -0.11 0.13 0.05 -0.11 0.07 0.04 -0.08 0.07 52 8 0.14 -0.03 0.02 0.09 -0.04 -0.05 0.08 -0.03 -0.03 53 8 -0.02 -0.01 0.05 -0.02 -0.02 0.04 -0.01 -0.01 0.03 54 8 0.03 0.03 -0.05 0.06 0.06 -0.05 0.05 0.04 -0.04 55 1 0.03 0.16 -0.06 0.04 0.14 -0.03 0.02 0.09 -0.01 56 8 -0.02 0.01 0.02 -0.01 -0.04 -0.04 -0.01 -0.02 -0.01 57 1 -0.02 0.12 0.12 -0.01 -0.11 -0.10 -0.02 -0.04 -0.05 58 6 -0.01 0.11 0.00 -0.05 -0.05 -0.03 -0.03 0.00 -0.02 59 8 -0.05 0.01 0.03 0.01 0.01 0.00 -0.02 0.01 0.02 60 8 -0.07 0.02 -0.04 -0.01 0.03 -0.01 -0.03 0.02 -0.01 61 6 0.04 -0.06 0.07 0.01 -0.01 0.01 0.02 -0.03 0.03 62 1 0.04 -0.05 0.04 0.00 0.00 0.01 0.02 -0.02 0.02 63 1 0.05 -0.07 0.07 -0.01 0.00 0.00 0.02 -0.03 0.04 64 1 0.03 -0.04 0.02 0.01 -0.01 0.01 0.01 -0.01 0.01 65 6 -0.03 0.06 -0.03 -0.04 0.06 -0.03 -0.02 0.04 -0.02 66 6 -0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.02 -0.01 0.00 67 6 -0.02 0.00 0.02 -0.02 0.00 0.02 -0.01 0.00 0.01 68 6 -0.01 -0.02 -0.05 0.00 -0.01 -0.04 0.00 -0.01 -0.03 69 6 -0.01 0.04 -0.07 -0.01 0.04 -0.06 0.00 0.03 -0.04 70 1 -0.10 0.15 0.02 -0.09 0.15 0.01 -0.07 0.10 0.01 71 1 0.00 0.01 0.02 -0.01 0.01 0.02 0.00 0.00 0.01 72 1 -0.03 -0.10 -0.08 -0.02 -0.09 -0.08 -0.02 -0.07 -0.06 73 1 0.02 0.02 -0.01 0.02 0.03 0.01 0.02 0.02 0.00 74 1 -0.03 0.01 0.00 -0.04 0.01 0.00 -0.03 0.01 0.00 75 8 0.01 -0.02 -0.01 0.01 -0.02 -0.02 0.01 -0.01 -0.01 76 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 77 1 0.01 0.01 -0.01 0.01 0.00 -0.02 0.00 0.00 -0.01 78 8 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.00 79 1 0.02 0.03 0.01 0.01 0.03 0.01 0.01 0.02 0.01 80 8 0.02 -0.01 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 81 1 -0.05 0.00 0.01 -0.02 0.01 0.01 -0.03 0.00 0.01 82 6 0.00 -0.01 0.05 0.00 -0.01 0.05 0.00 -0.01 0.03 83 8 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 84 8 0.01 0.01 -0.01 0.02 0.01 -0.01 0.01 0.00 -0.01 85 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 86 1 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.01 87 1 0.01 -0.03 -0.02 0.01 -0.03 -0.02 0.01 -0.02 -0.01 88 1 0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 89 6 -0.01 0.03 -0.02 0.02 -0.03 0.03 0.01 -0.02 0.02 90 1 -0.09 0.07 -0.11 0.04 -0.04 0.05 0.06 -0.05 0.07 91 1 0.00 -0.10 0.05 0.01 0.02 0.00 0.01 0.04 -0.02 92 1 -0.06 0.00 -0.04 0.03 -0.01 0.03 0.04 0.00 0.02 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 770.9993 776.4018 814.3150 Red. masses -- 5.0976 4.9594 6.5629 Frc consts -- 1.7853 1.7614 2.5641 IR Inten -- 14.0301 16.9650 66.0059 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.01 0.07 -0.11 0.12 0.00 0.00 -0.01 2 6 0.01 0.00 0.02 -0.07 0.19 0.01 0.00 -0.03 0.03 3 6 0.01 0.00 0.01 -0.17 -0.01 -0.10 0.02 0.00 0.02 4 6 -0.02 0.01 -0.01 0.07 -0.04 -0.02 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 0.08 -0.01 -0.03 0.01 0.00 -0.02 6 1 0.03 -0.01 0.00 -0.14 -0.04 -0.11 0.03 0.00 0.01 7 1 -0.02 0.01 0.00 0.13 0.03 0.14 0.00 0.00 0.00 8 1 -0.01 0.14 -0.03 -0.05 0.44 -0.17 0.01 -0.01 -0.01 9 1 0.01 0.01 0.03 -0.12 0.22 0.06 0.01 -0.04 0.02 10 8 -0.01 0.01 -0.01 0.03 0.04 0.13 -0.02 0.00 -0.01 11 8 0.01 -0.01 0.01 0.00 0.03 0.02 -0.02 0.03 0.01 12 8 0.00 0.00 0.00 0.02 -0.10 0.05 0.00 0.02 -0.01 13 1 -0.01 0.00 0.01 0.18 0.15 -0.11 -0.03 -0.02 0.02 14 8 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 15 1 0.04 0.02 -0.01 -0.03 -0.03 -0.02 0.00 -0.01 0.00 16 6 0.06 0.10 -0.06 0.00 0.13 -0.06 0.00 -0.01 0.00 17 8 -0.01 -0.01 0.02 -0.04 -0.02 -0.06 0.00 0.00 0.00 18 8 -0.03 -0.02 0.01 -0.09 0.02 0.01 0.00 0.00 0.00 19 6 0.00 -0.01 0.00 0.06 -0.08 -0.01 0.00 0.00 0.00 20 1 -0.02 0.01 0.00 0.06 -0.10 0.01 0.00 0.01 0.00 21 1 0.02 -0.03 -0.01 0.03 -0.03 0.01 0.00 0.00 0.00 22 1 0.00 -0.02 -0.02 0.06 -0.08 0.00 0.00 0.00 0.00 23 6 0.00 -0.08 -0.01 0.05 -0.01 -0.03 0.00 -0.04 -0.03 24 6 0.01 -0.17 0.12 -0.02 0.08 -0.01 -0.01 0.05 0.01 25 6 -0.12 -0.04 0.16 0.04 0.05 0.02 -0.04 -0.01 0.06 26 6 -0.04 0.05 -0.02 -0.05 0.01 -0.02 0.00 -0.03 -0.01 27 6 -0.01 0.00 0.00 -0.07 -0.11 -0.09 0.02 0.02 -0.02 28 1 -0.04 -0.07 -0.03 0.14 0.11 -0.18 -0.02 -0.03 -0.05 29 1 -0.15 -0.07 0.17 0.08 0.02 0.06 -0.09 -0.08 0.09 30 1 0.02 0.11 -0.06 0.03 0.01 0.03 0.00 -0.03 -0.01 31 1 -0.01 -0.02 0.03 -0.11 -0.02 -0.17 0.00 0.04 -0.02 32 1 -0.04 -0.20 0.15 -0.04 0.07 -0.09 0.02 0.06 -0.05 33 8 0.05 0.03 -0.10 0.09 -0.02 0.00 0.01 -0.01 -0.04 34 8 0.02 -0.04 -0.05 -0.04 0.01 -0.02 0.01 -0.01 -0.02 35 8 0.01 0.05 -0.04 0.05 -0.04 0.04 0.02 -0.02 0.01 36 1 -0.17 0.12 -0.21 0.05 -0.04 0.04 -0.04 0.02 -0.06 37 8 0.05 0.04 -0.04 0.00 0.00 0.00 0.01 0.01 0.00 38 1 0.10 0.08 -0.07 0.06 0.01 -0.05 0.01 0.01 0.00 39 6 -0.06 -0.02 0.09 -0.15 0.02 0.13 -0.04 -0.01 0.05 40 8 0.04 0.05 0.01 0.02 -0.02 -0.04 0.02 0.03 0.01 41 8 -0.01 -0.01 -0.05 0.04 -0.01 -0.03 0.00 -0.01 -0.03 42 6 -0.08 0.14 0.12 -0.01 -0.05 -0.02 0.09 0.01 -0.01 43 6 0.03 0.03 -0.08 -0.01 0.03 -0.03 -0.18 -0.08 0.03 44 6 0.08 -0.05 -0.05 0.00 -0.01 -0.05 -0.10 0.08 0.08 45 6 -0.01 -0.05 0.08 0.02 0.01 -0.03 0.00 -0.04 0.07 46 6 -0.03 0.16 0.06 0.02 -0.07 0.02 0.10 0.01 0.05 47 1 -0.22 0.29 0.29 0.01 -0.11 -0.12 0.10 0.03 0.04 48 1 0.10 -0.03 -0.07 0.00 -0.02 -0.04 -0.07 0.08 0.14 49 1 0.04 -0.08 0.06 -0.04 0.04 -0.01 -0.04 -0.03 0.08 50 1 -0.04 0.13 0.06 0.07 -0.04 -0.02 0.13 0.07 0.06 51 1 -0.02 0.05 -0.09 -0.02 0.04 -0.02 -0.11 -0.11 0.04 52 8 -0.09 0.03 -0.01 -0.02 0.02 0.03 0.06 -0.05 -0.11 53 8 0.01 -0.01 -0.02 0.00 0.01 -0.02 -0.06 0.08 -0.10 54 8 -0.01 -0.01 0.03 -0.02 -0.02 0.02 0.06 0.06 -0.05 55 1 0.01 -0.01 0.00 -0.02 -0.06 0.01 0.04 -0.02 -0.01 56 8 0.01 -0.03 -0.04 0.00 0.02 0.02 -0.01 -0.01 -0.01 57 1 0.04 -0.12 -0.10 0.01 0.05 0.05 0.01 -0.08 -0.07 58 6 -0.02 -0.15 -0.01 0.03 0.06 0.02 -0.04 -0.04 -0.04 59 8 0.09 -0.01 -0.05 -0.02 0.00 0.01 -0.02 0.02 0.01 60 8 0.08 -0.01 0.04 -0.01 -0.01 0.00 -0.02 0.03 0.00 61 6 -0.06 0.07 -0.08 0.01 -0.01 0.01 0.01 -0.02 0.03 62 1 -0.06 0.04 -0.03 0.01 -0.01 0.00 0.01 -0.01 0.02 63 1 -0.09 0.11 -0.10 0.02 -0.01 0.01 0.01 -0.03 0.02 64 1 -0.03 0.04 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 65 6 0.01 -0.02 0.01 0.01 -0.02 0.01 0.12 -0.16 0.10 66 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 0.02 0.01 67 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.11 -0.12 0.08 68 6 0.01 0.01 0.02 0.00 0.00 0.02 0.03 0.03 0.06 69 6 0.00 -0.01 0.03 0.00 -0.01 0.02 0.24 0.01 -0.04 70 1 0.03 -0.04 -0.01 0.03 -0.05 0.00 0.08 -0.36 0.02 71 1 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.11 -0.23 0.02 72 1 0.02 0.04 0.03 0.01 0.03 0.03 -0.13 0.03 0.06 73 1 -0.02 0.01 0.02 0.00 -0.01 0.00 0.23 0.01 -0.06 74 1 0.00 0.01 0.01 0.01 0.00 0.00 0.10 -0.06 -0.10 75 8 0.01 0.00 0.00 0.00 0.01 0.01 -0.14 0.11 0.12 76 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.03 -0.13 77 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.06 0.04 0.12 78 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.07 -0.05 79 1 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.04 0.09 0.00 80 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 0.07 0.02 81 1 0.05 0.02 -0.01 0.01 -0.01 -0.01 -0.06 0.01 0.00 82 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 -0.02 -0.11 83 8 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 0.02 84 8 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.01 0.01 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 86 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.04 0.09 0.06 87 1 0.00 0.01 0.01 0.00 0.01 0.01 -0.05 0.09 0.08 88 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.05 -0.05 89 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.01 90 1 -0.05 0.03 -0.06 -0.02 0.03 -0.01 -0.02 0.01 -0.03 91 1 0.01 -0.08 0.05 -0.03 0.03 -0.01 0.01 -0.05 0.03 92 1 -0.03 -0.01 -0.03 0.01 -0.02 0.03 -0.02 -0.01 -0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 818.7699 822.8522 837.4357 Red. masses -- 5.5048 5.4023 5.7057 Frc consts -- 2.1743 2.1551 2.3575 IR Inten -- 7.2699 3.7197 20.7125 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.02 0.00 -0.03 -0.02 0.00 0.03 2 6 0.00 -0.01 0.01 -0.02 -0.07 0.10 0.02 0.07 -0.12 3 6 0.01 0.00 0.01 0.05 0.00 0.06 -0.06 0.00 -0.08 4 6 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.02 5 6 0.00 0.00 -0.01 0.02 0.00 -0.05 -0.04 0.02 0.09 6 1 0.01 0.00 0.01 0.09 0.00 0.03 -0.11 0.00 -0.05 7 1 0.00 0.00 -0.01 0.02 -0.01 0.00 -0.03 0.00 -0.02 8 1 0.00 -0.01 0.00 0.04 -0.01 -0.05 -0.04 -0.06 0.10 9 1 0.00 -0.01 0.00 0.04 -0.10 0.06 -0.06 0.11 -0.07 10 8 -0.01 0.00 -0.01 -0.07 0.00 -0.03 0.10 0.01 0.03 11 8 -0.01 0.01 0.00 -0.06 0.10 0.03 0.07 -0.14 -0.03 12 8 0.00 0.01 0.00 0.00 0.05 -0.03 0.00 -0.06 0.04 13 1 -0.01 -0.01 0.01 -0.07 -0.06 0.04 0.08 0.07 -0.04 14 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.01 15 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 16 6 0.00 0.00 0.00 -0.02 -0.02 0.01 0.02 0.02 -0.01 17 8 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 20 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 23 6 -0.01 -0.01 -0.01 0.00 -0.09 -0.10 0.00 0.10 0.14 24 6 0.01 0.01 0.01 -0.02 0.16 0.01 -0.04 -0.15 -0.02 25 6 -0.01 0.00 0.02 -0.05 0.00 0.09 -0.03 -0.05 0.00 26 6 0.01 -0.01 0.00 0.04 -0.09 -0.03 -0.08 0.11 0.01 27 6 0.00 0.00 0.00 0.05 0.03 -0.06 -0.05 0.00 0.08 28 1 -0.02 -0.01 -0.02 -0.03 -0.05 -0.16 -0.03 0.03 0.23 29 1 -0.04 -0.03 0.03 -0.17 -0.16 0.17 0.06 0.05 -0.03 30 1 0.01 -0.02 0.00 0.04 -0.12 0.02 -0.10 0.16 -0.10 31 1 -0.01 0.01 0.01 -0.01 0.11 -0.04 0.04 -0.10 0.01 32 1 0.01 0.01 -0.01 0.07 0.21 -0.15 -0.14 -0.20 0.08 33 8 0.00 0.00 -0.02 0.00 -0.04 -0.06 0.03 0.03 0.01 34 8 0.01 0.01 -0.01 0.03 -0.01 -0.03 -0.05 -0.03 -0.04 35 8 0.00 0.00 0.00 0.03 -0.04 0.03 0.01 0.03 -0.01 36 1 -0.03 0.02 -0.03 -0.06 0.01 -0.08 0.00 0.02 0.00 37 8 0.00 0.00 0.00 0.00 0.01 0.02 0.03 0.02 -0.04 38 1 -0.01 0.00 0.01 -0.02 0.00 0.04 0.10 0.05 -0.10 39 6 0.00 0.00 0.00 -0.10 -0.02 0.10 0.09 0.01 -0.08 40 8 0.00 0.01 0.00 0.06 0.07 0.02 -0.05 -0.07 -0.01 41 8 0.00 0.00 0.00 -0.01 -0.03 -0.06 0.01 0.03 0.05 42 6 0.05 -0.01 -0.04 0.15 0.06 -0.12 0.21 0.10 -0.12 43 6 0.03 0.06 -0.03 0.02 0.08 -0.05 -0.04 0.08 -0.07 44 6 -0.03 0.02 0.02 -0.11 0.06 -0.01 -0.09 0.05 0.00 45 6 -0.01 -0.02 0.04 -0.06 -0.04 0.09 -0.02 -0.05 0.09 46 6 0.02 -0.02 -0.03 0.14 -0.05 0.01 0.12 -0.02 0.00 47 1 0.09 -0.01 -0.03 0.18 0.07 -0.08 0.27 0.12 -0.02 48 1 -0.07 -0.01 0.03 -0.20 0.00 -0.03 -0.12 0.00 0.06 49 1 0.00 0.00 0.05 -0.15 0.02 0.13 -0.06 0.00 0.13 50 1 0.03 -0.02 -0.05 0.18 -0.04 -0.03 0.17 0.03 -0.02 51 1 0.02 0.05 -0.09 0.05 0.05 -0.12 -0.02 0.05 -0.17 52 8 0.01 -0.02 0.01 -0.02 -0.03 -0.01 0.01 -0.05 -0.01 53 8 0.02 -0.03 -0.02 0.02 -0.01 0.01 -0.01 0.02 -0.04 54 8 -0.01 -0.02 0.01 0.00 -0.02 0.01 0.00 -0.01 0.01 55 1 -0.02 -0.04 0.03 -0.05 -0.14 0.10 -0.03 -0.14 0.07 56 8 0.00 0.01 0.01 0.00 0.02 0.01 0.00 0.03 0.02 57 1 0.01 -0.02 -0.02 0.03 -0.09 -0.07 0.01 -0.04 -0.05 58 6 -0.01 -0.01 -0.02 -0.06 -0.10 -0.07 -0.07 -0.14 -0.10 59 8 -0.03 0.02 0.02 -0.07 0.05 0.05 -0.07 0.06 0.06 60 8 -0.01 0.01 0.00 -0.01 0.04 0.01 -0.02 0.05 0.02 61 6 0.01 -0.02 0.02 0.03 -0.04 0.05 0.04 -0.05 0.06 62 1 0.02 -0.01 0.00 0.04 -0.01 -0.01 0.05 -0.02 0.00 63 1 0.03 -0.04 0.03 0.09 -0.09 0.08 0.09 -0.11 0.09 64 1 0.01 0.00 -0.01 0.02 0.00 -0.03 0.02 0.00 -0.03 65 6 -0.11 -0.02 -0.13 -0.01 0.04 0.00 0.02 -0.02 0.03 66 6 0.08 0.11 0.02 -0.05 -0.03 -0.02 0.00 -0.01 -0.01 67 6 0.01 0.03 -0.05 -0.05 0.06 -0.05 -0.01 0.04 -0.04 68 6 0.02 0.02 0.12 -0.01 -0.01 0.00 0.00 0.01 0.04 69 6 -0.15 0.02 0.04 -0.09 -0.03 0.04 -0.03 -0.03 0.03 70 1 -0.11 0.09 -0.09 0.05 0.07 0.01 0.08 -0.06 0.01 71 1 -0.07 0.01 -0.05 -0.06 0.12 -0.02 -0.04 0.05 -0.02 72 1 0.07 0.12 0.16 0.08 0.03 0.01 0.05 0.07 0.07 73 1 -0.24 0.16 0.03 -0.08 -0.06 0.00 -0.04 -0.04 -0.02 74 1 0.10 0.15 0.11 -0.04 -0.02 0.03 0.01 -0.03 0.01 75 8 0.11 0.04 0.03 0.04 -0.05 -0.06 0.00 -0.01 -0.02 76 8 0.00 -0.03 -0.01 0.03 -0.02 0.07 0.01 -0.01 0.03 77 1 0.03 0.02 -0.03 0.02 -0.03 -0.04 0.01 -0.02 0.00 78 8 -0.01 -0.03 -0.01 0.02 0.03 0.03 0.00 0.01 0.01 79 1 -0.06 -0.12 -0.04 -0.03 -0.06 -0.01 -0.03 -0.06 -0.02 80 8 -0.01 -0.01 -0.01 0.04 -0.02 -0.01 0.01 0.00 0.00 81 1 0.10 -0.10 -0.06 0.04 -0.04 -0.01 0.06 -0.05 -0.02 82 6 -0.06 -0.29 0.05 0.02 0.08 0.02 0.01 0.04 -0.01 83 8 0.27 0.04 -0.01 -0.08 -0.01 0.00 -0.04 -0.01 0.00 84 8 -0.22 0.08 -0.02 0.08 -0.01 0.00 0.03 -0.01 0.01 85 6 0.02 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 86 1 -0.14 0.22 0.16 0.05 -0.08 -0.05 0.02 -0.03 -0.02 87 1 -0.14 0.14 0.14 0.05 -0.06 -0.06 0.02 -0.02 -0.01 88 1 -0.13 -0.33 -0.25 0.04 0.10 0.08 0.02 0.05 0.04 89 6 0.00 0.00 0.00 0.02 -0.01 0.02 -0.02 0.03 -0.03 90 1 0.00 0.00 0.00 -0.05 0.02 -0.06 0.03 0.00 0.04 91 1 0.00 -0.01 0.01 0.04 -0.12 0.08 -0.04 0.11 -0.08 92 1 0.00 0.00 0.00 -0.03 -0.02 -0.02 0.02 0.03 0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 113 114 A A A Frequencies -- 849.1279 857.0008 860.1485 Red. masses -- 4.9791 4.3209 1.5451 Frc consts -- 2.1152 1.8697 0.6735 IR Inten -- 38.9290 12.9795 20.4741 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.07 -0.03 0.01 -0.04 -0.03 0.05 -0.04 2 6 0.01 -0.11 0.04 -0.01 0.07 -0.01 0.01 0.01 0.02 3 6 -0.09 -0.03 -0.07 0.05 0.02 0.04 0.00 0.01 0.04 4 6 -0.02 0.02 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 5 6 0.05 0.01 0.00 -0.03 -0.04 -0.01 -0.02 -0.15 -0.02 6 1 -0.13 0.07 -0.11 0.07 -0.04 0.07 0.01 -0.01 0.05 7 1 -0.02 0.02 0.12 0.02 0.00 -0.04 0.06 0.06 0.09 8 1 0.02 0.01 -0.01 -0.03 0.19 -0.05 -0.10 0.92 -0.23 9 1 0.15 -0.10 0.10 -0.09 0.07 -0.04 0.02 0.01 0.02 10 8 0.02 0.04 0.06 -0.02 -0.02 -0.03 -0.02 0.00 -0.02 11 8 0.00 -0.02 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 12 8 0.00 0.05 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.01 13 1 0.02 0.09 -0.03 -0.01 -0.05 0.01 0.00 0.00 0.01 14 8 -0.01 -0.01 0.00 0.01 0.01 0.00 0.02 0.02 0.01 15 1 0.01 0.00 -0.01 0.01 0.01 0.00 0.07 0.05 -0.02 16 6 -0.01 0.03 0.01 0.00 -0.03 0.00 -0.01 -0.06 0.03 17 8 -0.02 0.00 -0.04 0.01 0.00 0.02 0.01 0.00 0.00 18 8 -0.03 0.01 -0.01 0.02 -0.01 0.00 0.04 -0.01 0.00 19 6 0.03 -0.04 -0.01 -0.02 0.02 0.00 -0.02 0.02 0.00 20 1 0.04 -0.06 0.01 -0.02 0.03 0.00 -0.01 0.01 0.01 21 1 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.03 0.00 22 1 0.03 -0.03 0.01 -0.02 0.02 0.00 -0.01 0.03 0.01 23 6 0.07 -0.01 -0.02 0.00 0.01 0.02 0.01 0.00 0.00 24 6 -0.06 -0.07 -0.05 -0.02 0.05 -0.01 -0.01 -0.03 0.00 25 6 0.08 -0.02 -0.16 -0.02 0.02 0.05 0.01 0.00 -0.02 26 6 -0.03 0.10 0.03 0.00 -0.03 -0.01 0.00 0.02 0.01 27 6 0.17 0.08 -0.10 -0.08 -0.04 0.04 0.01 -0.01 -0.01 28 1 0.12 -0.01 -0.02 -0.01 0.02 0.02 0.04 0.01 -0.01 29 1 0.21 0.14 -0.22 -0.05 -0.05 0.08 0.04 0.04 -0.04 30 1 -0.08 0.06 0.04 0.02 -0.02 -0.02 0.01 0.02 0.01 31 1 0.24 0.06 -0.23 -0.11 -0.03 0.06 0.01 -0.02 0.00 32 1 -0.05 -0.06 0.09 0.00 0.06 -0.09 -0.02 -0.04 0.04 33 8 -0.14 0.01 0.12 0.07 0.00 -0.03 -0.01 0.01 0.02 34 8 -0.03 -0.09 0.04 -0.01 -0.02 -0.03 -0.01 -0.01 0.00 35 8 -0.03 0.02 -0.01 0.03 -0.03 0.02 -0.01 0.01 -0.01 36 1 0.13 -0.10 0.18 -0.03 0.01 -0.04 0.01 -0.01 0.02 37 8 -0.03 -0.05 0.04 0.01 0.02 -0.02 0.00 0.00 0.00 38 1 0.07 -0.03 -0.04 -0.02 0.01 0.00 0.00 0.00 0.00 39 6 -0.06 -0.06 0.08 0.02 0.03 -0.02 0.00 0.00 0.00 40 8 0.06 0.08 0.03 -0.03 -0.05 -0.02 0.00 0.00 0.00 41 8 -0.03 -0.07 -0.06 0.02 0.03 0.03 0.00 0.00 0.00 42 6 0.07 0.15 -0.05 0.06 0.11 -0.11 0.01 0.00 0.01 43 6 0.05 -0.07 0.06 0.12 -0.11 0.06 -0.01 0.01 -0.01 44 6 0.02 -0.01 0.00 0.06 -0.05 -0.12 0.00 0.00 0.01 45 6 -0.03 0.03 -0.04 -0.07 0.01 0.01 0.01 0.00 0.00 46 6 0.01 0.03 0.01 0.00 -0.05 0.00 0.00 0.01 0.00 47 1 0.03 0.23 0.06 0.03 0.11 -0.14 0.01 0.01 0.02 48 1 0.01 0.02 -0.09 0.01 0.02 -0.39 0.00 0.00 0.04 49 1 -0.03 0.02 -0.05 -0.20 0.06 0.04 0.02 -0.01 0.00 50 1 -0.06 -0.03 0.07 0.00 -0.10 -0.04 0.00 0.01 0.01 51 1 0.04 -0.04 0.15 0.03 -0.03 0.18 0.00 0.00 -0.02 52 8 -0.04 0.01 0.00 -0.09 0.09 0.11 0.01 -0.01 -0.01 53 8 0.01 -0.02 0.05 -0.02 -0.04 0.10 0.00 0.00 -0.01 54 8 0.01 0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 55 1 0.01 0.07 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 56 8 0.01 -0.01 -0.01 0.01 0.01 0.02 0.00 0.00 0.00 57 1 0.00 0.04 0.03 0.03 -0.02 0.00 0.00 0.01 0.00 58 6 -0.05 -0.12 -0.04 -0.01 -0.09 -0.05 0.00 0.00 0.00 59 8 -0.01 0.02 0.02 -0.04 0.03 0.04 0.00 0.00 0.00 60 8 0.02 0.02 0.01 0.03 0.01 0.02 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 62 1 0.01 0.00 -0.01 0.02 -0.01 -0.02 0.00 0.00 0.00 63 1 0.03 -0.03 0.02 0.07 -0.06 0.05 0.00 0.00 0.00 64 1 0.00 0.02 -0.02 0.01 0.02 -0.03 0.00 0.00 0.00 65 6 -0.02 0.03 -0.03 -0.01 0.05 -0.04 0.00 -0.01 0.00 66 6 -0.01 0.00 0.01 -0.04 -0.01 0.04 0.00 0.00 0.00 67 6 0.01 -0.04 0.04 0.03 -0.11 0.11 0.00 0.01 -0.01 68 6 0.00 0.00 -0.05 0.01 0.02 -0.13 0.00 0.00 0.02 69 6 0.02 0.03 -0.02 0.06 0.06 -0.03 -0.01 -0.01 0.00 70 1 -0.07 0.07 -0.01 -0.10 0.09 -0.01 0.01 -0.01 0.00 71 1 0.05 -0.05 0.03 0.18 -0.16 0.07 -0.02 0.02 -0.01 72 1 -0.05 -0.07 -0.08 -0.10 -0.13 -0.19 0.01 0.01 0.02 73 1 0.03 0.03 0.04 0.10 0.09 0.14 -0.01 -0.01 -0.02 74 1 -0.03 0.03 -0.01 -0.11 0.08 -0.03 0.01 -0.01 0.00 75 8 0.00 0.00 0.01 -0.01 0.01 0.03 0.00 0.00 0.00 76 8 -0.01 0.01 -0.03 -0.03 0.04 -0.08 0.00 0.00 0.01 77 1 -0.01 0.02 -0.01 -0.02 0.06 -0.03 0.00 -0.01 0.00 78 8 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 79 1 0.03 0.07 0.02 0.09 0.20 0.07 -0.01 -0.02 -0.01 80 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 81 1 -0.06 0.06 0.03 -0.16 0.14 0.07 0.02 -0.01 -0.01 82 6 -0.01 -0.03 0.02 -0.01 -0.04 0.02 0.00 0.00 0.00 83 8 0.03 0.01 0.00 0.03 0.01 0.00 0.00 0.00 0.00 84 8 -0.02 0.01 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 85 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 86 1 -0.01 0.01 0.01 -0.02 0.02 0.01 0.00 0.00 0.00 87 1 -0.01 0.01 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 88 1 -0.01 -0.04 -0.03 -0.01 -0.05 -0.04 0.00 0.01 0.00 89 6 0.01 0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 90 1 -0.07 0.03 -0.09 0.03 -0.01 0.04 0.00 0.00 0.00 91 1 0.05 -0.16 0.10 -0.03 0.08 -0.05 0.00 0.00 0.00 92 1 -0.06 0.00 -0.06 0.03 0.01 0.02 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 115 116 117 A A A Frequencies -- 875.9902 877.2666 890.7371 Red. masses -- 3.6369 4.6363 3.2666 Frc consts -- 1.6443 2.1023 1.5270 IR Inten -- 4.7244 63.2599 72.5429 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.05 -0.03 0.00 -0.01 0.01 0.00 0.01 2 6 -0.05 0.12 0.07 0.00 0.04 -0.05 0.01 -0.02 0.00 3 6 0.10 0.06 0.12 0.01 0.01 -0.01 -0.01 -0.01 -0.01 4 6 0.06 -0.03 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 5 6 0.01 0.05 -0.11 -0.03 -0.01 0.04 0.01 0.00 0.01 6 1 0.17 -0.07 0.16 0.00 -0.01 0.00 -0.02 0.01 -0.02 7 1 0.04 -0.05 -0.09 0.00 -0.01 -0.04 -0.01 0.01 0.02 8 1 0.05 -0.43 -0.02 -0.03 0.06 0.03 0.01 0.02 0.00 9 1 -0.21 0.11 -0.02 -0.07 0.06 -0.03 0.04 -0.03 0.00 10 8 -0.11 -0.05 -0.03 0.04 0.00 -0.02 0.00 0.00 0.01 11 8 -0.01 0.09 0.03 0.01 -0.04 0.01 0.00 0.00 -0.01 12 8 0.00 -0.04 0.00 0.00 -0.03 0.01 0.00 0.01 0.00 13 1 -0.03 -0.11 0.03 0.02 0.00 0.00 0.00 0.01 0.00 14 8 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 15 1 -0.08 -0.06 0.01 0.00 0.00 0.00 0.01 0.01 0.00 16 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 17 8 0.02 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 19 6 -0.01 0.02 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 20 1 -0.02 0.04 -0.01 -0.01 0.02 0.00 0.01 -0.01 0.00 21 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 23 6 0.08 -0.06 -0.06 0.01 0.04 0.06 -0.01 0.00 0.00 24 6 -0.05 -0.10 -0.01 -0.10 0.17 -0.09 0.02 0.00 0.01 25 6 0.07 0.01 -0.10 -0.05 0.02 0.04 0.00 0.00 0.01 26 6 0.02 0.03 0.05 -0.03 -0.02 -0.02 0.01 -0.01 0.00 27 6 -0.05 -0.11 0.00 -0.04 0.01 0.02 0.00 0.00 0.00 28 1 0.28 0.03 -0.20 -0.05 0.02 0.11 -0.02 0.00 0.01 29 1 0.19 0.16 -0.17 -0.07 -0.11 0.13 -0.01 0.00 0.00 30 1 0.10 0.04 0.09 -0.05 0.00 -0.06 0.01 -0.02 0.01 31 1 -0.10 -0.10 0.12 -0.02 0.03 -0.08 -0.01 0.01 0.00 32 1 -0.12 -0.14 0.15 0.03 0.25 -0.30 0.01 -0.01 0.02 33 8 0.03 0.04 0.09 0.05 -0.03 -0.03 0.00 0.00 -0.01 34 8 -0.04 -0.06 0.01 -0.04 -0.13 0.03 0.01 0.03 -0.01 35 8 -0.03 0.03 -0.02 0.09 -0.08 0.07 -0.01 0.00 0.00 36 1 0.07 -0.07 0.12 0.02 -0.05 -0.01 -0.01 0.02 -0.01 37 8 0.00 -0.01 -0.02 0.01 0.02 -0.01 0.00 0.00 0.00 38 1 -0.07 -0.03 0.02 0.05 0.03 -0.04 -0.01 -0.01 0.01 39 6 -0.05 0.05 0.03 0.02 -0.01 0.00 0.00 0.00 -0.01 40 8 -0.02 -0.06 -0.03 -0.01 -0.02 0.00 0.00 0.01 0.00 41 8 0.04 0.05 0.02 0.00 0.00 0.01 0.00 0.00 0.00 42 6 0.05 0.07 0.00 -0.02 0.10 0.05 -0.01 0.03 -0.04 43 6 -0.03 -0.01 0.01 -0.03 -0.08 0.13 0.00 -0.14 0.04 44 6 0.01 0.00 0.03 -0.04 0.02 0.09 0.03 -0.04 -0.07 45 6 0.02 0.01 -0.03 0.01 0.08 -0.13 -0.02 -0.02 0.05 46 6 -0.01 0.03 0.01 0.07 0.05 0.13 -0.04 -0.04 -0.06 47 1 0.05 0.11 0.07 -0.14 0.19 0.12 0.00 0.02 -0.05 48 1 0.04 0.00 0.08 0.00 0.03 0.14 0.04 0.03 -0.25 49 1 0.05 0.00 -0.04 0.02 0.02 -0.19 -0.08 0.02 0.07 50 1 -0.04 0.02 0.06 -0.02 0.07 0.27 -0.01 -0.12 -0.15 51 1 -0.01 -0.01 0.02 0.07 -0.08 0.31 -0.04 -0.09 0.14 52 8 0.01 -0.02 -0.02 -0.04 -0.04 -0.15 -0.01 0.07 0.10 53 8 0.01 0.01 -0.02 0.08 -0.02 0.02 -0.02 0.02 -0.03 54 8 0.00 0.01 -0.01 0.03 0.03 -0.04 0.02 0.04 -0.02 55 1 0.01 0.05 -0.02 0.02 0.15 -0.04 0.02 0.01 0.00 56 8 0.00 -0.01 -0.01 0.00 -0.06 -0.03 0.00 0.02 0.01 57 1 0.00 0.04 0.04 0.00 0.08 0.11 0.01 -0.03 -0.04 58 6 -0.03 -0.05 -0.02 -0.03 -0.04 0.02 0.01 -0.02 -0.01 59 8 0.00 0.01 0.01 0.05 -0.02 -0.01 -0.01 0.01 0.01 60 8 0.00 0.01 0.00 0.02 0.00 -0.01 0.01 -0.01 0.01 61 6 0.00 0.00 0.00 -0.02 0.03 -0.03 0.00 0.00 0.00 62 1 0.00 0.00 0.00 -0.03 0.02 0.00 0.01 0.00 -0.01 63 1 0.00 -0.01 0.01 -0.05 0.05 -0.05 0.02 -0.02 0.01 64 1 0.00 0.00 -0.01 -0.02 0.01 0.01 0.00 0.01 -0.01 65 6 0.00 0.00 0.00 -0.05 0.05 -0.04 0.00 0.06 -0.09 66 6 0.02 0.00 -0.01 0.03 0.01 -0.03 0.07 -0.01 -0.05 67 6 -0.01 0.03 -0.03 -0.02 0.07 -0.06 -0.01 0.12 -0.11 68 6 -0.01 -0.01 0.03 -0.04 -0.05 0.03 -0.03 -0.02 0.18 69 6 0.00 -0.01 -0.01 -0.02 -0.02 -0.02 0.10 -0.08 -0.07 70 1 0.00 0.00 0.00 -0.10 0.11 -0.01 -0.18 0.11 -0.04 71 1 -0.06 0.05 -0.02 -0.12 0.12 -0.03 -0.22 0.16 -0.07 72 1 0.01 0.02 0.04 -0.01 -0.03 0.03 0.02 0.11 0.22 73 1 0.00 -0.04 -0.05 0.01 -0.10 -0.10 0.23 -0.36 -0.22 74 1 0.04 -0.04 0.00 0.08 -0.07 0.00 0.18 -0.26 -0.07 75 8 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.09 0.00 0.06 76 8 0.01 -0.01 0.02 0.02 -0.03 0.04 0.02 -0.04 0.05 77 1 0.01 -0.02 0.02 0.02 -0.03 0.03 0.01 -0.05 0.10 78 8 0.00 0.00 0.00 0.01 0.02 0.01 -0.01 -0.01 0.00 79 1 -0.02 -0.06 -0.02 -0.05 -0.11 -0.04 -0.10 -0.23 -0.09 80 8 0.00 0.01 0.00 0.01 0.01 0.00 -0.03 0.04 -0.01 81 1 0.04 -0.02 -0.02 0.05 -0.02 -0.02 0.17 -0.06 -0.07 82 6 0.00 0.00 0.00 0.00 -0.02 0.02 0.02 -0.04 0.06 83 8 0.00 0.00 0.00 0.02 0.01 0.00 -0.04 0.00 -0.02 84 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 0.01 -0.01 85 6 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.02 0.01 86 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 87 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.01 -0.01 88 1 0.00 0.00 0.00 0.00 -0.03 -0.02 0.01 0.06 0.05 89 6 -0.01 0.01 -0.02 -0.01 0.02 -0.02 0.00 0.00 0.00 90 1 0.03 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 91 1 -0.05 0.11 -0.07 -0.02 0.03 -0.02 0.00 -0.01 0.01 92 1 0.04 0.00 0.04 0.00 0.01 -0.01 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 118 119 120 A A A Frequencies -- 899.7841 903.7376 911.7213 Red. masses -- 4.0495 4.1329 3.5831 Frc consts -- 1.9316 1.9888 1.7548 IR Inten -- 14.6529 15.3593 14.8553 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.06 0.01 0.00 0.01 0.04 0.01 0.03 2 6 -0.07 0.20 -0.06 0.01 -0.02 0.00 0.03 -0.08 0.03 3 6 0.07 0.09 0.07 -0.01 -0.01 -0.01 -0.03 -0.03 0.03 4 6 0.07 -0.06 0.00 -0.01 0.01 0.00 0.00 0.02 0.00 5 6 -0.07 0.02 -0.02 0.01 0.00 0.00 0.05 -0.01 -0.07 6 1 0.09 -0.06 0.17 -0.01 0.01 -0.02 -0.06 0.04 0.02 7 1 0.06 -0.06 -0.15 -0.01 0.01 0.01 0.00 0.03 0.09 8 1 -0.09 -0.12 0.00 0.01 0.01 0.00 0.02 -0.04 -0.08 9 1 -0.40 0.26 -0.05 0.04 -0.03 0.00 0.23 -0.14 -0.02 10 8 0.02 -0.03 -0.04 0.00 0.00 0.00 -0.05 0.01 0.04 11 8 0.00 -0.07 0.05 0.00 0.01 -0.01 0.00 0.08 -0.03 12 8 0.00 -0.12 0.03 0.00 0.01 0.00 0.00 0.06 -0.02 13 1 0.05 -0.05 -0.01 0.00 0.01 0.00 -0.03 0.02 0.01 14 8 0.01 0.02 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 15 1 -0.08 -0.05 0.02 0.01 0.01 0.00 0.02 0.01 0.00 16 6 0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.01 0.02 17 8 0.02 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 18 8 0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 19 6 -0.02 0.04 0.01 0.00 0.00 0.00 0.01 -0.02 0.00 20 1 -0.05 0.06 -0.01 0.00 -0.01 0.00 0.03 -0.04 0.01 21 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 22 1 -0.04 0.03 -0.01 0.00 0.00 0.00 0.02 -0.02 0.01 23 6 -0.01 0.17 0.02 0.00 0.00 0.01 -0.04 0.13 0.16 24 6 0.02 -0.03 -0.03 -0.01 0.02 -0.01 0.00 -0.13 -0.08 25 6 0.01 0.04 0.03 0.00 0.01 0.00 0.02 0.11 0.09 26 6 0.01 -0.03 -0.01 0.01 -0.01 0.00 0.09 -0.14 0.02 27 6 0.07 0.05 -0.11 -0.02 -0.01 0.00 -0.13 -0.08 -0.12 28 1 -0.10 0.13 0.07 0.00 0.00 0.02 -0.01 0.10 0.20 29 1 0.04 0.08 0.02 0.00 0.00 0.00 0.10 0.22 0.04 30 1 0.10 -0.04 0.08 0.01 -0.01 0.01 0.36 -0.13 0.22 31 1 0.13 0.10 -0.41 -0.02 0.01 -0.01 -0.19 0.12 -0.39 32 1 0.03 -0.03 -0.06 0.01 0.03 -0.04 -0.06 -0.16 -0.07 33 8 -0.08 -0.02 0.00 0.01 0.00 0.00 0.02 0.03 0.00 34 8 0.01 0.01 0.02 -0.01 -0.02 0.01 -0.03 0.01 0.00 35 8 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.02 -0.01 36 1 -0.03 0.02 -0.04 0.01 0.00 0.00 -0.12 0.04 -0.13 37 8 -0.01 -0.01 0.03 0.00 0.00 0.00 0.02 0.03 -0.02 38 1 0.05 -0.01 -0.01 -0.02 -0.01 0.01 -0.15 -0.06 0.09 39 6 0.01 -0.10 0.00 0.01 0.00 0.00 0.08 -0.05 -0.02 40 8 0.05 0.13 0.05 0.00 -0.01 0.00 0.01 0.00 0.03 41 8 -0.06 -0.13 -0.05 0.00 0.00 0.00 -0.03 -0.04 0.00 42 6 -0.01 0.00 0.00 -0.02 0.07 -0.01 0.04 0.00 -0.02 43 6 0.01 -0.01 -0.02 -0.03 -0.19 0.05 -0.02 0.03 0.01 44 6 0.00 0.00 -0.01 -0.01 -0.02 -0.02 0.04 -0.02 0.01 45 6 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 0.01 -0.03 46 6 -0.02 -0.01 -0.04 -0.03 -0.03 -0.09 -0.02 0.01 0.05 47 1 0.00 0.00 0.02 -0.01 0.10 0.06 0.04 -0.03 -0.06 48 1 -0.01 0.00 -0.03 0.00 0.06 -0.19 0.07 -0.02 0.07 49 1 0.02 -0.01 0.03 0.00 0.00 0.05 -0.01 0.01 -0.03 50 1 -0.01 -0.05 -0.08 -0.02 -0.19 -0.21 -0.04 0.11 0.14 51 1 0.00 -0.01 -0.04 -0.01 -0.15 0.19 -0.02 0.03 0.01 52 8 0.01 0.01 0.03 0.02 0.06 0.08 -0.01 -0.01 -0.02 53 8 -0.01 0.01 -0.01 -0.02 0.07 -0.07 0.00 -0.01 0.00 54 8 0.00 0.00 0.00 0.04 0.06 -0.03 -0.01 0.00 0.00 55 1 0.00 -0.02 0.00 0.03 0.03 -0.01 0.01 0.05 -0.02 56 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 57 1 -0.02 -0.01 -0.03 0.00 -0.02 -0.02 -0.02 0.04 0.02 58 6 0.01 0.01 0.01 0.00 -0.01 0.00 -0.01 -0.02 -0.02 59 8 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 0.00 60 8 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.01 0.00 61 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 62 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.02 64 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 65 6 0.01 -0.01 0.01 0.01 -0.12 0.22 0.00 0.00 0.01 66 6 0.00 0.00 0.00 0.07 0.05 -0.05 0.00 0.00 0.00 67 6 0.00 0.00 0.00 -0.08 0.05 -0.02 0.00 0.00 0.00 68 6 0.00 0.00 0.01 -0.05 -0.05 -0.04 0.00 0.00 0.00 69 6 0.00 0.00 0.00 -0.09 0.08 0.04 0.00 0.00 0.00 70 1 0.01 -0.02 0.00 0.24 -0.21 0.14 0.00 0.00 0.01 71 1 0.00 0.00 0.00 -0.25 0.13 0.03 -0.01 0.00 0.00 72 1 0.00 0.01 0.01 -0.07 -0.19 -0.09 0.00 -0.01 0.00 73 1 -0.01 0.01 0.00 -0.27 0.36 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.10 0.09 0.06 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.07 -0.01 -0.10 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.02 -0.04 0.09 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 -0.07 0.09 0.00 0.00 0.01 78 8 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 -0.02 -0.07 -0.03 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.04 -0.03 -0.01 0.00 0.00 0.00 81 1 0.01 0.00 0.00 0.03 0.02 0.00 0.00 -0.01 0.00 82 6 0.00 0.00 0.00 -0.02 0.09 -0.14 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.07 -0.01 0.04 0.00 0.00 0.00 84 8 0.00 0.00 0.00 -0.06 -0.03 0.02 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.01 -0.03 -0.02 0.00 0.00 0.00 86 1 0.00 0.00 0.00 -0.04 0.02 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 -0.04 0.04 0.03 0.00 0.00 0.00 88 1 0.00 0.01 0.00 -0.03 -0.10 -0.10 0.00 -0.01 -0.01 89 6 0.03 -0.01 0.04 0.00 0.00 0.00 -0.02 0.04 -0.03 90 1 -0.08 0.01 -0.11 0.00 0.00 0.00 -0.03 0.03 -0.06 91 1 0.09 -0.25 0.15 0.00 0.01 -0.01 0.01 -0.04 0.01 92 1 -0.08 0.00 -0.09 0.00 0.00 0.00 -0.05 0.04 -0.06 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 915.7634 932.9260 936.1733 Red. masses -- 3.2256 3.0450 3.7229 Frc consts -- 1.5938 1.5615 1.9224 IR Inten -- 5.2852 0.9714 44.6779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.04 0.00 -0.04 0.00 0.00 0.00 2 6 -0.01 0.02 0.00 0.00 0.07 0.06 0.00 0.00 0.00 3 6 0.01 0.01 0.00 0.08 -0.05 -0.20 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 -0.14 0.05 -0.01 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 0.05 0.00 0.24 0.00 0.00 0.00 6 1 0.01 -0.01 0.01 0.42 -0.17 -0.41 0.01 0.00 -0.01 7 1 0.00 -0.01 -0.02 -0.15 0.04 -0.09 0.00 0.00 0.00 8 1 -0.01 0.00 0.01 0.33 0.20 0.33 0.01 0.00 0.01 9 1 -0.06 0.03 0.01 -0.14 0.08 0.04 0.00 0.00 0.00 10 8 0.01 0.00 -0.01 0.00 -0.04 -0.08 0.00 0.00 0.00 11 8 0.00 -0.02 0.01 -0.04 0.05 0.03 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 -0.02 0.03 0.00 0.00 0.00 13 1 0.01 0.00 0.00 -0.04 -0.10 0.04 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 -0.01 -0.01 0.00 0.14 0.12 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.00 -0.03 0.02 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.02 0.02 -0.01 0.00 0.00 0.00 23 6 -0.01 -0.01 -0.04 0.01 0.02 -0.04 0.00 0.00 0.00 24 6 0.05 -0.06 0.05 -0.01 -0.02 0.00 -0.01 0.01 -0.01 25 6 0.00 -0.04 0.01 0.03 0.03 -0.01 0.00 0.01 0.00 26 6 -0.01 0.03 0.00 0.05 -0.04 0.01 0.00 0.00 0.00 27 6 0.04 0.02 0.01 -0.05 -0.01 -0.02 0.00 0.00 0.00 28 1 -0.01 -0.01 -0.05 0.06 0.05 -0.08 0.00 0.00 0.01 29 1 -0.02 -0.01 -0.02 0.05 0.06 -0.02 0.01 0.00 0.00 30 1 -0.04 0.03 -0.02 0.11 -0.05 0.07 0.01 0.00 0.01 31 1 0.05 -0.03 0.07 -0.08 0.04 -0.02 -0.01 0.00 -0.01 32 1 -0.02 -0.11 0.15 -0.02 -0.03 0.02 0.01 0.02 -0.03 33 8 -0.02 0.00 0.00 0.02 0.01 0.02 0.00 0.00 0.00 34 8 0.03 0.11 -0.07 -0.01 -0.01 0.00 0.00 -0.03 0.02 35 8 -0.04 0.04 -0.03 -0.01 0.00 -0.01 0.01 -0.01 0.00 36 1 -0.02 0.05 -0.02 -0.01 -0.01 0.00 0.01 -0.02 0.01 37 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.02 0.01 -0.01 -0.08 -0.03 0.06 0.00 0.00 0.00 39 6 -0.02 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 40 8 0.00 0.03 0.00 0.01 0.02 0.00 0.00 0.00 0.00 41 8 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 42 6 0.04 -0.14 -0.07 0.02 0.01 0.00 0.00 0.03 0.04 43 6 -0.03 0.00 0.08 -0.01 0.01 -0.01 0.01 0.12 -0.08 44 6 0.06 -0.05 -0.04 0.02 -0.01 0.01 -0.01 0.04 -0.01 45 6 -0.04 0.03 -0.04 0.00 0.00 -0.01 0.01 -0.02 0.02 46 6 0.05 0.02 0.20 -0.03 0.01 0.00 -0.01 -0.01 -0.07 47 1 0.00 -0.28 -0.37 0.03 0.01 0.00 0.03 0.08 0.16 48 1 0.12 -0.02 -0.03 0.04 -0.01 0.04 -0.05 -0.02 0.05 49 1 -0.17 0.05 -0.04 0.01 0.00 -0.01 0.03 -0.02 0.02 50 1 0.06 0.37 0.41 -0.05 0.01 0.03 0.00 -0.11 -0.15 51 1 -0.06 0.06 0.24 -0.01 0.01 -0.02 -0.01 0.07 -0.28 52 8 -0.09 0.02 -0.06 0.00 -0.01 0.00 0.04 -0.04 0.00 53 8 0.02 -0.02 0.01 0.00 0.00 0.00 -0.03 -0.04 0.08 54 8 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 -0.05 0.02 55 1 0.01 0.09 -0.02 0.01 0.03 -0.02 -0.04 -0.10 0.03 56 8 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 57 1 0.02 -0.01 0.01 0.00 0.01 0.01 -0.01 -0.01 -0.02 58 6 0.02 0.00 -0.04 0.00 -0.02 -0.01 -0.01 0.01 0.02 59 8 -0.05 0.02 0.01 0.00 0.01 0.00 0.02 -0.01 -0.01 60 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 61 6 0.02 -0.03 0.03 0.00 0.00 0.00 -0.01 0.01 -0.01 62 1 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 63 1 0.05 -0.05 0.04 0.01 -0.01 0.01 -0.02 0.02 -0.02 64 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.01 0.03 0.06 0.00 -0.01 0.00 0.04 0.17 0.10 66 6 0.04 0.00 -0.04 0.00 0.00 0.00 0.01 -0.06 -0.08 67 6 -0.04 0.04 -0.02 0.00 0.00 0.00 -0.05 0.03 0.00 68 6 -0.03 -0.04 -0.02 0.00 0.00 0.00 -0.05 -0.04 -0.06 69 6 0.03 0.03 -0.01 0.00 0.00 0.00 0.16 0.02 -0.02 70 1 0.00 0.05 0.07 0.01 -0.01 0.00 -0.04 0.29 0.16 71 1 -0.16 0.09 0.01 0.00 0.00 0.00 -0.15 0.09 0.03 72 1 -0.06 -0.12 -0.05 0.00 0.00 0.01 -0.09 -0.15 -0.10 73 1 0.04 0.00 -0.02 -0.01 0.01 0.00 0.37 -0.31 0.01 74 1 0.07 -0.04 -0.02 0.00 0.00 0.00 0.05 -0.17 -0.11 75 8 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.07 -0.01 0.03 76 8 0.01 -0.02 0.04 0.00 0.00 0.00 0.01 -0.02 0.04 77 1 0.00 -0.04 0.08 0.00 0.00 0.00 -0.01 -0.04 0.12 78 8 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.00 79 1 -0.02 -0.05 -0.02 0.00 0.00 0.00 -0.01 -0.02 -0.01 80 8 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 81 1 -0.04 0.00 0.01 0.00 -0.01 0.00 -0.03 0.04 0.02 82 6 -0.03 0.03 -0.04 0.00 0.00 0.00 -0.09 0.07 -0.05 83 8 0.05 0.01 0.02 0.00 0.00 0.00 0.13 0.06 0.07 84 8 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.10 -0.04 -0.02 85 6 0.01 -0.04 -0.03 0.00 0.00 0.00 0.02 -0.12 -0.10 86 1 -0.03 0.00 0.00 0.00 0.00 0.00 -0.07 -0.01 -0.02 87 1 -0.03 0.01 0.01 0.00 0.00 0.00 -0.07 0.00 0.00 88 1 -0.02 -0.09 -0.08 0.00 0.01 0.01 -0.05 -0.26 -0.22 89 6 0.01 -0.02 0.02 0.01 -0.01 0.01 0.00 0.00 0.00 90 1 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 91 1 0.02 -0.03 0.03 0.02 -0.04 0.03 0.00 0.00 0.00 92 1 0.00 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 124 125 126 A A A Frequencies -- 950.3784 957.9853 968.5087 Red. masses -- 3.8283 4.2567 4.9397 Frc consts -- 2.0373 2.3017 2.7299 IR Inten -- 14.8263 88.3935 18.6259 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.01 -0.10 -0.02 -0.03 0.04 0.02 0.03 2 6 -0.02 -0.06 -0.05 -0.04 -0.10 -0.05 0.06 -0.01 -0.01 3 6 -0.05 -0.01 0.00 -0.08 -0.04 -0.04 0.00 -0.01 0.04 4 6 0.07 -0.05 0.00 0.10 -0.08 -0.01 -0.03 0.04 0.01 5 6 -0.08 0.01 0.03 -0.14 0.03 0.11 0.06 -0.01 -0.08 6 1 -0.22 0.08 0.07 -0.30 0.10 0.04 0.00 0.00 0.03 7 1 0.07 -0.05 -0.07 0.10 -0.08 -0.14 -0.03 0.05 0.09 8 1 -0.19 0.00 -0.01 -0.28 0.02 0.06 0.07 -0.03 -0.07 9 1 0.06 -0.05 0.00 0.10 -0.08 0.04 0.14 -0.05 -0.08 10 8 0.11 0.02 -0.02 0.19 0.03 -0.06 -0.08 -0.01 0.04 11 8 -0.02 0.02 0.04 -0.05 0.08 0.09 0.04 -0.03 -0.06 12 8 0.00 0.02 -0.01 0.00 0.05 -0.01 0.00 0.02 -0.01 13 1 0.03 0.07 -0.03 0.04 0.12 -0.05 -0.02 -0.01 0.01 14 8 0.01 0.03 0.00 0.02 0.05 0.00 -0.01 -0.02 0.00 15 1 -0.08 -0.06 0.00 -0.12 -0.09 0.00 0.05 0.03 0.00 16 6 0.01 0.00 -0.03 0.01 -0.01 -0.06 0.00 0.01 0.04 17 8 0.01 -0.01 0.01 0.03 -0.02 0.03 -0.02 0.01 -0.02 18 8 0.02 -0.01 0.01 0.03 -0.01 0.02 -0.01 0.00 -0.01 19 6 -0.01 0.02 0.00 -0.03 0.04 0.01 0.02 -0.03 -0.01 20 1 -0.02 0.03 0.00 -0.05 0.07 -0.01 0.04 -0.05 0.01 21 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 22 1 -0.02 0.02 -0.01 -0.05 0.05 -0.01 0.03 -0.03 0.01 23 6 -0.01 0.00 -0.05 0.01 0.00 -0.07 -0.07 0.21 -0.08 24 6 0.01 0.10 0.03 -0.02 -0.09 0.03 -0.02 0.03 0.05 25 6 0.03 0.04 -0.04 0.07 0.01 -0.01 0.01 -0.05 -0.05 26 6 0.03 -0.03 -0.01 0.08 -0.05 0.03 0.03 0.05 0.01 27 6 -0.04 0.02 0.02 -0.10 -0.01 -0.01 -0.11 -0.05 0.12 28 1 -0.03 0.00 -0.06 0.12 0.04 -0.13 0.01 0.29 -0.18 29 1 -0.01 -0.03 0.00 0.09 0.10 -0.06 -0.02 -0.09 -0.03 30 1 0.00 -0.04 -0.01 0.16 -0.05 0.09 -0.08 0.07 -0.10 31 1 -0.08 0.05 0.09 -0.21 0.09 0.07 -0.10 -0.24 0.47 32 1 0.09 0.14 -0.04 -0.14 -0.16 0.14 -0.08 0.00 0.05 33 8 0.05 -0.02 -0.01 0.06 0.02 0.04 0.17 -0.02 0.03 34 8 -0.01 -0.07 0.02 -0.03 0.02 -0.02 -0.03 -0.02 -0.03 35 8 0.01 -0.02 0.01 -0.05 0.03 -0.03 -0.02 0.02 -0.01 36 1 0.05 -0.04 0.05 -0.02 0.00 0.01 0.05 -0.03 0.07 37 8 -0.01 -0.01 0.02 0.01 0.01 0.00 -0.01 0.00 0.00 38 1 -0.06 -0.03 0.05 -0.17 -0.08 0.11 -0.07 -0.01 0.06 39 6 -0.03 0.00 0.00 -0.05 0.00 0.02 -0.07 -0.03 -0.10 40 8 0.00 0.03 -0.01 0.00 0.03 -0.01 -0.03 0.20 -0.06 41 8 0.00 -0.01 0.00 0.00 -0.02 -0.01 -0.03 -0.13 -0.01 42 6 0.09 0.03 -0.03 -0.04 0.02 0.02 0.00 0.04 0.01 43 6 -0.02 0.09 -0.05 -0.01 -0.05 0.03 -0.01 -0.01 0.01 44 6 0.19 -0.07 0.06 -0.11 0.03 -0.03 -0.02 0.01 0.00 45 6 -0.05 0.02 -0.06 0.04 -0.01 0.02 0.01 0.00 -0.02 46 6 -0.21 0.06 -0.01 0.11 -0.04 0.01 0.01 -0.03 0.01 47 1 0.18 0.00 -0.02 -0.08 0.05 0.04 -0.01 0.06 0.05 48 1 0.28 -0.09 0.27 -0.14 0.05 -0.12 -0.01 0.01 0.02 49 1 0.04 0.01 -0.06 -0.02 0.01 0.03 -0.01 0.01 -0.01 50 1 -0.37 0.09 0.21 0.20 -0.07 -0.12 0.03 -0.05 -0.03 51 1 -0.09 0.08 -0.19 0.05 -0.05 0.12 0.01 -0.01 0.03 52 8 0.03 -0.02 0.04 -0.01 0.00 -0.03 0.01 -0.01 -0.01 53 8 -0.05 -0.01 -0.02 0.03 0.01 0.01 0.01 0.00 0.00 54 8 -0.03 -0.04 0.03 0.02 0.02 -0.02 0.00 0.00 0.00 55 1 0.06 0.25 -0.12 -0.03 -0.14 0.07 0.00 -0.01 0.01 56 8 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 57 1 0.01 0.02 0.02 0.00 0.01 0.02 0.01 0.02 0.03 58 6 -0.02 -0.08 -0.07 0.00 0.03 0.03 -0.01 -0.01 0.00 59 8 -0.04 0.04 0.00 0.03 -0.02 0.01 0.01 0.00 0.00 60 8 -0.01 0.02 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 61 6 0.03 -0.03 0.03 -0.02 0.02 -0.02 -0.01 0.01 -0.01 62 1 0.03 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 63 1 0.04 -0.05 0.04 -0.02 0.03 -0.02 -0.01 0.01 -0.01 64 1 0.02 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 65 6 0.02 -0.06 0.03 -0.01 0.04 -0.02 0.00 0.01 0.00 66 6 0.03 0.01 -0.02 -0.02 -0.01 0.02 -0.01 0.00 0.01 67 6 -0.02 0.02 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 68 6 0.02 0.00 0.03 -0.01 0.00 -0.02 0.00 0.00 0.00 69 6 0.02 0.03 -0.04 -0.01 -0.02 0.03 -0.01 -0.01 0.01 70 1 0.02 -0.08 0.02 0.00 0.05 -0.01 0.00 0.01 0.00 71 1 -0.10 0.02 0.01 0.09 -0.02 -0.01 0.04 -0.01 -0.01 72 1 -0.01 -0.04 0.01 0.02 0.04 0.00 0.01 0.02 0.01 73 1 -0.01 0.09 0.00 0.00 -0.07 -0.01 0.00 -0.03 -0.01 74 1 0.04 -0.01 -0.01 -0.03 0.01 0.01 -0.02 0.00 0.01 75 8 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 76 8 0.00 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 -0.01 77 1 0.00 -0.02 0.05 0.00 0.02 -0.04 0.00 0.01 -0.02 78 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 79 1 -0.02 -0.04 -0.02 0.01 0.03 0.02 0.00 0.01 0.01 80 8 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 81 1 0.03 -0.04 -0.02 -0.01 0.02 0.01 0.00 0.00 0.00 82 6 0.01 0.00 -0.02 -0.01 0.00 0.02 0.00 0.00 0.00 83 8 -0.02 -0.02 -0.01 0.01 0.01 0.01 0.00 0.01 0.00 84 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.03 0.02 0.00 -0.02 -0.02 0.00 -0.01 -0.01 86 1 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 87 1 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 88 1 0.00 0.03 0.03 0.00 -0.03 -0.02 0.00 -0.01 -0.01 89 6 0.02 -0.03 0.02 0.02 -0.03 0.02 0.11 -0.16 0.15 90 1 0.00 -0.02 0.01 0.00 -0.01 0.00 -0.01 -0.09 0.01 91 1 0.02 -0.03 0.03 0.02 -0.04 0.03 0.13 -0.25 0.20 92 1 0.01 -0.02 0.01 0.00 -0.02 0.01 0.01 -0.11 0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 979.3852 1002.1945 1012.5585 Red. masses -- 3.0635 4.1097 4.6077 Frc consts -- 1.7313 2.4320 2.7834 IR Inten -- 15.7006 35.4041 45.3962 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 -0.03 -0.10 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.15 0.12 0.19 0.02 0.01 -0.01 3 6 0.00 0.00 0.00 -0.16 -0.11 -0.08 -0.01 -0.02 0.00 4 6 0.00 0.00 0.00 0.04 -0.11 0.10 0.00 0.00 0.01 5 6 0.00 0.00 0.00 -0.01 0.05 -0.03 0.01 0.00 -0.01 6 1 -0.01 0.00 0.00 -0.02 -0.17 -0.15 0.00 -0.02 -0.01 7 1 0.00 0.00 0.00 0.09 -0.04 0.33 0.00 0.01 0.04 8 1 0.00 0.00 0.00 0.10 -0.15 0.04 0.05 -0.01 0.00 9 1 0.01 0.00 0.00 0.34 0.11 0.26 0.08 0.00 -0.01 10 8 0.00 0.00 0.00 -0.08 -0.08 0.00 -0.02 0.00 0.02 11 8 0.00 0.00 0.00 0.01 -0.01 -0.06 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.08 -0.01 0.00 0.01 0.00 13 1 0.00 0.00 0.00 0.15 0.31 -0.11 0.00 0.01 0.00 14 8 0.00 0.00 0.00 0.06 0.09 -0.02 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.25 -0.19 -0.02 -0.01 0.00 0.00 16 6 0.00 0.00 0.00 -0.03 -0.05 -0.11 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.09 -0.06 0.05 0.01 -0.01 0.01 18 8 0.00 0.00 0.00 0.02 0.01 0.04 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.07 0.09 0.02 -0.01 0.01 0.00 20 1 0.00 0.00 0.00 -0.10 0.14 -0.03 -0.01 0.02 0.00 21 1 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.09 0.09 -0.03 -0.01 0.01 0.00 23 6 0.00 0.01 0.00 0.00 0.03 0.01 -0.03 0.16 -0.09 24 6 -0.01 -0.02 -0.01 -0.01 -0.01 -0.06 0.03 0.09 0.18 25 6 0.00 -0.01 0.01 -0.06 -0.02 0.01 0.08 -0.05 -0.05 26 6 0.00 0.00 0.01 -0.02 0.02 -0.01 0.06 0.06 -0.02 27 6 -0.01 -0.01 0.00 0.02 -0.02 0.02 -0.05 -0.03 0.02 28 1 0.03 0.02 -0.02 0.05 0.05 -0.02 -0.23 0.38 -0.37 29 1 0.01 0.00 0.00 -0.04 -0.02 0.02 0.01 -0.15 0.00 30 1 0.01 0.01 0.00 -0.03 0.03 -0.02 -0.01 0.05 -0.04 31 1 -0.01 -0.01 0.02 0.08 -0.12 0.05 -0.05 -0.15 0.27 32 1 -0.04 -0.04 0.01 0.04 0.02 -0.09 -0.06 0.03 0.20 33 8 0.01 0.01 0.01 -0.01 0.01 0.02 0.01 -0.06 -0.10 34 8 0.00 0.01 -0.01 0.02 0.01 0.01 -0.05 -0.04 -0.01 35 8 -0.01 0.01 -0.01 0.03 -0.01 0.02 -0.06 0.04 -0.03 36 1 -0.01 0.00 0.00 -0.02 0.02 -0.04 0.10 -0.05 0.14 37 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.03 0.04 38 1 -0.01 0.00 0.00 0.06 0.04 -0.04 -0.08 -0.03 0.08 39 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.11 -0.10 0.10 40 8 0.00 0.01 0.00 0.00 0.01 0.00 0.10 -0.15 0.14 41 8 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.04 -0.07 -0.03 42 6 -0.02 0.01 0.01 -0.01 -0.02 0.00 0.01 0.00 0.01 43 6 0.04 0.07 -0.01 0.01 -0.01 -0.01 -0.02 0.01 0.02 44 6 -0.04 0.05 -0.02 0.00 0.00 0.01 -0.01 -0.01 -0.02 45 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 46 6 0.06 -0.03 -0.01 -0.01 0.02 0.00 0.02 0.02 -0.01 47 1 -0.04 0.04 0.06 -0.01 -0.03 -0.02 0.01 0.01 0.03 48 1 -0.10 0.01 -0.05 -0.01 0.00 -0.01 0.00 0.00 -0.02 49 1 -0.05 0.01 0.01 0.04 -0.02 0.00 -0.02 -0.01 -0.01 50 1 0.11 -0.06 -0.08 -0.01 0.04 0.02 0.01 0.00 -0.01 51 1 0.04 0.05 -0.10 0.00 0.00 -0.03 -0.01 0.02 0.07 52 8 0.00 -0.02 -0.02 -0.01 0.01 0.01 0.00 -0.01 -0.01 53 8 -0.01 -0.07 0.12 -0.01 0.00 -0.01 0.01 0.00 0.00 54 8 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.01 0.00 55 1 -0.04 -0.10 0.05 0.00 0.01 0.00 -0.01 -0.02 0.02 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 57 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.03 -0.03 -0.01 58 6 -0.01 0.02 0.03 0.01 0.00 -0.01 -0.01 0.00 0.00 59 8 0.02 -0.02 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 60 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 62 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.02 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 64 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 65 6 -0.04 -0.08 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.01 66 6 0.14 0.06 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 67 6 -0.10 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.03 -0.04 -0.05 0.00 0.00 0.00 0.00 -0.01 -0.01 69 6 0.07 0.12 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 70 1 -0.13 -0.12 -0.06 0.00 0.00 0.00 -0.01 -0.01 -0.01 71 1 -0.43 0.12 0.10 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.18 -0.32 -0.16 0.00 0.01 0.00 0.00 -0.01 -0.01 73 1 0.00 0.38 0.21 0.00 -0.01 0.00 0.00 0.01 0.01 74 1 0.18 -0.02 -0.07 0.00 0.00 0.00 0.00 0.01 0.00 75 8 -0.03 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.01 -0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.02 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.02 -0.06 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 80 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.06 0.06 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 82 6 0.05 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 8 -0.05 -0.07 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.04 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.10 0.08 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.03 0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.03 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.01 0.13 0.11 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.10 0.20 -0.14 90 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.08 0.13 -0.18 91 1 0.01 -0.01 0.01 0.01 -0.02 0.01 -0.02 -0.04 -0.03 92 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.15 0.15 -0.15 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 1013.4994 1021.9367 1029.2256 Red. masses -- 3.7592 3.8211 4.1476 Frc consts -- 2.2751 2.3512 2.5886 IR Inten -- 182.7818 354.1816 7.7154 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 -0.01 2 6 -0.02 -0.03 -0.03 0.03 0.04 0.00 0.00 0.00 -0.01 3 6 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 4 6 0.00 0.02 -0.02 -0.01 -0.01 0.03 0.00 0.00 0.00 5 6 -0.01 -0.01 0.02 0.02 0.00 -0.03 0.00 0.00 0.00 6 1 -0.03 0.03 0.03 0.04 -0.03 -0.03 0.00 0.00 0.00 7 1 0.00 0.00 -0.08 0.00 0.00 0.10 0.00 0.00 -0.01 8 1 -0.03 0.02 0.00 0.08 -0.02 0.00 0.03 0.01 0.01 9 1 -0.01 -0.04 -0.04 0.03 0.05 0.02 0.01 0.00 -0.01 10 8 0.03 0.01 -0.01 -0.04 -0.01 0.03 0.00 0.00 0.01 11 8 -0.01 0.03 0.02 0.00 -0.04 -0.01 -0.01 0.01 0.01 12 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.02 -0.03 0.01 0.02 0.02 -0.01 -0.01 -0.01 0.00 14 8 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 15 1 0.04 0.03 0.00 -0.03 -0.02 0.00 0.01 0.01 0.00 16 6 0.00 0.00 0.01 -0.01 -0.01 -0.03 0.00 0.00 -0.01 17 8 -0.01 0.01 0.00 0.02 -0.02 0.01 0.01 -0.01 0.00 18 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 19 6 0.01 -0.01 0.00 -0.02 0.02 0.00 -0.01 0.01 0.00 20 1 0.01 -0.01 0.00 -0.02 0.03 -0.01 -0.01 0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 22 1 0.01 -0.01 0.00 -0.02 0.02 -0.01 -0.01 0.01 0.00 23 6 0.04 0.06 -0.04 -0.05 -0.08 0.10 0.02 -0.01 0.04 24 6 -0.04 -0.01 -0.08 0.04 0.07 0.22 0.00 0.03 0.03 25 6 -0.07 -0.02 -0.02 0.17 0.05 -0.03 0.00 0.03 -0.05 26 6 0.00 0.02 0.03 0.02 -0.03 -0.05 0.00 0.00 0.01 27 6 -0.03 -0.04 0.04 0.01 0.04 -0.07 -0.01 -0.02 -0.01 28 1 0.14 0.15 -0.17 -0.32 -0.25 0.34 -0.03 -0.04 0.09 29 1 -0.05 0.00 -0.03 0.18 0.03 0.00 0.04 0.03 -0.03 30 1 0.00 0.04 -0.01 0.08 -0.07 0.07 0.05 0.00 0.05 31 1 -0.04 -0.08 0.16 0.01 0.16 -0.35 -0.01 0.03 -0.09 32 1 0.04 0.04 -0.10 -0.13 -0.03 0.27 0.03 0.05 -0.01 33 8 -0.01 0.01 0.04 0.04 -0.05 -0.10 0.00 -0.01 -0.02 34 8 0.01 -0.07 0.06 -0.10 -0.07 0.00 -0.05 -0.14 0.07 35 8 0.04 -0.02 0.02 -0.07 0.04 -0.04 0.02 -0.02 0.01 36 1 -0.01 -0.01 -0.03 0.08 -0.06 0.15 0.04 -0.05 0.04 37 8 0.01 0.01 -0.02 -0.03 -0.02 0.04 0.00 0.00 -0.01 38 1 -0.02 -0.01 0.00 -0.02 -0.02 0.02 -0.01 -0.01 0.00 39 6 0.01 -0.02 0.02 -0.01 0.03 -0.03 -0.01 0.01 -0.02 40 8 0.02 -0.01 0.02 -0.04 0.04 -0.05 -0.02 0.03 -0.03 41 8 -0.01 -0.03 -0.01 0.01 0.05 0.02 0.00 0.01 0.01 42 6 -0.02 -0.11 -0.03 0.01 0.00 0.00 0.03 -0.13 0.04 43 6 0.18 -0.11 -0.10 0.09 -0.07 -0.05 -0.09 0.12 0.08 44 6 -0.06 0.10 0.10 -0.05 0.08 0.07 -0.05 -0.17 -0.16 45 6 0.04 0.00 0.04 0.05 0.01 -0.03 0.00 -0.10 0.09 46 6 0.04 0.17 -0.01 0.04 0.04 0.02 0.02 0.21 -0.12 47 1 -0.13 -0.17 -0.23 -0.08 -0.01 -0.10 0.12 -0.08 0.17 48 1 -0.18 0.07 -0.06 -0.08 0.06 0.05 -0.06 -0.09 -0.34 49 1 0.40 -0.16 -0.06 0.15 -0.05 -0.07 0.22 -0.17 0.03 50 1 -0.01 0.35 0.18 0.02 0.07 0.08 0.00 0.29 -0.03 51 1 0.09 -0.12 -0.29 0.08 -0.09 -0.14 -0.16 0.22 0.37 52 8 -0.09 0.11 0.03 -0.04 0.04 0.00 -0.01 -0.02 -0.04 53 8 -0.07 0.01 -0.05 -0.03 0.01 -0.03 0.04 -0.01 0.01 54 8 -0.01 -0.04 0.00 -0.01 -0.04 0.00 0.05 0.13 -0.02 55 1 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.03 -0.22 0.14 56 8 -0.01 -0.03 -0.03 -0.01 -0.01 -0.01 0.02 0.06 0.03 57 1 0.01 -0.03 -0.02 0.03 0.00 0.03 0.03 -0.13 -0.16 58 6 0.07 0.03 -0.03 0.01 0.00 -0.01 0.03 0.03 -0.01 59 8 -0.05 0.04 -0.03 -0.01 0.00 0.00 -0.03 0.03 -0.04 60 8 0.00 -0.02 0.03 0.00 0.00 0.00 -0.02 -0.01 0.02 61 6 0.03 -0.04 0.04 0.00 0.00 0.00 0.03 -0.03 0.03 62 1 0.03 -0.01 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.03 63 1 0.03 -0.03 0.04 0.01 -0.01 0.01 0.00 0.00 0.00 64 1 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.03 0.01 65 6 0.04 0.01 0.00 0.02 0.01 -0.01 0.00 0.02 -0.03 66 6 0.02 -0.02 -0.02 0.01 -0.01 -0.01 0.01 0.00 -0.01 67 6 -0.02 0.01 0.02 -0.02 0.01 0.01 -0.01 0.00 0.00 68 6 -0.01 0.03 0.00 -0.01 0.01 -0.01 0.00 -0.02 -0.04 69 6 0.01 0.00 0.04 0.00 0.00 0.03 0.00 0.01 0.04 70 1 0.04 0.01 0.00 0.02 -0.01 -0.02 0.01 0.00 -0.04 71 1 -0.09 0.04 0.03 -0.06 0.03 0.02 -0.04 0.02 0.02 72 1 -0.03 0.01 0.00 -0.02 0.00 -0.01 -0.02 -0.04 -0.05 73 1 0.02 -0.01 0.04 0.00 0.01 0.04 0.00 0.02 0.07 74 1 0.02 -0.05 -0.05 0.01 -0.03 -0.03 0.01 -0.01 -0.02 75 8 -0.02 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.01 76 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.01 -0.03 0.08 -0.01 -0.02 0.05 0.00 -0.01 0.03 78 8 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 79 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.01 80 8 0.02 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 81 1 -0.02 0.06 0.02 -0.02 0.04 0.02 -0.08 -0.01 0.02 82 6 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.01 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 84 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 86 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 87 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 89 6 -0.01 0.02 -0.01 0.03 -0.07 0.04 0.02 -0.04 0.03 90 1 -0.02 0.02 -0.04 0.03 -0.04 0.07 0.01 -0.02 0.03 91 1 0.01 -0.03 0.01 -0.01 0.06 -0.02 0.00 0.01 0.00 92 1 -0.03 0.02 -0.03 0.06 -0.05 0.06 0.03 -0.03 0.02 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 1034.2443 1052.1095 1053.7752 Red. masses -- 5.7543 6.1703 3.6383 Frc consts -- 3.6265 4.0242 2.3804 IR Inten -- 36.2454 195.8076 79.4648 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 0.00 0.02 2 6 0.00 0.00 0.00 -0.04 -0.09 -0.19 0.01 0.02 0.05 3 6 0.00 0.00 0.00 0.08 0.00 -0.05 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.01 0.11 0.03 0.00 -0.03 -0.01 5 6 0.00 0.00 0.00 0.08 -0.03 -0.06 -0.02 0.01 0.02 6 1 0.00 0.00 0.00 -0.03 0.10 -0.03 0.01 -0.03 0.01 7 1 0.00 0.00 -0.01 0.00 0.10 0.01 0.00 -0.03 -0.01 8 1 0.01 0.00 0.00 0.42 0.12 0.05 -0.10 -0.03 -0.01 9 1 0.00 0.00 0.00 0.01 -0.07 -0.13 0.00 0.02 0.03 10 8 0.00 0.00 0.00 -0.01 0.10 0.25 0.00 -0.03 -0.06 11 8 0.00 0.00 0.00 -0.06 0.05 0.08 0.01 -0.01 -0.02 12 8 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 0.00 13 1 0.00 0.00 0.00 -0.12 -0.23 0.07 0.03 0.06 -0.02 14 8 0.00 0.00 0.00 -0.04 -0.07 0.00 0.01 0.02 0.00 15 1 0.00 0.00 0.00 0.15 0.08 -0.02 -0.04 -0.02 0.00 16 6 0.00 0.00 0.00 -0.07 -0.05 -0.20 0.02 0.01 0.05 17 8 0.00 0.00 0.00 0.17 -0.17 0.04 -0.04 0.04 -0.01 18 8 0.00 0.00 0.00 -0.01 0.04 0.06 0.00 -0.01 -0.02 19 6 0.00 0.00 0.00 -0.14 0.18 0.01 0.04 -0.05 0.00 20 1 0.00 0.00 0.00 -0.10 0.17 -0.03 0.03 -0.04 0.01 21 1 0.00 0.00 0.00 -0.05 0.05 -0.05 0.01 -0.01 0.01 22 1 0.00 0.00 0.00 -0.15 0.15 -0.04 0.04 -0.04 0.01 23 6 0.01 0.00 0.01 0.04 0.02 0.01 0.00 0.00 0.01 24 6 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 0.02 25 6 0.00 0.00 -0.01 -0.02 -0.02 0.00 0.01 0.00 -0.01 26 6 0.00 0.00 0.01 -0.06 0.01 0.03 0.02 0.00 0.00 27 6 0.00 -0.01 0.00 0.03 -0.09 0.01 -0.01 0.01 -0.01 28 1 0.00 0.00 0.01 0.05 0.05 -0.04 -0.03 -0.01 0.03 29 1 0.01 0.01 -0.01 0.01 -0.02 0.01 0.02 0.00 -0.01 30 1 0.01 0.00 0.01 -0.05 0.03 0.00 0.03 0.00 0.02 31 1 -0.01 0.00 -0.02 -0.03 0.00 0.02 0.00 0.00 -0.04 32 1 0.00 0.00 0.00 0.03 0.01 -0.03 -0.03 0.00 0.03 33 8 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 -0.01 34 8 -0.01 -0.02 0.01 0.00 0.01 0.00 -0.01 -0.03 0.01 35 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 36 1 0.01 -0.01 0.01 0.02 -0.01 0.02 0.01 -0.01 0.02 37 8 0.00 0.00 0.00 0.02 0.01 -0.03 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.04 0.01 -0.05 -0.02 -0.01 0.02 39 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 40 8 -0.01 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 42 6 -0.01 -0.02 0.00 0.00 0.00 -0.02 -0.01 -0.03 -0.01 43 6 0.02 0.01 -0.01 0.02 0.00 0.01 0.04 0.01 0.01 44 6 -0.01 0.03 -0.01 0.02 0.02 0.00 -0.01 0.03 -0.01 45 6 0.00 -0.01 0.02 -0.02 0.01 0.00 -0.01 -0.01 0.01 46 6 0.02 0.04 -0.02 0.02 0.00 -0.01 0.04 0.05 -0.02 47 1 -0.03 -0.02 0.00 0.01 -0.01 -0.03 -0.03 -0.02 -0.01 48 1 -0.04 0.02 -0.06 0.00 0.01 -0.02 -0.07 0.02 -0.12 49 1 0.05 -0.04 -0.01 -0.07 0.02 0.00 0.03 -0.04 -0.02 50 1 0.02 0.06 0.00 0.02 0.01 0.00 0.04 0.08 0.01 51 1 0.00 0.00 -0.07 0.01 0.00 -0.02 0.01 0.01 -0.03 52 8 -0.02 0.01 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 53 8 -0.01 -0.02 0.06 -0.01 -0.02 0.03 -0.02 -0.05 0.09 54 8 -0.01 -0.02 0.00 -0.01 -0.02 0.01 -0.01 -0.02 0.00 55 1 -0.02 -0.04 0.02 0.00 0.03 -0.01 -0.02 -0.02 0.02 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.01 -0.04 -0.03 58 6 0.02 0.01 0.00 -0.02 0.00 0.02 0.00 0.02 0.01 59 8 -0.01 0.01 -0.02 0.02 -0.02 0.02 0.00 0.00 0.00 60 8 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 61 6 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 62 1 0.01 -0.01 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 63 1 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 65 6 -0.18 -0.18 -0.03 -0.01 0.01 0.07 -0.04 0.02 0.16 66 6 0.08 0.20 0.12 -0.02 0.02 0.06 -0.03 0.06 0.13 67 6 0.02 0.02 0.03 0.03 0.01 -0.03 0.07 0.01 -0.06 68 6 0.12 -0.02 0.05 -0.01 0.00 0.05 -0.01 0.00 0.11 69 6 0.11 -0.07 -0.13 0.01 0.01 -0.07 0.02 0.03 -0.17 70 1 -0.42 -0.28 -0.05 -0.10 0.13 0.13 -0.26 0.32 0.31 71 1 -0.04 -0.05 0.00 0.12 -0.05 -0.06 0.26 -0.13 -0.14 72 1 0.05 -0.01 0.06 0.02 0.01 0.05 0.04 0.02 0.11 73 1 0.03 0.11 -0.03 0.04 -0.07 -0.13 0.10 -0.17 -0.29 74 1 0.07 0.31 0.19 -0.01 0.04 0.09 -0.03 0.11 0.20 75 8 0.03 -0.06 -0.13 0.00 -0.03 -0.04 0.00 -0.06 -0.10 76 8 -0.01 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.03 77 1 0.03 0.04 -0.12 0.01 0.03 -0.10 0.03 0.07 -0.25 78 8 -0.01 -0.06 -0.04 0.00 0.00 0.01 -0.01 0.00 0.01 79 1 0.02 -0.03 -0.03 0.00 -0.05 -0.02 -0.01 -0.10 -0.04 80 8 -0.09 0.08 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 81 1 0.03 -0.01 -0.05 0.06 -0.05 -0.03 0.14 -0.12 -0.06 82 6 -0.01 0.10 0.07 0.00 0.02 -0.05 0.01 0.04 -0.12 83 8 -0.01 0.19 0.15 0.01 -0.05 -0.03 0.02 -0.12 -0.08 84 8 0.07 0.01 0.02 -0.01 -0.01 0.01 -0.03 -0.02 0.02 85 6 -0.04 -0.21 -0.17 0.01 0.05 0.04 0.03 0.11 0.09 86 1 0.03 -0.23 -0.13 -0.01 0.05 0.03 -0.02 0.12 0.06 87 1 0.04 -0.18 -0.19 -0.01 0.04 0.04 -0.02 0.09 0.10 88 1 0.06 0.03 0.02 -0.02 -0.02 -0.02 -0.03 -0.03 -0.04 89 6 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 90 1 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.01 0.00 92 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 1061.4075 1065.7016 1069.0439 Red. masses -- 6.9629 4.1620 5.0607 Frc consts -- 4.6218 2.7850 3.4077 IR Inten -- 3.0291 109.2621 102.8671 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.01 0.02 0.00 0.00 0.00 2 6 -0.01 0.01 0.01 0.05 0.06 0.12 0.00 0.00 0.00 3 6 -0.01 -0.03 0.01 -0.10 -0.01 0.05 0.00 -0.01 0.00 4 6 -0.01 -0.03 -0.01 0.18 0.22 -0.19 -0.01 -0.01 0.00 5 6 -0.01 0.00 0.01 0.01 0.00 0.12 0.00 0.00 0.00 6 1 0.02 -0.03 0.00 -0.32 -0.06 0.29 0.01 -0.01 0.00 7 1 -0.01 -0.03 -0.05 0.22 0.23 -0.33 -0.01 -0.01 -0.01 8 1 -0.02 0.00 0.01 -0.24 0.01 0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.10 0.06 0.15 0.00 0.00 0.00 10 8 0.01 -0.01 -0.03 0.00 -0.06 -0.10 0.00 0.00 0.00 11 8 0.00 0.04 0.01 0.01 0.03 -0.02 0.00 0.01 0.00 12 8 0.01 0.02 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 13 1 0.00 0.02 0.00 0.13 0.26 -0.06 0.00 0.00 0.00 14 8 0.01 0.02 0.00 -0.12 -0.20 0.02 0.00 0.01 0.00 15 1 -0.02 -0.01 0.00 0.29 0.19 0.06 -0.01 0.00 0.00 16 6 0.01 0.00 0.02 -0.03 -0.02 -0.04 0.00 0.00 0.00 17 8 -0.02 0.02 0.00 0.04 -0.04 0.01 -0.01 0.01 0.00 18 8 0.00 -0.01 -0.01 -0.02 0.02 0.01 0.00 0.00 0.00 19 6 0.02 -0.02 0.00 -0.03 0.04 0.00 0.00 -0.01 0.00 20 1 0.01 -0.02 0.00 -0.02 0.04 -0.01 0.00 0.00 0.00 21 1 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 22 1 0.02 -0.01 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 23 6 0.04 0.02 0.03 -0.01 0.02 0.05 0.01 0.00 0.00 24 6 0.03 0.02 0.01 0.01 0.02 0.03 0.01 0.00 -0.01 25 6 -0.02 0.00 -0.02 -0.01 -0.02 -0.01 -0.01 0.00 0.00 26 6 -0.03 0.02 0.02 -0.03 0.03 0.00 -0.01 0.00 0.00 27 6 0.02 -0.06 0.00 0.04 -0.06 -0.02 0.01 -0.01 0.00 28 1 0.02 0.05 -0.01 -0.05 0.03 0.03 0.01 0.01 -0.01 29 1 -0.01 -0.02 0.00 0.01 -0.04 0.02 -0.01 0.00 0.00 30 1 0.00 0.02 0.03 0.01 0.02 0.04 -0.01 0.00 0.00 31 1 0.02 -0.06 0.00 0.07 -0.09 -0.03 0.01 -0.02 0.02 32 1 0.05 0.03 -0.04 0.00 0.01 0.02 0.02 0.01 -0.02 33 8 -0.03 -0.01 -0.02 -0.01 -0.01 -0.03 -0.01 0.00 0.00 34 8 -0.03 -0.05 0.03 -0.01 0.00 0.00 0.00 0.01 0.00 35 8 0.02 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 36 1 0.01 -0.02 0.01 0.03 -0.02 0.03 0.00 0.00 -0.01 37 8 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 38 1 0.04 0.02 -0.04 0.07 0.03 -0.05 0.02 0.01 -0.02 39 6 0.01 0.00 -0.01 0.02 0.00 -0.02 0.00 0.00 0.00 40 8 -0.01 0.01 -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 0.14 -0.08 -0.16 0.00 0.00 0.00 0.02 0.00 0.00 43 6 0.05 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.02 44 6 0.02 -0.03 0.01 0.00 0.01 0.00 0.01 0.01 0.00 45 6 -0.06 -0.05 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 46 6 0.02 0.08 -0.03 0.00 -0.01 0.00 -0.03 -0.01 0.00 47 1 0.26 -0.23 -0.36 0.00 0.01 0.01 0.03 -0.01 -0.01 48 1 0.02 -0.02 0.00 0.01 0.00 0.02 0.06 0.01 0.09 49 1 0.07 -0.10 -0.04 -0.03 0.01 0.00 0.00 -0.01 0.00 50 1 -0.04 0.32 0.20 0.00 -0.02 -0.01 -0.03 -0.01 0.01 51 1 -0.02 0.03 -0.04 0.00 0.00 0.00 -0.04 0.00 -0.06 52 8 -0.02 0.02 0.04 0.00 0.00 0.00 0.01 0.00 0.00 53 8 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.01 -0.04 54 8 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 55 1 0.02 0.05 -0.02 0.00 0.01 0.00 -0.01 -0.04 0.01 56 8 0.01 0.05 0.03 0.00 0.00 0.00 0.00 0.01 0.00 57 1 0.02 -0.07 -0.09 0.00 -0.01 0.00 -0.01 0.01 -0.01 58 6 -0.18 0.04 0.14 0.00 0.00 0.00 -0.01 0.00 0.00 59 8 0.20 -0.24 0.27 0.00 0.00 0.00 0.01 -0.01 0.02 60 8 -0.03 0.07 -0.15 0.00 0.00 0.00 0.00 0.01 -0.01 61 6 -0.18 0.19 -0.17 0.00 0.00 0.00 -0.01 0.01 -0.01 62 1 -0.15 0.10 -0.12 0.00 0.00 0.00 -0.01 0.01 -0.01 63 1 0.06 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 64 1 -0.06 0.13 -0.05 0.00 0.00 0.00 0.01 0.00 0.01 65 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.08 0.04 -0.07 66 6 0.00 -0.01 -0.03 0.00 0.00 0.00 0.14 0.03 0.35 67 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.12 0.07 -0.10 68 6 0.01 0.03 0.01 0.00 0.00 0.00 -0.16 -0.06 -0.03 69 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.05 0.11 0.15 70 1 0.03 -0.04 -0.01 0.01 0.00 0.00 0.02 -0.26 -0.18 71 1 -0.04 0.02 0.03 0.00 0.00 0.00 0.01 -0.14 -0.21 72 1 0.01 0.05 0.02 0.00 -0.01 0.00 -0.21 -0.22 -0.09 73 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.06 0.13 0.19 74 1 0.00 -0.01 -0.04 0.00 -0.01 0.00 0.21 -0.22 0.25 75 8 0.00 0.02 0.01 0.00 0.00 0.00 -0.11 -0.12 -0.06 76 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.05 -0.17 77 1 0.00 -0.01 0.04 0.00 0.00 0.00 -0.05 -0.01 0.08 78 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.03 0.04 0.04 79 1 0.00 0.02 0.01 0.00 0.00 0.00 0.00 -0.35 -0.16 80 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.07 -0.04 0.00 81 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.03 0.03 82 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.06 83 8 0.00 0.03 0.02 0.00 0.00 0.00 0.01 0.01 -0.01 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 85 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 86 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.02 87 1 0.00 -0.02 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 88 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.01 -0.02 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 90 1 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 1075.1849 1082.7794 1096.9209 Red. masses -- 5.7143 3.0265 3.3884 Frc consts -- 3.8921 2.0906 2.4021 IR Inten -- 119.8634 95.6632 106.9630 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.05 2 6 0.10 0.02 0.00 -0.01 0.00 0.00 -0.04 -0.10 0.12 3 6 0.01 0.11 -0.06 0.00 -0.01 0.01 0.04 0.18 -0.10 4 6 0.07 0.13 0.02 0.00 -0.01 -0.01 0.02 0.01 0.03 5 6 0.01 0.00 -0.05 0.00 0.00 0.01 -0.03 0.01 -0.01 6 1 -0.08 0.10 0.01 0.00 -0.01 0.01 0.16 0.23 -0.24 7 1 0.09 0.16 0.32 -0.01 -0.01 -0.04 0.01 0.01 0.46 8 1 -0.08 -0.04 -0.09 0.01 0.00 0.01 -0.25 -0.03 -0.10 9 1 0.05 0.03 0.00 0.00 0.00 0.00 -0.14 -0.10 0.08 10 8 -0.04 -0.01 0.03 0.00 0.00 0.00 0.04 0.02 -0.05 11 8 0.03 -0.18 -0.06 0.00 0.01 0.00 0.04 0.06 -0.05 12 8 -0.03 -0.08 0.03 0.00 0.01 0.00 -0.03 -0.11 0.02 13 1 0.04 0.02 -0.01 0.00 0.00 0.00 -0.05 -0.15 0.04 14 8 -0.05 -0.09 0.01 0.00 0.00 0.00 0.00 0.00 0.01 15 1 0.05 -0.01 0.02 0.00 0.00 0.00 -0.12 -0.12 0.00 16 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.02 17 8 0.04 -0.04 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 18 8 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 19 6 -0.03 0.04 0.00 0.00 0.00 0.00 -0.03 0.03 -0.01 20 1 -0.01 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 21 1 -0.02 0.03 -0.01 0.00 0.00 0.00 -0.03 0.04 0.00 22 1 -0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 23 6 -0.05 -0.08 -0.15 0.00 0.00 0.00 -0.11 0.00 0.07 24 6 -0.05 -0.06 -0.10 0.01 0.00 0.00 -0.04 0.04 0.00 25 6 0.05 0.07 0.06 0.00 0.01 0.00 -0.10 -0.12 -0.07 26 6 0.15 -0.09 -0.08 -0.02 0.00 -0.01 0.07 0.12 0.08 27 6 -0.14 0.30 0.05 0.02 -0.02 0.00 -0.01 -0.03 -0.13 28 1 0.07 -0.18 0.00 0.00 0.02 -0.01 -0.09 -0.02 0.10 29 1 -0.02 0.11 -0.01 -0.01 0.00 0.00 -0.11 -0.21 -0.01 30 1 -0.02 -0.09 -0.20 -0.02 0.00 -0.01 0.24 0.13 0.21 31 1 -0.14 0.26 0.10 0.02 -0.03 0.02 0.04 -0.14 -0.05 32 1 -0.02 -0.03 -0.06 0.02 0.00 -0.01 0.00 0.05 0.02 33 8 0.07 0.06 0.10 -0.01 0.00 0.00 0.07 -0.01 0.00 34 8 0.02 -0.02 0.02 0.00 0.02 -0.01 0.04 0.01 -0.01 35 8 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.00 36 1 -0.13 0.07 -0.13 0.00 0.01 -0.01 0.10 -0.08 0.11 37 8 -0.03 -0.01 0.07 0.00 0.00 0.00 0.01 -0.01 0.00 38 1 -0.22 -0.10 0.20 0.04 0.02 -0.03 -0.11 -0.05 0.09 39 6 -0.06 0.01 0.07 0.00 0.00 -0.01 0.02 0.00 -0.02 40 8 0.04 -0.04 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 41 8 0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.03 -0.02 -0.02 0.01 0.02 0.02 -0.01 0.00 -0.01 43 6 0.02 0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 44 6 -0.03 -0.04 0.00 -0.02 -0.04 0.01 0.00 -0.01 0.00 45 6 0.01 -0.02 0.01 0.02 -0.01 -0.02 0.00 0.00 0.00 46 6 -0.02 0.04 0.00 -0.04 -0.03 0.02 -0.01 0.00 0.01 47 1 0.06 -0.06 -0.07 0.02 0.00 0.00 0.00 -0.01 -0.03 48 1 -0.04 -0.03 -0.05 0.04 -0.03 0.10 0.00 -0.01 0.01 49 1 0.19 -0.07 -0.01 0.05 0.01 0.00 0.02 0.00 0.01 50 1 -0.04 0.11 0.08 -0.05 -0.05 0.01 0.00 0.01 0.00 51 1 -0.01 0.03 -0.01 -0.01 0.00 0.02 0.00 -0.01 -0.02 52 8 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.01 0.00 0.01 53 8 -0.01 0.00 0.00 0.00 0.04 -0.06 0.00 0.00 0.00 54 8 0.01 0.03 -0.01 0.01 0.03 -0.01 0.00 0.00 0.00 55 1 0.00 -0.05 0.03 0.01 -0.03 0.01 0.00 -0.01 0.00 56 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 57 1 0.01 0.01 0.00 -0.01 0.04 0.03 0.01 0.01 0.01 58 6 -0.02 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 59 8 0.03 -0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 60 8 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.03 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.03 0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 63 1 0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 64 1 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 65 6 -0.01 0.00 0.01 -0.12 0.07 0.02 0.00 0.00 0.00 66 6 0.02 0.02 0.02 0.10 0.13 0.01 0.01 0.00 0.00 67 6 -0.01 0.00 0.01 -0.09 -0.02 0.11 -0.01 0.00 0.00 68 6 0.00 0.01 0.00 0.00 0.12 -0.09 0.00 0.01 0.00 69 6 0.01 -0.01 0.00 0.06 -0.14 0.09 0.00 0.00 0.00 70 1 -0.05 0.01 0.01 -0.33 0.19 0.10 -0.01 0.00 0.00 71 1 -0.01 -0.01 0.00 -0.09 0.07 0.15 -0.01 -0.01 0.00 72 1 0.00 0.03 0.01 0.06 0.45 0.05 0.00 0.03 0.00 73 1 0.03 -0.03 0.01 0.17 -0.33 0.08 0.00 -0.01 0.00 74 1 0.01 0.02 0.02 0.02 0.28 -0.02 0.00 0.01 0.00 75 8 -0.01 -0.02 -0.01 -0.03 -0.08 -0.06 0.00 0.00 0.00 76 8 0.00 0.00 -0.01 0.00 -0.03 0.03 0.00 0.00 0.00 77 1 0.00 0.00 0.02 -0.02 -0.04 0.21 0.00 -0.01 0.03 78 8 0.00 0.00 0.00 0.00 -0.05 -0.04 0.00 0.00 0.00 79 1 0.01 0.00 0.00 0.07 0.20 0.07 0.00 0.00 0.00 80 8 0.01 -0.01 0.00 0.06 -0.05 0.01 0.00 0.00 0.00 81 1 -0.01 0.02 0.01 -0.18 0.16 0.11 -0.01 0.01 0.01 82 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 83 8 0.00 -0.01 0.00 0.01 -0.06 -0.04 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.01 0.05 0.04 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.04 0.02 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 89 6 -0.02 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 90 1 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 91 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 92 1 -0.02 0.02 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 1103.5799 1107.4874 1109.6066 Red. masses -- 3.0536 3.0096 3.0632 Frc consts -- 2.1912 2.1749 2.2221 IR Inten -- 150.8931 116.6419 15.4179 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 -0.03 2 6 -0.05 -0.01 0.01 0.05 -0.03 0.02 0.03 0.05 -0.05 3 6 0.00 0.00 0.04 0.03 0.05 -0.10 -0.02 -0.07 0.04 4 6 -0.02 -0.04 -0.04 0.06 0.09 0.09 -0.01 0.00 -0.01 5 6 0.02 0.00 0.02 -0.05 0.01 -0.05 0.02 -0.01 0.00 6 1 -0.01 0.01 0.03 0.11 0.05 -0.17 -0.08 -0.11 0.12 7 1 -0.04 -0.07 -0.20 0.09 0.14 0.57 -0.01 -0.01 -0.22 8 1 0.07 0.03 0.04 -0.27 -0.07 -0.12 0.16 0.01 0.05 9 1 -0.04 -0.01 0.01 0.01 -0.03 0.00 0.05 0.06 -0.03 10 8 0.01 0.01 0.01 0.01 -0.01 -0.04 -0.03 -0.01 0.03 11 8 0.01 0.02 -0.01 -0.02 0.03 0.01 0.00 -0.06 0.03 12 8 0.00 0.01 -0.01 -0.01 -0.04 0.02 0.01 0.04 -0.01 13 1 0.00 0.01 0.00 -0.04 -0.11 0.04 0.04 0.09 -0.03 14 8 0.01 0.02 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 15 1 0.01 0.03 0.00 -0.06 -0.11 -0.01 0.05 0.05 0.00 16 6 -0.01 0.00 -0.01 0.02 0.00 0.01 0.00 0.00 0.01 17 8 0.02 -0.03 0.00 -0.03 0.03 0.00 -0.01 0.01 0.00 18 8 -0.01 0.01 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 19 6 -0.02 0.02 -0.01 0.02 -0.02 0.01 0.01 -0.01 0.00 20 1 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 21 1 -0.02 0.03 0.00 0.02 -0.04 0.00 0.01 -0.02 0.00 22 1 -0.01 0.01 0.01 0.01 -0.02 -0.01 0.00 0.00 -0.01 23 6 -0.09 -0.01 0.01 0.11 0.03 -0.01 0.04 -0.02 -0.01 24 6 0.00 -0.02 -0.01 0.05 0.00 0.03 -0.04 0.05 0.00 25 6 0.00 0.05 0.00 0.04 0.06 0.02 -0.07 -0.13 -0.05 26 6 0.00 0.01 -0.09 -0.09 -0.08 0.01 0.06 0.05 0.17 27 6 0.06 -0.03 -0.02 0.01 -0.05 0.09 -0.10 0.08 -0.06 28 1 -0.05 -0.01 0.01 0.07 0.12 -0.13 -0.01 -0.10 0.09 29 1 -0.06 0.03 -0.01 0.09 0.12 -0.01 -0.01 -0.17 0.01 30 1 -0.03 -0.02 -0.05 -0.16 -0.08 -0.05 0.21 0.12 0.19 31 1 0.07 -0.11 0.15 -0.04 0.05 0.03 -0.06 0.15 -0.31 32 1 0.02 -0.01 0.00 0.04 -0.01 -0.01 0.04 0.09 -0.01 33 8 0.05 0.02 0.02 -0.08 -0.02 -0.04 -0.01 -0.02 -0.01 34 8 0.00 0.01 -0.02 -0.03 0.00 0.00 0.05 0.01 0.00 35 8 0.02 -0.02 0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 36 1 -0.03 0.02 -0.05 -0.03 0.04 -0.04 0.11 -0.07 0.14 37 8 -0.04 -0.02 0.05 0.02 0.02 -0.05 0.06 0.01 -0.05 38 1 0.17 0.05 -0.11 0.05 0.04 -0.06 -0.35 -0.12 0.25 39 6 0.01 0.00 -0.02 0.01 -0.01 0.00 -0.02 0.00 0.02 40 8 0.01 -0.01 0.02 -0.01 0.01 -0.02 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 42 6 -0.04 0.06 -0.06 0.00 0.01 0.00 -0.02 0.00 -0.03 43 6 -0.03 -0.02 -0.06 -0.04 -0.03 -0.01 -0.04 -0.02 -0.02 44 6 -0.11 -0.03 -0.02 0.02 0.05 -0.01 0.02 0.02 0.00 45 6 0.14 -0.08 -0.03 0.01 -0.03 -0.02 -0.01 -0.01 0.01 46 6 -0.12 0.00 0.11 -0.01 0.01 0.01 -0.01 0.01 0.01 47 1 0.00 -0.08 -0.29 -0.01 0.00 -0.03 0.01 -0.03 -0.05 48 1 -0.02 0.02 0.04 0.09 0.07 0.07 0.07 0.04 0.06 49 1 0.46 -0.19 -0.09 -0.05 -0.05 -0.05 -0.05 -0.01 0.00 50 1 -0.13 0.02 0.15 -0.02 0.01 0.02 -0.01 0.01 0.00 51 1 0.04 -0.07 -0.12 -0.02 -0.05 -0.04 -0.03 -0.05 -0.07 52 8 0.04 -0.01 0.05 0.00 0.01 0.00 0.02 0.00 0.02 53 8 0.03 0.00 0.04 0.03 0.02 -0.01 0.03 0.02 -0.02 54 8 0.01 0.05 -0.02 -0.01 -0.03 0.00 -0.01 -0.02 0.00 55 1 -0.05 -0.28 0.11 -0.01 -0.04 0.00 0.00 -0.01 -0.01 56 8 0.00 0.04 0.01 0.00 0.03 0.02 0.00 0.00 0.00 57 1 -0.01 0.07 0.03 -0.01 -0.04 -0.06 0.00 -0.02 -0.03 58 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 60 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 62 1 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 63 1 0.02 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 64 1 0.00 0.02 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 65 6 0.00 0.03 -0.01 -0.01 0.04 -0.01 0.00 0.05 -0.02 66 6 -0.04 0.05 -0.02 -0.04 0.08 -0.02 -0.03 0.09 -0.02 67 6 0.08 0.01 -0.01 0.09 0.01 0.01 0.08 0.02 0.01 68 6 0.02 -0.10 -0.01 0.00 -0.09 -0.02 0.00 -0.09 -0.03 69 6 0.02 0.03 0.03 0.02 0.02 0.08 0.02 0.01 0.09 70 1 0.02 0.02 -0.01 0.03 0.02 -0.02 0.04 0.01 -0.03 71 1 0.05 0.03 0.00 0.06 0.08 0.04 0.05 0.09 0.05 72 1 -0.03 -0.23 -0.06 -0.04 -0.18 -0.05 -0.04 -0.16 -0.05 73 1 0.03 0.04 0.10 0.04 -0.01 0.10 0.05 -0.03 0.11 74 1 0.00 -0.03 0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 75 8 -0.01 -0.03 -0.01 -0.02 -0.05 -0.01 -0.02 -0.06 -0.02 76 8 -0.01 -0.01 0.04 -0.01 -0.01 0.05 -0.01 -0.01 0.05 77 1 0.05 0.06 -0.24 0.06 0.07 -0.27 0.06 0.07 -0.27 78 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 -0.03 -0.02 79 1 0.01 0.05 0.02 0.03 0.11 0.04 0.03 0.12 0.04 80 8 -0.05 0.05 0.00 -0.04 0.04 0.00 -0.03 0.03 0.00 81 1 0.05 -0.02 -0.04 0.01 0.01 -0.02 0.01 0.02 -0.02 82 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.01 83 8 0.01 -0.02 -0.01 0.01 -0.02 -0.02 0.01 -0.02 -0.02 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.01 0.01 0.01 0.01 0.02 0.01 0.01 0.02 0.01 86 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 87 1 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.01 0.01 88 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 89 6 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 90 1 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 91 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 92 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 145 146 147 A A A Frequencies -- 1111.9154 1116.6186 1123.3639 Red. masses -- 3.6293 3.7410 5.0358 Frc consts -- 2.6437 2.7482 3.7442 IR Inten -- 149.9420 180.3220 97.6820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 0.01 0.00 0.01 -0.07 -0.02 -0.10 2 6 0.05 0.02 -0.04 -0.01 0.00 0.01 0.02 0.05 -0.07 3 6 0.01 -0.04 -0.04 0.00 0.01 0.02 0.02 -0.10 -0.06 4 6 0.03 0.06 0.06 -0.01 -0.02 -0.02 0.07 0.11 0.09 5 6 -0.02 0.00 -0.03 0.01 0.00 0.01 -0.04 0.00 -0.04 6 1 0.01 -0.08 -0.02 -0.01 0.02 0.02 0.01 -0.17 0.00 7 1 0.06 0.10 0.21 -0.02 -0.03 -0.07 0.12 0.16 0.20 8 1 -0.06 -0.04 -0.04 0.02 0.01 0.01 0.02 -0.03 -0.02 9 1 0.03 0.03 -0.03 0.00 -0.01 0.00 0.02 0.08 -0.01 10 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.04 11 8 -0.02 -0.01 0.03 0.01 -0.01 -0.01 -0.05 0.03 0.08 12 8 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.04 0.01 13 1 -0.01 -0.01 0.01 0.01 0.02 0.00 -0.04 -0.06 0.02 14 8 -0.01 -0.03 0.00 0.00 0.01 0.00 -0.02 -0.06 0.00 15 1 0.00 -0.03 -0.01 0.00 0.01 0.00 0.03 -0.04 -0.02 16 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.03 -0.01 0.00 17 8 -0.03 0.04 0.01 0.01 -0.02 0.00 -0.08 0.10 0.02 18 8 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.04 -0.04 -0.02 19 6 0.03 -0.03 0.01 -0.01 0.01 -0.01 0.07 -0.07 0.04 20 1 -0.02 0.02 -0.01 0.01 -0.01 0.01 -0.09 0.10 -0.04 21 1 0.03 -0.05 0.00 -0.02 0.03 0.00 0.12 -0.19 -0.02 22 1 0.01 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.07 23 6 0.07 0.01 -0.02 0.01 0.00 0.00 -0.12 -0.03 0.01 24 6 -0.02 0.05 0.02 0.04 -0.02 0.00 -0.03 -0.02 -0.01 25 6 0.00 -0.05 0.00 -0.04 0.03 -0.03 -0.03 0.02 -0.03 26 6 -0.06 -0.03 0.13 0.03 0.01 -0.02 0.04 0.06 -0.08 27 6 -0.03 0.00 0.02 -0.02 0.02 0.00 0.07 -0.04 -0.07 28 1 0.00 0.02 -0.04 0.02 -0.02 0.01 -0.08 -0.08 0.08 29 1 0.10 -0.04 0.04 -0.07 0.05 -0.06 -0.08 -0.03 -0.02 30 1 0.00 0.00 0.10 0.04 0.01 -0.01 0.12 0.04 0.03 31 1 -0.05 0.14 -0.21 -0.01 -0.01 0.04 0.05 -0.08 0.09 32 1 0.04 0.07 0.00 0.05 0.00 -0.01 -0.03 -0.01 0.03 33 8 -0.05 -0.03 -0.04 -0.01 0.00 0.01 0.08 0.02 0.03 34 8 0.04 0.03 -0.02 -0.03 -0.03 0.01 0.01 -0.03 0.00 35 8 -0.02 0.02 -0.01 0.03 -0.02 0.02 0.03 -0.02 0.01 36 1 0.09 -0.04 0.11 -0.04 0.02 -0.06 0.01 -0.03 0.00 37 8 0.07 0.03 -0.08 -0.01 -0.01 0.02 -0.05 -0.02 0.06 38 1 -0.15 -0.03 0.08 -0.04 -0.02 0.04 0.16 0.04 -0.09 39 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.01 -0.02 40 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.02 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.06 0.06 -0.06 -0.05 0.00 -0.06 -0.02 -0.02 -0.08 43 6 0.00 0.01 -0.03 -0.15 -0.08 0.02 -0.07 0.03 0.04 44 6 -0.11 -0.07 -0.02 0.09 0.20 -0.07 0.05 0.05 -0.05 45 6 0.11 -0.05 -0.03 -0.01 -0.11 -0.01 0.09 0.18 0.15 46 6 -0.09 -0.01 0.11 0.01 0.08 0.00 -0.03 0.07 0.01 47 1 -0.03 -0.06 -0.24 -0.03 -0.02 -0.07 0.11 -0.09 -0.12 48 1 -0.08 -0.05 0.01 0.33 0.30 0.09 -0.14 0.02 -0.32 49 1 0.40 -0.13 -0.07 -0.26 -0.21 -0.16 0.01 0.25 0.21 50 1 -0.11 -0.05 0.11 0.02 0.13 0.03 0.04 0.01 -0.12 51 1 0.08 -0.03 -0.06 -0.06 -0.16 -0.09 -0.09 0.02 0.00 52 8 0.05 -0.03 0.05 0.03 0.00 0.03 0.05 -0.03 0.03 53 8 0.01 -0.02 0.07 0.10 0.03 0.03 0.02 0.02 -0.01 54 8 0.02 0.07 -0.02 -0.04 -0.12 0.01 -0.03 -0.05 0.01 55 1 -0.03 -0.21 0.10 -0.05 -0.15 0.02 -0.03 0.01 -0.01 56 8 0.00 0.02 0.01 0.01 0.08 0.04 -0.03 -0.16 -0.10 57 1 -0.01 0.07 0.04 -0.01 -0.17 -0.23 -0.02 0.10 0.19 58 6 -0.01 -0.04 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 59 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.02 60 8 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 62 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 63 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.03 -0.03 0.02 64 1 0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.02 -0.03 65 6 -0.02 -0.04 0.02 -0.11 -0.01 0.00 -0.04 0.01 0.00 66 6 0.03 -0.10 0.02 0.02 -0.04 -0.04 0.00 0.01 -0.02 67 6 -0.10 -0.04 -0.03 -0.06 -0.11 -0.08 -0.01 -0.04 -0.03 68 6 0.01 0.08 0.02 -0.02 0.01 -0.04 0.00 -0.02 -0.02 69 6 -0.01 -0.01 -0.10 0.05 -0.02 0.02 0.02 -0.01 0.04 70 1 -0.06 0.01 0.04 -0.15 -0.01 -0.01 -0.04 0.00 -0.01 71 1 -0.06 -0.13 -0.08 0.02 -0.22 -0.13 0.01 -0.08 -0.04 72 1 0.07 0.14 0.04 0.04 0.16 0.02 0.02 0.02 0.00 73 1 -0.04 0.04 -0.07 0.04 -0.01 0.00 0.03 -0.02 0.05 74 1 -0.03 0.04 0.01 -0.07 0.19 -0.01 -0.02 0.08 -0.01 75 8 0.03 0.06 0.02 0.04 0.06 0.01 0.00 0.00 0.00 76 8 0.01 0.01 -0.05 0.01 0.00 0.00 0.00 0.00 0.01 77 1 -0.06 -0.08 0.30 -0.03 -0.05 0.18 0.00 0.00 0.02 78 8 0.02 0.04 0.04 0.03 0.09 0.08 0.01 0.03 0.03 79 1 -0.04 -0.15 -0.05 -0.04 -0.14 -0.02 -0.01 -0.03 0.00 80 8 0.02 -0.02 0.00 0.02 -0.01 0.01 -0.01 0.01 0.00 81 1 0.00 -0.02 0.01 -0.07 0.05 0.04 -0.03 0.01 0.01 82 6 0.01 0.00 -0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 83 8 -0.01 0.02 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 84 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 85 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 86 1 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 87 1 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 88 1 0.01 0.01 0.01 0.01 0.03 0.02 0.00 0.01 0.01 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 90 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 148 149 150 A A A Frequencies -- 1124.9529 1132.3456 1138.4739 Red. masses -- 4.9257 3.9270 3.6642 Frc consts -- 3.6727 2.9667 2.7982 IR Inten -- 263.4207 184.2192 160.4293 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.10 0.00 0.00 0.01 0.00 0.00 0.00 2 6 -0.01 -0.04 0.07 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.10 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.06 -0.09 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.04 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.16 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 7 1 -0.10 -0.13 -0.12 0.00 0.00 0.00 0.00 0.01 0.01 8 1 -0.07 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 -0.07 0.00 0.01 0.00 -0.01 0.02 0.00 -0.01 10 8 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.05 -0.02 -0.08 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.04 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 14 8 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.07 -0.10 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.04 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.07 0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.09 -0.10 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 21 1 -0.11 0.18 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 22 1 0.02 -0.01 0.07 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.12 0.03 -0.01 0.02 0.00 0.00 0.07 0.00 0.02 24 6 0.00 0.03 0.03 0.02 0.00 0.01 0.07 -0.02 0.02 25 6 0.07 0.02 0.04 -0.02 0.02 -0.02 -0.05 0.01 -0.03 26 6 -0.05 -0.07 0.04 0.02 0.01 -0.01 0.06 0.04 -0.04 27 6 -0.05 0.02 0.09 -0.01 0.01 0.01 -0.04 0.01 0.00 28 1 0.04 0.09 -0.09 0.01 0.00 0.01 0.06 -0.01 0.04 29 1 0.13 0.04 0.05 -0.05 0.02 -0.03 -0.15 0.00 -0.07 30 1 -0.15 -0.06 -0.06 0.03 0.01 -0.01 0.09 0.06 -0.04 31 1 -0.05 0.08 -0.07 -0.01 0.00 0.02 -0.01 -0.05 0.05 32 1 0.00 0.03 -0.01 0.04 0.01 -0.01 0.07 -0.01 -0.01 33 8 -0.07 -0.03 -0.05 -0.01 0.00 0.00 -0.04 0.00 -0.01 34 8 0.00 -0.03 0.01 -0.02 -0.02 0.00 -0.04 0.00 0.00 35 8 -0.03 0.02 -0.02 0.02 -0.01 0.01 0.03 -0.02 0.02 36 1 0.03 0.00 0.04 -0.01 0.00 -0.03 -0.05 0.04 -0.08 37 8 0.04 0.02 -0.05 -0.01 0.00 0.01 -0.02 -0.01 0.04 38 1 -0.09 -0.01 0.04 -0.02 -0.01 0.02 -0.07 -0.03 0.07 39 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 40 8 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.03 0.00 -0.09 -0.06 0.02 -0.07 -0.03 0.02 -0.04 43 6 -0.06 0.04 0.03 -0.06 0.01 0.07 -0.03 -0.02 0.02 44 6 0.03 0.02 -0.04 0.03 0.10 -0.08 0.01 0.03 -0.01 45 6 0.11 0.20 0.15 0.07 -0.01 0.03 0.01 0.00 0.00 46 6 -0.04 0.07 0.03 -0.03 0.06 0.04 0.01 0.02 0.02 47 1 0.11 -0.11 -0.17 0.01 -0.03 -0.10 -0.03 -0.01 -0.07 48 1 -0.20 -0.03 -0.32 0.11 0.18 -0.11 0.05 0.05 0.01 49 1 0.10 0.26 0.22 -0.06 -0.06 -0.05 -0.09 0.01 -0.01 50 1 0.01 -0.04 -0.11 0.00 0.02 -0.02 0.03 0.00 -0.03 51 1 -0.07 0.03 -0.01 0.01 -0.03 0.07 0.06 -0.05 0.05 52 8 0.06 -0.03 0.04 0.05 -0.04 0.02 0.02 -0.01 0.02 53 8 0.01 0.01 -0.01 0.03 -0.02 0.06 0.03 0.02 -0.01 54 8 -0.02 -0.02 0.00 -0.03 -0.06 0.00 0.00 -0.02 0.00 55 1 -0.02 0.01 -0.01 -0.07 -0.20 0.07 0.00 0.00 0.00 56 8 -0.03 -0.17 -0.10 -0.01 0.00 -0.01 0.00 0.00 0.00 57 1 -0.01 0.12 0.22 -0.02 -0.03 -0.05 -0.01 -0.02 -0.02 58 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 59 8 0.01 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 -0.01 60 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 61 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.01 -0.03 -0.01 0.01 -0.01 0.02 -0.01 0.00 63 1 0.03 -0.03 0.02 0.00 0.01 0.00 -0.02 -0.01 -0.02 64 1 -0.01 0.03 -0.03 0.01 -0.01 0.01 -0.03 0.02 -0.03 65 6 -0.03 0.01 0.00 0.07 -0.04 -0.02 0.07 0.08 0.02 66 6 0.01 0.01 -0.01 0.00 -0.01 0.02 0.02 -0.10 0.12 67 6 -0.02 -0.04 -0.02 0.07 0.17 0.14 -0.13 0.09 0.08 68 6 0.01 -0.03 -0.02 -0.15 0.14 0.03 0.23 -0.07 -0.03 69 6 0.02 -0.01 0.04 -0.07 0.04 -0.08 -0.10 -0.10 -0.03 70 1 -0.04 0.01 0.00 0.14 -0.16 -0.07 0.13 0.26 0.10 71 1 -0.01 -0.07 -0.04 0.12 0.39 0.23 -0.23 0.20 0.15 72 1 0.04 0.00 -0.01 -0.22 0.16 0.04 0.46 -0.06 -0.04 73 1 0.03 -0.01 0.06 -0.08 -0.08 -0.32 -0.16 0.10 0.13 74 1 -0.02 0.07 0.00 0.11 -0.25 0.01 0.01 -0.13 0.07 75 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 76 8 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 0.03 -0.08 77 1 0.00 -0.01 0.02 0.02 0.03 -0.07 -0.06 -0.06 0.25 78 8 0.01 0.03 0.02 -0.05 -0.13 -0.12 0.00 -0.05 -0.05 79 1 -0.01 -0.03 0.00 0.06 0.23 0.03 0.05 0.12 0.03 80 8 -0.01 0.01 0.00 0.11 -0.10 0.01 -0.11 0.09 -0.01 81 1 -0.01 0.00 0.00 -0.04 -0.02 0.06 0.16 -0.11 -0.11 82 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.02 0.03 -0.01 83 8 0.00 -0.01 -0.01 0.00 0.03 0.02 0.01 -0.02 -0.01 84 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 85 6 0.00 0.01 0.00 -0.01 -0.02 -0.02 0.02 0.01 0.01 86 1 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.03 0.05 0.02 87 1 0.00 0.00 0.00 0.01 -0.02 -0.02 -0.03 0.03 0.04 88 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 -0.09 -0.07 89 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 90 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 91 1 0.00 0.02 -0.01 0.00 0.01 0.00 -0.01 0.02 -0.01 92 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 151 152 153 A A A Frequencies -- 1141.8199 1143.6447 1150.8435 Red. masses -- 3.9087 2.6051 4.2333 Frc consts -- 3.0024 2.0075 3.3034 IR Inten -- 63.9082 170.5406 12.7698 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.04 -0.03 -0.02 -0.10 0.00 0.00 0.00 2 6 -0.04 0.03 -0.02 0.08 -0.06 0.04 -0.05 0.01 0.00 3 6 0.01 -0.08 0.01 -0.02 0.17 -0.03 0.01 -0.04 0.00 4 6 0.00 0.03 0.04 0.02 -0.05 -0.08 0.01 0.02 0.02 5 6 -0.01 0.00 -0.02 0.02 0.00 0.04 -0.01 0.00 -0.01 6 1 0.11 -0.16 -0.01 -0.24 0.35 0.02 0.07 -0.07 -0.02 7 1 0.04 0.07 0.13 -0.06 -0.13 -0.26 0.03 0.04 0.06 8 1 -0.17 -0.03 -0.08 0.42 0.07 0.19 -0.08 -0.01 -0.03 9 1 -0.04 0.01 -0.07 0.23 -0.05 0.11 -0.04 0.00 -0.01 10 8 0.02 0.00 -0.02 -0.04 0.01 0.07 0.02 0.01 0.00 11 8 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.02 0.03 0.01 12 8 0.02 0.04 -0.01 -0.04 -0.09 0.01 0.01 0.02 0.00 13 1 -0.05 -0.07 0.04 0.09 0.13 -0.06 -0.05 -0.08 0.03 14 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 15 1 0.01 -0.01 -0.01 -0.02 0.01 0.02 0.00 -0.01 0.00 16 6 0.00 0.02 0.02 0.00 -0.04 -0.04 0.00 0.00 0.00 17 8 0.02 -0.04 -0.01 -0.06 0.10 0.02 0.00 0.00 0.00 18 8 -0.01 0.01 0.00 0.03 -0.03 -0.01 0.00 0.00 0.00 19 6 -0.02 0.02 -0.02 0.06 -0.06 0.07 0.00 0.00 0.00 20 1 0.05 -0.07 0.03 -0.14 0.19 -0.09 -0.01 0.01 0.00 21 1 -0.07 0.11 0.02 0.20 -0.30 -0.05 0.00 -0.01 0.00 22 1 0.04 -0.04 0.05 -0.10 0.09 -0.12 0.00 -0.01 0.00 23 6 0.17 0.01 0.04 0.07 0.01 0.03 0.11 0.01 0.08 24 6 0.16 -0.03 0.04 0.06 0.00 0.00 -0.05 0.03 -0.15 25 6 -0.12 0.01 -0.07 -0.01 -0.01 0.01 0.17 -0.15 0.20 26 6 0.15 0.10 -0.09 0.03 0.03 -0.02 0.10 0.09 -0.13 27 6 -0.09 0.01 0.00 -0.03 -0.01 0.01 -0.06 -0.05 -0.03 28 1 0.15 -0.03 0.09 0.08 0.03 0.00 0.23 0.01 0.08 29 1 -0.37 -0.03 -0.15 -0.08 -0.04 0.00 0.00 -0.42 0.35 30 1 0.22 0.15 -0.08 0.01 0.04 -0.06 -0.10 0.07 -0.27 31 1 -0.02 -0.11 0.07 -0.03 -0.04 0.06 0.02 -0.18 0.04 32 1 0.18 -0.02 -0.03 0.07 0.01 -0.05 -0.08 0.01 -0.27 33 8 -0.11 -0.02 -0.05 -0.05 -0.01 -0.02 -0.06 0.00 -0.02 34 8 -0.09 0.03 -0.01 -0.03 0.01 0.00 0.03 -0.03 0.03 35 8 0.06 -0.05 0.03 0.00 0.00 0.00 -0.12 0.09 -0.07 36 1 -0.10 0.08 -0.17 -0.02 0.03 -0.04 0.07 -0.04 0.16 37 8 -0.05 -0.03 0.08 -0.01 -0.01 0.02 -0.05 -0.02 0.08 38 1 -0.19 -0.08 0.19 -0.07 -0.02 0.06 0.04 0.00 0.01 39 6 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.01 40 8 -0.02 0.02 -0.04 -0.01 0.01 -0.02 -0.02 0.02 -0.03 41 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 42 6 0.05 0.03 0.05 0.01 0.01 0.01 -0.08 0.01 -0.08 43 6 0.06 0.03 0.00 0.01 0.01 0.00 -0.04 -0.01 -0.04 44 6 -0.05 -0.03 0.01 -0.01 -0.01 0.00 0.01 -0.05 0.02 45 6 0.06 0.03 -0.02 0.02 0.01 0.00 -0.07 -0.01 0.00 46 6 -0.03 -0.06 0.02 -0.02 -0.01 0.01 0.04 0.05 0.00 47 1 0.03 0.00 -0.01 0.01 0.00 -0.02 -0.07 0.00 -0.07 48 1 -0.11 -0.06 -0.02 -0.03 -0.01 -0.01 0.02 -0.08 0.12 49 1 0.10 0.08 0.04 0.04 0.01 0.01 -0.03 -0.05 -0.04 50 1 -0.01 -0.09 -0.02 -0.01 -0.03 0.00 0.00 0.03 0.04 51 1 0.02 0.06 0.05 0.01 0.01 0.02 0.01 -0.06 -0.14 52 8 -0.02 0.00 -0.03 0.00 -0.01 0.00 0.04 -0.01 0.05 53 8 -0.04 -0.02 -0.01 -0.01 0.00 0.00 0.03 0.01 0.02 54 8 0.01 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 0.00 55 1 -0.01 -0.03 0.03 -0.01 -0.02 0.01 0.03 0.06 -0.03 56 8 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.01 0.01 0.01 57 1 -0.02 0.10 0.10 -0.01 0.03 0.02 0.00 -0.07 -0.09 58 6 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.01 0.01 0.01 59 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 62 1 -0.01 0.01 0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 63 1 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.01 -0.03 0.04 0.01 -0.01 0.01 0.00 0.01 -0.02 65 6 -0.02 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 66 6 -0.01 0.03 -0.04 0.00 0.00 -0.01 0.00 0.01 -0.01 67 6 0.04 -0.04 -0.04 0.01 -0.01 -0.01 0.00 -0.01 0.00 68 6 -0.06 0.01 0.02 -0.02 0.00 0.01 -0.02 0.01 -0.01 69 6 0.04 0.03 0.01 0.01 0.01 0.00 0.00 0.01 0.00 70 1 -0.06 -0.05 -0.01 -0.02 -0.01 0.00 0.01 -0.04 -0.03 71 1 0.06 -0.12 -0.08 0.02 -0.03 -0.02 0.02 0.00 0.00 72 1 -0.15 -0.02 0.01 -0.04 0.00 0.00 -0.01 0.03 0.00 73 1 0.06 -0.01 -0.02 0.01 0.00 -0.01 0.01 -0.01 0.00 74 1 -0.02 0.06 -0.02 -0.01 0.02 -0.01 0.00 0.01 -0.02 75 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 76 8 0.00 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.01 77 1 0.02 0.02 -0.08 0.00 0.00 -0.02 0.00 0.00 0.00 78 8 0.00 0.03 0.03 0.00 0.01 0.01 0.00 0.00 0.00 79 1 -0.03 -0.09 -0.02 -0.01 -0.02 -0.01 0.00 0.01 0.01 80 8 0.03 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 81 1 -0.05 0.03 0.03 -0.01 0.00 0.01 0.00 0.00 0.01 82 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 83 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.01 0.03 0.03 0.00 0.01 0.01 0.00 0.00 0.00 89 6 0.00 -0.03 0.01 0.00 -0.01 0.00 0.01 -0.03 0.01 90 1 0.01 -0.02 0.04 0.00 -0.01 0.01 0.01 -0.01 0.04 91 1 -0.02 0.05 -0.03 -0.01 0.02 -0.01 -0.02 0.05 -0.03 92 1 0.03 0.00 0.00 0.01 0.00 0.00 0.03 -0.01 0.02 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 154 155 156 A A A Frequencies -- 1163.2489 1170.6680 1177.4810 Red. masses -- 3.3858 4.3809 1.4254 Frc consts -- 2.6994 3.5373 1.1643 IR Inten -- 170.8817 51.0611 47.1357 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.03 2 6 -0.02 0.00 0.01 0.01 0.00 0.00 -0.07 0.00 0.03 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 4 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 -0.03 0.00 0.00 0.01 0.00 0.08 -0.09 0.00 7 1 0.01 0.01 0.01 0.00 0.00 0.00 0.02 0.03 0.03 8 1 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.09 -0.01 -0.04 9 1 -0.04 0.00 0.01 0.01 0.00 0.00 -0.12 0.00 0.01 10 8 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 11 8 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.04 12 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 13 1 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.03 -0.05 0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 -0.03 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 -0.07 -0.06 0.09 20 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.23 -0.03 -0.23 21 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.44 -0.27 -0.08 22 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.36 0.62 -0.08 23 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.03 -0.07 -0.01 0.00 0.00 0.00 0.00 0.01 25 6 0.06 -0.08 0.08 -0.01 0.01 -0.01 0.00 0.01 0.00 26 6 0.00 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 27 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.02 0.01 28 1 0.07 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.01 29 1 0.04 -0.18 0.16 0.00 0.02 -0.01 0.01 0.03 -0.02 30 1 -0.09 0.00 -0.05 0.01 0.00 0.01 -0.02 -0.01 -0.01 31 1 0.01 -0.03 -0.03 0.00 0.01 0.01 0.01 0.00 -0.02 32 1 0.06 0.07 -0.13 -0.02 -0.01 0.01 -0.01 0.00 0.01 33 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.03 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 35 8 -0.05 0.04 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 36 1 0.06 -0.03 0.10 -0.01 -0.01 0.00 -0.01 0.01 -0.02 37 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 38 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.02 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.14 -0.02 0.14 -0.06 0.02 -0.05 0.00 0.00 0.00 43 6 0.06 0.02 0.12 0.06 0.05 0.09 0.00 0.00 0.00 44 6 0.02 0.16 -0.08 0.01 0.04 -0.03 0.00 0.00 0.00 45 6 0.13 -0.05 0.03 0.01 -0.03 -0.02 0.00 0.00 0.00 46 6 -0.15 -0.06 -0.01 0.01 0.03 0.03 0.00 0.00 0.00 47 1 0.17 -0.01 0.16 -0.07 0.03 -0.03 0.00 0.00 0.00 48 1 0.10 0.33 -0.36 0.07 0.10 -0.07 0.00 0.00 0.00 49 1 0.24 -0.16 -0.07 -0.07 -0.08 -0.08 0.00 0.00 0.00 50 1 -0.21 -0.04 0.08 0.01 -0.02 -0.01 0.00 0.00 0.00 51 1 -0.02 0.12 0.35 0.17 0.02 0.18 0.00 0.00 0.00 52 8 -0.07 0.02 -0.09 0.04 -0.04 0.01 0.00 0.00 0.00 53 8 -0.05 -0.01 -0.05 -0.06 -0.03 -0.01 0.00 0.00 0.00 54 8 -0.03 -0.08 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 55 1 -0.10 -0.23 0.10 -0.03 -0.09 0.04 0.00 0.00 0.00 56 8 -0.01 0.02 0.00 0.00 0.02 0.01 0.00 0.00 0.00 57 1 -0.03 0.05 0.00 -0.01 -0.03 -0.06 0.00 0.00 0.00 58 6 0.00 -0.02 -0.04 0.00 0.00 0.02 0.00 0.00 0.00 59 8 0.01 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 60 8 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 61 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 62 1 0.00 -0.02 0.01 -0.01 0.02 0.00 0.00 0.01 0.00 63 1 0.03 -0.04 0.02 -0.02 0.04 -0.02 0.00 0.00 0.00 64 1 0.00 0.00 0.01 0.01 -0.02 0.02 0.01 0.00 0.00 65 6 0.00 0.00 0.01 0.25 0.05 -0.05 0.00 0.00 0.00 66 6 -0.01 -0.02 0.01 0.06 0.21 -0.05 0.00 0.00 0.00 67 6 -0.01 0.01 0.00 -0.02 -0.16 -0.04 0.00 0.00 0.00 68 6 0.04 -0.02 0.01 0.06 0.07 0.03 0.00 0.00 0.00 69 6 -0.01 -0.02 0.01 -0.12 0.04 -0.09 0.00 0.00 0.00 70 1 -0.01 0.08 0.05 0.31 -0.07 -0.09 0.00 0.00 0.00 71 1 -0.05 0.01 0.00 -0.01 -0.30 -0.11 0.00 0.00 0.00 72 1 0.05 -0.02 0.01 0.23 0.20 0.07 0.00 0.00 0.00 73 1 -0.04 0.02 0.00 -0.13 0.05 -0.13 0.00 0.00 0.00 74 1 -0.01 -0.02 0.02 -0.12 0.30 -0.34 0.00 0.00 0.00 75 8 0.01 0.01 0.00 -0.16 -0.14 0.01 0.00 0.00 0.00 76 8 0.00 0.01 -0.01 -0.01 -0.05 0.08 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 -0.04 0.11 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.02 0.05 0.06 0.00 0.00 0.00 79 1 0.00 -0.01 0.00 0.01 -0.02 0.03 0.00 0.00 0.00 80 8 -0.02 0.02 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 81 1 -0.01 0.01 -0.01 0.04 -0.02 -0.02 0.00 0.00 0.00 82 6 0.00 0.00 -0.02 -0.02 0.02 0.03 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 84 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 86 1 0.00 0.01 0.01 -0.03 0.00 -0.03 0.00 0.00 0.00 87 1 0.00 0.00 0.00 -0.02 0.04 0.03 0.00 0.00 0.00 88 1 0.00 0.00 0.01 -0.01 -0.07 -0.07 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 0.02 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 92 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.05 -0.05 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 157 158 159 A A A Frequencies -- 1179.4716 1183.0457 1185.7941 Red. masses -- 1.2749 1.2757 1.9505 Frc consts -- 1.0450 1.0520 1.6159 IR Inten -- 1.6369 1.0241 69.2489 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 0.14 0.02 -0.08 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.06 0.13 -0.02 7 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.02 0.06 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 -0.01 -0.11 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 -0.03 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.02 0.10 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.10 -0.04 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.06 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.09 -0.06 -0.05 20 1 0.04 -0.02 -0.02 0.00 0.00 0.00 0.50 -0.47 -0.02 21 1 0.04 -0.01 -0.01 0.00 0.00 0.00 0.07 0.32 0.05 22 1 -0.03 0.07 0.00 0.00 0.00 0.00 -0.10 0.41 0.19 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 -0.02 28 1 0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.03 29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 0.03 30 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.03 0.02 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -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 0.03 -0.03 0.04 37 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 38 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.05 0.01 -0.04 39 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 40 8 -0.05 0.00 0.04 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.01 0.00 49 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.01 63 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 64 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.02 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 71 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 -0.04 0.05 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 6 0.00 0.00 0.00 0.01 0.08 -0.11 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.09 0.40 0.53 0.00 0.00 0.00 87 1 0.00 0.00 0.00 -0.11 -0.60 -0.28 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.01 -0.18 0.22 0.00 0.00 0.00 89 6 0.10 -0.01 -0.09 0.00 0.00 0.00 -0.01 0.00 0.00 90 1 -0.34 0.50 -0.23 0.00 0.00 0.00 0.02 -0.03 0.01 91 1 -0.23 0.03 0.16 0.00 0.00 0.00 0.02 -0.02 0.00 92 1 0.11 -0.50 0.46 0.00 0.00 0.00 -0.01 0.02 -0.02 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 160 161 162 A A A Frequencies -- 1192.2879 1194.8225 1200.7010 Red. masses -- 1.3820 2.9009 2.0428 Frc consts -- 1.1575 2.4400 1.7352 IR Inten -- 7.1459 36.0893 42.2932 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 0.07 0.03 0.10 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.01 -0.10 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.02 0.07 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.05 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.03 6 1 0.00 0.00 0.00 -0.02 0.01 0.01 0.22 0.00 -0.13 7 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.02 0.05 0.27 8 1 -0.01 0.00 0.00 0.03 0.00 0.01 -0.38 -0.06 -0.13 9 1 0.01 0.00 -0.01 0.01 0.00 0.01 0.14 -0.06 -0.26 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.05 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.08 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.12 -0.04 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.13 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 -0.03 -0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 19 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.05 0.08 20 1 0.00 0.00 0.00 0.04 -0.05 0.01 -0.30 0.38 -0.08 21 1 0.00 0.00 0.00 -0.01 0.05 0.01 0.12 -0.38 -0.08 22 1 0.00 0.00 0.00 0.01 0.02 0.03 -0.08 -0.09 -0.20 23 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 24 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 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 0.01 0.01 -0.02 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 28 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.06 0.06 29 1 0.00 0.00 0.00 -0.01 -0.03 0.02 -0.02 -0.03 0.02 30 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.07 0.03 0.01 31 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.03 -0.01 32 1 -0.02 -0.01 0.01 0.04 0.02 -0.01 -0.02 -0.01 -0.01 33 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.02 0.00 0.02 0.03 -0.03 0.03 37 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 38 1 0.01 0.00 0.00 -0.02 0.00 0.01 0.03 0.01 -0.02 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.03 0.01 -0.03 0.10 -0.03 0.09 0.01 0.00 0.01 43 6 0.04 0.03 0.04 -0.14 -0.09 -0.12 -0.01 -0.01 -0.01 44 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 45 6 0.00 -0.01 -0.01 0.02 0.02 0.03 0.00 0.00 0.00 46 6 0.01 0.02 0.01 -0.03 -0.06 -0.05 0.00 -0.01 0.00 47 1 -0.03 0.02 -0.02 0.14 -0.06 0.05 0.01 0.00 0.01 48 1 0.04 0.02 0.02 -0.14 -0.07 -0.08 0.00 0.00 -0.01 49 1 -0.05 -0.02 -0.02 0.19 0.05 0.09 0.01 0.00 0.00 50 1 0.01 -0.02 -0.01 -0.05 0.08 0.07 -0.01 0.00 0.01 51 1 0.07 0.01 0.06 -0.26 -0.06 -0.20 -0.01 0.00 -0.01 52 8 0.02 -0.02 0.01 -0.08 0.08 -0.02 -0.01 0.01 0.00 53 8 -0.04 0.00 -0.04 0.15 0.01 0.12 0.01 0.00 0.01 54 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 55 1 -0.01 -0.04 0.02 0.03 0.14 -0.06 0.00 0.00 0.00 56 8 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 57 1 0.00 -0.01 -0.01 0.01 0.03 0.05 0.00 0.01 0.00 58 6 0.00 0.01 0.02 0.01 0.00 -0.02 0.00 0.00 0.00 59 8 0.01 0.05 0.01 0.02 0.02 0.03 0.00 0.00 0.00 60 8 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 61 6 -0.03 -0.10 -0.06 -0.04 -0.05 -0.04 0.00 0.00 0.00 62 1 -0.29 0.49 -0.23 -0.19 0.31 -0.16 0.00 0.00 0.00 63 1 0.08 0.26 0.10 0.11 0.09 0.11 0.00 0.00 0.00 64 1 0.42 -0.30 0.45 0.26 -0.17 0.27 0.00 0.00 0.00 65 6 -0.02 0.00 0.01 0.06 0.02 -0.02 0.00 0.00 0.00 66 6 -0.01 -0.02 0.00 0.01 0.04 -0.01 0.00 0.00 0.00 67 6 0.00 0.01 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 68 6 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 69 6 0.02 -0.02 0.02 -0.04 0.03 -0.07 0.00 0.00 0.00 70 1 -0.04 0.04 0.03 0.10 -0.08 -0.07 0.00 0.00 0.00 71 1 -0.03 0.01 0.00 0.14 0.02 0.01 0.01 0.00 0.00 72 1 -0.02 -0.04 -0.01 0.15 0.08 0.01 0.01 0.00 0.00 73 1 0.02 0.00 0.07 -0.08 0.03 -0.18 0.00 0.00 -0.01 74 1 0.02 -0.03 0.04 -0.08 0.13 -0.13 0.00 0.00 -0.01 75 8 0.01 0.01 0.00 -0.03 -0.03 0.01 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 77 1 0.00 0.01 -0.04 -0.02 -0.04 0.19 0.00 0.00 0.01 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 -0.01 0.00 0.02 0.06 0.02 0.00 0.00 0.00 80 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 81 1 0.01 0.00 0.00 0.05 -0.08 -0.02 0.00 0.00 0.00 82 6 0.00 0.00 -0.01 -0.01 0.01 0.03 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 86 1 0.00 -0.01 -0.01 -0.02 0.05 0.03 0.00 0.00 0.00 87 1 0.01 0.01 0.00 -0.03 -0.02 0.01 0.00 0.00 0.00 88 1 0.00 0.02 0.01 -0.01 -0.08 -0.04 0.00 -0.01 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 90 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 0.04 92 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 164 165 A A A Frequencies -- 1205.7613 1212.4006 1215.6971 Red. masses -- 3.9577 1.5176 1.2838 Frc consts -- 3.3901 1.3143 1.1179 IR Inten -- 63.5957 2.9756 34.5205 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.01 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 0.07 -0.07 -0.01 -0.02 0.01 0.00 -0.01 0.01 0.00 7 1 0.01 0.01 0.03 0.00 -0.01 -0.02 0.00 0.00 -0.01 8 1 -0.07 -0.01 -0.02 0.03 0.01 0.01 0.01 0.00 0.00 9 1 -0.08 0.02 0.00 0.00 0.00 0.03 0.01 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 0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.07 -0.02 -0.02 -0.03 0.01 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 0.02 0.02 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 23 6 -0.12 -0.04 -0.03 0.03 0.00 0.00 0.01 0.00 0.00 24 6 0.30 0.02 -0.10 -0.02 0.00 0.01 -0.03 0.00 0.01 25 6 0.04 -0.11 0.07 0.00 0.01 0.00 0.00 0.01 0.00 26 6 -0.04 0.00 0.11 0.00 0.00 -0.01 0.00 0.00 -0.01 27 6 0.03 0.02 -0.07 -0.01 -0.01 0.01 0.00 0.00 0.01 28 1 0.08 -0.03 -0.05 0.05 -0.14 0.19 -0.01 -0.01 0.01 29 1 -0.03 -0.08 0.03 0.00 -0.01 0.01 0.01 0.00 0.01 30 1 -0.32 -0.13 0.07 0.04 0.01 0.01 0.03 0.01 0.00 31 1 0.01 -0.01 0.03 -0.01 -0.02 0.01 0.00 0.00 0.00 32 1 0.52 0.16 -0.13 -0.05 -0.02 0.00 -0.05 -0.02 0.01 33 8 0.04 0.03 0.08 -0.01 -0.01 -0.02 0.00 0.00 -0.01 34 8 -0.23 -0.04 0.02 0.02 0.00 0.00 0.02 0.01 0.00 35 8 -0.04 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.11 0.15 -0.13 0.02 -0.02 0.02 0.02 -0.02 0.03 37 8 0.05 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.05 -0.01 0.02 0.01 0.00 0.00 0.01 0.00 0.00 39 6 -0.01 0.01 -0.03 -0.06 0.03 -0.06 0.00 0.00 0.00 40 8 0.01 -0.03 0.01 -0.02 -0.08 -0.02 0.00 0.00 0.00 41 8 0.00 0.01 0.01 0.02 0.03 0.02 0.00 0.00 0.00 42 6 0.00 0.03 -0.02 0.00 0.00 0.00 0.03 0.00 -0.01 43 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.01 44 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 45 6 0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 46 6 0.02 0.02 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 47 1 -0.01 -0.01 -0.10 0.00 0.00 0.01 0.02 -0.01 -0.03 48 1 -0.07 -0.06 0.02 0.01 0.00 0.00 -0.03 0.00 -0.06 49 1 -0.03 0.06 0.02 0.00 0.00 0.00 0.06 -0.01 0.01 50 1 0.06 0.06 -0.04 0.00 -0.01 0.00 -0.03 0.03 0.05 51 1 0.01 -0.01 -0.03 0.00 0.00 0.00 -0.04 0.00 -0.02 52 8 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 53 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 54 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.01 0.05 -0.02 0.00 0.00 0.00 0.01 0.03 -0.01 56 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 58 6 -0.03 -0.01 0.03 0.00 0.00 -0.01 -0.03 -0.01 0.04 59 8 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.03 0.01 0.01 60 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 61 6 0.04 -0.01 -0.02 -0.01 0.00 0.01 0.08 0.00 -0.06 62 1 0.00 -0.04 0.14 0.00 0.01 -0.03 0.01 -0.13 0.36 63 1 -0.15 0.15 -0.15 0.03 -0.03 0.03 -0.33 0.33 -0.33 64 1 -0.03 -0.09 0.11 0.01 0.02 -0.02 -0.09 -0.21 0.26 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.01 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.01 71 1 0.02 -0.01 0.00 0.00 0.00 0.00 -0.28 0.00 0.03 72 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.09 0.14 0.05 73 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.07 0.02 74 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.15 -0.21 0.11 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 77 1 0.00 0.00 0.02 0.00 0.00 0.00 0.05 0.08 -0.32 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 79 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.03 0.03 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 81 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.11 0.11 0.05 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.05 0.01 87 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.04 88 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.08 -0.07 89 6 0.01 0.04 0.02 0.07 0.10 0.07 0.00 0.00 0.00 90 1 -0.03 0.00 -0.11 -0.17 0.04 -0.40 0.00 0.00 -0.01 91 1 0.08 -0.16 0.11 0.25 -0.54 0.39 0.01 -0.01 0.01 92 1 -0.10 0.02 -0.08 -0.33 0.02 -0.26 -0.01 0.00 -0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 166 167 168 A A A Frequencies -- 1216.9840 1218.9909 1229.7650 Red. masses -- 1.2539 1.4650 1.1738 Frc consts -- 1.0942 1.2826 1.0459 IR Inten -- 39.6149 10.6811 47.2054 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 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 -0.01 0.00 0.00 0.00 0.00 -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 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 26 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 27 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 28 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.04 30 1 0.02 0.01 0.00 0.00 0.00 0.00 0.04 0.01 0.01 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 32 1 -0.05 -0.02 0.01 -0.01 0.00 0.00 0.06 0.03 -0.03 33 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 36 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.06 -0.04 0.07 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 0.00 0.00 0.00 0.00 0.00 0.03 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 0.01 0.00 -0.02 0.00 0.00 -0.01 0.03 -0.03 0.00 43 6 0.01 0.01 0.01 0.02 0.01 0.01 0.02 -0.03 -0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.03 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 46 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.04 -0.01 47 1 0.00 0.00 -0.02 -0.01 0.01 0.00 0.03 -0.01 0.04 48 1 -0.02 0.01 -0.05 0.02 0.01 0.01 0.39 0.10 0.47 49 1 0.04 -0.02 -0.01 -0.01 0.00 0.00 -0.25 0.28 0.27 50 1 -0.02 0.01 0.04 0.00 0.00 0.00 0.04 0.03 -0.11 51 1 -0.01 0.01 0.00 0.02 0.01 0.02 0.09 -0.06 -0.03 52 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.01 53 8 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.00 -0.01 0.02 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 55 1 0.00 0.01 -0.01 -0.01 -0.02 0.01 -0.09 -0.39 0.16 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.02 57 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.24 0.25 58 6 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 59 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 60 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.06 0.00 -0.04 0.01 0.00 0.00 0.01 0.00 -0.01 62 1 0.02 -0.10 0.25 0.01 -0.01 0.03 0.00 -0.02 0.04 63 1 -0.25 0.22 -0.24 -0.03 0.02 -0.02 -0.03 0.03 -0.03 64 1 -0.07 -0.13 0.16 -0.01 -0.01 0.01 -0.01 -0.02 0.03 65 6 -0.01 0.00 0.01 -0.03 -0.02 -0.01 0.01 0.00 0.00 66 6 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 67 6 0.00 0.05 0.02 0.01 0.03 0.01 0.01 0.00 0.00 68 6 -0.03 -0.03 0.01 -0.02 -0.01 0.01 0.01 0.00 0.01 69 6 0.00 0.03 0.03 0.01 0.00 0.01 0.00 -0.01 -0.01 70 1 -0.02 -0.07 -0.02 -0.06 -0.15 -0.06 0.00 0.06 0.02 71 1 0.37 0.01 -0.03 0.15 -0.03 -0.03 0.01 -0.03 -0.02 72 1 0.14 -0.17 -0.05 -0.01 -0.09 -0.02 -0.04 -0.03 0.00 73 1 0.06 -0.11 -0.04 0.02 -0.02 0.00 -0.04 0.05 0.00 74 1 -0.20 0.28 -0.14 -0.09 0.12 -0.06 -0.02 0.02 -0.02 75 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 76 8 0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 77 1 -0.06 -0.11 0.43 -0.03 -0.05 0.19 -0.01 -0.01 0.03 78 8 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 79 1 -0.01 -0.04 -0.03 -0.02 -0.06 -0.04 -0.01 -0.04 -0.02 80 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.15 -0.12 -0.06 0.04 -0.03 -0.02 -0.02 0.01 0.00 82 6 0.00 -0.01 0.00 -0.02 0.03 0.05 0.01 0.00 -0.01 83 8 0.03 0.00 0.00 -0.09 0.00 -0.01 0.00 0.00 0.00 84 8 -0.01 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 85 6 -0.04 0.01 0.00 0.14 -0.02 -0.01 0.00 0.00 0.00 86 1 0.07 -0.09 -0.03 -0.25 0.33 0.11 0.00 0.00 0.00 87 1 0.07 -0.06 -0.08 -0.26 0.20 0.27 0.00 0.01 0.00 88 1 0.03 0.15 0.12 -0.09 -0.52 -0.42 0.00 0.02 0.01 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 92 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 169 170 171 A A A Frequencies -- 1243.0386 1247.2159 1247.8385 Red. masses -- 1.2433 1.3158 1.2761 Frc consts -- 1.1319 1.2059 1.1707 IR Inten -- 25.3096 13.1694 65.0832 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.03 0.00 0.00 0.00 -0.02 -0.01 -0.03 2 6 0.01 0.03 0.01 0.00 0.00 0.00 -0.02 -0.05 0.00 3 6 0.02 -0.02 -0.03 0.00 0.00 0.00 -0.02 0.02 0.03 4 6 -0.01 0.03 0.02 0.00 0.00 0.00 0.01 -0.04 -0.01 5 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 6 1 -0.31 0.20 0.08 0.00 0.00 0.00 0.33 -0.24 -0.07 7 1 -0.17 -0.13 -0.12 0.00 0.00 0.00 0.20 0.16 0.11 8 1 -0.03 0.01 -0.03 0.00 0.00 0.00 0.05 -0.01 0.03 9 1 0.08 0.06 0.09 0.00 0.00 0.00 -0.15 -0.07 -0.08 10 8 0.00 -0.02 -0.02 0.00 0.00 0.00 0.01 0.03 0.03 11 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.03 12 8 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 13 1 -0.16 -0.31 0.09 0.00 0.00 0.00 0.18 0.35 -0.11 14 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 15 1 -0.15 -0.15 0.00 0.00 0.00 0.00 0.17 0.17 0.00 16 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 17 8 0.00 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.02 0.02 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 19 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 20 1 -0.03 0.06 -0.02 0.00 0.00 0.00 0.03 -0.06 0.02 21 1 0.04 -0.09 -0.02 0.00 0.00 0.00 -0.04 0.09 0.03 22 1 -0.03 -0.01 -0.04 0.00 0.00 0.00 0.03 0.01 0.04 23 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.02 0.01 -0.01 24 6 0.04 -0.02 -0.01 0.00 0.00 0.00 0.02 -0.02 0.00 25 6 -0.05 -0.01 0.01 0.00 0.00 0.00 -0.05 0.01 0.01 26 6 -0.01 -0.03 -0.02 0.00 0.00 0.00 -0.01 -0.03 -0.02 27 6 0.00 0.02 0.03 0.00 0.00 0.00 -0.01 0.03 0.03 28 1 0.01 -0.04 0.04 0.00 0.00 0.00 0.01 -0.02 0.03 29 1 0.17 -0.07 0.16 0.00 0.00 0.00 0.16 -0.05 0.15 30 1 0.36 0.01 0.23 0.01 0.00 0.00 0.31 0.02 0.17 31 1 -0.07 0.08 0.10 0.00 0.00 0.00 -0.08 0.07 0.13 32 1 0.13 0.04 -0.08 0.01 0.00 0.00 0.10 0.03 -0.08 33 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 34 8 -0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 35 8 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.01 -0.03 36 1 0.23 -0.19 0.27 0.00 0.00 0.01 0.22 -0.19 0.26 37 8 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 38 1 0.23 0.08 -0.19 0.00 0.00 0.00 0.18 0.06 -0.14 39 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 40 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 46 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.01 0.00 -0.01 -0.02 0.01 0.01 -0.01 0.00 -0.01 48 1 -0.06 -0.02 -0.05 0.04 0.02 0.04 -0.04 -0.02 -0.04 49 1 0.00 -0.02 -0.02 -0.01 0.04 0.04 0.00 -0.01 -0.01 50 1 0.03 0.02 -0.01 0.00 0.01 0.01 0.03 0.02 -0.01 51 1 -0.01 0.01 0.01 0.01 0.00 -0.02 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.01 0.06 -0.02 -0.02 -0.07 0.03 0.01 0.05 -0.02 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 -0.01 -0.01 0.00 0.05 0.05 0.00 -0.01 -0.01 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 63 1 0.01 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.01 64 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 65 6 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.03 -0.02 0.01 0.00 0.00 0.00 67 6 0.00 0.00 0.00 -0.05 -0.07 -0.06 0.00 0.00 0.00 68 6 0.00 0.00 0.00 -0.03 -0.02 -0.01 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.09 0.02 0.00 0.00 0.00 70 1 0.00 0.00 0.00 -0.11 -0.30 -0.10 0.00 0.00 0.00 71 1 0.00 0.00 0.00 -0.02 0.35 0.16 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.48 0.07 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.01 0.12 -0.25 -0.25 0.00 0.00 0.01 74 1 0.00 0.00 0.00 0.08 -0.02 0.12 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 76 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.02 0.04 -0.14 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.11 0.43 0.22 0.00 0.00 0.00 80 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.14 -0.09 -0.06 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 87 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 89 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 91 1 -0.01 0.02 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 92 1 0.02 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 172 173 174 A A A Frequencies -- 1251.9300 1264.8772 1279.0335 Red. masses -- 1.2328 2.0213 1.2494 Frc consts -- 1.1384 1.9054 1.2043 IR Inten -- 3.5897 202.4068 49.5366 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.04 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 3 6 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.09 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 5 6 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.11 -0.32 0.14 0.05 -0.03 -0.02 0.01 0.00 -0.01 7 1 -0.32 -0.26 -0.21 -0.05 -0.05 -0.01 -0.01 -0.01 0.00 8 1 0.02 0.05 -0.03 -0.02 0.00 -0.01 -0.01 0.00 0.00 9 1 -0.20 -0.05 -0.13 -0.02 -0.01 0.02 0.01 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 0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 12 8 -0.03 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.22 0.43 -0.13 0.01 0.02 -0.01 0.00 -0.01 0.00 14 8 0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.37 -0.40 -0.03 -0.06 -0.07 0.00 -0.01 -0.01 0.00 16 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 21 1 0.02 -0.05 -0.02 -0.01 0.03 0.01 0.00 0.01 0.00 22 1 -0.02 0.00 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 23 6 0.00 0.00 0.01 0.05 0.07 -0.05 0.00 0.00 -0.01 24 6 0.00 0.00 0.00 0.00 0.02 0.01 0.01 -0.01 0.00 25 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.01 0.00 26 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 27 6 0.00 0.00 -0.01 -0.02 -0.03 -0.02 0.00 -0.01 0.01 28 1 0.01 0.04 -0.04 0.12 -0.45 0.63 0.00 -0.02 0.02 29 1 -0.02 -0.01 0.00 -0.01 0.04 -0.06 -0.02 -0.03 0.03 30 1 0.01 0.00 0.00 -0.09 -0.11 0.12 -0.01 0.04 -0.06 31 1 -0.02 0.01 0.03 -0.03 -0.15 0.24 0.02 0.00 -0.06 32 1 -0.01 -0.01 0.00 -0.07 -0.02 0.01 0.06 0.02 0.02 33 8 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 35 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 36 1 0.01 -0.01 0.01 -0.09 0.08 -0.11 0.04 -0.02 0.04 37 8 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 38 1 0.01 0.00 -0.01 0.05 0.02 -0.04 -0.07 -0.02 0.05 39 6 0.01 0.00 0.01 -0.14 0.03 -0.12 -0.01 0.00 -0.01 40 8 -0.01 0.00 -0.01 0.11 0.01 0.11 0.01 0.00 0.01 41 8 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.06 43 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 45 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 46 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.07 -0.05 47 1 0.00 0.00 0.00 0.02 -0.01 0.00 -0.28 0.28 0.25 48 1 0.00 0.00 0.00 0.02 0.00 0.02 -0.03 0.07 -0.21 49 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.07 0.20 0.28 50 1 0.00 0.00 0.00 -0.01 -0.04 -0.01 -0.17 0.40 0.50 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.03 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 55 1 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.02 0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 57 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.21 0.22 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.03 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 62 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 -0.05 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.05 65 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 70 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.04 -0.02 71 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.01 72 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.01 73 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 0.01 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.02 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 83 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 -0.05 0.01 -0.06 0.00 0.00 0.00 90 1 -0.01 0.00 -0.02 0.14 -0.05 0.21 0.01 0.00 0.01 91 1 0.01 -0.01 0.01 -0.05 0.06 -0.08 0.00 0.00 0.00 92 1 -0.01 0.00 -0.01 0.15 -0.02 0.17 0.01 0.00 0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175 176 177 A A A Frequencies -- 1283.8085 1285.4614 1292.9044 Red. masses -- 1.5487 1.4098 1.7638 Frc consts -- 1.5039 1.3725 1.7372 IR Inten -- 53.4476 141.1582 128.9032 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.01 0.04 2 6 0.00 0.00 0.00 0.02 0.00 0.00 0.03 -0.02 0.04 3 6 0.00 0.00 0.00 0.03 0.00 -0.03 0.05 0.00 -0.07 4 6 0.00 0.00 0.00 -0.01 -0.03 0.03 -0.02 -0.05 0.06 5 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.01 -0.05 6 1 0.00 0.00 0.00 -0.15 -0.03 0.14 -0.30 -0.07 0.27 7 1 0.00 0.00 0.00 0.13 0.12 -0.02 0.22 0.19 -0.04 8 1 0.00 0.00 0.00 0.15 0.01 0.04 0.32 0.02 0.10 9 1 0.00 0.00 0.00 -0.12 0.01 -0.01 -0.25 -0.01 -0.04 10 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.03 11 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.03 0.00 12 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 13 1 0.00 0.00 0.00 0.04 0.08 -0.02 0.09 0.17 -0.05 14 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 15 1 0.00 0.00 0.00 0.14 0.14 0.00 0.22 0.23 0.01 16 6 0.00 0.00 0.00 0.01 0.02 0.04 0.02 0.05 0.10 17 8 0.00 0.00 0.00 0.01 -0.03 -0.03 0.01 -0.06 -0.08 18 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 0.02 0.02 -0.02 0.04 0.04 20 1 0.00 0.00 0.00 -0.01 0.04 -0.01 -0.02 0.08 -0.02 21 1 0.00 0.00 0.00 0.05 -0.10 -0.03 0.11 -0.22 -0.07 22 1 0.00 0.00 0.00 -0.02 -0.02 -0.04 -0.05 -0.05 -0.09 23 6 0.00 0.00 0.00 0.04 0.01 0.03 -0.02 0.00 -0.01 24 6 0.00 0.00 0.00 -0.01 0.04 -0.01 0.01 -0.02 0.01 25 6 0.00 0.00 0.00 0.03 -0.06 0.00 -0.01 0.04 0.00 26 6 0.00 0.00 0.00 0.02 0.00 0.03 -0.01 0.00 -0.01 27 6 0.00 0.00 0.00 -0.03 0.05 -0.06 0.02 -0.04 0.02 28 1 0.00 0.00 0.01 -0.01 0.03 0.01 0.06 -0.03 0.03 29 1 -0.01 0.01 -0.01 0.01 0.13 -0.15 -0.06 -0.11 0.10 30 1 0.00 -0.01 0.02 0.02 -0.24 0.39 -0.06 0.12 -0.24 31 1 0.00 0.00 0.02 -0.09 -0.06 0.38 0.04 0.01 -0.15 32 1 -0.01 0.00 0.01 -0.09 -0.01 0.10 0.04 -0.01 -0.08 33 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 35 8 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 -0.01 36 1 -0.01 0.01 -0.02 -0.20 0.17 -0.23 0.12 -0.10 0.14 37 8 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.01 0.00 0.01 38 1 0.01 0.00 -0.01 0.32 0.11 -0.26 -0.21 -0.07 0.17 39 6 0.00 0.00 0.00 0.03 -0.01 0.04 -0.03 0.01 -0.04 40 8 0.00 0.00 0.00 -0.03 0.00 -0.03 0.02 0.00 0.03 41 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 42 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 43 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 44 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 46 6 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.01 0.00 47 1 -0.05 0.04 0.03 -0.05 0.05 0.06 0.02 -0.02 -0.02 48 1 -0.03 -0.01 -0.03 0.04 0.03 -0.01 -0.02 -0.01 0.00 49 1 0.02 0.01 0.02 0.05 0.03 0.05 -0.03 -0.01 -0.01 50 1 -0.03 0.05 0.08 -0.08 0.03 0.13 0.04 0.00 -0.06 51 1 -0.02 0.01 -0.02 0.00 -0.01 -0.02 0.00 0.01 0.01 52 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 -0.01 0.00 -0.02 -0.07 0.03 0.01 0.04 -0.02 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 58 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 63 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 64 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.03 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 68 6 -0.09 -0.05 0.02 0.01 0.00 0.00 0.00 0.00 0.00 69 6 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 -0.02 0.53 0.22 0.01 -0.02 -0.01 0.00 0.01 0.00 71 1 0.32 0.21 0.05 -0.02 -0.02 0.00 0.01 0.01 0.00 72 1 0.12 0.20 0.11 -0.02 -0.01 -0.01 0.01 0.00 0.00 73 1 -0.15 0.43 0.25 0.00 -0.02 -0.02 0.00 0.01 0.02 74 1 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 75 8 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.06 0.25 0.12 -0.01 -0.02 -0.01 0.00 0.01 0.00 80 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.07 -0.06 -0.02 -0.01 0.00 0.00 0.01 -0.01 0.00 82 6 0.06 -0.06 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 83 8 -0.06 0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.06 0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.05 0.08 0.05 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 90 1 0.00 0.00 0.00 -0.03 0.01 -0.04 0.03 -0.02 0.04 91 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 92 1 0.00 0.00 0.00 -0.03 0.00 -0.04 0.03 0.00 0.03 93 19 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 -- 1305.2058 1308.3682 1312.6237 Red. masses -- 1.6303 1.5379 1.5331 Frc consts -- 1.6363 1.5511 1.5564 IR Inten -- 184.3679 51.7950 127.6304 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.01 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 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 7 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 -0.01 8 1 0.01 0.00 0.00 0.03 0.00 0.01 -0.05 -0.01 -0.02 9 1 -0.01 0.00 0.00 -0.01 -0.02 -0.02 0.00 0.02 0.03 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 0.02 -0.01 -0.01 -0.02 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.02 0.00 0.03 24 6 0.01 0.00 0.00 0.03 0.01 -0.02 -0.01 -0.03 0.04 25 6 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.04 0.05 0.01 26 6 0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 -0.04 0.01 27 6 0.00 0.00 0.01 0.00 -0.03 0.08 0.01 0.04 -0.11 28 1 0.01 0.00 -0.01 0.03 0.01 -0.04 -0.04 -0.01 0.06 29 1 -0.01 -0.01 0.00 -0.10 -0.08 -0.01 0.18 0.09 0.08 30 1 0.03 0.02 0.00 0.21 0.10 0.03 -0.25 -0.06 -0.14 31 1 0.00 0.03 -0.04 -0.03 0.20 -0.33 0.06 -0.28 0.47 32 1 -0.01 -0.01 0.02 -0.08 -0.05 0.15 0.05 0.02 -0.21 33 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 34 8 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 36 1 0.00 0.00 0.00 -0.07 0.05 -0.08 0.18 -0.14 0.20 37 8 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 38 1 0.00 0.00 0.00 0.08 0.03 -0.06 -0.21 -0.08 0.17 39 6 0.00 0.00 0.00 -0.01 0.01 -0.02 0.01 0.00 0.02 40 8 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 43 6 0.02 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 44 6 0.00 -0.01 0.01 0.02 -0.03 0.01 0.01 -0.01 0.01 45 6 -0.01 0.03 0.00 -0.03 0.12 0.04 -0.02 0.06 0.01 46 6 0.01 -0.01 0.00 0.03 -0.05 -0.03 0.01 -0.03 -0.01 47 1 -0.03 0.03 0.03 -0.08 0.08 0.08 -0.07 0.05 0.03 48 1 0.06 0.03 0.02 0.26 0.12 0.09 0.09 0.04 0.03 49 1 0.08 -0.02 -0.03 0.28 -0.11 -0.16 0.12 -0.06 -0.09 50 1 -0.02 -0.02 0.03 -0.09 0.01 0.18 0.01 0.06 0.05 51 1 -0.06 0.01 -0.07 0.00 -0.03 -0.09 -0.04 -0.01 -0.08 52 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.01 -0.01 -0.01 0.02 -0.03 -0.01 0.01 -0.01 55 1 -0.03 -0.13 0.05 -0.09 -0.37 0.15 -0.04 -0.17 0.07 56 8 0.00 -0.01 0.00 -0.01 -0.02 0.02 -0.01 -0.01 0.01 57 1 0.00 -0.06 -0.05 0.00 -0.30 -0.27 0.00 -0.14 -0.13 58 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 63 1 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 64 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 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 6 -0.04 -0.01 0.02 0.00 0.00 0.01 -0.01 0.00 0.01 67 6 0.03 0.02 -0.03 0.01 0.00 0.01 0.02 0.01 0.01 68 6 0.00 -0.13 0.02 0.02 0.01 -0.01 0.03 -0.03 -0.01 69 6 0.05 0.01 -0.02 -0.02 0.02 0.02 -0.02 0.05 0.03 70 1 -0.02 -0.12 -0.06 0.02 0.07 0.03 0.02 0.08 0.04 71 1 0.01 0.14 0.03 -0.09 -0.04 0.00 -0.14 -0.02 0.00 72 1 -0.07 0.52 0.28 -0.01 -0.06 -0.04 -0.03 0.08 0.03 73 1 -0.17 0.34 -0.10 0.04 -0.14 -0.13 0.04 -0.16 -0.19 74 1 -0.12 0.06 -0.10 -0.01 0.03 0.02 -0.04 0.07 0.02 75 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 76 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 77 1 -0.03 -0.06 0.23 0.00 0.00 0.00 -0.01 -0.02 0.07 78 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.02 0.11 0.06 -0.01 -0.06 -0.03 -0.02 -0.05 -0.03 80 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 81 1 -0.34 0.30 0.13 -0.01 0.01 0.00 -0.12 0.11 0.04 82 6 -0.07 0.09 0.08 0.03 -0.04 -0.04 0.04 -0.04 -0.04 83 8 0.05 -0.04 -0.03 -0.02 0.02 0.02 -0.03 0.02 0.02 84 8 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 85 6 0.00 0.03 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 86 1 0.05 -0.06 -0.06 -0.02 0.03 0.03 -0.02 0.03 0.03 87 1 0.04 -0.08 -0.05 -0.02 0.04 0.02 -0.02 0.04 0.02 88 1 -0.03 -0.04 -0.03 0.01 0.02 0.01 0.01 0.02 0.02 89 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 90 1 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 0.01 -0.02 91 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 92 1 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 0.00 -0.02 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 181 182 183 A A A Frequencies -- 1314.5673 1321.8573 1323.6804 Red. masses -- 1.7505 1.2832 2.1765 Frc consts -- 1.7823 1.3210 2.2468 IR Inten -- 41.0797 4.9589 159.0420 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 -0.03 -0.11 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.07 0.04 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.46 0.16 -0.47 7 1 0.01 0.01 0.00 0.00 0.00 -0.03 0.00 -0.03 -0.23 8 1 0.02 0.00 0.01 -0.02 0.00 -0.01 -0.04 0.00 0.01 9 1 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.43 0.02 0.17 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 11 8 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 -0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 13 1 0.01 0.01 0.00 0.01 0.02 -0.01 0.03 0.05 -0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.04 -0.05 -0.01 16 6 0.00 0.00 0.00 0.00 0.01 0.02 0.04 0.08 0.19 17 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.08 -0.10 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.06 0.04 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.03 -0.01 21 1 0.00 0.00 0.00 0.01 -0.03 -0.01 0.14 -0.29 -0.10 22 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.04 -0.11 -0.10 23 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 24 6 0.00 0.01 -0.01 0.00 0.05 -0.01 0.00 0.00 0.00 25 6 0.02 -0.02 0.00 -0.05 -0.11 0.03 0.00 0.00 0.00 26 6 0.01 0.02 0.00 -0.02 -0.03 -0.05 0.00 0.00 0.00 27 6 -0.01 -0.02 0.04 0.01 -0.01 0.00 -0.01 0.00 0.01 28 1 0.01 0.00 -0.01 -0.04 -0.01 0.02 -0.03 -0.02 0.02 29 1 -0.07 -0.03 -0.04 0.59 0.47 -0.15 -0.03 -0.03 0.01 30 1 0.07 0.01 0.06 0.29 0.29 -0.31 -0.03 -0.06 0.07 31 1 -0.02 0.10 -0.18 0.04 -0.06 0.01 0.03 -0.02 -0.04 32 1 0.00 0.01 0.07 0.10 0.10 0.15 0.01 0.00 0.01 33 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 34 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 36 1 -0.08 0.06 -0.09 -0.12 0.12 -0.13 0.00 0.00 0.00 37 8 -0.01 0.00 0.00 0.00 0.01 0.03 0.00 0.00 -0.01 38 1 0.09 0.03 -0.07 -0.10 -0.05 0.08 0.04 0.01 -0.04 39 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 43 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.02 -0.08 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 46 6 -0.01 0.04 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 47 1 0.05 -0.05 -0.05 -0.01 0.03 0.05 0.02 -0.03 -0.04 48 1 -0.19 -0.09 -0.09 -0.01 -0.01 0.00 0.02 0.02 -0.01 49 1 -0.17 0.07 0.10 0.00 0.00 0.00 0.02 0.00 0.00 50 1 0.02 -0.07 -0.09 -0.01 -0.02 -0.01 0.01 0.00 -0.01 51 1 -0.13 0.03 -0.07 -0.01 0.00 0.00 -0.01 0.01 0.00 52 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.05 0.18 -0.08 0.00 0.01 0.00 0.00 -0.01 0.00 56 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.20 0.18 0.00 0.01 0.01 0.00 0.01 0.01 58 6 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.01 -0.03 63 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 -0.01 64 1 0.03 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 65 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.04 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.06 -0.08 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 69 6 -0.03 0.10 0.05 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.03 0.14 0.08 0.00 0.00 0.00 0.00 0.00 0.00 71 1 -0.25 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.06 0.24 0.11 0.00 0.00 0.00 0.00 0.01 0.00 73 1 0.09 -0.29 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.09 0.13 0.03 0.00 0.00 0.00 0.00 0.00 0.00 75 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.03 -0.04 0.16 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.03 -0.08 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.27 0.25 0.10 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.06 -0.08 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 83 8 -0.05 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.04 0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.04 0.07 0.04 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.03 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.01 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 91 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 92 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 184 185 186 A A A Frequencies -- 1330.3280 1337.2667 1339.8433 Red. masses -- 1.3898 1.3931 1.4066 Frc consts -- 1.4492 1.4678 1.4877 IR Inten -- 21.7476 17.0879 9.7610 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 0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 9 1 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 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 0.00 -0.01 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 0.01 24 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 28 1 0.02 0.01 -0.01 -0.02 -0.01 0.02 0.05 0.03 -0.04 29 1 -0.03 -0.03 0.01 0.02 0.02 -0.01 -0.03 -0.02 0.02 30 1 -0.02 -0.02 0.02 0.01 0.01 -0.01 0.00 -0.01 0.01 31 1 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.03 32 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -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 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.02 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.02 -0.02 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 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.03 -0.06 -0.07 0.00 0.03 0.04 -0.01 -0.06 -0.08 43 6 0.00 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 44 6 0.01 0.01 -0.06 0.01 0.01 -0.02 -0.01 -0.01 0.05 45 6 0.09 0.02 0.02 0.02 0.01 0.02 -0.05 -0.02 -0.03 46 6 -0.04 0.01 0.04 0.00 -0.02 -0.05 0.01 0.04 0.09 47 1 -0.08 0.30 0.51 -0.10 -0.09 -0.25 0.23 0.14 0.47 48 1 -0.33 -0.40 0.29 -0.04 -0.07 0.08 0.17 0.26 -0.24 49 1 -0.27 -0.11 -0.15 -0.09 0.00 -0.01 0.23 0.03 0.05 50 1 -0.08 -0.05 0.05 0.03 0.20 0.06 -0.05 -0.40 -0.11 51 1 0.20 -0.14 -0.09 0.13 -0.04 0.08 -0.24 0.10 -0.04 52 8 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 53 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 54 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 55 1 0.01 0.05 -0.02 0.01 0.02 -0.01 0.00 0.02 -0.01 56 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 57 1 -0.01 -0.14 -0.14 0.00 -0.03 -0.03 0.00 0.08 0.08 58 6 0.03 0.02 -0.02 0.00 -0.01 0.00 0.00 0.02 0.00 59 8 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 60 8 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 -0.01 66 6 0.00 0.00 0.00 -0.02 -0.03 0.04 0.00 -0.01 0.02 67 6 0.01 0.00 -0.01 0.08 -0.03 -0.10 0.03 -0.02 -0.05 68 6 0.00 0.00 0.00 0.01 0.05 0.03 0.00 0.04 0.01 69 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 -0.03 0.00 70 1 -0.02 -0.02 -0.01 -0.07 0.00 0.01 0.07 0.04 0.01 71 1 -0.03 0.03 0.01 -0.35 0.37 0.13 -0.16 0.17 0.06 72 1 -0.02 -0.01 0.00 -0.33 -0.22 -0.07 -0.16 -0.16 -0.06 73 1 0.00 -0.01 0.01 0.03 0.00 0.17 -0.02 0.03 0.02 74 1 -0.02 0.03 0.01 -0.18 0.39 0.12 -0.08 0.19 0.07 75 8 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 76 8 0.00 0.00 0.00 0.02 0.00 -0.02 0.01 0.00 -0.01 77 1 0.00 -0.01 0.02 -0.03 -0.06 0.22 -0.01 -0.02 0.09 78 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.01 79 1 0.01 0.02 0.01 0.06 0.22 0.11 0.03 0.10 0.05 80 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 81 1 -0.01 0.01 0.00 0.01 0.00 0.00 0.03 -0.03 -0.01 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 187 188 189 A A A Frequencies -- 1343.9839 1349.0424 1351.5635 Red. masses -- 1.4793 1.2086 1.3126 Frc consts -- 1.5743 1.2959 1.4128 IR Inten -- 65.8115 21.6583 12.1418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 0.07 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 -0.07 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 0.03 -0.10 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.12 0.10 -0.18 0.00 0.00 0.00 0.00 -0.01 0.01 7 1 0.03 0.02 0.28 0.00 0.00 0.02 0.00 0.00 0.01 8 1 0.60 0.07 0.23 0.02 0.00 0.01 0.00 0.00 0.00 9 1 -0.18 -0.12 -0.41 -0.01 0.00 0.00 0.00 0.00 0.00 10 8 0.02 0.01 -0.03 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 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.11 -0.20 0.07 -0.01 -0.01 0.00 0.00 0.00 0.00 14 8 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.17 -0.19 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 16 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 27 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.11 -0.08 0.10 0.00 0.00 0.00 -0.02 -0.01 0.01 29 1 0.03 0.03 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 30 1 -0.02 -0.01 -0.01 0.02 0.02 -0.01 0.01 0.01 0.00 31 1 0.10 -0.13 -0.05 -0.01 0.00 0.03 0.00 0.00 0.00 32 1 0.06 0.03 -0.01 -0.03 -0.02 0.02 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 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 -0.01 0.01 0.00 0.00 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 0.03 0.01 -0.02 -0.02 -0.01 0.02 0.00 0.00 0.00 39 6 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 40 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 -0.01 -0.06 0.02 0.00 -0.02 0.01 0.01 43 6 0.00 0.00 0.00 -0.03 0.01 0.02 0.01 0.00 0.03 44 6 0.00 0.00 0.00 0.02 -0.01 0.01 0.02 0.00 0.00 45 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 46 6 0.00 0.00 0.01 0.02 -0.02 -0.01 0.00 -0.01 -0.01 47 1 -0.01 0.02 0.03 0.70 -0.19 0.15 0.19 -0.09 -0.03 48 1 0.01 0.02 -0.01 -0.03 -0.01 -0.10 -0.11 -0.10 -0.01 49 1 0.02 -0.01 -0.01 0.02 0.02 0.03 -0.09 0.00 -0.01 50 1 0.02 0.00 -0.02 -0.06 0.06 0.14 -0.02 0.06 0.05 51 1 -0.02 0.01 0.00 0.47 -0.26 -0.15 0.04 -0.07 -0.17 52 8 0.00 0.00 0.00 -0.01 0.05 -0.02 0.00 0.01 -0.01 53 8 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 55 1 0.00 0.00 0.00 -0.01 -0.05 0.02 -0.02 -0.09 0.04 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 58 6 0.00 0.00 -0.01 -0.03 -0.01 0.03 -0.02 -0.01 0.02 59 8 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 -0.01 60 8 0.00 0.00 0.00 0.02 -0.01 0.01 0.01 0.00 0.00 61 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 62 1 0.00 0.00 0.01 0.00 0.03 -0.05 0.00 0.01 -0.02 63 1 0.00 0.00 0.00 -0.03 0.02 -0.01 -0.01 0.01 0.00 64 1 0.00 0.00 0.01 0.00 0.03 -0.05 0.00 0.01 -0.02 65 6 0.00 0.00 0.00 0.03 0.00 0.01 -0.12 0.01 -0.02 66 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.01 67 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 68 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 69 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.06 -0.02 0.00 70 1 0.01 0.00 0.00 -0.20 -0.05 0.01 0.84 0.13 -0.06 71 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.01 72 1 0.00 -0.01 0.00 -0.02 0.07 0.03 0.03 -0.07 -0.03 73 1 0.00 0.00 0.00 0.05 -0.04 0.13 -0.06 0.06 -0.28 74 1 0.00 0.01 0.00 -0.01 -0.02 -0.02 0.02 0.10 0.11 75 8 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.03 0.03 76 8 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 0.01 -0.01 -0.01 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.02 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 -0.02 0.01 0.01 0.02 -0.01 -0.01 82 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 87 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 88 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 -0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 91 1 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 92 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 190 191 192 A A A Frequencies -- 1356.0272 1363.8211 1368.5327 Red. masses -- 1.6212 1.3949 2.4767 Frc consts -- 1.7564 1.5287 2.7330 IR Inten -- 44.4078 23.8523 280.1271 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.01 -0.01 -0.06 0.00 0.00 0.02 2 6 0.02 0.01 -0.01 -0.02 -0.01 -0.02 0.02 0.00 0.01 3 6 -0.03 -0.01 0.03 0.00 0.03 -0.02 -0.01 -0.03 0.02 4 6 0.01 0.01 -0.03 0.03 -0.02 -0.10 -0.02 0.01 0.03 5 6 0.00 0.00 0.00 0.00 0.01 0.04 0.00 0.00 -0.01 6 1 0.06 0.06 -0.10 -0.04 -0.45 0.35 0.00 0.25 -0.19 7 1 -0.01 -0.01 0.08 -0.29 -0.34 0.53 0.15 0.18 -0.21 8 1 0.11 0.01 0.05 0.01 0.00 0.05 -0.01 0.00 -0.02 9 1 -0.13 0.03 -0.01 0.08 0.04 0.14 -0.18 0.01 -0.04 10 8 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 11 8 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 12 8 0.01 0.00 0.00 0.02 0.02 0.01 -0.01 -0.01 -0.01 13 1 -0.04 -0.09 0.03 -0.07 -0.15 0.03 0.01 0.03 0.00 14 8 0.00 0.00 0.00 -0.02 0.02 0.00 0.01 -0.01 0.00 15 1 -0.04 -0.05 0.00 0.07 0.14 0.04 -0.06 -0.09 -0.02 16 6 0.00 0.01 0.01 0.01 0.02 0.05 -0.01 -0.01 -0.02 17 8 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.00 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 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 20 1 0.00 0.00 0.00 0.03 -0.01 0.01 -0.01 0.00 0.00 21 1 0.01 -0.02 -0.01 0.03 -0.07 -0.03 -0.01 0.02 0.01 22 1 0.00 -0.01 0.00 0.00 -0.04 -0.02 0.01 0.01 0.01 23 6 -0.03 -0.06 0.12 0.00 0.00 0.00 0.00 0.01 0.00 24 6 0.01 0.03 0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 25 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 26 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.00 27 6 0.02 0.06 -0.03 0.01 -0.01 0.00 0.02 0.00 -0.02 28 1 0.62 0.33 -0.43 -0.06 -0.01 0.02 -0.05 -0.03 0.05 29 1 0.03 -0.02 0.03 -0.01 -0.02 0.00 -0.02 -0.06 0.04 30 1 0.09 0.05 -0.01 0.04 0.03 -0.01 0.10 0.09 -0.06 31 1 -0.14 0.18 0.19 -0.08 0.08 0.06 -0.08 0.06 0.13 32 1 -0.19 -0.09 0.05 -0.03 -0.01 0.01 -0.11 -0.06 0.06 33 8 -0.01 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 38 1 -0.03 -0.01 0.02 -0.02 -0.01 0.02 -0.08 -0.03 0.07 39 6 -0.05 0.03 -0.11 0.00 0.00 0.01 0.01 0.00 0.01 40 8 0.03 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.01 0.01 0.03 -0.01 -0.01 0.09 -0.03 -0.04 43 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.03 -0.03 0.01 44 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.02 45 6 0.00 -0.01 0.00 0.01 0.00 0.01 0.03 0.01 0.02 46 6 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 47 1 -0.04 -0.03 -0.08 -0.03 0.01 -0.02 0.00 -0.02 -0.08 48 1 -0.03 -0.03 0.02 -0.02 -0.04 0.05 -0.11 -0.16 0.16 49 1 -0.03 0.02 0.02 -0.01 -0.02 -0.02 -0.10 -0.07 -0.08 50 1 -0.06 -0.03 0.05 -0.02 -0.04 -0.01 -0.08 -0.13 0.00 51 1 0.01 0.00 0.01 -0.08 0.03 0.01 -0.35 0.12 -0.03 52 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 0.02 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 58 6 0.00 0.00 -0.01 -0.03 0.00 0.06 -0.13 -0.02 0.22 59 8 0.00 0.00 0.01 0.01 0.01 -0.04 0.03 0.04 -0.15 60 8 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.01 0.00 61 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 -0.04 0.07 62 1 0.00 0.00 0.01 0.00 0.05 -0.08 0.00 0.17 -0.27 63 1 0.01 -0.01 0.00 -0.03 0.02 -0.01 -0.12 0.08 -0.03 64 1 0.00 -0.01 0.01 0.00 0.04 -0.07 -0.02 0.15 -0.27 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 70 1 0.03 0.00 0.00 -0.03 0.00 0.00 -0.17 -0.01 0.01 71 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 72 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.05 -0.03 73 1 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.09 0.08 -0.10 74 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.04 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 -0.01 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.07 -0.05 0.07 0.00 0.00 0.00 -0.01 0.01 -0.01 91 1 0.03 -0.09 0.03 0.00 0.01 0.00 0.00 0.01 -0.01 92 1 0.04 -0.02 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 193 194 195 A A A Frequencies -- 1371.5031 1373.4615 1380.2128 Red. masses -- 1.3723 1.3660 1.3072 Frc consts -- 1.5209 1.5183 1.4671 IR Inten -- 16.9552 14.4200 6.5061 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.01 0.02 2 6 0.00 0.00 0.00 -0.04 0.01 -0.01 -0.03 0.01 -0.01 3 6 0.00 0.00 0.00 0.03 0.03 -0.02 0.01 0.02 -0.01 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 -0.01 0.00 -0.01 0.00 0.00 -0.01 6 1 0.00 0.00 0.00 0.01 -0.15 0.12 0.01 -0.08 0.06 7 1 0.02 0.02 -0.02 0.02 0.02 0.00 0.02 0.02 -0.01 8 1 0.01 0.00 0.00 0.07 0.01 0.02 0.05 0.00 0.01 9 1 0.03 -0.01 -0.01 0.36 -0.07 -0.07 0.23 -0.04 -0.04 10 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.01 11 8 0.00 0.00 0.00 0.01 0.01 0.02 0.00 0.00 0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.02 0.04 -0.01 0.01 0.02 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 0.00 -0.01 -0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 21 1 0.00 0.01 0.00 -0.01 0.02 0.01 -0.01 0.01 0.01 22 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 23 6 0.00 -0.01 0.01 -0.02 -0.03 0.02 -0.01 0.01 -0.02 24 6 -0.01 -0.01 0.02 -0.03 -0.02 0.04 0.05 0.04 -0.09 25 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.05 0.05 0.01 26 6 0.01 0.00 0.00 0.06 0.00 0.01 -0.01 -0.03 0.01 27 6 -0.01 0.00 0.01 -0.05 0.03 0.03 -0.01 0.02 -0.01 28 1 0.04 0.03 -0.04 0.23 0.10 -0.16 0.16 -0.07 0.09 29 1 0.01 0.04 -0.03 0.15 0.15 -0.04 0.07 -0.12 0.20 30 1 -0.02 -0.02 0.02 -0.20 -0.18 0.07 -0.05 -0.02 -0.04 31 1 0.04 -0.03 -0.05 0.33 -0.32 -0.31 0.19 -0.25 0.00 32 1 0.08 0.05 -0.07 0.22 0.13 -0.04 -0.26 -0.15 0.66 33 8 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.03 -0.01 34 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 35 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 36 1 -0.01 0.00 -0.01 0.04 -0.03 0.04 0.09 -0.07 0.10 37 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 0.00 38 1 0.03 0.01 -0.03 0.18 0.07 -0.15 -0.02 -0.01 0.02 39 6 -0.01 0.00 -0.01 -0.02 0.01 -0.04 0.02 -0.01 0.03 40 8 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 0.00 -0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.06 -0.03 -0.02 0.01 0.00 -0.01 0.00 0.00 0.01 43 6 -0.03 0.01 -0.05 0.01 -0.01 0.01 0.00 0.00 -0.01 44 6 -0.04 0.01 -0.05 0.01 -0.01 0.02 0.00 0.01 -0.02 45 6 -0.03 0.02 0.01 0.01 0.01 0.00 0.00 -0.01 0.01 46 6 -0.02 0.00 0.02 -0.01 -0.02 0.00 0.02 0.02 -0.01 47 1 -0.17 0.08 0.03 0.08 0.00 0.04 -0.04 -0.04 -0.10 48 1 0.18 0.11 0.12 -0.03 -0.01 -0.03 -0.02 -0.04 0.08 49 1 0.31 0.00 0.04 -0.06 -0.05 -0.07 0.03 0.03 0.06 50 1 0.12 -0.01 -0.16 0.12 0.14 -0.07 -0.20 -0.23 0.12 51 1 0.43 -0.09 0.29 -0.14 0.03 -0.09 0.04 0.00 0.08 52 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 55 1 0.07 0.27 -0.11 -0.02 -0.07 0.03 0.01 0.04 -0.02 56 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 -0.03 -0.02 0.00 -0.01 -0.02 0.00 0.01 0.01 58 6 -0.03 0.00 0.06 -0.03 -0.01 0.05 0.00 0.00 -0.01 59 8 0.01 0.01 -0.04 0.01 0.01 -0.03 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 61 6 0.00 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 62 1 0.00 0.04 -0.07 0.00 0.03 -0.06 0.00 0.00 0.01 63 1 -0.03 0.03 0.00 -0.03 0.03 -0.01 0.01 -0.01 0.00 64 1 0.01 0.04 -0.07 0.00 0.03 -0.06 -0.01 0.00 0.00 65 6 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 -0.04 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 69 6 -0.01 0.03 -0.04 0.00 -0.01 0.01 0.00 0.00 -0.01 70 1 0.32 -0.05 -0.05 -0.09 0.02 0.01 0.04 -0.03 -0.02 71 1 0.06 0.02 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 72 1 -0.02 0.17 0.09 0.00 -0.04 -0.02 0.00 0.02 0.01 73 1 0.20 -0.16 0.30 -0.06 0.05 -0.08 0.03 -0.02 0.05 74 1 0.03 0.07 0.12 -0.01 -0.02 -0.03 0.01 0.02 0.04 75 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.07 0.04 0.03 0.02 -0.02 -0.01 -0.02 0.01 0.01 82 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.00 90 1 0.01 0.00 0.01 0.03 -0.02 0.03 -0.02 0.02 -0.02 91 1 0.00 -0.01 0.00 0.01 -0.04 0.01 -0.01 0.03 -0.01 92 1 0.00 0.00 0.01 0.02 -0.01 0.03 -0.01 0.01 -0.03 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 196 197 198 A A A Frequencies -- 1385.8281 1388.6723 1390.5964 Red. masses -- 1.5869 1.4331 1.3827 Frc consts -- 1.7956 1.6283 1.5754 IR Inten -- 72.6572 4.9183 30.6555 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.02 0.10 -0.01 0.01 0.03 2 6 0.00 0.00 0.00 -0.08 0.01 -0.04 -0.02 0.00 -0.02 3 6 0.00 0.00 0.00 0.03 0.03 0.00 0.01 0.01 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 -0.01 0.00 -0.01 6 1 0.00 0.00 0.00 0.11 -0.16 0.07 0.04 -0.04 0.01 7 1 0.00 0.00 0.00 0.15 0.18 0.01 0.05 0.06 0.01 8 1 0.00 0.00 0.00 0.30 0.03 0.09 0.10 0.01 0.03 9 1 0.00 0.00 0.00 0.54 0.05 0.30 0.15 0.04 0.14 10 8 0.00 0.00 0.00 0.01 -0.03 -0.04 0.00 -0.01 -0.01 11 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 12 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.04 0.09 -0.02 0.01 0.03 -0.01 14 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.10 -0.13 -0.01 -0.04 -0.05 -0.01 16 6 0.00 0.00 0.00 0.00 -0.01 -0.03 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 0.00 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 -0.04 0.02 0.00 -0.01 0.01 0.00 21 1 0.00 0.00 0.00 -0.02 0.04 0.02 -0.01 0.01 0.01 22 1 0.00 0.00 0.00 0.00 0.04 0.01 0.00 0.01 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 24 6 0.00 0.00 0.01 0.02 0.00 0.02 -0.01 0.00 -0.01 25 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.01 0.00 0.00 26 6 0.00 0.00 0.00 -0.04 0.01 -0.02 -0.01 0.01 -0.01 27 6 0.00 0.00 0.00 0.03 -0.01 -0.01 0.02 -0.01 -0.01 28 1 -0.01 0.01 -0.01 -0.12 0.01 -0.02 -0.03 0.01 0.01 29 1 0.00 0.01 -0.01 -0.03 0.02 -0.06 -0.04 -0.02 0.00 30 1 0.00 0.00 0.00 0.12 0.05 0.04 0.03 0.02 0.01 31 1 0.00 0.00 -0.01 -0.14 0.16 0.12 -0.11 0.11 0.09 32 1 0.00 0.00 -0.07 -0.14 -0.07 -0.33 0.06 0.03 0.13 33 8 0.00 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.03 0.02 -0.03 -0.01 0.01 -0.01 37 8 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 38 1 0.00 0.00 0.00 -0.11 -0.05 0.08 -0.05 -0.02 0.04 39 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.02 -0.01 0.01 -0.07 0.02 -0.03 43 6 0.00 0.00 0.02 -0.01 0.00 0.02 0.05 -0.02 -0.08 44 6 0.01 0.00 0.01 0.02 0.01 -0.01 -0.06 0.00 0.00 45 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.07 0.03 0.02 46 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 -0.04 -0.02 47 1 -0.02 -0.01 -0.02 -0.11 0.00 -0.07 0.36 -0.02 0.18 48 1 -0.04 -0.02 -0.05 -0.06 -0.05 -0.01 0.16 0.12 0.14 49 1 -0.03 -0.01 -0.01 0.06 0.02 0.05 -0.24 0.00 -0.06 50 1 -0.01 -0.03 0.00 -0.10 -0.16 0.03 0.06 0.33 0.13 51 1 -0.07 0.01 -0.09 0.09 -0.07 -0.07 -0.33 0.27 0.36 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 54 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 55 1 -0.02 -0.09 0.03 -0.01 -0.04 0.02 0.04 0.16 -0.07 56 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 57 1 0.00 0.02 0.02 0.01 0.03 0.04 -0.01 -0.14 -0.13 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 59 8 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 0.01 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 63 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 64 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 65 6 0.02 0.13 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 66 6 0.03 -0.07 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 67 6 -0.03 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.02 -0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 69 6 0.01 -0.04 -0.03 0.00 0.00 0.00 0.00 0.01 -0.01 70 1 -0.06 -0.46 -0.19 -0.02 0.01 0.01 0.07 -0.01 -0.01 71 1 0.27 0.08 0.03 -0.01 0.00 0.00 0.05 0.01 0.00 72 1 -0.11 0.09 0.07 0.00 -0.01 -0.01 0.03 0.03 0.03 73 1 -0.11 0.19 0.02 -0.01 0.01 -0.02 0.06 -0.05 0.08 74 1 0.06 0.38 0.51 -0.01 -0.02 -0.03 0.02 0.05 0.10 75 8 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 76 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.02 0.04 -0.20 0.00 0.00 0.01 0.00 0.00 -0.01 78 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.03 -0.12 -0.07 0.00 0.01 0.00 0.00 -0.02 -0.01 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 81 1 -0.07 0.04 0.03 0.01 -0.01 0.00 -0.04 0.06 0.01 82 6 0.04 -0.08 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 83 8 -0.02 0.02 0.01 0.00 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 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.02 0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.02 0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.03 0.07 0.07 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 199 200 201 A A A Frequencies -- 1396.0815 1405.9256 1409.2496 Red. masses -- 1.1954 1.7053 1.4387 Frc consts -- 1.3727 1.9859 1.6834 IR Inten -- 29.0369 29.1337 62.7572 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.01 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 0.00 -0.01 0.00 0.00 0.00 0.01 -0.02 0.01 7 1 0.05 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.07 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 0.07 0.19 0.00 0.00 -0.01 0.05 0.00 0.01 10 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.04 -0.06 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 16 6 0.00 0.00 -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 0.00 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 0.02 0.01 0.02 0.00 0.00 0.00 -0.09 0.06 -0.05 24 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.04 25 6 0.01 0.02 0.01 0.00 0.00 0.00 0.02 -0.01 -0.01 26 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.03 -0.01 0.01 27 6 0.02 -0.02 -0.02 0.00 0.00 0.00 0.02 0.00 0.01 28 1 0.02 0.00 0.04 0.01 0.00 0.00 0.78 -0.22 0.28 29 1 -0.07 -0.06 0.04 0.00 -0.01 0.01 -0.04 -0.01 -0.04 30 1 -0.05 0.00 -0.02 0.01 0.00 0.00 0.12 0.11 -0.06 31 1 -0.19 0.19 0.14 0.01 -0.01 0.00 0.01 0.02 -0.01 32 1 0.33 0.18 0.55 0.00 0.00 -0.01 -0.06 -0.02 -0.21 33 8 0.01 -0.03 -0.02 0.00 0.00 0.00 -0.01 -0.02 -0.03 34 8 0.00 0.00 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 36 1 0.01 -0.01 0.01 0.00 0.00 0.00 -0.04 0.04 -0.05 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.05 -0.02 0.04 0.00 0.00 0.00 -0.01 0.00 0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.03 0.09 40 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 42 6 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 43 6 -0.02 0.01 0.03 0.00 0.00 0.01 0.00 0.01 0.00 44 6 0.01 -0.02 0.02 0.01 -0.01 0.03 -0.01 -0.02 0.03 45 6 -0.03 0.00 -0.01 0.01 0.00 0.00 0.02 0.01 -0.01 46 6 -0.04 -0.02 0.03 0.00 0.01 0.00 -0.02 -0.01 0.01 47 1 -0.10 0.06 0.04 -0.06 0.01 -0.02 -0.03 0.03 0.02 48 1 0.00 0.04 -0.14 -0.04 0.00 -0.09 0.04 0.07 -0.11 49 1 0.03 -0.09 -0.10 -0.11 -0.03 -0.05 -0.11 0.00 -0.03 50 1 0.32 0.22 -0.28 -0.01 -0.03 -0.02 0.09 0.11 -0.07 51 1 0.11 -0.11 -0.20 -0.01 -0.03 -0.11 0.02 -0.02 -0.06 52 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 55 1 -0.01 -0.05 0.02 -0.03 -0.12 0.05 0.00 -0.01 0.01 56 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.01 0.07 0.04 0.00 0.02 0.01 0.00 -0.02 -0.02 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.01 0.00 0.05 -0.13 -0.08 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.04 -0.04 -0.07 0.00 0.00 0.00 67 6 0.00 0.00 0.00 -0.03 0.00 0.02 -0.01 0.00 -0.01 68 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 69 6 0.01 -0.01 0.01 -0.04 0.05 0.02 0.00 0.00 0.00 70 1 -0.04 -0.01 0.00 -0.07 0.42 0.18 0.02 -0.02 -0.01 71 1 -0.01 0.00 0.00 0.23 0.08 0.05 0.03 0.00 -0.01 72 1 -0.01 -0.01 -0.01 -0.06 0.00 0.01 -0.03 0.00 0.00 73 1 -0.04 0.04 -0.05 0.13 -0.20 0.10 0.02 -0.01 0.03 74 1 -0.01 0.00 -0.01 0.14 0.33 0.57 -0.01 -0.02 -0.04 75 8 0.00 0.00 0.00 -0.04 0.00 0.03 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.01 0.02 -0.11 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 79 1 0.00 0.00 0.00 -0.03 -0.12 -0.07 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 0.02 -0.03 -0.01 -0.04 0.02 0.01 -0.01 0.01 0.00 82 6 0.00 0.00 0.00 -0.06 0.09 0.05 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.03 -0.02 -0.01 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.04 -0.08 -0.09 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.04 -0.10 -0.05 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.05 -0.10 -0.09 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 90 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.06 -0.08 91 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 0.13 -0.06 92 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.05 -0.11 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 202 203 204 A A A Frequencies -- 1411.2773 1416.0766 1418.9517 Red. masses -- 1.3975 1.4135 1.4878 Frc consts -- 1.6400 1.6700 1.7650 IR Inten -- 6.3978 16.9953 30.0478 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 -0.01 0.01 0.03 2 6 0.00 0.00 0.00 -0.02 0.02 0.03 -0.01 0.01 0.01 3 6 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.04 0.00 0.04 0.05 0.00 0.05 5 6 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.01 -0.02 6 1 0.00 0.00 0.00 0.03 -0.03 -0.02 0.05 0.04 -0.08 7 1 0.00 0.00 0.00 -0.13 -0.18 -0.10 -0.19 -0.25 -0.05 8 1 0.00 0.00 0.00 0.01 0.00 -0.02 0.06 0.01 0.00 9 1 0.00 -0.01 -0.02 0.16 -0.14 -0.28 0.07 -0.04 -0.08 10 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 11 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.03 -0.01 14 8 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.01 -0.01 15 1 0.00 0.00 0.00 0.13 0.17 0.03 0.16 0.21 0.03 16 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.03 0.02 -0.01 21 1 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 0.03 0.01 22 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 23 6 0.01 -0.01 0.01 0.02 -0.02 0.01 0.00 0.00 0.00 24 6 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.02 -0.01 0.00 25 6 0.00 0.00 0.00 0.06 0.01 -0.01 0.04 0.00 0.00 26 6 0.00 0.00 0.00 -0.10 -0.03 -0.02 -0.04 -0.01 -0.01 27 6 0.00 0.00 0.00 -0.01 0.04 -0.01 0.01 0.01 0.00 28 1 -0.13 0.04 -0.05 -0.15 0.07 -0.10 0.07 0.00 0.01 29 1 0.01 -0.01 0.02 -0.18 -0.20 0.03 -0.11 -0.06 -0.03 30 1 0.00 -0.01 0.01 0.40 0.14 0.12 0.15 0.05 0.06 31 1 0.02 -0.03 0.00 0.21 -0.30 0.11 0.04 -0.06 0.06 32 1 -0.03 -0.02 0.02 -0.07 -0.04 0.00 0.16 0.08 0.03 33 8 0.00 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 34 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 35 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.09 0.07 -0.10 -0.04 0.02 -0.04 37 8 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.00 0.00 38 1 0.00 0.00 0.00 -0.12 -0.05 0.10 -0.06 -0.02 0.05 39 6 -0.01 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.01 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 0.02 -0.01 0.00 0.02 -0.01 0.00 -0.04 0.01 -0.01 43 6 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.02 -0.02 0.02 44 6 0.01 -0.03 0.07 -0.03 -0.03 0.04 0.03 0.05 -0.07 45 6 0.04 0.00 -0.01 0.03 0.01 -0.01 -0.07 -0.01 0.01 46 6 -0.01 0.01 0.00 -0.03 0.00 0.01 0.01 -0.02 0.01 47 1 -0.08 0.01 -0.03 -0.07 0.04 0.02 0.13 -0.02 0.05 48 1 -0.01 0.08 -0.24 0.09 0.15 -0.17 -0.12 -0.23 0.30 49 1 -0.32 -0.06 -0.12 -0.19 -0.01 -0.06 0.40 -0.01 0.07 50 1 -0.04 -0.05 0.00 0.12 0.13 -0.11 0.08 0.07 -0.02 51 1 -0.05 0.01 -0.10 0.09 -0.05 -0.09 -0.13 0.05 0.08 52 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 53 8 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 54 8 0.00 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.01 55 1 -0.05 -0.18 0.08 0.01 0.04 -0.01 0.01 0.02 -0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 57 1 -0.01 0.01 0.00 -0.01 -0.03 -0.03 0.00 0.09 0.08 58 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 59 8 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 -0.02 0.01 63 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.01 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 0.02 65 6 -0.03 0.00 0.02 0.00 0.01 0.00 0.01 -0.01 -0.01 66 6 0.02 0.01 0.02 -0.01 0.00 0.00 0.04 -0.02 0.01 67 6 -0.08 0.00 -0.05 0.03 0.00 0.01 -0.06 0.00 -0.03 68 6 0.07 -0.01 0.05 -0.03 0.00 -0.01 0.06 0.01 0.02 69 6 -0.04 0.02 -0.04 0.01 0.00 0.00 -0.01 0.00 0.02 70 1 0.14 -0.09 -0.04 -0.01 -0.01 -0.01 -0.04 0.05 0.03 71 1 0.34 0.08 -0.04 -0.13 -0.03 0.01 0.26 0.08 -0.01 72 1 -0.33 -0.06 0.04 0.12 0.05 0.00 -0.28 -0.11 -0.01 73 1 0.21 -0.23 0.30 -0.03 0.06 -0.02 -0.02 -0.06 -0.13 74 1 -0.04 -0.16 -0.33 0.01 0.01 0.06 -0.04 0.01 -0.15 75 8 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 76 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 77 1 0.01 0.02 -0.06 -0.01 -0.01 0.04 0.02 0.03 -0.12 78 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 79 1 0.05 0.20 0.10 -0.01 -0.05 -0.02 0.03 0.09 0.04 80 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 81 1 -0.17 0.13 0.06 0.05 -0.05 -0.02 -0.07 0.07 0.03 82 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 87 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 88 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.02 -0.01 0.01 0.02 -0.01 0.02 -0.01 0.00 0.00 91 1 0.01 -0.02 0.01 0.01 -0.03 0.01 0.00 0.01 0.00 92 1 0.01 -0.01 0.02 0.01 -0.01 0.02 0.00 0.00 -0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 205 206 207 A A A Frequencies -- 1420.9402 1425.1316 1433.4238 Red. masses -- 1.4502 1.3660 1.3340 Frc consts -- 1.7252 1.6346 1.6149 IR Inten -- 44.7532 52.6349 2.9352 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.08 0.00 0.00 0.00 -0.01 0.00 0.02 2 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.02 -0.06 3 6 -0.01 0.04 -0.02 0.00 0.00 0.00 0.04 -0.04 0.03 4 6 -0.08 -0.01 -0.06 0.00 0.00 0.00 -0.01 0.01 -0.03 5 6 0.02 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.09 -0.19 0.21 0.00 -0.02 0.01 -0.03 0.19 -0.08 7 1 0.34 0.44 0.00 0.01 0.01 -0.01 -0.04 -0.03 0.20 8 1 -0.18 -0.02 -0.03 -0.01 0.00 0.00 0.06 0.00 0.03 9 1 0.03 -0.06 -0.14 0.02 -0.01 -0.03 -0.15 0.23 0.50 10 8 -0.01 0.01 0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.00 12 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 13 1 -0.06 -0.12 0.04 -0.01 -0.01 0.00 0.08 0.16 -0.05 14 8 0.04 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.27 -0.36 -0.05 0.00 -0.01 0.00 -0.01 -0.02 -0.01 16 6 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.05 -0.04 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 0.02 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 23 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 24 6 0.00 0.00 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 25 6 0.04 0.01 -0.01 0.03 0.00 0.00 0.04 0.01 0.00 26 6 -0.05 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.07 0.08 27 6 -0.01 0.03 0.00 0.00 0.01 0.00 -0.04 0.03 -0.02 28 1 -0.02 0.02 -0.03 0.06 0.00 0.01 -0.05 0.01 -0.02 29 1 -0.12 -0.11 0.00 -0.09 -0.02 -0.04 -0.24 -0.04 -0.09 30 1 0.24 0.10 0.04 0.09 0.03 0.03 0.20 0.29 -0.32 31 1 0.15 -0.20 0.04 0.03 -0.04 0.03 0.22 -0.31 -0.04 32 1 0.04 0.02 -0.01 0.18 0.10 0.02 0.02 0.01 0.00 33 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 36 1 -0.06 0.04 -0.06 -0.02 0.01 -0.02 0.01 -0.02 0.01 37 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 38 1 -0.04 -0.02 0.03 -0.02 -0.01 0.02 0.20 0.09 -0.16 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 43 6 0.00 -0.01 0.01 0.01 -0.02 -0.02 0.00 0.00 0.00 44 6 0.00 0.02 -0.03 0.08 0.03 0.03 0.00 0.00 0.00 45 6 -0.02 0.00 0.00 -0.05 -0.01 0.02 0.00 0.00 0.00 46 6 0.00 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 47 1 0.04 0.00 0.03 0.06 -0.02 0.01 0.00 0.00 0.00 48 1 -0.02 -0.06 0.09 -0.22 -0.21 0.06 0.01 0.01 0.00 49 1 0.14 0.00 0.03 0.04 -0.21 -0.16 -0.01 0.01 0.00 50 1 0.07 0.08 -0.04 -0.04 -0.08 0.03 -0.02 -0.01 0.01 51 1 -0.03 0.01 0.01 -0.15 0.11 0.18 0.01 0.00 0.00 52 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 54 8 0.00 0.00 0.01 -0.02 0.02 -0.02 0.00 0.00 0.00 55 1 0.01 0.04 -0.02 -0.10 -0.34 0.14 0.00 0.01 0.00 56 8 0.00 0.00 0.00 0.01 0.01 -0.03 0.00 0.00 0.00 57 1 0.00 0.02 0.02 -0.01 0.22 0.18 0.00 -0.01 -0.01 58 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 59 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 63 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 64 1 0.00 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 0.01 65 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 66 6 0.01 -0.01 0.00 -0.04 0.03 -0.01 0.00 0.00 0.00 67 6 -0.02 0.00 -0.01 0.05 -0.01 0.01 0.00 0.00 0.00 68 6 0.02 0.00 0.01 -0.05 -0.01 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.01 -0.02 0.01 -0.06 0.00 0.00 0.00 70 1 -0.03 0.02 0.01 0.11 -0.08 -0.04 0.00 0.00 0.00 71 1 0.09 0.03 0.00 -0.18 -0.07 0.00 0.00 0.00 0.00 72 1 -0.11 -0.04 -0.01 0.26 0.08 0.03 0.00 0.00 0.00 73 1 -0.03 -0.01 -0.09 0.18 -0.08 0.43 0.00 0.00 -0.01 74 1 -0.02 0.01 -0.06 0.07 -0.09 0.14 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 76 8 -0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 77 1 0.01 0.01 -0.05 -0.02 -0.04 0.16 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.01 0.03 0.01 -0.02 -0.03 -0.01 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.02 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 91 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 92 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 208 209 210 A A A Frequencies -- 1437.7333 1446.6517 1452.0568 Red. masses -- 1.2830 1.2804 1.3451 Frc consts -- 1.5626 1.5788 1.6710 IR Inten -- 40.6745 34.1143 23.1082 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.06 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.11 0.26 -0.05 7 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 -0.02 0.25 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 9 1 0.00 0.00 0.00 0.00 0.01 0.02 -0.11 0.11 0.20 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 13 1 0.00 0.00 0.00 0.01 0.01 0.00 0.10 0.21 -0.07 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 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 -0.01 -0.01 -0.01 24 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.04 0.02 0.00 25 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.02 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.08 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 28 1 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.01 0.01 -0.03 29 1 0.01 0.00 0.01 0.06 -0.05 0.06 0.30 -0.13 0.22 30 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.23 0.35 31 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.15 -0.13 -0.09 32 1 -0.03 -0.01 0.00 -0.15 -0.08 0.00 -0.24 -0.14 -0.08 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 34 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 36 1 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.09 0.09 -0.10 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 38 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.19 -0.08 0.15 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 0.01 0.00 0.00 0.00 -0.01 43 6 0.00 0.00 0.03 0.03 -0.01 0.06 -0.01 0.00 -0.02 44 6 -0.01 0.00 -0.02 0.02 0.02 -0.01 0.02 0.01 0.01 45 6 0.00 0.00 -0.02 0.01 -0.02 -0.08 -0.02 0.00 0.01 46 6 -0.01 0.00 0.00 -0.04 0.00 0.02 -0.02 -0.02 0.01 47 1 0.00 0.00 0.00 0.02 0.01 0.02 0.02 0.03 0.06 48 1 0.01 0.00 0.02 -0.13 -0.11 0.01 -0.04 -0.03 0.00 49 1 0.07 0.11 0.11 0.19 0.40 0.35 0.03 -0.10 -0.09 50 1 0.04 0.04 -0.03 0.20 0.17 -0.18 0.17 0.17 -0.11 51 1 -0.05 -0.02 -0.13 -0.23 0.02 -0.22 0.03 0.02 0.10 52 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 53 8 0.00 0.01 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 54 8 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 55 1 0.02 0.06 -0.03 -0.03 -0.09 0.04 -0.01 -0.05 0.02 56 8 0.00 0.00 0.01 -0.01 -0.01 0.04 0.01 0.00 -0.01 57 1 0.01 -0.09 -0.07 0.02 -0.29 -0.23 -0.01 0.12 0.10 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 63 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 64 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 65 6 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 66 6 -0.07 0.06 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 67 6 -0.02 0.02 -0.03 0.02 -0.02 0.01 0.00 0.00 0.00 68 6 0.02 0.02 0.04 -0.03 0.00 0.01 0.01 0.00 -0.01 69 6 -0.01 -0.01 0.00 -0.02 0.00 -0.04 0.00 0.00 0.01 70 1 -0.05 -0.03 -0.01 0.07 -0.03 -0.01 -0.01 0.00 0.00 71 1 0.06 -0.32 -0.22 -0.04 0.13 0.10 0.01 -0.02 -0.02 72 1 0.00 -0.21 -0.05 0.17 0.01 0.02 -0.06 0.02 0.00 73 1 -0.02 -0.01 -0.02 0.13 -0.07 0.31 -0.02 0.01 -0.06 74 1 0.28 -0.26 0.44 -0.05 0.01 -0.09 0.01 -0.01 0.02 75 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.04 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.03 -0.08 0.34 0.00 0.00 -0.03 0.00 0.00 0.01 78 8 0.01 -0.03 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 79 1 0.07 0.37 0.21 -0.03 -0.16 -0.09 0.01 0.03 0.02 80 8 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 81 1 -0.16 0.16 0.05 -0.04 0.04 0.01 0.03 -0.03 -0.01 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 211 212 213 A A A Frequencies -- 1455.0802 1457.3121 1461.5368 Red. masses -- 1.3732 1.3781 1.3319 Frc consts -- 1.7130 1.7244 1.6763 IR Inten -- 11.7236 38.5045 35.1233 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 0.03 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 -0.02 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 -0.06 0.13 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 7 1 -0.02 -0.01 0.12 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.05 0.04 0.07 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 0.01 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 0.05 0.10 -0.03 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 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.07 -0.05 0.01 -0.01 -0.01 0.00 -0.03 -0.02 0.00 25 6 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 26 6 -0.04 0.02 -0.06 0.00 0.00 0.00 -0.01 0.00 -0.01 27 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.11 0.01 0.00 0.01 0.00 0.00 0.03 0.00 0.00 29 1 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.03 0.02 30 1 0.08 -0.13 0.28 0.01 0.00 0.01 0.03 -0.01 0.03 31 1 0.08 -0.08 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 32 1 0.45 0.25 0.08 0.05 0.03 0.01 0.17 0.09 0.04 33 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 8 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 35 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.05 0.02 -0.04 0.00 0.00 0.00 -0.02 0.01 -0.02 37 8 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.17 -0.07 0.13 -0.01 0.00 0.01 -0.02 -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 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 43 6 0.01 0.01 0.04 0.01 0.00 0.00 -0.01 0.00 -0.06 44 6 -0.04 -0.02 -0.03 -0.01 0.00 0.00 0.05 0.03 0.06 45 6 0.03 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 -0.06 46 6 0.04 0.03 -0.02 0.00 0.00 0.00 0.00 0.03 0.01 47 1 -0.04 -0.05 -0.11 0.00 -0.01 -0.01 0.00 -0.02 -0.03 48 1 0.10 0.07 0.02 0.00 0.00 0.01 -0.17 -0.08 -0.09 49 1 -0.07 0.11 0.10 -0.01 0.03 0.02 -0.02 0.29 0.22 50 1 -0.31 -0.30 0.21 -0.04 -0.03 0.03 -0.05 -0.10 -0.01 51 1 -0.05 -0.04 -0.22 -0.02 0.01 -0.01 0.10 0.06 0.31 52 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 53 8 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 54 8 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 55 1 0.04 0.14 -0.05 0.00 0.01 0.00 -0.06 -0.21 0.08 56 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.03 57 1 0.01 -0.16 -0.13 0.00 -0.03 -0.03 0.01 -0.25 -0.19 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 0.01 0.01 0.00 0.01 -0.01 -0.01 0.03 -0.02 63 1 0.00 0.03 0.01 -0.01 0.00 -0.01 -0.03 0.01 -0.02 64 1 0.00 0.01 -0.02 -0.02 0.00 0.00 -0.02 0.00 -0.01 65 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 66 6 0.01 0.00 0.01 -0.08 0.08 -0.01 0.01 -0.02 -0.01 67 6 0.01 0.00 0.00 -0.01 -0.10 0.00 -0.01 0.05 -0.01 68 6 -0.01 0.00 0.02 0.05 0.00 -0.04 0.01 -0.02 -0.06 69 6 -0.01 0.00 -0.01 0.00 0.01 0.01 0.01 0.01 0.01 70 1 0.01 0.00 0.00 0.01 -0.05 -0.02 0.00 0.00 -0.01 71 1 -0.01 0.04 0.03 0.18 0.40 0.25 -0.09 -0.26 -0.17 72 1 0.13 -0.06 -0.01 -0.38 0.20 0.05 -0.29 0.24 0.05 73 1 0.03 -0.01 0.10 0.01 -0.04 -0.08 -0.02 0.00 -0.10 74 1 -0.02 0.02 -0.04 0.20 -0.37 0.18 -0.02 0.09 0.02 75 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.03 -0.01 -0.02 0.00 0.00 0.00 77 1 0.00 0.01 -0.03 -0.03 -0.08 0.28 0.01 0.01 -0.03 78 8 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 -0.02 0.02 79 1 -0.01 -0.05 -0.03 -0.06 -0.27 -0.15 0.04 0.22 0.12 80 8 0.00 0.00 -0.01 -0.02 0.00 0.03 -0.01 0.00 0.04 81 1 -0.08 0.08 0.03 0.23 -0.23 -0.08 0.26 -0.26 -0.08 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 93 19 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 -- 1468.8360 1472.3619 1482.5621 Red. masses -- 1.3587 1.2912 1.5786 Frc consts -- 1.7271 1.6492 2.0443 IR Inten -- 11.2001 15.0861 16.5820 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.04 2 6 0.00 0.00 0.00 -0.02 0.01 0.01 0.09 -0.06 -0.07 3 6 0.00 0.00 0.00 0.03 -0.03 0.00 -0.11 0.07 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.02 -0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 6 1 0.00 0.00 0.00 -0.08 0.12 0.00 0.23 -0.33 -0.01 7 1 0.00 0.00 0.00 -0.02 -0.01 0.10 0.06 0.03 -0.28 8 1 0.00 0.00 0.00 -0.03 0.00 -0.01 0.06 0.00 0.01 9 1 0.00 0.00 0.00 0.02 -0.03 -0.08 -0.32 0.21 0.45 10 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 12 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 0.01 0.00 13 1 0.00 0.00 0.00 0.05 0.10 -0.03 -0.15 -0.30 0.10 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.03 0.03 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 20 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.06 0.06 -0.03 21 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.07 0.03 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.06 0.00 23 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 24 6 -0.01 -0.01 0.00 0.02 0.04 -0.02 0.00 0.01 -0.01 25 6 0.00 0.00 -0.01 0.00 -0.03 0.10 0.00 -0.01 0.02 26 6 0.00 0.00 0.00 -0.03 0.02 -0.04 -0.02 0.02 -0.06 27 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 0.04 28 1 0.01 0.00 0.00 0.03 0.00 -0.01 0.03 0.00 -0.02 29 1 0.02 -0.03 0.03 -0.43 0.48 -0.48 -0.03 0.10 -0.08 30 1 0.01 0.00 0.00 0.03 -0.08 0.18 0.04 -0.14 0.25 31 1 0.00 0.00 0.01 0.03 -0.02 -0.01 0.18 -0.18 -0.11 32 1 0.07 0.04 0.02 -0.14 -0.05 0.08 -0.05 -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 -0.01 0.01 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.01 -0.01 -0.05 0.00 0.00 -0.01 36 1 -0.02 0.01 -0.02 0.23 -0.23 0.25 0.04 -0.04 0.04 37 8 0.00 0.00 0.00 0.02 0.00 0.00 0.02 -0.01 0.00 38 1 0.00 0.00 0.00 -0.10 -0.04 0.08 -0.12 -0.05 0.10 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 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.04 0.01 -0.09 0.00 0.00 -0.01 0.00 0.00 0.00 44 6 0.04 0.02 0.06 0.01 0.00 0.01 0.00 0.00 0.00 45 6 0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 46 6 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 47 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.13 -0.04 -0.11 -0.03 -0.01 -0.02 0.00 0.00 0.00 49 1 -0.03 0.13 0.10 0.00 0.03 0.02 0.00 0.01 0.00 50 1 -0.01 -0.05 -0.03 0.05 0.05 -0.05 0.01 0.02 -0.01 51 1 0.26 0.02 0.42 0.01 0.00 0.03 0.00 0.00 0.00 52 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.04 -0.15 0.05 -0.01 -0.03 0.01 0.00 0.00 0.00 56 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 -0.11 -0.09 0.01 -0.02 -0.01 0.00 0.00 0.00 58 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.01 -0.01 0.03 -0.01 0.00 0.01 0.00 63 1 0.02 0.03 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 64 1 0.02 0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 65 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.02 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 70 1 -0.07 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.14 0.23 0.14 0.01 0.01 0.00 0.00 0.00 0.00 72 1 0.24 -0.33 -0.08 0.00 -0.01 0.00 0.00 0.00 0.00 73 1 -0.12 0.07 -0.23 0.00 0.00 -0.01 0.00 0.00 0.00 74 1 0.03 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.03 -0.17 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.01 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.32 0.31 0.10 -0.01 0.01 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 92 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 93 19 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 -- 1492.0635 1494.8262 1508.1385 Red. masses -- 1.2617 1.2606 1.1942 Frc consts -- 1.6549 1.6596 1.6004 IR Inten -- 18.5769 13.7993 14.2390 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 -0.03 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 0.01 -0.01 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 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.04 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.04 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 0.03 -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 -0.02 -0.02 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.06 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.08 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.39 0.47 -0.34 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.58 0.23 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.29 0.01 23 6 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.07 -0.04 0.05 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 0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 31 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 39 6 0.04 -0.05 0.05 0.00 0.00 0.00 0.00 0.00 0.00 40 8 -0.04 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.03 0.02 0.00 0.00 0.00 66 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 -0.04 -0.01 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.01 -0.06 -0.05 0.00 0.00 0.00 83 8 0.00 0.00 0.00 -0.03 0.04 0.03 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 85 6 0.00 0.00 0.00 -0.01 0.08 0.06 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.20 -0.32 -0.36 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.18 -0.43 -0.22 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.25 -0.47 -0.39 0.00 0.00 0.00 89 6 -0.04 0.06 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.38 -0.19 0.37 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.08 -0.58 0.30 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.15 -0.19 0.40 0.00 0.00 0.00 0.00 0.00 0.00 93 19 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 -- 1510.7078 1513.5410 1514.1389 Red. masses -- 1.0726 1.0482 1.0511 Frc consts -- 1.4422 1.4148 1.4197 IR Inten -- 6.3281 8.1958 9.8637 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.06 0.13 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.68 0.18 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.29 -0.41 0.39 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 -0.01 0.01 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 0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 -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 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.01 -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 6 0.00 0.00 0.00 0.00 0.04 -0.05 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.37 -0.29 -0.11 0.00 0.00 0.00 87 1 0.00 0.00 0.00 -0.36 0.22 0.23 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.04 -0.46 0.57 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.03 90 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 -0.13 -0.40 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.59 -0.08 -0.42 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.33 0.01 0.38 93 19 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 -- 1516.6747 1520.4798 1525.0486 Red. masses -- 1.0455 1.0466 1.1445 Frc consts -- 1.4170 1.4256 1.5683 IR Inten -- 10.6084 9.7809 1.3678 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 -0.01 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 51 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 -0.03 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.04 60 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.06 0.01 62 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.31 0.56 0.15 63 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.33 0.01 64 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.48 0.11 -0.45 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 82 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 -0.05 -0.02 -0.01 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.43 -0.04 0.51 0.01 0.00 0.01 87 1 0.00 0.00 0.00 0.49 0.45 -0.12 0.01 0.01 0.00 88 1 0.00 0.00 0.00 -0.11 -0.18 -0.18 0.00 0.00 0.00 89 6 -0.02 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 90 1 -0.24 0.55 0.29 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.10 -0.28 0.08 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.43 0.50 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 226 227 228 A A A Frequencies -- 1536.3627 1537.0310 1538.7909 Red. masses -- 1.0990 1.0529 1.0993 Frc consts -- 1.5284 1.4656 1.5336 IR Inten -- 35.5105 17.4316 20.8818 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 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 -0.02 -0.01 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 0.01 0.01 0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 0.00 -0.06 0.00 0.00 0.00 20 1 -0.01 0.00 0.01 -0.49 -0.04 0.46 -0.02 0.00 0.03 21 1 0.00 0.00 0.00 0.17 -0.20 -0.13 0.03 -0.02 -0.01 22 1 0.00 0.01 0.01 0.17 0.40 0.51 0.02 0.01 0.04 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 48 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.03 0.00 -0.03 0.00 0.00 0.00 -0.03 0.00 0.03 59 8 -0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.01 -0.04 60 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 61 6 -0.03 -0.03 0.03 0.00 0.00 0.00 -0.03 -0.02 -0.05 62 1 0.16 -0.23 -0.23 0.01 0.02 -0.03 -0.12 -0.22 0.60 63 1 -0.27 0.58 -0.07 -0.02 -0.03 -0.02 0.49 0.29 0.42 64 1 0.50 0.27 -0.34 -0.02 -0.01 0.02 0.16 0.09 -0.13 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 73 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.05 -0.02 -0.02 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 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 -- 1701.2470 1735.7159 1792.8299 Red. masses -- 7.9235 11.2044 10.6167 Frc consts -- 13.5115 19.8882 20.1055 IR Inten -- 78.2721 341.5552 260.1464 Atom AN X Y Z X Y Z X Y Z 1 6 0.56 0.00 -0.06 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.06 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.54 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.02 0.03 -0.06 0.00 0.01 0.00 0.00 0.00 0.01 7 1 0.10 0.07 0.22 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.35 0.10 0.39 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 -0.02 -0.09 0.00 0.00 0.00 -0.01 0.00 0.01 10 8 -0.05 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.04 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 -0.04 -0.03 -0.03 0.02 0.00 0.01 -0.01 0.00 17 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.03 0.02 0.00 0.02 -0.02 0.00 -0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 21 1 0.03 0.04 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 22 1 0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.05 0.00 24 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.01 0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 28 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.09 -0.18 0.19 29 1 -0.01 0.00 -0.01 0.02 0.01 0.00 0.00 0.01 -0.01 30 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 31 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 32 1 0.00 0.00 0.00 -0.04 -0.04 -0.02 -0.03 0.01 -0.07 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 -0.01 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 39 6 0.00 0.00 0.00 0.02 0.06 0.01 0.20 0.71 0.14 40 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.05 -0.04 41 8 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.12 -0.44 -0.08 42 6 0.00 0.00 0.00 -0.05 0.03 -0.01 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.20 -0.11 -0.06 -0.01 0.01 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 50 1 0.00 0.00 0.00 0.02 -0.06 -0.02 -0.01 -0.01 0.01 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.01 58 6 0.00 0.00 0.00 0.52 -0.41 0.39 -0.04 0.03 -0.03 59 8 0.00 0.00 0.00 -0.03 0.04 -0.05 0.00 0.00 0.01 60 8 0.00 0.00 0.00 -0.34 0.25 -0.23 0.03 -0.02 0.02 61 6 0.00 0.00 0.00 -0.01 0.02 -0.04 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.03 -0.15 0.11 0.00 0.00 -0.01 63 1 0.00 0.00 0.00 0.12 -0.06 0.03 -0.01 0.00 0.00 64 1 0.00 0.00 0.00 0.09 -0.06 0.15 0.00 0.00 -0.01 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.02 90 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.13 -0.02 0.11 91 1 0.00 0.00 0.00 0.00 -0.02 0.01 0.06 -0.22 0.11 92 1 0.00 0.00 0.00 0.00 -0.01 0.02 0.07 -0.02 0.16 93 19 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 -- 1801.5761 1812.2808 2989.9615 Red. masses -- 11.5352 12.5906 1.0828 Frc consts -- 22.0588 24.3639 5.7032 IR Inten -- 273.4565 360.4613 33.8166 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.01 -0.02 0.00 0.00 0.00 2 6 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.01 0.01 0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 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 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 16 6 0.03 -0.02 0.00 0.67 -0.46 -0.04 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.03 0.03 0.01 0.00 0.00 0.00 18 8 -0.02 0.01 0.00 -0.44 0.30 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.08 -0.04 0.05 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.08 -0.09 -0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.02 -0.09 0.04 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 0.03 -0.07 -0.04 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 -0.02 -0.01 29 1 0.00 0.00 0.00 0.02 -0.03 0.02 0.02 -0.03 -0.03 30 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.41 0.77 0.49 31 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.03 -0.02 -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 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 -0.01 39 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 48 1 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.05 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.01 -0.01 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 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.02 -0.02 0.03 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 60 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.01 0.01 -0.04 0.00 0.00 0.00 63 1 0.00 0.00 0.00 -0.04 -0.02 -0.04 0.00 0.00 0.00 64 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 65 6 -0.04 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.03 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 82 6 0.70 0.25 0.23 -0.03 -0.01 -0.01 0.00 0.00 0.00 83 8 -0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 -0.44 -0.16 -0.15 0.02 0.01 0.01 0.00 0.00 0.00 85 6 0.01 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.10 -0.09 -0.11 -0.01 0.00 0.00 0.00 0.00 0.00 87 1 0.09 -0.14 -0.05 0.00 0.01 0.00 0.00 0.00 0.00 88 1 -0.08 -0.18 -0.15 0.00 0.01 0.01 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 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 -- 3013.2702 3034.4192 3051.8662 Red. masses -- 1.0809 1.0849 1.0831 Frc consts -- 5.7827 5.8854 5.9438 IR Inten -- 13.3070 31.4503 6.6044 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 -0.06 0.06 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 -0.03 -0.03 -0.04 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.72 -0.69 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 0.00 0.02 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 0.01 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 -0.01 0.01 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 -0.03 -0.07 0.04 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.30 0.82 -0.45 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.11 -0.05 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.02 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 65 6 -0.01 0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.09 -0.40 0.91 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 73 1 0.04 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 238 239 240 A A A Frequencies -- 3055.6814 3074.0280 3076.6782 Red. masses -- 1.0856 1.0301 1.0845 Frc consts -- 5.9721 5.7349 6.0486 IR Inten -- 23.2287 23.2849 5.4928 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 0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.21 -0.31 -0.23 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.10 -0.19 0.57 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.56 0.17 -0.30 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 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.05 -0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.05 0.13 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.57 0.74 0.31 0.00 0.00 0.00 0.00 -0.01 0.00 49 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.04 -0.08 0.02 0.00 0.00 0.00 -0.01 -0.02 0.01 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.07 69 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 71 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.16 -0.31 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.33 0.84 73 1 0.01 0.00 0.00 0.00 0.00 0.00 0.17 0.10 -0.05 74 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.04 0.03 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 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 -- 3080.3028 3082.3945 3083.0393 Red. masses -- 1.0868 1.0299 1.0869 Frc consts -- 6.0753 5.7651 6.0868 IR Inten -- 12.6518 23.6001 16.1057 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 -0.05 -0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.55 0.47 0.67 0.00 0.00 0.00 0.04 0.04 0.05 7 1 0.04 -0.04 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 -0.05 0.02 0.00 0.00 0.00 -0.01 -0.05 0.02 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 -0.05 -0.02 28 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.12 -0.08 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 -0.02 0.03 0.01 31 1 -0.06 -0.05 -0.02 -0.01 -0.01 0.00 0.75 0.57 0.26 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 -0.02 -0.03 -0.03 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.34 0.47 -0.28 0.01 0.01 -0.01 87 1 0.00 0.00 0.00 0.28 -0.19 0.53 0.00 0.00 0.01 88 1 0.00 0.00 0.00 -0.41 0.12 0.07 -0.01 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 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 -- 3086.1051 3088.5620 3091.3306 Red. masses -- 1.0308 1.0862 1.0869 Frc consts -- 5.7841 6.1049 6.1197 IR Inten -- 18.5712 6.0832 34.4353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 -0.01 -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 0.01 -0.01 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.01 0.06 -0.06 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 47 1 0.00 0.00 0.00 -0.01 -0.03 0.02 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 49 1 0.00 0.00 0.00 -0.10 -0.69 0.69 0.00 0.00 0.00 50 1 0.00 0.00 0.00 -0.10 0.05 -0.08 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 -0.09 0.03 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.02 0.02 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 69 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.23 0.45 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.18 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.27 0.16 -0.08 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.65 0.30 -0.27 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.42 0.28 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 91 1 -0.23 -0.20 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 92 1 -0.40 0.42 0.40 0.00 0.00 0.00 0.00 0.00 0.00 93 19 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 -- 3094.3309 3098.8387 3102.5736 Red. masses -- 1.0864 1.0859 1.0876 Frc consts -- 6.1289 6.1439 6.1684 IR Inten -- 8.1298 7.2975 46.3738 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.03 -0.06 0.02 -0.02 -0.04 0.01 0.01 0.01 0.00 44 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 48 1 -0.05 0.06 0.03 -0.03 0.04 0.02 0.01 -0.01 0.00 49 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 51 1 0.30 0.68 -0.19 0.24 0.53 -0.15 -0.06 -0.14 0.04 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.02 -0.01 -0.01 0.01 0.00 0.00 -0.02 -0.01 0.00 63 1 0.01 0.00 -0.02 0.00 0.00 0.01 0.01 0.00 -0.01 64 1 -0.01 0.03 0.02 0.00 0.00 0.00 0.00 0.02 0.01 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.02 -0.01 0.01 0.02 0.01 -0.01 0.04 0.02 -0.02 67 6 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.03 -0.06 68 6 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 0.01 -0.02 69 6 0.04 0.02 -0.01 -0.05 -0.03 0.02 0.02 0.01 -0.01 70 1 0.00 -0.02 0.03 -0.01 0.02 -0.04 0.00 -0.01 0.02 71 1 0.00 -0.03 0.06 0.01 -0.08 0.16 0.05 -0.35 0.67 72 1 0.00 -0.07 0.18 0.00 0.03 -0.09 0.00 -0.10 0.27 73 1 -0.46 -0.27 0.13 0.58 0.34 -0.18 -0.20 -0.12 0.06 74 1 0.21 0.10 -0.09 -0.26 -0.12 0.11 -0.42 -0.20 0.18 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -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 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 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 -- 3108.7898 3117.9835 3121.0323 Red. masses -- 1.0274 1.0844 1.0867 Frc consts -- 5.8505 6.2114 6.2369 IR Inten -- 6.9663 15.8280 5.0319 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.04 0.03 0.04 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.01 -0.05 0.02 0.13 0.88 -0.36 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 0.02 0.01 24 6 0.00 0.00 0.00 0.03 -0.05 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.01 0.03 0.03 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 0.05 0.04 -0.01 -0.21 -0.16 29 1 -0.01 0.01 0.02 0.17 -0.31 -0.39 0.01 -0.02 -0.02 30 1 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 -0.01 0.00 31 1 0.00 0.00 0.00 0.02 0.01 0.01 0.01 0.01 0.01 32 1 0.01 -0.01 0.00 -0.37 0.66 0.02 -0.02 0.04 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 -0.02 0.01 -0.02 0.00 0.00 0.00 47 1 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 -0.01 -0.04 0.05 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.27 -0.13 0.20 0.03 -0.01 0.02 51 1 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.02 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.49 -0.26 -0.15 -0.01 -0.01 0.00 0.00 0.00 0.00 63 1 0.32 0.07 -0.41 0.01 0.00 -0.01 0.00 0.00 0.00 64 1 -0.10 0.53 0.31 0.00 0.01 0.01 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 253 254 255 A A A Frequencies -- 3121.8297 3126.4682 3131.9643 Red. masses -- 1.0867 1.0874 1.0851 Frc consts -- 6.2398 6.2626 6.2712 IR Inten -- 8.4609 2.7111 15.5041 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 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.04 0.24 -0.10 0.00 -0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 -0.06 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 25 6 0.00 0.00 0.00 0.02 -0.03 -0.04 0.02 -0.03 -0.04 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.03 0.76 0.57 0.00 0.00 0.00 0.00 -0.01 -0.01 29 1 -0.01 0.02 0.03 -0.20 0.35 0.45 -0.19 0.34 0.44 30 1 -0.01 0.02 0.01 -0.01 0.02 0.01 -0.01 0.02 0.01 31 1 0.12 0.09 0.04 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.02 -0.03 0.00 -0.01 0.03 0.00 -0.32 0.56 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 -0.01 0.00 0.00 -0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 46 6 0.00 0.00 0.00 -0.05 0.02 -0.04 0.03 -0.01 0.02 47 1 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 0.02 -0.01 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 -0.01 -0.08 0.08 0.01 0.04 -0.04 50 1 -0.01 0.01 -0.01 0.58 -0.29 0.44 -0.35 0.18 -0.27 51 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 256 257 258 A A A Frequencies -- 3154.5727 3160.0780 3167.8320 Red. masses -- 1.1080 1.1081 1.1073 Frc consts -- 6.4961 6.5195 6.5471 IR Inten -- 19.1551 16.5951 14.4311 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 -0.01 0.00 0.01 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 -0.05 -0.04 0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.09 0.14 0.13 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.12 0.19 -0.61 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.62 0.19 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 -0.06 0.07 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.38 0.51 -0.30 0.00 0.00 0.00 87 1 0.00 0.00 0.00 -0.33 0.21 -0.59 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.01 -0.07 90 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.54 -0.38 0.30 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.08 0.10 92 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.37 0.40 0.37 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 259 260 261 A A A Frequencies -- 3176.2781 3197.1610 3208.1473 Red. masses -- 1.1067 1.1072 1.1076 Frc consts -- 6.5781 6.6681 6.7163 IR Inten -- 13.1004 12.1285 5.8713 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 -0.01 0.00 0.02 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 -0.05 -0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.42 0.62 0.46 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.07 -0.14 0.42 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.12 0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 -0.09 0.01 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.14 0.22 -0.14 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.12 -0.09 0.26 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.85 -0.25 -0.15 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.06 -0.05 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.28 0.18 -0.17 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.44 0.61 92 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.11 0.11 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 262 263 264 A A A Frequencies -- 3208.8529 3219.1930 3231.2339 Red. masses -- 1.1092 1.1119 1.0912 Frc consts -- 6.7294 6.7888 6.7126 IR Inten -- 6.3178 7.5200 0.6900 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 0.04 -0.01 -0.08 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 -0.01 0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.38 0.15 0.91 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 -0.01 -0.01 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.02 -0.06 -0.07 -0.08 -0.05 0.01 0.00 0.00 0.00 62 1 0.25 0.12 0.06 0.65 0.34 0.20 0.00 0.00 0.00 63 1 -0.37 -0.09 0.45 0.37 0.07 -0.47 0.00 0.00 0.00 64 1 -0.12 0.64 0.37 -0.04 0.16 0.10 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 265 266 267 A A A Frequencies -- 3679.6181 3713.2497 3714.8880 Red. masses -- 1.0655 1.0659 1.0652 Frc consts -- 8.5000 8.6591 8.6612 IR Inten -- 122.4283 51.2145 35.3442 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.02 -0.01 -0.02 0.00 0.00 0.00 37 8 0.00 0.00 0.00 -0.04 0.02 -0.04 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.62 -0.35 0.70 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.01 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 72 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.05 79 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.27 -0.44 0.85 80 8 -0.02 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.24 -0.19 0.95 0.00 0.00 0.00 0.00 0.00 -0.01 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 268 269 270 A A A Frequencies -- 3727.0581 3728.1523 3731.8506 Red. masses -- 1.0653 1.0651 1.0659 Frc consts -- 8.7188 8.7223 8.7463 IR Inten -- 61.4670 54.4495 12.8081 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 -0.01 0.01 0.02 0.03 -0.02 -0.04 36 1 0.04 -0.03 -0.05 0.23 -0.16 -0.29 -0.52 0.36 0.65 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 -0.05 -0.01 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 55 1 0.77 0.10 0.58 -0.17 -0.02 -0.13 -0.01 0.00 -0.01 56 8 -0.01 -0.01 0.01 -0.03 -0.03 0.03 -0.01 -0.02 0.01 57 1 0.11 0.13 -0.12 0.47 0.54 -0.52 0.22 0.25 -0.24 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 271 272 273 A A A Frequencies -- 3747.0138 3747.2268 3753.2164 Red. masses -- 1.0664 1.0671 1.0665 Frc consts -- 8.8212 8.8283 8.8516 IR Inten -- 54.0638 31.5754 52.1485 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.01 0.01 0.00 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 -0.05 0.03 -0.01 13 1 0.00 0.00 0.00 -0.04 0.02 -0.01 0.87 -0.44 0.19 14 8 0.00 0.00 0.00 0.03 -0.04 0.04 0.00 0.00 0.00 15 1 -0.01 0.01 -0.01 -0.55 0.61 -0.57 -0.03 0.03 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.85 -0.53 0.05 -0.01 0.01 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 8 and mass 15.99491 Atom 34 has atomic number 8 and mass 15.99491 Atom 35 has atomic number 8 and mass 15.99491 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 8 and mass 15.99491 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 8 and mass 15.99491 Atom 41 has atomic number 8 and mass 15.99491 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 6 and mass 12.00000 Atom 44 has atomic number 6 and mass 12.00000 Atom 45 has atomic number 6 and mass 12.00000 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 8 and mass 15.99491 Atom 53 has atomic number 8 and mass 15.99491 Atom 54 has atomic number 8 and mass 15.99491 Atom 55 has atomic number 1 and mass 1.00783 Atom 56 has atomic number 8 and mass 15.99491 Atom 57 has atomic number 1 and mass 1.00783 Atom 58 has atomic number 6 and mass 12.00000 Atom 59 has atomic number 8 and mass 15.99491 Atom 60 has atomic number 8 and mass 15.99491 Atom 61 has atomic number 6 and mass 12.00000 Atom 62 has atomic number 1 and mass 1.00783 Atom 63 has atomic number 1 and mass 1.00783 Atom 64 has atomic number 1 and mass 1.00783 Atom 65 has atomic number 6 and mass 12.00000 Atom 66 has atomic number 6 and mass 12.00000 Atom 67 has atomic number 6 and mass 12.00000 Atom 68 has atomic number 6 and mass 12.00000 Atom 69 has atomic number 6 and mass 12.00000 Atom 70 has atomic number 1 and mass 1.00783 Atom 71 has atomic number 1 and mass 1.00783 Atom 72 has atomic number 1 and mass 1.00783 Atom 73 has atomic number 1 and mass 1.00783 Atom 74 has atomic number 1 and mass 1.00783 Atom 75 has atomic number 8 and mass 15.99491 Atom 76 has atomic number 8 and mass 15.99491 Atom 77 has atomic number 1 and mass 1.00783 Atom 78 has atomic number 8 and mass 15.99491 Atom 79 has atomic number 1 and mass 1.00783 Atom 80 has atomic number 8 and mass 15.99491 Atom 81 has atomic number 1 and mass 1.00783 Atom 82 has atomic number 6 and mass 12.00000 Atom 83 has atomic number 8 and mass 15.99491 Atom 84 has atomic number 8 and mass 15.99491 Atom 85 has atomic number 6 and mass 12.00000 Atom 86 has atomic number 1 and mass 1.00783 Atom 87 has atomic number 1 and mass 1.00783 Atom 88 has atomic number 1 and mass 1.00783 Atom 89 has atomic number 6 and mass 12.00000 Atom 90 has atomic number 1 and mass 1.00783 Atom 91 has atomic number 1 and mass 1.00783 Atom 92 has atomic number 1 and mass 1.00783 Atom 93 has atomic number 19 and mass 38.96371 Molecular mass: 799.15466 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.99174 -0.10610 0.07205 Y -0.03344 0.32843 0.94394 Z 0.12382 0.93855 -0.32217 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00413 0.00142 0.00127 Rotational constants (GHZ): 0.08598 0.02962 0.02637 Zero-point vibrational energy 1916750.3 (Joules/Mol) 458.11433 (Kcal/Mol) Warning -- explicit consideration of 93 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 13.94 20.73 29.54 33.27 36.75 (Kelvin) 44.97 50.44 62.38 71.39 72.51 74.08 75.88 86.91 89.40 95.54 109.69 113.03 117.95 131.88 135.74 140.51 143.45 150.83 169.77 172.72 174.10 177.20 186.62 187.08 195.99 213.17 214.37 219.71 226.88 237.30 243.30 248.56 253.42 263.82 271.48 280.60 293.04 298.20 325.34 336.87 341.20 350.03 351.79 353.01 374.87 390.72 397.76 400.59 405.18 419.24 428.12 443.52 450.58 454.55 459.31 463.49 470.05 475.85 500.83 505.72 518.07 523.51 526.40 540.54 549.72 561.15 586.13 594.01 597.46 617.98 627.36 635.20 642.18 648.53 654.64 670.51 680.21 682.00 687.48 703.89 724.68 748.95 768.47 781.92 823.78 876.57 879.40 887.75 900.07 902.93 920.43 950.91 979.08 998.67 1015.40 1036.12 1051.72 1093.25 1099.55 1105.23 1109.29 1117.07 1171.62 1178.03 1183.90 1204.88 1221.70 1233.03 1237.56 1260.35 1262.19 1281.57 1294.59 1300.28 1311.76 1317.58 1342.27 1346.94 1367.38 1378.33 1393.47 1409.12 1441.93 1456.84 1458.20 1470.34 1480.82 1488.04 1513.75 1516.15 1527.13 1533.31 1538.11 1546.95 1557.88 1578.22 1587.80 1593.43 1596.47 1599.80 1606.56 1616.27 1618.55 1629.19 1638.01 1642.82 1645.45 1655.81 1673.65 1684.33 1694.13 1696.99 1702.14 1706.09 1715.43 1719.08 1727.54 1734.82 1744.37 1749.11 1750.97 1753.85 1769.36 1788.45 1794.46 1795.36 1801.25 1819.87 1840.24 1847.11 1849.49 1860.20 1877.90 1882.45 1888.57 1891.37 1901.86 1904.48 1914.04 1924.03 1927.73 1933.69 1940.97 1944.60 1951.02 1962.23 1969.01 1973.28 1976.10 1985.82 1993.90 1997.99 2000.76 2008.65 2022.81 2027.59 2030.51 2037.42 2041.55 2044.41 2050.44 2062.37 2068.57 2081.41 2089.18 2093.53 2096.74 2102.82 2113.32 2118.40 2133.07 2146.74 2150.72 2169.87 2173.57 2177.65 2178.51 2182.15 2187.63 2194.20 2210.48 2211.44 2213.97 2447.71 2497.30 2579.48 2592.06 2607.46 4301.88 4335.42 4365.85 4390.95 4396.44 4422.84 4426.65 4431.86 4434.87 4435.80 4440.21 4443.75 4447.73 4452.05 4458.53 4463.91 4472.85 4486.08 4490.46 4491.61 4498.28 4506.19 4538.72 4546.64 4557.80 4569.95 4600.00 4615.80 4616.82 4631.69 4649.02 5294.14 5342.53 5344.89 5362.40 5363.97 5369.29 5391.11 5391.42 5400.03 Zero-point correction= 0.730052 (Hartree/Particle) Thermal correction to Energy= 0.785379 Thermal correction to Enthalpy= 0.786324 Thermal correction to Gibbs Free Energy= 0.636197 Sum of electronic and zero-point Energies= -3495.343656 Sum of electronic and thermal Energies= -3495.288328 Sum of electronic and thermal Enthalpies= -3495.287384 Sum of electronic and thermal Free Energies= -3495.437510 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 492.833 202.898 315.967 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 45.913 Rotational 0.889 2.981 39.701 Vibrational 491.056 196.936 230.353 Vibration 1 0.593 1.987 8.073 Vibration 2 0.593 1.986 7.286 Vibration 3 0.593 1.986 6.582 Vibration 4 0.593 1.985 6.346 Vibration 5 0.593 1.985 6.149 Vibration 6 0.594 1.983 5.748 Vibration 7 0.594 1.982 5.520 Vibration 8 0.595 1.980 5.100 Vibration 9 0.595 1.978 4.833 Vibration 10 0.595 1.977 4.802 Vibration 11 0.596 1.977 4.759 Vibration 12 0.596 1.977 4.712 Vibration 13 0.597 1.973 4.444 Vibration 14 0.597 1.972 4.388 Vibration 15 0.598 1.970 4.257 Vibration 16 0.599 1.965 3.985 Vibration 17 0.600 1.964 3.926 Vibration 18 0.600 1.961 3.843 Vibration 19 0.602 1.955 3.624 Vibration 20 0.603 1.953 3.568 Vibration 21 0.603 1.951 3.501 Vibration 22 0.604 1.949 3.460 Vibration 23 0.605 1.945 3.362 Vibration 24 0.608 1.934 3.133 Vibration 25 0.609 1.933 3.100 Vibration 26 0.609 1.932 3.084 Vibration 27 0.610 1.930 3.050 Vibration 28 0.612 1.924 2.950 Vibration 29 0.612 1.923 2.946 Vibration 30 0.614 1.917 2.856 Vibration 31 0.618 1.905 2.696 Vibration 32 0.618 1.904 2.685 Vibration 33 0.619 1.900 2.638 Vibration 34 0.621 1.894 2.577 Vibration 35 0.623 1.886 2.492 Vibration 36 0.625 1.881 2.445 Vibration 37 0.626 1.876 2.405 Vibration 38 0.628 1.872 2.369 Vibration 39 0.631 1.862 2.294 Vibration 40 0.633 1.855 2.241 Vibration 41 0.636 1.847 2.180 Vibration 42 0.639 1.835 2.100 Vibration 43 0.641 1.830 2.068 Vibration 44 0.650 1.801 1.910 Vibration 45 0.654 1.789 1.847 Vibration 46 0.656 1.784 1.824 Vibration 47 0.659 1.774 1.779 Vibration 48 0.660 1.772 1.770 Vibration 49 0.660 1.770 1.764 Vibration 50 0.669 1.745 1.658 Vibration 51 0.675 1.726 1.586 Vibration 52 0.678 1.717 1.555 Vibration 53 0.679 1.713 1.543 Vibration 54 0.681 1.708 1.524 Vibration 55 0.687 1.690 1.466 Vibration 56 0.691 1.678 1.431 Vibration 57 0.698 1.658 1.372 Vibration 58 0.701 1.649 1.346 Vibration 59 0.703 1.643 1.331 Vibration 60 0.705 1.637 1.314 Vibration 61 0.707 1.631 1.299 Vibration 62 0.710 1.622 1.276 Vibration 63 0.713 1.614 1.257 Vibration 64 0.726 1.579 1.175 Vibration 65 0.728 1.572 1.160 Vibration 66 0.735 1.555 1.122 Vibration 67 0.737 1.547 1.106 Vibration 68 0.739 1.542 1.097 Vibration 69 0.747 1.522 1.056 Vibration 70 0.752 1.508 1.031 Vibration 71 0.758 1.492 1.000 Vibration 72 0.772 1.454 0.936 Vibration 73 0.777 1.442 0.917 Vibration 74 0.779 1.437 0.908 Vibration 75 0.791 1.406 0.860 Vibration 76 0.796 1.392 0.839 Vibration 77 0.801 1.380 0.822 Vibration 78 0.806 1.369 0.807 Vibration 79 0.810 1.359 0.794 Vibration 80 0.813 1.350 0.781 Vibration 81 0.823 1.325 0.749 Vibration 82 0.830 1.310 0.730 Vibration 83 0.831 1.308 0.726 Vibration 84 0.834 1.299 0.716 Vibration 85 0.845 1.274 0.686 Vibration 86 0.859 1.242 0.649 Vibration 87 0.876 1.204 0.609 Vibration 88 0.889 1.175 0.578 Vibration 89 0.899 1.154 0.558 Vibration 90 0.929 1.091 0.499 Vibration 91 0.968 1.012 0.434 Vibration 92 0.970 1.008 0.431 Vibration 93 0.977 0.996 0.421 Q Log10(Q) Ln(Q) Total Bot -292.629848 -673.805127 Total V=0 43.169886 99.402336 Vib (Bot) -309.603163 -712.887628 Vib (Bot) 1 0.213794D+02 1.329995 3.062426 Vib (Bot) 2 0.143816D+02 1.157809 2.665953 Vib (Bot) 3 0.100873D+02 1.003775 2.311278 Vib (Bot) 4 0.895560D+01 0.952094 2.192278 Vib (Bot) 5 0.810739D+01 0.908881 2.092776 Vib (Bot) 6 0.662376D+01 0.821104 1.890663 Vib (Bot) 7 0.590370D+01 0.771124 1.775580 Vib (Bot) 8 0.477107D+01 0.678616 1.562571 Vib (Bot) 9 0.416640D+01 0.619761 1.427053 Vib (Bot) 10 0.410193D+01 0.612988 1.411458 Vib (Bot) 11 0.401447D+01 0.603628 1.389906 Vib (Bot) 12 0.391880D+01 0.593153 1.365785 Vib (Bot) 13 0.341844D+01 0.533828 1.229185 Vib (Bot) 14 0.332243D+01 0.521456 1.200697 Vib (Bot) 15 0.310743D+01 0.492401 1.133795 Vib (Bot) 16 0.270284D+01 0.431820 0.994302 Vib (Bot) 17 0.262199D+01 0.418631 0.963934 Vib (Bot) 18 0.251134D+01 0.399906 0.920818 Vib (Bot) 19 0.224249D+01 0.350730 0.807585 Vib (Bot) 20 0.217760D+01 0.337977 0.778222 Vib (Bot) 21 0.210245D+01 0.322725 0.743101 Vib (Bot) 22 0.205851D+01 0.313552 0.721981 Vib (Bot) 23 0.195581D+01 0.291326 0.670803 Vib (Bot) 24 0.173266D+01 0.238713 0.549657 Vib (Bot) 25 0.170226D+01 0.231026 0.531958 Vib (Bot) 26 0.168846D+01 0.227491 0.523817 Vib (Bot) 27 0.165808D+01 0.219606 0.505661 Vib (Bot) 28 0.157187D+01 0.196417 0.452266 Vib (Bot) 29 0.156789D+01 0.195316 0.449732 Vib (Bot) 30 0.149421D+01 0.174410 0.401595 Vib (Bot) 31 0.136931D+01 0.136503 0.314310 Vib (Bot) 32 0.136130D+01 0.133955 0.308442 Vib (Bot) 33 0.132679D+01 0.122803 0.282765 Vib (Bot) 34 0.128297D+01 0.108217 0.249179 Vib (Bot) 35 0.122388D+01 0.087741 0.202030 Vib (Bot) 36 0.119208D+01 0.076306 0.175700 Vib (Bot) 37 0.116545D+01 0.066495 0.153110 Vib (Bot) 38 0.114184D+01 0.057605 0.132640 Vib (Bot) 39 0.109409D+01 0.039053 0.089923 Vib (Bot) 40 0.106118D+01 0.025788 0.059379 Vib (Bot) 41 0.102432D+01 0.010434 0.024025 Vib (Bot) 42 0.977599D+00 -0.009839 -0.022655 Vib (Bot) 43 0.959351D+00 -0.018022 -0.041498 Vib (Bot) 44 0.872496D+00 -0.059236 -0.136397 Vib (Bot) 45 0.839678D+00 -0.075887 -0.174736 Vib (Bot) 46 0.827899D+00 -0.082023 -0.188864 Vib (Bot) 47 0.804770D+00 -0.094328 -0.217199 Vib (Bot) 48 0.800286D+00 -0.096755 -0.222787 Vib (Bot) 49 0.797209D+00 -0.098428 -0.226639 Vib (Bot) 50 0.745265D+00 -0.127689 -0.294015 Vib (Bot) 51 0.711093D+00 -0.148074 -0.340953 Vib (Bot) 52 0.696740D+00 -0.156929 -0.361342 Vib (Bot) 53 0.691112D+00 -0.160452 -0.369454 Vib (Bot) 54 0.682122D+00 -0.166138 -0.382547 Vib (Bot) 55 0.655790D+00 -0.183235 -0.421915 Vib (Bot) 56 0.640005D+00 -0.193817 -0.446280 Vib (Bot) 57 0.614038D+00 -0.211805 -0.487699 Vib (Bot) 58 0.602683D+00 -0.219911 -0.506363 Vib (Bot) 59 0.596464D+00 -0.224416 -0.516736 Vib (Bot) 60 0.589124D+00 -0.229793 -0.529118 Vib (Bot) 61 0.582795D+00 -0.234484 -0.539919 Vib (Bot) 62 0.573076D+00 -0.241788 -0.556738 Vib (Bot) 63 0.564695D+00 -0.248186 -0.571470 Vib (Bot) 64 0.530688D+00 -0.275161 -0.633582 Vib (Bot) 65 0.524397D+00 -0.280340 -0.645507 Vib (Bot) 66 0.509006D+00 -0.293277 -0.675296 Vib (Bot) 67 0.502447D+00 -0.298910 -0.688265 Vib (Bot) 68 0.499008D+00 -0.301892 -0.695133 Vib (Bot) 69 0.482705D+00 -0.316318 -0.728350 Vib (Bot) 70 0.472532D+00 -0.325568 -0.749649 Vib (Bot) 71 0.460312D+00 -0.336947 -0.775850 Vib (Bot) 72 0.435143D+00 -0.361368 -0.832081 Vib (Bot) 73 0.427608D+00 -0.368954 -0.849549 Vib (Bot) 74 0.424376D+00 -0.372249 -0.857135 Vib (Bot) 75 0.405810D+00 -0.391678 -0.901871 Vib (Bot) 76 0.397706D+00 -0.400438 -0.922042 Vib (Bot) 77 0.391100D+00 -0.407712 -0.938791 Vib (Bot) 78 0.385347D+00 -0.414148 -0.953610 Vib (Bot) 79 0.380218D+00 -0.419967 -0.967010 Vib (Bot) 80 0.375360D+00 -0.425552 -0.979870 Vib (Bot) 81 0.363149D+00 -0.439915 -1.012942 Vib (Bot) 82 0.355944D+00 -0.448618 -1.032981 Vib (Bot) 83 0.354634D+00 -0.450219 -1.036669 Vib (Bot) 84 0.350669D+00 -0.455103 -1.047912 Vib (Bot) 85 0.339139D+00 -0.469622 -1.081345 Vib (Bot) 86 0.325236D+00 -0.487801 -1.123203 Vib (Bot) 87 0.309929D+00 -0.508737 -1.171411 Vib (Bot) 88 0.298279D+00 -0.525377 -1.209725 Vib (Bot) 89 0.290573D+00 -0.536745 -1.235901 Vib (Bot) 90 0.268126D+00 -0.571661 -1.316298 Vib (Bot) 91 0.242754D+00 -0.614834 -1.415707 Vib (Bot) 92 0.241478D+00 -0.617123 -1.420978 Vib (Bot) 93 0.237759D+00 -0.623863 -1.436497 Vib (V=0) 26.196571 60.319835 Vib (V=0) 1 0.218852D+02 1.340151 3.085811 Vib (V=0) 2 0.148903D+02 1.172904 2.700712 Vib (V=0) 3 0.105997D+02 1.025293 2.360825 Vib (V=0) 4 0.946954D+01 0.976329 2.248081 Vib (V=0) 5 0.862280D+01 0.935648 2.154409 Vib (V=0) 6 0.714260D+01 0.853856 1.966077 Vib (V=0) 7 0.642484D+01 0.807862 1.860171 Vib (V=0) 8 0.529720D+01 0.724046 1.667179 Vib (V=0) 9 0.469630D+01 0.671756 1.546775 Vib (V=0) 10 0.463229D+01 0.665796 1.533052 Vib (V=0) 11 0.454549D+01 0.657581 1.514135 Vib (V=0) 12 0.445057D+01 0.648415 1.493031 Vib (V=0) 13 0.395481D+01 0.597126 1.374934 Vib (V=0) 14 0.385984D+01 0.586570 1.350627 Vib (V=0) 15 0.364739D+01 0.561983 1.294013 Vib (V=0) 16 0.324870D+01 0.511709 1.178254 Vib (V=0) 17 0.316924D+01 0.500955 1.153491 Vib (V=0) 18 0.306063D+01 0.485811 1.118622 Vib (V=0) 19 0.279755D+01 0.446778 1.028744 Vib (V=0) 20 0.273426D+01 0.436840 1.005862 Vib (V=0) 21 0.266108D+01 0.425058 0.978733 Vib (V=0) 22 0.261836D+01 0.418029 0.962548 Vib (V=0) 23 0.251871D+01 0.401178 0.923746 Vib (V=0) 24 0.230336D+01 0.362362 0.834369 Vib (V=0) 25 0.227417D+01 0.356824 0.821617 Vib (V=0) 26 0.226094D+01 0.354289 0.815779 Vib (V=0) 27 0.223183D+01 0.348661 0.802822 Vib (V=0) 28 0.214948D+01 0.332333 0.765225 Vib (V=0) 29 0.214569D+01 0.331566 0.763460 Vib (V=0) 30 0.207564D+01 0.317153 0.730271 Vib (V=0) 31 0.195775D+01 0.291756 0.671794 Vib (V=0) 32 0.195022D+01 0.290084 0.667944 Vib (V=0) 33 0.191788D+01 0.282821 0.651220 Vib (V=0) 34 0.187696D+01 0.273455 0.629653 Vib (V=0) 35 0.182208D+01 0.260567 0.599978 Vib (V=0) 36 0.179269D+01 0.253506 0.583719 Vib (V=0) 37 0.176818D+01 0.247527 0.569951 Vib (V=0) 38 0.174651D+01 0.242172 0.557622 Vib (V=0) 39 0.170293D+01 0.231196 0.532348 Vib (V=0) 40 0.167307D+01 0.223515 0.514662 Vib (V=0) 41 0.163984D+01 0.214800 0.494596 Vib (V=0) 42 0.159804D+01 0.203589 0.468780 Vib (V=0) 43 0.158183D+01 0.199160 0.458582 Vib (V=0) 44 0.150561D+01 0.177712 0.409198 Vib (V=0) 45 0.147727D+01 0.169460 0.390197 Vib (V=0) 46 0.146717D+01 0.166480 0.383335 Vib (V=0) 47 0.144745D+01 0.160602 0.369801 Vib (V=0) 48 0.144364D+01 0.159459 0.367168 Vib (V=0) 49 0.144103D+01 0.158674 0.365360 Vib (V=0) 50 0.139745D+01 0.145337 0.334651 Vib (V=0) 51 0.136928D+01 0.136493 0.314287 Vib (V=0) 52 0.135758D+01 0.132766 0.305705 Vib (V=0) 53 0.135302D+01 0.131303 0.302336 Vib (V=0) 54 0.134575D+01 0.128964 0.296950 Vib (V=0) 55 0.132466D+01 0.122104 0.281154 Vib (V=0) 56 0.131216D+01 0.117987 0.271676 Vib (V=0) 57 0.129186D+01 0.111215 0.256083 Vib (V=0) 58 0.128309D+01 0.108257 0.249270 Vib (V=0) 59 0.127831D+01 0.106637 0.245541 Vib (V=0) 60 0.127270D+01 0.104726 0.241142 Vib (V=0) 61 0.126789D+01 0.103081 0.237352 Vib (V=0) 62 0.126054D+01 0.100555 0.231537 Vib (V=0) 63 0.125424D+01 0.098381 0.226531 Vib (V=0) 64 0.122913D+01 0.089597 0.206306 Vib (V=0) 65 0.122456D+01 0.087981 0.202584 Vib (V=0) 66 0.121350D+01 0.084041 0.193512 Vib (V=0) 67 0.120884D+01 0.082369 0.189661 Vib (V=0) 68 0.120641D+01 0.081493 0.187646 Vib (V=0) 69 0.119498D+01 0.077362 0.178134 Vib (V=0) 70 0.118796D+01 0.074801 0.172236 Vib (V=0) 71 0.117962D+01 0.071743 0.165195 Vib (V=0) 72 0.116283D+01 0.065518 0.150860 Vib (V=0) 73 0.115791D+01 0.063676 0.146619 Vib (V=0) 74 0.115582D+01 0.062889 0.144807 Vib (V=0) 75 0.114396D+01 0.058410 0.134494 Vib (V=0) 76 0.113888D+01 0.056479 0.130047 Vib (V=0) 77 0.113479D+01 0.054916 0.126448 Vib (V=0) 78 0.113126D+01 0.053563 0.123334 Vib (V=0) 79 0.112814D+01 0.052365 0.120574 Vib (V=0) 80 0.112522D+01 0.051236 0.117975 Vib (V=0) 81 0.111796D+01 0.048427 0.111508 Vib (V=0) 82 0.111376D+01 0.046790 0.107738 Vib (V=0) 83 0.111300D+01 0.046494 0.107056 Vib (V=0) 84 0.111071D+01 0.045601 0.105001 Vib (V=0) 85 0.110416D+01 0.043034 0.099089 Vib (V=0) 86 0.109647D+01 0.039997 0.092098 Vib (V=0) 87 0.108827D+01 0.036735 0.084585 Vib (V=0) 88 0.108221D+01 0.034312 0.079007 Vib (V=0) 89 0.107830D+01 0.032740 0.075387 Vib (V=0) 90 0.106735D+01 0.028309 0.065183 Vib (V=0) 91 0.105581D+01 0.023588 0.054312 Vib (V=0) 92 0.105526D+01 0.023359 0.053785 Vib (V=0) 93 0.105365D+01 0.022697 0.052261 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.887976D+09 8.948401 20.604456 Rotational 0.105904D+09 8.024913 18.478046 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000341 0.000002573 0.000005727 2 6 -0.000004740 -0.000002659 0.000000648 3 6 0.000001027 -0.000009508 0.000005328 4 6 0.000003761 0.000008786 -0.000004769 5 6 0.000003515 0.000000605 0.000001516 6 1 0.000001322 0.000001551 -0.000000644 7 1 -0.000000381 -0.000004292 -0.000000640 8 1 -0.000000613 -0.000003314 -0.000002039 9 1 0.000000088 0.000001163 -0.000001690 10 8 0.000000260 0.000003978 0.000002129 11 8 -0.000006121 -0.000006834 -0.000004072 12 8 0.000000964 0.000001926 0.000004323 13 1 -0.000002506 0.000001916 -0.000005458 14 8 -0.000009696 0.000001703 0.000003937 15 1 0.000005854 -0.000006130 -0.000003414 16 6 -0.000008777 -0.000005892 0.000011422 17 8 0.000004490 -0.000003776 -0.000014150 18 8 0.000004909 0.000000002 -0.000005742 19 6 -0.000008649 0.000007596 0.000002022 20 1 -0.000000769 -0.000002513 -0.000000246 21 1 -0.000000112 -0.000002301 0.000000681 22 1 0.000000348 -0.000001855 -0.000000200 23 6 -0.000005596 -0.000016631 -0.000005254 24 6 -0.000009534 -0.000010456 0.000007105 25 6 0.000003547 -0.000003081 0.000005628 26 6 0.000004525 0.000002789 -0.000007996 27 6 0.000006671 0.000000624 0.000003238 28 1 -0.000002360 0.000000639 0.000001963 29 1 0.000001265 0.000001598 -0.000003999 30 1 0.000000500 0.000000720 -0.000002120 31 1 0.000000474 0.000001816 -0.000004480 32 1 0.000006065 -0.000002398 0.000001299 33 8 -0.000002357 0.000006232 0.000000824 34 8 0.000006800 0.000006399 0.000000392 35 8 -0.000003954 -0.000003291 -0.000000109 36 1 0.000005839 0.000002355 0.000000472 37 8 -0.000002197 -0.000002325 -0.000003115 38 1 0.000004095 0.000000039 0.000002380 39 6 0.000001864 0.000006237 -0.000009779 40 8 0.000004966 -0.000003448 0.000003540 41 8 -0.000000801 -0.000001822 0.000003424 42 6 -0.000004902 0.000012274 -0.000009182 43 6 0.000009032 -0.000006995 -0.000002505 44 6 -0.000003227 -0.000003645 -0.000005711 45 6 0.000007877 0.000003037 -0.000005135 46 6 -0.000003993 -0.000002093 0.000004495 47 1 -0.000000081 -0.000002551 -0.000000642 48 1 -0.000000454 0.000002623 0.000005099 49 1 -0.000001039 -0.000000103 0.000001601 50 1 0.000005530 -0.000001537 0.000001248 51 1 -0.000002236 0.000004063 -0.000000352 52 8 -0.000006531 0.000000848 0.000009194 53 8 -0.000007231 0.000005966 -0.000008345 54 8 -0.000002918 0.000004381 -0.000001445 55 1 0.000004041 0.000000756 0.000000785 56 8 0.000002906 0.000001044 -0.000001097 57 1 -0.000001291 -0.000000872 -0.000000066 58 6 -0.000003985 -0.000008416 0.000021324 59 8 -0.000001490 0.000005200 -0.000023932 60 8 -0.000003141 0.000005615 -0.000003318 61 6 0.000001112 0.000004331 0.000016201 62 1 -0.000004100 -0.000003781 -0.000001881 63 1 0.000004545 -0.000002664 0.000000253 64 1 0.000000454 -0.000003441 -0.000003093 65 6 0.000003107 0.000001939 0.000000971 66 6 0.000000241 0.000000871 -0.000017989 67 6 0.000000363 -0.000002899 -0.000000206 68 6 -0.000002859 0.000002933 0.000001437 69 6 0.000001526 -0.000003539 0.000015612 70 1 0.000000853 0.000001629 -0.000001275 71 1 -0.000001130 -0.000000664 0.000001412 72 1 -0.000001389 -0.000000390 -0.000002241 73 1 0.000003507 0.000000199 -0.000001003 74 1 -0.000001290 0.000002551 0.000003402 75 8 -0.000002794 0.000001310 0.000005357 76 8 -0.000003934 0.000002976 0.000012064 77 1 0.000002624 -0.000000137 -0.000000201 78 8 0.000001268 0.000003281 -0.000002664 79 1 -0.000000730 -0.000000386 0.000004585 80 8 0.000004798 -0.000001347 0.000001337 81 1 -0.000003251 0.000002958 -0.000002904 82 6 0.000000409 -0.000001584 -0.000003479 83 8 -0.000001156 0.000005045 0.000003967 84 8 0.000001033 -0.000000542 0.000001815 85 6 0.000001656 0.000002727 0.000000549 86 1 0.000000771 0.000000989 0.000000216 87 1 0.000000608 0.000000676 0.000000149 88 1 0.000000466 0.000000813 0.000000004 89 6 -0.000001121 -0.000000462 0.000001351 90 1 0.000000506 -0.000000363 -0.000000296 91 1 0.000000620 -0.000000789 0.000000055 92 1 0.000001003 -0.000000036 -0.000000472 93 19 0.000001090 -0.000000517 -0.000003128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023932 RMS 0.000004804 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Thu Oct 23 09:54:57 2014, MaxMem= 1048576000 cpu: 3.9 (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 0.000028162 RMS 0.000003511 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 --- 0.00085 0.00132 0.00151 0.00174 0.00195 Eigenvalues --- 0.00203 0.00209 0.00224 0.00275 0.00311 Eigenvalues --- 0.00365 0.00396 0.00403 0.00426 0.00448 Eigenvalues --- 0.00468 0.00490 0.00550 0.00569 0.00652 Eigenvalues --- 0.00669 0.00674 0.00723 0.00789 0.00902 Eigenvalues --- 0.00973 0.00996 0.01120 0.01163 0.01307 Eigenvalues --- 0.01310 0.01428 0.01478 0.01707 0.01749 Eigenvalues --- 0.02168 0.02284 0.02307 0.02376 0.02417 Eigenvalues --- 0.02484 0.02770 0.02816 0.03027 0.03202 Eigenvalues --- 0.03519 0.03723 0.03759 0.03975 0.04115 Eigenvalues --- 0.04164 0.04270 0.04405 0.04525 0.04565 Eigenvalues --- 0.04604 0.04776 0.04870 0.04890 0.04956 Eigenvalues --- 0.05096 0.05189 0.05232 0.05303 0.05363 Eigenvalues --- 0.05445 0.05517 0.05525 0.05597 0.05669 Eigenvalues --- 0.05702 0.05885 0.06006 0.06148 0.06203 Eigenvalues --- 0.06402 0.06423 0.06452 0.06526 0.06599 Eigenvalues --- 0.06653 0.06724 0.06753 0.06894 0.06963 Eigenvalues --- 0.07066 0.07164 0.07213 0.07357 0.07551 Eigenvalues --- 0.07884 0.07907 0.08033 0.08105 0.08243 Eigenvalues --- 0.08549 0.08570 0.08586 0.08683 0.08743 Eigenvalues --- 0.08821 0.08861 0.08983 0.09067 0.09096 Eigenvalues --- 0.09134 0.09878 0.10074 0.10356 0.10794 Eigenvalues --- 0.11245 0.11400 0.11689 0.11955 0.12504 Eigenvalues --- 0.12982 0.13057 0.13098 0.13186 0.13638 Eigenvalues --- 0.13942 0.14173 0.14399 0.15196 0.15262 Eigenvalues --- 0.15353 0.16035 0.16285 0.16419 0.16615 Eigenvalues --- 0.16775 0.16962 0.17191 0.17439 0.17656 Eigenvalues --- 0.17847 0.17973 0.18022 0.18263 0.18425 Eigenvalues --- 0.18502 0.18681 0.18694 0.18797 0.18923 Eigenvalues --- 0.19051 0.19079 0.19090 0.19118 0.19482 Eigenvalues --- 0.19604 0.19828 0.19901 0.20097 0.20126 Eigenvalues --- 0.20279 0.20380 0.20655 0.20864 0.21096 Eigenvalues --- 0.21468 0.21631 0.21871 0.21934 0.21976 Eigenvalues --- 0.22289 0.22765 0.22982 0.23274 0.23342 Eigenvalues --- 0.23656 0.23791 0.23851 0.23974 0.24337 Eigenvalues --- 0.24450 0.24680 0.24744 0.25242 0.25299 Eigenvalues --- 0.25793 0.26503 0.26888 0.27127 0.27360 Eigenvalues --- 0.28024 0.28577 0.29410 0.29977 0.30147 Eigenvalues --- 0.30548 0.30665 0.30814 0.31292 0.31371 Eigenvalues --- 0.31613 0.31864 0.32198 0.32382 0.32635 Eigenvalues --- 0.32890 0.32931 0.33069 0.33321 0.33368 Eigenvalues --- 0.33457 0.33488 0.33572 0.33717 0.33748 Eigenvalues --- 0.33867 0.34127 0.34200 0.34415 0.34457 Eigenvalues --- 0.34491 0.34522 0.34602 0.34719 0.34779 Eigenvalues --- 0.34796 0.34810 0.35060 0.35269 0.35347 Eigenvalues --- 0.35536 0.35617 0.35681 0.35703 0.36260 Eigenvalues --- 0.36481 0.36506 0.36669 0.36837 0.36984 Eigenvalues --- 0.37712 0.37973 0.38193 0.38385 0.38470 Eigenvalues --- 0.38610 0.38880 0.38893 0.39413 0.39985 Eigenvalues --- 0.40301 0.40406 0.41135 0.43203 0.45157 Eigenvalues --- 0.47559 0.47997 0.48072 0.48918 0.49801 Eigenvalues --- 0.49904 0.50135 0.50221 0.50417 0.50491 Eigenvalues --- 0.50563 0.50690 0.51168 0.52881 0.54375 Eigenvalues --- 0.56626 0.70977 0.77563 0.84563 0.86101 Eigenvalues --- 0.88772 1.91798 2.55146 Angle between quadratic step and forces= 80.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00065467 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 4.71D-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 2.53930 0.00000 0.00000 -0.00002 -0.00002 2.53928 R2 2.58863 0.00000 0.00000 0.00008 0.00008 2.58871 R3 2.85631 -0.00001 0.00000 -0.00003 -0.00003 2.85628 R4 2.87817 0.00000 0.00000 0.00002 0.00002 2.87819 R5 2.06567 0.00000 0.00000 0.00001 0.00001 2.06569 R6 2.72111 0.00000 0.00000 -0.00002 -0.00002 2.72109 R7 2.64124 0.00001 0.00000 0.00000 0.00000 2.64124 R8 2.92669 0.00000 0.00000 0.00005 0.00005 2.92674 R9 2.07171 0.00000 0.00000 -0.00001 -0.00001 2.07171 R10 2.70881 0.00001 0.00000 0.00004 0.00004 2.70885 R11 2.84512 0.00000 0.00000 0.00002 0.00002 2.84514 R12 2.07700 0.00000 0.00000 -0.00005 -0.00005 2.07695 R13 2.69171 0.00000 0.00000 -0.00005 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0.00002 0.00002 2.91536 R33 2.06512 0.00000 0.00000 0.00000 0.00000 2.06511 R34 2.67839 0.00000 0.00000 -0.00001 -0.00001 2.67838 R35 2.89692 0.00000 0.00000 0.00000 0.00000 2.89692 R36 2.08455 0.00000 0.00000 -0.00001 -0.00001 2.08455 R37 2.67538 0.00000 0.00000 0.00003 0.00003 2.67541 R38 2.07014 0.00000 0.00000 0.00000 0.00000 2.07014 R39 2.74445 0.00000 0.00000 0.00000 0.00000 2.74445 R40 1.83585 0.00000 0.00000 0.00000 0.00000 1.83585 R41 1.83906 0.00000 0.00000 0.00001 0.00001 1.83907 R42 2.51200 -0.00001 0.00000 -0.00001 -0.00001 2.51199 R43 2.30451 0.00000 0.00000 0.00000 0.00000 2.30451 R44 2.73461 0.00000 0.00000 0.00000 0.00000 2.73461 R45 2.90980 0.00000 0.00000 0.00000 0.00000 2.90980 R46 2.07612 0.00000 0.00000 -0.00001 -0.00001 2.07611 R47 2.67078 0.00000 0.00000 0.00002 0.00002 2.67080 R48 2.90644 0.00000 0.00000 0.00001 0.00001 2.90644 R49 2.88819 0.00000 0.00000 0.00001 0.00001 2.88819 R50 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 R51 2.73662 0.00001 0.00000 0.00003 0.00003 2.73665 R52 2.63285 0.00000 0.00000 -0.00002 -0.00002 2.63283 R53 2.92485 0.00000 0.00000 -0.00002 -0.00002 2.92483 R54 2.07521 0.00000 0.00000 -0.00001 -0.00001 2.07520 R55 2.68383 0.00000 0.00000 0.00001 0.00001 2.68384 R56 2.91438 0.00001 0.00000 0.00003 0.00003 2.91441 R57 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 R58 2.66174 0.00000 0.00000 0.00000 0.00000 2.66174 R59 2.06362 -0.00001 0.00000 -0.00001 -0.00001 2.06361 R60 2.72919 0.00001 0.00000 0.00005 0.00005 2.72925 R61 1.83736 0.00000 0.00000 0.00001 0.00001 1.83737 R62 1.83573 0.00000 0.00000 0.00000 0.00000 1.83573 R63 2.49103 -0.00001 0.00000 -0.00005 -0.00005 2.49098 R64 2.32534 0.00001 0.00000 0.00001 0.00001 2.32535 R65 6.73129 0.00000 0.00000 0.00006 0.00006 6.73136 R66 2.76688 0.00001 0.00000 0.00005 0.00005 2.76693 R67 4.89553 0.00000 0.00000 -0.00019 -0.00019 4.89534 R68 2.05729 -0.00001 0.00000 -0.00002 -0.00002 2.05727 R69 2.05739 0.00000 0.00000 -0.00002 -0.00002 2.05737 R70 2.05895 0.00000 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H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 21 hours 16 minutes 20.4 seconds. File lengths (MBytes): RWF= 8210 Int= 0 D2E= 0 Chk= 64 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 23 09:54:57 2014.