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_input0817-190058/Gau-87267.inp -scrdir=/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0817-190058/ Entering Link 1 = /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe PID= 87268. 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_input0817-190058.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 09:55:07 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) ------------------------------------------------------ input0817.dat, no previous checkpoint file, 21/10/2014 ------------------------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 6 -2.80065 -0.89632 2.19366 6 -3.88822 -1.28631 0.11271 6 -5.22486 -1.48384 0.88819 6 -4.91803 -2.19846 2.23466 6 -3.67686 -1.64255 2.87958 1 -5.90667 -2.10878 0.25978 1 -5.77758 -2.05638 2.93756 1 -3.52256 -1.8573 3.94292 1 -3.5078 -2.28009 -0.26852 8 -2.88283 -0.59161 0.8535 8 -3.99082 -0.28803 -0.86447 8 -5.86566 -0.27358 1.22464 1 -6.13628 0.12914 0.41042 8 -4.7672 -3.57213 1.9329 1 -4.67105 -4.02476 2.75988 6 -1.5819 -0.2594 2.78895 8 -1.61354 0.93809 3.44735 8 -0.44051 -0.67014 2.75612 6 -2.81493 1.68159 3.45874 1 -3.64483 1.11116 3.89088 1 -2.56524 2.53335 4.09706 1 -3.08698 2.0238 2.45257 6 -2.8854 0.56596 -2.80304 6 -1.109 -0.75948 -1.88402 6 -1.62691 -2.02223 -2.61522 6 -3.18474 -1.93141 -2.72906 6 -3.78195 -0.57478 -2.24693 1 -2.87566 0.51404 -3.92041 1 -1.33292 -2.91143 -2.00063 1 -3.47961 -2.03259 -3.8057 1 -4.8108 -0.46899 -2.66854 1 -1.37339 -0.86745 -0.79974 8 -1.52253 0.47694 -2.41447 8 0.25729 -0.52797 -1.75909 8 -1.11905 -2.18201 -3.91514 1 -0.19302 -2.41312 -3.8143 8 -3.78916 -2.96208 -1.97725 1 -3.6844 -3.76555 -2.46995 6 -3.38725 1.95004 -2.36127 8 -4.45555 2.35866 -3.09753 8 -2.95611 2.67517 -1.48497 6 1.90751 1.06691 -2.53805 6 2.74195 -0.27174 -0.7231 6 3.17477 -1.33301 -1.78321 6 2.17571 -1.35081 -2.99172 6 1.10525 -0.22572 -2.8697 1 2.75733 1.15406 -3.26311 1 3.19623 -2.32916 -1.27266 1 2.73472 -1.18541 -3.94953 1 0.53689 -0.09909 -3.82196 1 1.86606 -0.65242 -0.12868 8 2.4771 1.02558 -1.23448 8 3.79322 0.1213 0.12203 8 4.43638 -1.07455 -2.35538 1 5.07332 -1.07559 -1.65292 8 1.4823 -2.579 -3.08843 1 2.12773 -3.24126 -3.29998 6 1.09949 2.36176 -2.67261 8 1.53158 3.37519 -1.85896 8 0.18728 2.58025 -3.44114 6 0.81407 4.59544 -1.85071 1 0.96848 5.14802 -2.78337 1 -0.26197 4.4602 -1.68071 1 1.2745 5.12322 -1.01058 6 4.33172 -0.66915 2.38576 6 6.02344 1.01753 2.58048 6 5.13512 2.0743 1.85136 6 3.63266 1.69605 1.98253 6 3.42468 0.22772 1.50189 1 4.00619 -0.53311 3.44978 1 5.43568 2.12001 0.77694 1 3.28352 1.78673 3.03922 1 2.35252 -0.08023 1.63486 1 7.08929 1.08231 2.26098 8 5.70849 -0.31931 2.25668 8 5.84598 1.14044 3.96188 1 6.57278 0.7124 4.39444 8 5.40752 3.37839 2.27983 1 5.18369 3.4411 3.20104 8 2.78381 2.60096 1.32593 1 3.13625 2.75215 0.4544 6 4.2333 -2.16612 2.07119 8 5.00129 -2.93023 2.89089 8 3.53152 -2.70186 1.23453 6 5.00818 -4.33246 2.70998 1 5.37207 -4.61247 1.71589 1 5.70958 -4.65931 3.48197 1 4.0177 -4.76756 2.87995 6 -5.0265 3.62614 -2.83782 1 -4.30766 4.43527 -3.00384 1 -5.83211 3.66939 -3.57536 1 -5.42956 3.68693 -1.82156 19 -0.3666 1.88408 0.43687 Add virtual bond connecting atoms K93 and H32 Dist= 6.01D+00. Add virtual bond connecting atoms K93 and O34 Dist= 6.28D+00. Add virtual bond connecting atoms K93 and O41 Dist= 6.27D+00. Add virtual bond connecting atoms K93 and O59 Dist= 6.30D+00. Add virtual bond connecting atoms K93 and H63 Dist= 6.30D+00. 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 09:55:07 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) 1.3398 estimate D2E/DX2 ! ! R2 R(1,10) 1.3768 estimate D2E/DX2 ! ! R3 R(1,16) 1.4985 estimate D2E/DX2 ! ! R4 R(2,3) 1.5579 estimate D2E/DX2 ! ! R5 R(2,9) 1.1303 estimate D2E/DX2 ! ! R6 R(2,10) 1.429 estimate D2E/DX2 ! ! R7 R(2,11) 1.4007 estimate D2E/DX2 ! ! R8 R(3,4) 1.5549 estimate D2E/DX2 ! ! R9 R(3,6) 1.1182 estimate D2E/DX2 ! ! R10 R(3,12) 1.4102 estimate D2E/DX2 ! ! R11 R(4,5) 1.5051 estimate D2E/DX2 ! ! R12 R(4,7) 1.1194 estimate D2E/DX2 ! ! R13 R(4,14) 1.4145 estimate D2E/DX2 ! ! R14 R(5,8) 1.0957 estimate D2E/DX2 ! ! R15 R(11,27) 1.4273 estimate D2E/DX2 ! ! R16 R(12,13) 0.9478 estimate D2E/DX2 ! ! R17 R(14,15) 0.9476 estimate D2E/DX2 ! ! R18 R(16,17) 1.3669 estimate D2E/DX2 ! ! R19 R(16,18) 1.2135 estimate D2E/DX2 ! ! R20 R(17,19) 1.4129 estimate D2E/DX2 ! ! R21 R(19,20) 1.0958 estimate D2E/DX2 ! ! R22 R(19,21) 1.0933 estimate D2E/DX2 ! ! R23 R(19,22) 1.097 estimate D2E/DX2 ! ! R24 R(23,27) 1.5538 estimate D2E/DX2 ! ! R25 R(23,28) 1.1186 estimate D2E/DX2 ! ! R26 R(23,33) 1.42 estimate D2E/DX2 ! ! R27 R(23,39) 1.5371 estimate D2E/DX2 ! ! R28 R(24,25) 1.5484 estimate D2E/DX2 ! ! R29 R(24,32) 1.1213 estimate D2E/DX2 ! ! R30 R(24,33) 1.4075 estimate D2E/DX2 ! ! R31 R(24,34) 1.3914 estimate D2E/DX2 ! ! R32 R(25,26) 1.5646 estimate D2E/DX2 ! ! R33 R(25,29) 1.1202 estimate D2E/DX2 ! ! R34 R(25,35) 1.4047 estimate D2E/DX2 ! ! R35 R(26,27) 1.5587 estimate D2E/DX2 ! ! R36 R(26,30) 1.1209 estimate D2E/DX2 ! ! R37 R(26,37) 1.4117 estimate D2E/DX2 ! ! R38 R(27,31) 1.1169 estimate D2E/DX2 ! ! R39 R(32,93) 3.1802 estimate D2E/DX2 ! ! R40 R(34,46) 1.4296 estimate D2E/DX2 ! ! R41 R(34,93) 3.3211 estimate D2E/DX2 ! ! R42 R(35,36) 0.9597 estimate D2E/DX2 ! ! R43 R(37,38) 0.9483 estimate D2E/DX2 ! ! R44 R(39,40) 1.3603 estimate D2E/DX2 ! ! R45 R(39,41) 1.2164 estimate D2E/DX2 ! ! R46 R(40,89) 1.4142 estimate D2E/DX2 ! ! R47 R(41,93) 3.3204 estimate D2E/DX2 ! ! R48 R(42,46) 1.5571 estimate D2E/DX2 ! ! R49 R(42,47) 1.1205 estimate D2E/DX2 ! ! R50 R(42,52) 1.4232 estimate D2E/DX2 ! ! R51 R(42,58) 1.5322 estimate D2E/DX2 ! ! R52 R(43,44) 1.5612 estimate D2E/DX2 ! ! R53 R(43,51) 1.1249 estimate D2E/DX2 ! ! R54 R(43,52) 1.4194 estimate D2E/DX2 ! ! R55 R(43,53) 1.405 estimate D2E/DX2 ! ! R56 R(44,45) 1.5681 estimate D2E/DX2 ! ! R57 R(44,48) 1.1196 estimate D2E/DX2 ! ! R58 R(44,54) 1.4092 estimate D2E/DX2 ! ! R59 R(45,46) 1.5578 estimate D2E/DX2 ! ! R60 R(45,49) 1.1213 estimate D2E/DX2 ! ! R61 R(45,56) 1.4137 estimate D2E/DX2 ! ! R62 R(46,50) 1.1162 estimate D2E/DX2 ! ! R63 R(53,69) 1.4322 estimate D2E/DX2 ! ! R64 R(54,55) 0.9482 estimate D2E/DX2 ! ! R65 R(56,57) 0.9486 estimate D2E/DX2 ! ! R66 R(58,59) 1.3696 estimate D2E/DX2 ! ! R67 R(58,60) 1.2126 estimate D2E/DX2 ! ! R68 R(59,61) 1.4156 estimate D2E/DX2 ! ! R69 R(59,93) 3.3313 estimate D2E/DX2 ! ! R70 R(61,62) 1.095 estimate D2E/DX2 ! ! R71 R(61,63) 1.0977 estimate D2E/DX2 ! ! R72 R(61,64) 1.0938 estimate D2E/DX2 ! ! R73 R(63,93) 3.3364 estimate D2E/DX2 ! ! R74 R(65,69) 1.5519 estimate D2E/DX2 ! ! R75 R(65,70) 1.121 estimate D2E/DX2 ! ! R76 R(65,75) 1.4264 estimate D2E/DX2 ! ! R77 R(65,82) 1.5328 estimate D2E/DX2 ! ! R78 R(66,67) 1.5612 estimate D2E/DX2 ! ! R79 R(66,74) 1.1146 estimate D2E/DX2 ! ! R80 R(66,75) 1.4111 estimate D2E/DX2 ! ! R81 R(66,76) 1.3982 estimate D2E/DX2 ! ! R82 R(67,68) 1.5549 estimate D2E/DX2 ! ! R83 R(67,71) 1.1166 estimate D2E/DX2 ! ! R84 R(67,78) 1.3994 estimate D2E/DX2 ! ! R85 R(68,69) 1.5589 estimate D2E/DX2 ! ! R86 R(68,72) 1.1166 estimate D2E/DX2 ! ! R87 R(68,80) 1.4038 estimate D2E/DX2 ! ! R88 R(69,73) 1.1234 estimate D2E/DX2 ! ! R89 R(76,77) 0.9479 estimate D2E/DX2 ! ! R90 R(78,79) 0.9501 estimate D2E/DX2 ! ! R91 R(80,81) 0.9522 estimate D2E/DX2 ! ! R92 R(82,83) 1.3585 estimate D2E/DX2 ! ! R93 R(82,84) 1.2164 estimate D2E/DX2 ! ! R94 R(83,85) 1.4139 estimate D2E/DX2 ! ! R95 R(85,86) 1.095 estimate D2E/DX2 ! ! R96 R(85,87) 1.0931 estimate D2E/DX2 ! ! R97 R(85,88) 1.0951 estimate D2E/DX2 ! ! R98 R(89,90) 1.095 estimate D2E/DX2 ! ! R99 R(89,91) 1.0931 estimate D2E/DX2 ! ! R100 R(89,92) 1.095 estimate D2E/DX2 ! ! A1 A(5,1,10) 125.6298 estimate D2E/DX2 ! ! A2 A(5,1,16) 124.4207 estimate D2E/DX2 ! ! A3 A(10,1,16) 109.9481 estimate D2E/DX2 ! ! A4 A(3,2,9) 110.1926 estimate D2E/DX2 ! ! A5 A(3,2,10) 114.0306 estimate D2E/DX2 ! ! A6 A(3,2,11) 112.0108 estimate D2E/DX2 ! ! A7 A(9,2,10) 111.4357 estimate D2E/DX2 ! ! A8 A(9,2,11) 114.5795 estimate D2E/DX2 ! ! A9 A(10,2,11) 93.825 estimate D2E/DX2 ! ! A10 A(2,3,4) 108.6635 estimate D2E/DX2 ! ! A11 A(2,3,6) 108.3173 estimate D2E/DX2 ! ! A12 A(2,3,12) 113.5681 estimate D2E/DX2 ! ! A13 A(4,3,6) 110.494 estimate D2E/DX2 ! ! A14 A(4,3,12) 106.1108 estimate D2E/DX2 ! ! A15 A(6,3,12) 109.6739 estimate D2E/DX2 ! ! A16 A(3,4,5) 111.3465 estimate D2E/DX2 ! ! A17 A(3,4,7) 109.5045 estimate D2E/DX2 ! ! A18 A(3,4,14) 106.4172 estimate D2E/DX2 ! ! A19 A(5,4,7) 108.4975 estimate D2E/DX2 ! ! A20 A(5,4,14) 111.2331 estimate D2E/DX2 ! ! A21 A(7,4,14) 109.8221 estimate D2E/DX2 ! ! A22 A(1,5,4) 121.7112 estimate D2E/DX2 ! ! A23 A(1,5,8) 120.9228 estimate D2E/DX2 ! ! A24 A(4,5,8) 117.358 estimate D2E/DX2 ! ! A25 A(1,10,2) 116.0392 estimate D2E/DX2 ! ! A26 A(2,11,27) 121.4553 estimate D2E/DX2 ! ! A27 A(3,12,13) 106.8244 estimate D2E/DX2 ! ! A28 A(4,14,15) 106.7683 estimate D2E/DX2 ! ! A29 A(1,16,17) 123.0169 estimate D2E/DX2 ! ! A30 A(1,16,18) 127.6178 estimate D2E/DX2 ! ! A31 A(17,16,18) 109.3494 estimate D2E/DX2 ! ! A32 A(16,17,19) 118.9842 estimate D2E/DX2 ! ! A33 A(17,19,20) 111.9134 estimate D2E/DX2 ! ! A34 A(17,19,21) 102.7374 estimate D2E/DX2 ! ! A35 A(17,19,22) 111.5689 estimate D2E/DX2 ! ! A36 A(20,19,21) 110.381 estimate D2E/DX2 ! ! A37 A(20,19,22) 109.6492 estimate D2E/DX2 ! ! A38 A(21,19,22) 110.4321 estimate D2E/DX2 ! ! A39 A(27,23,28) 109.1746 estimate D2E/DX2 ! ! A40 A(27,23,33) 114.1945 estimate D2E/DX2 ! ! A41 A(27,23,39) 111.7045 estimate D2E/DX2 ! ! A42 A(28,23,33) 105.1927 estimate D2E/DX2 ! ! A43 A(28,23,39) 109.3733 estimate D2E/DX2 ! ! A44 A(33,23,39) 106.9277 estimate D2E/DX2 ! ! A45 A(25,24,32) 107.4127 estimate D2E/DX2 ! ! A46 A(25,24,33) 116.1141 estimate D2E/DX2 ! ! A47 A(25,24,34) 120.4347 estimate D2E/DX2 ! ! A48 A(32,24,33) 112.3186 estimate D2E/DX2 ! ! A49 A(32,24,34) 99.2494 estimate D2E/DX2 ! ! A50 A(33,24,34) 100.1474 estimate D2E/DX2 ! ! A51 A(24,25,26) 108.6665 estimate D2E/DX2 ! ! A52 A(24,25,29) 107.4874 estimate D2E/DX2 ! ! A53 A(24,25,35) 114.1318 estimate D2E/DX2 ! ! A54 A(26,25,29) 110.3227 estimate D2E/DX2 ! ! A55 A(26,25,35) 107.4117 estimate D2E/DX2 ! ! A56 A(29,25,35) 108.8166 estimate D2E/DX2 ! ! A57 A(25,26,27) 114.1733 estimate D2E/DX2 ! ! A58 A(25,26,30) 109.0613 estimate D2E/DX2 ! ! A59 A(25,26,37) 110.192 estimate D2E/DX2 ! ! A60 A(27,26,30) 105.9555 estimate D2E/DX2 ! ! A61 A(27,26,37) 107.8588 estimate D2E/DX2 ! ! A62 A(30,26,37) 109.4514 estimate D2E/DX2 ! ! A63 A(11,27,23) 106.4754 estimate D2E/DX2 ! ! A64 A(11,27,26) 122.0422 estimate D2E/DX2 ! ! A65 A(11,27,31) 102.2279 estimate D2E/DX2 ! ! A66 A(23,27,26) 107.8904 estimate D2E/DX2 ! ! A67 A(23,27,31) 109.079 estimate D2E/DX2 ! ! A68 A(26,27,31) 108.5794 estimate D2E/DX2 ! ! A69 A(24,32,93) 102.5948 estimate D2E/DX2 ! ! A70 A(23,33,24) 116.1154 estimate D2E/DX2 ! ! A71 A(24,34,46) 123.2201 estimate D2E/DX2 ! ! A72 A(24,34,93) 89.7564 estimate D2E/DX2 ! ! A73 A(46,34,93) 118.1344 estimate D2E/DX2 ! ! A74 A(25,35,36) 106.2005 estimate D2E/DX2 ! ! A75 A(26,37,38) 107.1334 estimate D2E/DX2 ! ! A76 A(23,39,40) 111.7987 estimate D2E/DX2 ! ! A77 A(23,39,41) 128.9113 estimate D2E/DX2 ! ! A78 A(40,39,41) 119.2891 estimate D2E/DX2 ! ! A79 A(39,40,89) 119.1378 estimate D2E/DX2 ! ! A80 A(39,41,93) 123.461 estimate D2E/DX2 ! ! A81 A(46,42,47) 108.5125 estimate D2E/DX2 ! ! A82 A(46,42,52) 112.1596 estimate D2E/DX2 ! ! A83 A(46,42,58) 114.277 estimate D2E/DX2 ! ! A84 A(47,42,52) 106.9432 estimate D2E/DX2 ! ! A85 A(47,42,58) 106.1057 estimate D2E/DX2 ! ! A86 A(52,42,58) 108.4239 estimate D2E/DX2 ! ! A87 A(44,43,51) 110.1587 estimate D2E/DX2 ! ! A88 A(44,43,52) 115.3657 estimate D2E/DX2 ! ! A89 A(44,43,53) 113.0279 estimate D2E/DX2 ! ! A90 A(51,43,52) 110.7557 estimate D2E/DX2 ! ! A91 A(51,43,53) 111.0652 estimate D2E/DX2 ! ! A92 A(52,43,53) 95.7768 estimate D2E/DX2 ! ! A93 A(43,44,45) 110.757 estimate D2E/DX2 ! ! A94 A(43,44,48) 107.4872 estimate D2E/DX2 ! ! A95 A(43,44,54) 113.529 estimate D2E/DX2 ! ! A96 A(45,44,48) 110.7059 estimate D2E/DX2 ! ! A97 A(45,44,54) 105.0433 estimate D2E/DX2 ! ! A98 A(48,44,54) 109.3405 estimate D2E/DX2 ! ! A99 A(44,45,46) 111.6688 estimate D2E/DX2 ! ! A100 A(44,45,49) 109.8178 estimate D2E/DX2 ! ! A101 A(44,45,56) 112.0289 estimate D2E/DX2 ! ! A102 A(46,45,49) 107.6359 estimate D2E/DX2 ! ! A103 A(46,45,56) 107.2036 estimate D2E/DX2 ! ! A104 A(49,45,56) 108.3156 estimate D2E/DX2 ! ! A105 A(34,46,42) 108.4002 estimate D2E/DX2 ! ! A106 A(34,46,45) 108.4058 estimate D2E/DX2 ! ! A107 A(34,46,50) 112.6262 estimate D2E/DX2 ! ! A108 A(42,46,45) 105.2015 estimate D2E/DX2 ! ! A109 A(42,46,50) 110.4808 estimate D2E/DX2 ! ! A110 A(45,46,50) 111.4086 estimate D2E/DX2 ! ! A111 A(42,52,43) 115.5453 estimate D2E/DX2 ! ! A112 A(43,53,69) 114.0663 estimate D2E/DX2 ! ! A113 A(44,54,55) 107.4798 estimate D2E/DX2 ! ! A114 A(45,56,57) 106.7402 estimate D2E/DX2 ! ! A115 A(42,58,59) 114.0026 estimate D2E/DX2 ! ! A116 A(42,58,60) 127.2018 estimate D2E/DX2 ! ! A117 A(59,58,60) 118.7194 estimate D2E/DX2 ! ! A118 A(58,59,61) 118.7767 estimate D2E/DX2 ! ! A119 A(58,59,93) 84.1719 estimate D2E/DX2 ! ! A120 A(61,59,93) 95.3369 estimate D2E/DX2 ! ! A121 A(59,61,62) 111.0122 estimate D2E/DX2 ! ! A122 A(59,61,63) 113.051 estimate D2E/DX2 ! ! A123 A(59,61,64) 101.95 estimate D2E/DX2 ! ! A124 A(62,61,63) 109.4077 estimate D2E/DX2 ! ! A125 A(62,61,64) 110.5698 estimate D2E/DX2 ! ! A126 A(63,61,64) 110.6786 estimate D2E/DX2 ! ! A127 A(61,63,93) 102.9529 estimate D2E/DX2 ! ! A128 A(69,65,70) 107.5017 estimate D2E/DX2 ! ! A129 A(69,65,75) 111.769 estimate D2E/DX2 ! ! A130 A(69,65,82) 114.2041 estimate D2E/DX2 ! ! A131 A(70,65,75) 109.6595 estimate D2E/DX2 ! ! A132 A(70,65,82) 107.1377 estimate D2E/DX2 ! ! A133 A(75,65,82) 106.4356 estimate D2E/DX2 ! ! A134 A(67,66,74) 111.7707 estimate D2E/DX2 ! ! A135 A(67,66,75) 114.0225 estimate D2E/DX2 ! ! A136 A(67,66,76) 109.2501 estimate D2E/DX2 ! ! A137 A(74,66,75) 101.6963 estimate D2E/DX2 ! ! A138 A(74,66,76) 113.546 estimate D2E/DX2 ! ! A139 A(75,66,76) 106.3594 estimate D2E/DX2 ! ! A140 A(66,67,68) 110.2273 estimate D2E/DX2 ! ! A141 A(66,67,71) 108.8999 estimate D2E/DX2 ! ! A142 A(66,67,78) 112.1491 estimate D2E/DX2 ! ! A143 A(68,67,71) 110.5623 estimate D2E/DX2 ! ! A144 A(68,67,78) 112.8893 estimate D2E/DX2 ! ! A145 A(71,67,78) 101.7748 estimate D2E/DX2 ! ! A146 A(67,68,69) 109.3925 estimate D2E/DX2 ! ! A147 A(67,68,72) 111.2372 estimate D2E/DX2 ! ! A148 A(67,68,80) 112.8324 estimate D2E/DX2 ! ! A149 A(69,68,72) 109.0594 estimate D2E/DX2 ! ! A150 A(69,68,80) 112.4753 estimate D2E/DX2 ! ! A151 A(72,68,80) 101.6085 estimate D2E/DX2 ! ! A152 A(53,69,65) 110.8175 estimate D2E/DX2 ! ! A153 A(53,69,68) 109.4329 estimate D2E/DX2 ! ! A154 A(53,69,73) 109.8318 estimate D2E/DX2 ! ! A155 A(65,69,68) 106.9034 estimate D2E/DX2 ! ! A156 A(65,69,73) 109.3894 estimate D2E/DX2 ! ! A157 A(68,69,73) 110.4278 estimate D2E/DX2 ! ! A158 A(65,75,66) 115.2794 estimate D2E/DX2 ! ! A159 A(66,76,77) 108.2911 estimate D2E/DX2 ! ! A160 A(67,78,79) 108.2108 estimate D2E/DX2 ! ! A161 A(68,80,81) 107.8582 estimate D2E/DX2 ! ! A162 A(65,82,83) 112.903 estimate D2E/DX2 ! ! A163 A(65,82,84) 127.4704 estimate D2E/DX2 ! ! A164 A(83,82,84) 119.5681 estimate D2E/DX2 ! ! A165 A(82,83,85) 118.906 estimate D2E/DX2 ! ! A166 A(83,85,86) 111.8025 estimate D2E/DX2 ! ! A167 A(83,85,87) 102.0826 estimate D2E/DX2 ! ! A168 A(83,85,88) 111.7017 estimate D2E/DX2 ! ! A169 A(86,85,87) 110.577 estimate D2E/DX2 ! ! A170 A(86,85,88) 109.8691 estimate D2E/DX2 ! ! A171 A(87,85,88) 110.6066 estimate D2E/DX2 ! ! A172 A(40,89,90) 111.6783 estimate D2E/DX2 ! ! A173 A(40,89,91) 102.0698 estimate D2E/DX2 ! ! A174 A(40,89,92) 111.6428 estimate D2E/DX2 ! ! A175 A(90,89,91) 110.6277 estimate D2E/DX2 ! ! A176 A(90,89,92) 109.9588 estimate D2E/DX2 ! ! A177 A(91,89,92) 110.6556 estimate D2E/DX2 ! ! A178 A(32,93,34) 34.307 estimate D2E/DX2 ! ! A179 A(32,93,41) 74.5841 estimate D2E/DX2 ! ! A180 A(32,93,59) 107.4383 estimate D2E/DX2 ! ! A181 A(32,93,63) 115.5425 estimate D2E/DX2 ! ! A182 A(34,93,41) 86.3782 estimate D2E/DX2 ! ! A183 A(34,93,59) 76.2523 estimate D2E/DX2 ! ! A184 A(34,93,63) 97.7717 estimate D2E/DX2 ! ! A185 A(41,93,59) 86.4938 estimate D2E/DX2 ! ! A186 A(41,93,63) 58.2061 estimate D2E/DX2 ! ! A187 A(59,93,63) 36.7841 estimate D2E/DX2 ! ! D1 D(10,1,5,4) -2.5666 estimate D2E/DX2 ! ! D2 D(10,1,5,8) 178.4864 estimate D2E/DX2 ! ! D3 D(16,1,5,4) 176.9646 estimate D2E/DX2 ! ! D4 D(16,1,5,8) -1.9824 estimate D2E/DX2 ! ! D5 D(5,1,10,2) -9.05 estimate D2E/DX2 ! ! D6 D(16,1,10,2) 171.3614 estimate D2E/DX2 ! ! D7 D(5,1,16,17) -83.2075 estimate D2E/DX2 ! ! D8 D(5,1,16,18) 98.3977 estimate D2E/DX2 ! ! D9 D(10,1,16,17) 96.3871 estimate D2E/DX2 ! ! D10 D(10,1,16,18) -82.0077 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 71.0418 estimate D2E/DX2 ! ! D12 D(9,2,3,6) -49.0301 estimate D2E/DX2 ! ! D13 D(9,2,3,12) -171.125 estimate D2E/DX2 ! ! D14 D(10,2,3,4) -55.1382 estimate D2E/DX2 ! ! D15 D(10,2,3,6) -175.2101 estimate D2E/DX2 ! ! D16 D(10,2,3,12) 62.695 estimate D2E/DX2 ! ! D17 D(11,2,3,4) -160.1502 estimate D2E/DX2 ! ! D18 D(11,2,3,6) 79.7779 estimate D2E/DX2 ! ! D19 D(11,2,3,12) -42.317 estimate D2E/DX2 ! ! D20 D(3,2,10,1) 38.7339 estimate D2E/DX2 ! ! D21 D(9,2,10,1) -86.7922 estimate D2E/DX2 ! ! D22 D(11,2,10,1) 154.9062 estimate D2E/DX2 ! ! D23 D(3,2,11,27) -119.2691 estimate D2E/DX2 ! ! D24 D(9,2,11,27) 7.1948 estimate D2E/DX2 ! ! D25 D(10,2,11,27) 122.8752 estimate D2E/DX2 ! ! D26 D(2,3,4,5) 41.8275 estimate D2E/DX2 ! ! D27 D(2,3,4,7) 161.8142 estimate D2E/DX2 ! ! D28 D(2,3,4,14) -79.5395 estimate D2E/DX2 ! ! D29 D(6,3,4,5) 160.538 estimate D2E/DX2 ! ! D30 D(6,3,4,7) -79.4753 estimate D2E/DX2 ! ! D31 D(6,3,4,14) 39.171 estimate D2E/DX2 ! ! D32 D(12,3,4,5) -80.6417 estimate D2E/DX2 ! ! D33 D(12,3,4,7) 39.345 estimate D2E/DX2 ! ! D34 D(12,3,4,14) 157.9913 estimate D2E/DX2 ! ! D35 D(2,3,12,13) 66.329 estimate D2E/DX2 ! ! D36 D(4,3,12,13) -174.3696 estimate D2E/DX2 ! ! D37 D(6,3,12,13) -55.0103 estimate D2E/DX2 ! ! D38 D(3,4,5,1) -16.0195 estimate D2E/DX2 ! ! D39 D(3,4,5,8) 162.9634 estimate D2E/DX2 ! ! D40 D(7,4,5,1) -136.6001 estimate D2E/DX2 ! ! D41 D(7,4,5,8) 42.3829 estimate D2E/DX2 ! ! D42 D(14,4,5,1) 102.4959 estimate D2E/DX2 ! ! D43 D(14,4,5,8) -78.5211 estimate D2E/DX2 ! ! D44 D(3,4,14,15) -174.1626 estimate D2E/DX2 ! ! D45 D(5,4,14,15) 64.398 estimate D2E/DX2 ! ! D46 D(7,4,14,15) -55.7251 estimate D2E/DX2 ! ! D47 D(2,11,27,23) -135.4199 estimate D2E/DX2 ! ! D48 D(2,11,27,26) -11.1543 estimate D2E/DX2 ! ! D49 D(2,11,27,31) 110.1946 estimate D2E/DX2 ! ! D50 D(1,16,17,19) -6.5233 estimate D2E/DX2 ! ! D51 D(18,16,17,19) 172.1291 estimate D2E/DX2 ! ! D52 D(16,17,19,20) 58.0557 estimate D2E/DX2 ! ! D53 D(16,17,19,21) 176.4662 estimate D2E/DX2 ! ! D54 D(16,17,19,22) -65.226 estimate D2E/DX2 ! ! D55 D(28,23,27,11) -167.7109 estimate D2E/DX2 ! ! D56 D(28,23,27,26) 59.6918 estimate D2E/DX2 ! ! D57 D(28,23,27,31) -58.0778 estimate D2E/DX2 ! ! D58 D(33,23,27,11) 74.8749 estimate D2E/DX2 ! ! D59 D(33,23,27,26) -57.7224 estimate D2E/DX2 ! ! D60 D(33,23,27,31) -175.492 estimate D2E/DX2 ! ! D61 D(39,23,27,11) -46.6185 estimate D2E/DX2 ! ! D62 D(39,23,27,26) -179.2158 estimate D2E/DX2 ! ! D63 D(39,23,27,31) 63.0146 estimate D2E/DX2 ! ! D64 D(27,23,33,24) 15.1238 estimate D2E/DX2 ! ! D65 D(28,23,33,24) -104.5545 estimate D2E/DX2 ! ! D66 D(39,23,33,24) 139.217 estimate D2E/DX2 ! ! D67 D(27,23,39,40) -78.2125 estimate D2E/DX2 ! ! D68 D(27,23,39,41) 102.1406 estimate D2E/DX2 ! ! D69 D(28,23,39,40) 42.7644 estimate D2E/DX2 ! ! D70 D(28,23,39,41) -136.8825 estimate D2E/DX2 ! ! D71 D(33,23,39,40) 156.18 estimate D2E/DX2 ! ! D72 D(33,23,39,41) -23.4669 estimate D2E/DX2 ! ! D73 D(32,24,25,26) 73.6419 estimate D2E/DX2 ! ! D74 D(32,24,25,29) -45.7506 estimate D2E/DX2 ! ! D75 D(32,24,25,35) -166.5273 estimate D2E/DX2 ! ! D76 D(33,24,25,26) -53.012 estimate D2E/DX2 ! ! D77 D(33,24,25,29) -172.4045 estimate D2E/DX2 ! ! D78 D(33,24,25,35) 66.8188 estimate D2E/DX2 ! ! D79 D(34,24,25,26) -174.0472 estimate D2E/DX2 ! ! D80 D(34,24,25,29) 66.5602 estimate D2E/DX2 ! ! D81 D(34,24,25,35) -54.2165 estimate D2E/DX2 ! ! D82 D(25,24,32,93) -176.9292 estimate D2E/DX2 ! ! D83 D(33,24,32,93) -48.0706 estimate D2E/DX2 ! ! D84 D(34,24,32,93) 56.9881 estimate D2E/DX2 ! ! D85 D(25,24,33,23) 42.6621 estimate D2E/DX2 ! ! D86 D(32,24,33,23) -81.497 estimate D2E/DX2 ! ! D87 D(34,24,33,23) 174.0265 estimate D2E/DX2 ! ! D88 D(25,24,34,46) 67.7125 estimate D2E/DX2 ! ! D89 D(25,24,34,93) -168.1709 estimate D2E/DX2 ! ! D90 D(32,24,34,46) -175.7153 estimate D2E/DX2 ! ! D91 D(32,24,34,93) -51.5986 estimate D2E/DX2 ! ! D92 D(33,24,34,46) -60.8795 estimate D2E/DX2 ! ! D93 D(33,24,34,93) 63.2372 estimate D2E/DX2 ! ! D94 D(24,25,26,27) 6.486 estimate D2E/DX2 ! ! D95 D(24,25,26,30) 124.7727 estimate D2E/DX2 ! ! D96 D(24,25,26,37) -115.0636 estimate D2E/DX2 ! ! D97 D(29,25,26,27) 124.0898 estimate D2E/DX2 ! ! D98 D(29,25,26,30) -117.6235 estimate D2E/DX2 ! ! D99 D(29,25,26,37) 2.5402 estimate D2E/DX2 ! ! D100 D(35,25,26,27) -117.4457 estimate D2E/DX2 ! ! D101 D(35,25,26,30) 0.841 estimate D2E/DX2 ! ! D102 D(35,25,26,37) 121.0047 estimate D2E/DX2 ! ! D103 D(24,25,35,36) 70.6735 estimate D2E/DX2 ! ! D104 D(26,25,35,36) -168.7931 estimate D2E/DX2 ! ! D105 D(29,25,35,36) -49.3606 estimate D2E/DX2 ! ! D106 D(25,26,27,11) -80.2946 estimate D2E/DX2 ! ! D107 D(25,26,27,23) 43.3208 estimate D2E/DX2 ! ! D108 D(25,26,27,31) 161.4118 estimate D2E/DX2 ! ! D109 D(30,26,27,11) 159.6627 estimate D2E/DX2 ! ! D110 D(30,26,27,23) -76.7218 estimate D2E/DX2 ! ! D111 D(30,26,27,31) 41.3692 estimate D2E/DX2 ! ! D112 D(37,26,27,11) 42.5333 estimate D2E/DX2 ! ! D113 D(37,26,27,23) 166.1488 estimate D2E/DX2 ! ! D114 D(37,26,27,31) -75.7603 estimate D2E/DX2 ! ! D115 D(25,26,37,38) -75.5991 estimate D2E/DX2 ! ! D116 D(27,26,37,38) 159.1684 estimate D2E/DX2 ! ! D117 D(30,26,37,38) 44.3289 estimate D2E/DX2 ! ! D118 D(24,32,93,34) -37.9675 estimate D2E/DX2 ! ! D119 D(24,32,93,41) 68.7624 estimate D2E/DX2 ! ! D120 D(24,32,93,59) -12.4303 estimate D2E/DX2 ! ! D121 D(24,32,93,63) 26.2815 estimate D2E/DX2 ! ! D122 D(24,34,46,42) 128.1417 estimate D2E/DX2 ! ! D123 D(24,34,46,45) -118.1588 estimate D2E/DX2 ! ! D124 D(24,34,46,50) 5.5843 estimate D2E/DX2 ! ! D125 D(93,34,46,42) 17.9955 estimate D2E/DX2 ! ! D126 D(93,34,46,45) 131.6949 estimate D2E/DX2 ! ! D127 D(93,34,46,50) -104.5619 estimate D2E/DX2 ! ! D128 D(24,34,93,32) 28.9373 estimate D2E/DX2 ! ! D129 D(24,34,93,41) -38.7408 estimate D2E/DX2 ! ! D130 D(24,34,93,59) -126.0125 estimate D2E/DX2 ! ! D131 D(24,34,93,63) -95.9583 estimate D2E/DX2 ! ! D132 D(46,34,93,32) 157.1801 estimate D2E/DX2 ! ! D133 D(46,34,93,41) 89.502 estimate D2E/DX2 ! ! D134 D(46,34,93,59) 2.2304 estimate D2E/DX2 ! ! D135 D(46,34,93,63) 32.2845 estimate D2E/DX2 ! ! D136 D(23,39,40,89) -178.7848 estimate D2E/DX2 ! ! D137 D(41,39,40,89) 0.9002 estimate D2E/DX2 ! ! D138 D(23,39,41,93) -0.4772 estimate D2E/DX2 ! ! D139 D(40,39,41,93) 179.8988 estimate D2E/DX2 ! ! D140 D(39,40,89,90) 61.17 estimate D2E/DX2 ! ! D141 D(39,40,89,91) 179.3782 estimate D2E/DX2 ! ! D142 D(39,40,89,92) -62.3972 estimate D2E/DX2 ! ! D143 D(39,41,93,32) -18.7533 estimate D2E/DX2 ! ! D144 D(39,41,93,34) 13.9883 estimate D2E/DX2 ! ! D145 D(39,41,93,59) 90.4149 estimate D2E/DX2 ! ! D146 D(39,41,93,63) 115.4464 estimate D2E/DX2 ! ! D147 D(47,42,46,34) 164.914 estimate D2E/DX2 ! ! D148 D(47,42,46,45) 49.1152 estimate D2E/DX2 ! ! D149 D(47,42,46,50) -71.2337 estimate D2E/DX2 ! ! D150 D(52,42,46,34) 46.9961 estimate D2E/DX2 ! ! D151 D(52,42,46,45) -68.8028 estimate D2E/DX2 ! ! D152 D(52,42,46,50) 170.8483 estimate D2E/DX2 ! ! D153 D(58,42,46,34) -76.9248 estimate D2E/DX2 ! ! D154 D(58,42,46,45) 167.2763 estimate D2E/DX2 ! ! D155 D(58,42,46,50) 46.9274 estimate D2E/DX2 ! ! D156 D(46,42,52,43) 26.3878 estimate D2E/DX2 ! ! D157 D(47,42,52,43) -92.4587 estimate D2E/DX2 ! ! D158 D(58,42,52,43) 153.5154 estimate D2E/DX2 ! ! D159 D(46,42,58,59) 152.1249 estimate D2E/DX2 ! ! D160 D(46,42,58,60) -31.1184 estimate D2E/DX2 ! ! D161 D(47,42,58,59) -88.3518 estimate D2E/DX2 ! ! D162 D(47,42,58,60) 88.4048 estimate D2E/DX2 ! ! D163 D(52,42,58,59) 26.2243 estimate D2E/DX2 ! ! D164 D(52,42,58,60) -157.019 estimate D2E/DX2 ! ! D165 D(51,43,44,45) 75.8353 estimate D2E/DX2 ! ! D166 D(51,43,44,48) -45.2184 estimate D2E/DX2 ! ! D167 D(51,43,44,54) -166.2757 estimate D2E/DX2 ! ! D168 D(52,43,44,45) -50.452 estimate D2E/DX2 ! ! D169 D(52,43,44,48) -171.5058 estimate D2E/DX2 ! ! D170 D(52,43,44,54) 67.437 estimate D2E/DX2 ! ! D171 D(53,43,44,45) -159.2695 estimate D2E/DX2 ! ! D172 D(53,43,44,48) 79.6768 estimate D2E/DX2 ! ! D173 D(53,43,44,54) -41.3805 estimate D2E/DX2 ! ! D174 D(44,43,52,42) 33.986 estimate D2E/DX2 ! ! D175 D(51,43,52,42) -91.9962 estimate D2E/DX2 ! ! D176 D(53,43,52,42) 152.8734 estimate D2E/DX2 ! ! D177 D(44,43,53,69) -137.1973 estimate D2E/DX2 ! ! D178 D(51,43,53,69) -12.7955 estimate D2E/DX2 ! ! D179 D(52,43,53,69) 102.0813 estimate D2E/DX2 ! ! D180 D(43,44,45,46) 5.1421 estimate D2E/DX2 ! ! D181 D(43,44,45,49) 124.4636 estimate D2E/DX2 ! ! D182 D(43,44,45,56) -115.1285 estimate D2E/DX2 ! ! D183 D(48,44,45,46) 124.2726 estimate D2E/DX2 ! ! D184 D(48,44,45,49) -116.4059 estimate D2E/DX2 ! ! D185 D(48,44,45,56) 4.002 estimate D2E/DX2 ! ! D186 D(54,44,45,46) -117.8099 estimate D2E/DX2 ! ! D187 D(54,44,45,49) 1.5117 estimate D2E/DX2 ! ! D188 D(54,44,45,56) 121.9196 estimate D2E/DX2 ! ! D189 D(43,44,54,55) 60.0968 estimate D2E/DX2 ! ! D190 D(45,44,54,55) -178.7531 estimate D2E/DX2 ! ! D191 D(48,44,54,55) -59.9144 estimate D2E/DX2 ! ! D192 D(44,45,46,34) -67.6719 estimate D2E/DX2 ! ! D193 D(44,45,46,42) 48.1231 estimate D2E/DX2 ! ! D194 D(44,45,46,50) 167.8579 estimate D2E/DX2 ! ! D195 D(49,45,46,34) 171.7234 estimate D2E/DX2 ! ! D196 D(49,45,46,42) -72.4816 estimate D2E/DX2 ! ! D197 D(49,45,46,50) 47.2532 estimate D2E/DX2 ! ! D198 D(56,45,46,34) 55.3881 estimate D2E/DX2 ! ! D199 D(56,45,46,42) 171.1831 estimate D2E/DX2 ! ! D200 D(56,45,46,50) -69.0821 estimate D2E/DX2 ! ! D201 D(44,45,56,57) -65.9535 estimate D2E/DX2 ! ! D202 D(46,45,56,57) 171.2093 estimate D2E/DX2 ! ! D203 D(49,45,56,57) 55.3239 estimate D2E/DX2 ! ! D204 D(43,53,69,65) 123.6845 estimate D2E/DX2 ! ! D205 D(43,53,69,68) -118.6702 estimate D2E/DX2 ! ! D206 D(43,53,69,73) 2.7078 estimate D2E/DX2 ! ! D207 D(42,58,59,61) -176.7739 estimate D2E/DX2 ! ! D208 D(42,58,59,93) -83.873 estimate D2E/DX2 ! ! D209 D(60,58,59,61) 6.1716 estimate D2E/DX2 ! ! D210 D(60,58,59,93) 99.0725 estimate D2E/DX2 ! ! D211 D(58,59,61,62) -71.4187 estimate D2E/DX2 ! ! D212 D(58,59,61,63) 51.9684 estimate D2E/DX2 ! ! D213 D(58,59,61,64) 170.8058 estimate D2E/DX2 ! ! D214 D(93,59,61,62) -157.689 estimate D2E/DX2 ! ! D215 D(93,59,61,63) -34.302 estimate D2E/DX2 ! ! D216 D(93,59,61,64) 84.5355 estimate D2E/DX2 ! ! D217 D(58,59,93,32) 7.6496 estimate D2E/DX2 ! ! D218 D(58,59,93,34) 22.1356 estimate D2E/DX2 ! ! D219 D(58,59,93,41) -64.989 estimate D2E/DX2 ! ! D220 D(58,59,93,63) -101.9004 estimate D2E/DX2 ! ! D221 D(61,59,93,32) 126.1048 estimate D2E/DX2 ! ! D222 D(61,59,93,34) 140.5908 estimate D2E/DX2 ! ! D223 D(61,59,93,41) 53.4662 estimate D2E/DX2 ! ! D224 D(61,59,93,63) 16.5547 estimate D2E/DX2 ! ! D225 D(59,61,63,93) 35.091 estimate D2E/DX2 ! ! D226 D(62,61,63,93) 159.3595 estimate D2E/DX2 ! ! D227 D(64,61,63,93) -78.5579 estimate D2E/DX2 ! ! D228 D(61,63,93,32) -107.2013 estimate D2E/DX2 ! ! D229 D(61,63,93,34) -76.3801 estimate D2E/DX2 ! ! D230 D(61,63,93,41) -157.1958 estimate D2E/DX2 ! ! D231 D(61,63,93,59) -22.0484 estimate D2E/DX2 ! ! D232 D(70,65,69,53) 179.2237 estimate D2E/DX2 ! ! D233 D(70,65,69,68) 60.0438 estimate D2E/DX2 ! ! D234 D(70,65,69,73) -59.5385 estimate D2E/DX2 ! ! D235 D(75,65,69,53) 58.8409 estimate D2E/DX2 ! ! D236 D(75,65,69,68) -60.339 estimate D2E/DX2 ! ! D237 D(75,65,69,73) -179.9213 estimate D2E/DX2 ! ! D238 D(82,65,69,53) -62.0587 estimate D2E/DX2 ! ! D239 D(82,65,69,68) 178.7614 estimate D2E/DX2 ! ! D240 D(82,65,69,73) 59.1792 estimate D2E/DX2 ! ! D241 D(69,65,75,66) 58.0213 estimate D2E/DX2 ! ! D242 D(70,65,75,66) -61.0921 estimate D2E/DX2 ! ! D243 D(82,65,75,66) -176.663 estimate D2E/DX2 ! ! D244 D(69,65,82,83) -177.8027 estimate D2E/DX2 ! ! D245 D(69,65,82,84) -0.6266 estimate D2E/DX2 ! ! D246 D(70,65,82,83) -58.8788 estimate D2E/DX2 ! ! D247 D(70,65,82,84) 118.2973 estimate D2E/DX2 ! ! D248 D(75,65,82,83) 58.3809 estimate D2E/DX2 ! ! D249 D(75,65,82,84) -124.443 estimate D2E/DX2 ! ! D250 D(74,66,67,68) 163.1779 estimate D2E/DX2 ! ! D251 D(74,66,67,71) 41.7251 estimate D2E/DX2 ! ! D252 D(74,66,67,78) -70.129 estimate D2E/DX2 ! ! D253 D(75,66,67,68) 48.5328 estimate D2E/DX2 ! ! D254 D(75,66,67,71) -72.92 estimate D2E/DX2 ! ! D255 D(75,66,67,78) 175.2259 estimate D2E/DX2 ! ! D256 D(76,66,67,68) -70.3016 estimate D2E/DX2 ! ! D257 D(76,66,67,71) 168.2456 estimate D2E/DX2 ! ! D258 D(76,66,67,78) 56.3915 estimate D2E/DX2 ! ! D259 D(67,66,75,65) -51.4452 estimate D2E/DX2 ! ! D260 D(74,66,75,65) -171.9056 estimate D2E/DX2 ! ! D261 D(76,66,75,65) 69.0203 estimate D2E/DX2 ! ! D262 D(67,66,76,77) -161.7982 estimate D2E/DX2 ! ! D263 D(74,66,76,77) -36.2973 estimate D2E/DX2 ! ! D264 D(75,66,76,77) 74.7036 estimate D2E/DX2 ! ! D265 D(66,67,68,69) -53.0179 estimate D2E/DX2 ! ! D266 D(66,67,68,72) 67.5268 estimate D2E/DX2 ! ! D267 D(66,67,68,80) -179.0287 estimate D2E/DX2 ! ! D268 D(71,67,68,69) 67.4408 estimate D2E/DX2 ! ! D269 D(71,67,68,72) -172.0145 estimate D2E/DX2 ! ! D270 D(71,67,68,80) -58.5701 estimate D2E/DX2 ! ! D271 D(78,67,68,69) -179.2961 estimate D2E/DX2 ! ! D272 D(78,67,68,72) -58.7514 estimate D2E/DX2 ! ! D273 D(78,67,68,80) 54.6931 estimate D2E/DX2 ! ! D274 D(66,67,78,79) -63.5476 estimate D2E/DX2 ! ! D275 D(68,67,78,79) 61.6961 estimate D2E/DX2 ! ! D276 D(71,67,78,79) -179.785 estimate D2E/DX2 ! ! D277 D(67,68,69,53) -61.6556 estimate D2E/DX2 ! ! D278 D(67,68,69,65) 58.4165 estimate D2E/DX2 ! ! D279 D(67,68,69,73) 177.3271 estimate D2E/DX2 ! ! D280 D(72,68,69,53) 176.4804 estimate D2E/DX2 ! ! D281 D(72,68,69,65) -63.4475 estimate D2E/DX2 ! ! D282 D(72,68,69,73) 55.4631 estimate D2E/DX2 ! ! D283 D(80,68,69,53) 64.5595 estimate D2E/DX2 ! ! D284 D(80,68,69,65) -175.3683 estimate D2E/DX2 ! ! D285 D(80,68,69,73) -56.4578 estimate D2E/DX2 ! ! D286 D(67,68,80,81) 47.5142 estimate D2E/DX2 ! ! D287 D(69,68,80,81) -76.823 estimate D2E/DX2 ! ! D288 D(72,68,80,81) 166.7053 estimate D2E/DX2 ! ! D289 D(65,82,83,85) -179.8531 estimate D2E/DX2 ! ! D290 D(84,82,83,85) 2.7236 estimate D2E/DX2 ! ! D291 D(82,83,85,86) 60.875 estimate D2E/DX2 ! ! D292 D(82,83,85,87) 179.0879 estimate D2E/DX2 ! ! D293 D(82,83,85,88) -62.7107 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 558 maximum allowed number of steps= 558. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 09:55:07 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 -2.800645 -0.896322 2.193663 2 6 0 -3.888216 -1.286314 0.112710 3 6 0 -5.224856 -1.483835 0.888186 4 6 0 -4.918027 -2.198462 2.234659 5 6 0 -3.676860 -1.642549 2.879580 6 1 0 -5.906675 -2.108778 0.259778 7 1 0 -5.777580 -2.056376 2.937556 8 1 0 -3.522560 -1.857298 3.942918 9 1 0 -3.507798 -2.280086 -0.268522 10 8 0 -2.882831 -0.591614 0.853495 11 8 0 -3.990817 -0.288033 -0.864471 12 8 0 -5.865662 -0.273580 1.224643 13 1 0 -6.136280 0.129143 0.410424 14 8 0 -4.767198 -3.572130 1.932898 15 1 0 -4.671055 -4.024761 2.759882 16 6 0 -1.581897 -0.259398 2.788951 17 8 0 -1.613543 0.938087 3.447352 18 8 0 -0.440505 -0.670136 2.756121 19 6 0 -2.814934 1.681588 3.458741 20 1 0 -3.644829 1.111157 3.890880 21 1 0 -2.565245 2.533351 4.097064 22 1 0 -3.086981 2.023803 2.452566 23 6 0 -2.885399 0.565961 -2.803038 24 6 0 -1.108998 -0.759475 -1.884024 25 6 0 -1.626912 -2.022232 -2.615217 26 6 0 -3.184744 -1.931408 -2.729063 27 6 0 -3.781953 -0.574783 -2.246930 28 1 0 -2.875655 0.514041 -3.920408 29 1 0 -1.332924 -2.911426 -2.000634 30 1 0 -3.479609 -2.032594 -3.805696 31 1 0 -4.810801 -0.468990 -2.668538 32 1 0 -1.373386 -0.867453 -0.799744 33 8 0 -1.522525 0.476942 -2.414472 34 8 0 0.257286 -0.527970 -1.759086 35 8 0 -1.119053 -2.182011 -3.915139 36 1 0 -0.193021 -2.413122 -3.814303 37 8 0 -3.789164 -2.962078 -1.977251 38 1 0 -3.684398 -3.765553 -2.469946 39 6 0 -3.387248 1.950035 -2.361268 40 8 0 -4.455548 2.358659 -3.097528 41 8 0 -2.956112 2.675165 -1.484972 42 6 0 1.907509 1.066912 -2.538052 43 6 0 2.741952 -0.271739 -0.723100 44 6 0 3.174766 -1.333010 -1.783208 45 6 0 2.175714 -1.350809 -2.991723 46 6 0 1.105254 -0.225716 -2.869698 47 1 0 2.757333 1.154060 -3.263112 48 1 0 3.196234 -2.329158 -1.272656 49 1 0 2.734721 -1.185409 -3.949528 50 1 0 0.536888 -0.099093 -3.821963 51 1 0 1.866056 -0.652419 -0.128679 52 8 0 2.477096 1.025577 -1.234475 53 8 0 3.793223 0.121296 0.122026 54 8 0 4.436382 -1.074548 -2.355379 55 1 0 5.073317 -1.075587 -1.652915 56 8 0 1.482299 -2.578999 -3.088430 57 1 0 2.127733 -3.241260 -3.299976 58 6 0 1.099493 2.361764 -2.672612 59 8 0 1.531579 3.375186 -1.858959 60 8 0 0.187275 2.580245 -3.441137 61 6 0 0.814071 4.595435 -1.850707 62 1 0 0.968478 5.148023 -2.783372 63 1 0 -0.261966 4.460203 -1.680709 64 1 0 1.274503 5.123220 -1.010581 65 6 0 4.331721 -0.669150 2.385762 66 6 0 6.023444 1.017534 2.580479 67 6 0 5.135116 2.074302 1.851363 68 6 0 3.632662 1.696051 1.982528 69 6 0 3.424677 0.227716 1.501891 70 1 0 4.006189 -0.533106 3.449777 71 1 0 5.435678 2.120008 0.776937 72 1 0 3.283516 1.786725 3.039223 73 1 0 2.352523 -0.080231 1.634859 74 1 0 7.089290 1.082315 2.260976 75 8 0 5.708488 -0.319306 2.256680 76 8 0 5.845981 1.140435 3.961883 77 1 0 6.572776 0.712403 4.394442 78 8 0 5.407517 3.378393 2.279830 79 1 0 5.183688 3.441102 3.201044 80 8 0 2.783810 2.600960 1.325932 81 1 0 3.136245 2.752148 0.454398 82 6 0 4.233296 -2.166122 2.071189 83 8 0 5.001285 -2.930234 2.890894 84 8 0 3.531515 -2.701860 1.234528 85 6 0 5.008180 -4.332456 2.709975 86 1 0 5.372069 -4.612475 1.715893 87 1 0 5.709582 -4.659312 3.481972 88 1 0 4.017698 -4.767561 2.879949 89 6 0 -5.026504 3.626137 -2.837819 90 1 0 -4.307661 4.435270 -3.003835 91 1 0 -5.832112 3.669388 -3.575361 92 1 0 -5.429557 3.686928 -1.821561 93 19 0 -0.366601 1.884079 0.436870 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0699270 0.0376025 0.0346658 Leave Link 202 at Thu Oct 23 09:55:07 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9243.3161556145 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 09:55:08 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= 9.86D-04 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= 785 786 792 792 795 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 09:55:10 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 09:55:11 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= -3495.74610735517 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Thu Oct 23 09:55:28 2014, MaxMem= 1048576000 cpu: 138.4 (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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3494.94121440091 DIIS: error= 1.46D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3494.94121440091 IErMin= 1 ErrMin= 1.46D-02 ErrMax= 1.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D+00 BMatP= 1.38D+00 IDIUse=3 WtCom= 8.54D-01 WtEn= 1.46D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.145 Goal= None Shift= 0.000 GapD= 0.145 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.75D-03 MaxDP=2.05D-01 OVMax= 2.29D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 1.37D-03 CP: 9.95D-01 E= -3495.19992153015 Delta-E= -0.258707129242 Rises=F Damp=T DIIS: error= 6.24D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3495.19992153015 IErMin= 2 ErrMin= 6.24D-03 ErrMax= 6.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-01 BMatP= 1.38D+00 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.24D-02 Coeff-Com: 0.223D+00 0.777D+00 Coeff-En: 0.365D+00 0.635D+00 Coeff: 0.231D+00 0.769D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=8.29D-04 MaxDP=6.54D-02 DE=-2.59D-01 OVMax= 2.02D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 7.34D-04 CP: 9.91D-01 7.21D-01 E= -3495.85546022783 Delta-E= -0.655538697672 Rises=F Damp=F DIIS: error= 6.19D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3495.85546022783 IErMin= 3 ErrMin= 6.19D-03 ErrMax= 6.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-01 BMatP= 2.18D-01 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.19D-02 Coeff-Com: 0.654D-01 0.455D+00 0.480D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.614D-01 0.426D+00 0.512D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=5.21D-04 MaxDP=5.76D-02 DE=-6.56D-01 OVMax= 1.00D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 3.12D-04 CP: 9.93D-01 7.91D-01 4.48D-01 E= -3495.95758435390 Delta-E= -0.102124126070 Rises=F Damp=F DIIS: error= 3.19D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3495.95758435390 IErMin= 4 ErrMin= 3.19D-03 ErrMax= 3.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-02 BMatP= 1.54D-01 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.19D-02 Coeff-Com: 0.338D-02 0.132D+00 0.334D+00 0.530D+00 Coeff-En: 0.000D+00 0.000D+00 0.196D+00 0.804D+00 Coeff: 0.327D-02 0.128D+00 0.329D+00 0.539D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.96D-04 MaxDP=2.28D-02 DE=-1.02D-01 OVMax= 3.86D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.03D-04 CP: 9.93D-01 7.80D-01 5.57D-01 5.34D-01 E= -3495.98157906157 Delta-E= -0.023994707670 Rises=F Damp=F DIIS: error= 9.24D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3495.98157906157 IErMin= 5 ErrMin= 9.24D-04 ErrMax= 9.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-03 BMatP= 3.44D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.24D-03 Coeff-Com: -0.205D-02 0.289D-01 0.133D+00 0.306D+00 0.534D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.207D-01 0.979D+00 Coeff: -0.203D-02 0.287D-01 0.132D+00 0.304D+00 0.538D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=6.27D-05 MaxDP=5.55D-03 DE=-2.40D-02 OVMax= 1.14D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 3.05D-05 CP: 9.93D-01 7.82D-01 5.70D-01 5.97D-01 5.16D-01 E= -3495.98360586166 Delta-E= -0.002026800094 Rises=F Damp=F DIIS: error= 2.66D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3495.98360586166 IErMin= 6 ErrMin= 2.66D-04 ErrMax= 2.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-04 BMatP= 2.60D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.66D-03 Coeff-Com: -0.128D-02 0.310D-02 0.395D-01 0.111D+00 0.283D+00 0.565D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.127D-02 0.309D-02 0.394D-01 0.110D+00 0.282D+00 0.566D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=1.85D-03 DE=-2.03D-03 OVMax= 2.53D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 9.62D-06 CP: 9.93D-01 7.81D-01 5.70D-01 6.02D-01 5.70D-01 CP: 6.31D-01 E= -3495.98372157879 Delta-E= -0.000115717134 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3495.98372157879 IErMin= 7 ErrMin= 1.08D-04 ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-05 BMatP= 1.76D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 Coeff-Com: -0.648D-03-0.277D-03 0.156D-01 0.478D-01 0.144D+00 0.364D+00 Coeff-Com: 0.429D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.835D-01 Coeff-En: 0.916D+00 Coeff: -0.647D-03-0.277D-03 0.156D-01 0.478D-01 0.144D+00 0.364D+00 Coeff: 0.430D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=5.87D-06 MaxDP=6.80D-04 DE=-1.16D-04 OVMax= 1.33D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 3.29D-06 CP: 9.93D-01 7.81D-01 5.69D-01 6.03D-01 5.75D-01 CP: 6.55D-01 5.07D-01 E= -3495.98374375003 Delta-E= -0.000022171234 Rises=F Damp=F DIIS: error= 2.96D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3495.98374375003 IErMin= 8 ErrMin= 2.96D-05 ErrMax= 2.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-06 BMatP= 3.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-03-0.541D-03 0.457D-02 0.145D-01 0.520D-01 0.144D+00 Coeff-Com: 0.248D+00 0.538D+00 Coeff: -0.182D-03-0.541D-03 0.457D-02 0.145D-01 0.520D-01 0.144D+00 Coeff: 0.248D+00 0.538D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=2.48D-04 DE=-2.22D-05 OVMax= 3.37D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.09D-06 CP: 9.93D-01 7.81D-01 5.70D-01 6.02D-01 5.78D-01 CP: 6.60D-01 5.45D-01 6.29D-01 E= -3495.98374520955 Delta-E= -0.000001459519 Rises=F Damp=F DIIS: error= 9.00D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3495.98374520955 IErMin= 9 ErrMin= 9.00D-06 ErrMax= 9.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-07 BMatP= 2.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.409D-05-0.263D-03 0.583D-03 0.162D-02 0.104D-01 0.311D-01 Coeff-Com: 0.799D-01 0.301D+00 0.576D+00 Coeff: -0.409D-05-0.263D-03 0.583D-03 0.162D-02 0.104D-01 0.311D-01 Coeff: 0.799D-01 0.301D+00 0.576D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=5.44D-07 MaxDP=5.45D-05 DE=-1.46D-06 OVMax= 8.44D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.66D-07 CP: 9.93D-01 7.81D-01 5.70D-01 6.02D-01 5.78D-01 CP: 6.61D-01 5.53D-01 6.64D-01 6.71D-01 E= -3495.98374536413 Delta-E= -0.000000154583 Rises=F Damp=F DIIS: error= 3.09D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3495.98374536413 IErMin=10 ErrMin= 3.09D-06 ErrMax= 3.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-08 BMatP= 2.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-04-0.108D-03-0.382D-04-0.351D-03 0.159D-02 0.510D-02 Coeff-Com: 0.233D-01 0.126D+00 0.338D+00 0.506D+00 Coeff: 0.135D-04-0.108D-03-0.382D-04-0.351D-03 0.159D-02 0.510D-02 Coeff: 0.233D-01 0.126D+00 0.338D+00 0.506D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=2.16D-07 MaxDP=2.41D-05 DE=-1.55D-07 OVMax= 5.62D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 9.93D-01 7.81D-01 5.70D-01 6.02D-01 5.78D-01 CP: 6.61D-01 5.54D-01 6.79D-01 6.96D-01 6.03D-01 E= -3495.98374538595 Delta-E= -0.000000021817 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3495.98374538595 IErMin=11 ErrMin= 1.27D-06 ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-09 BMatP= 2.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.810D-05-0.310D-04-0.798D-04-0.384D-03-0.209D-03-0.567D-03 Coeff-Com: 0.410D-02 0.379D-01 0.125D+00 0.296D+00 0.538D+00 Coeff: 0.810D-05-0.310D-04-0.798D-04-0.384D-03-0.209D-03-0.567D-03 Coeff: 0.410D-02 0.379D-01 0.125D+00 0.296D+00 0.538D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=8.51D-08 MaxDP=1.08D-05 DE=-2.18D-08 OVMax= 2.80D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.06D-08 CP: 9.93D-01 7.81D-01 5.70D-01 6.02D-01 5.78D-01 CP: 6.60D-01 5.54D-01 6.81D-01 7.11D-01 6.78D-01 CP: 6.06D-01 E= -3495.98374538828 Delta-E= -0.000000002336 Rises=F Damp=F DIIS: error= 5.16D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3495.98374538828 IErMin=12 ErrMin= 5.16D-07 ErrMax= 5.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-10 BMatP= 3.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.333D-05-0.485D-05-0.520D-04-0.217D-03-0.410D-03-0.124D-02 Coeff-Com: -0.950D-03 0.578D-02 0.314D-01 0.114D+00 0.346D+00 0.505D+00 Coeff: 0.333D-05-0.485D-05-0.520D-04-0.217D-03-0.410D-03-0.124D-02 Coeff: -0.950D-03 0.578D-02 0.314D-01 0.114D+00 0.346D+00 0.505D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=2.74D-08 MaxDP=3.11D-06 DE=-2.34D-09 OVMax= 7.42D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.33D-08 CP: 9.93D-01 7.81D-01 5.70D-01 6.02D-01 5.78D-01 CP: 6.61D-01 5.54D-01 6.82D-01 7.13D-01 6.84D-01 CP: 6.89D-01 6.23D-01 E= -3495.98374538877 Delta-E= -0.000000000493 Rises=F Damp=F DIIS: error= 5.34D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3495.98374538877 IErMin=13 ErrMin= 5.34D-08 ErrMax= 5.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 5.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.496D-06 0.473D-06-0.121D-04-0.494D-04-0.128D-03-0.413D-03 Coeff-Com: -0.686D-03-0.949D-03 0.179D-02 0.194D-01 0.984D-01 0.200D+00 Coeff-Com: 0.683D+00 Coeff: 0.496D-06 0.473D-06-0.121D-04-0.494D-04-0.128D-03-0.413D-03 Coeff: -0.686D-03-0.949D-03 0.179D-02 0.194D-01 0.984D-01 0.200D+00 Coeff: 0.683D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=5.95D-09 MaxDP=6.29D-07 DE=-4.93D-10 OVMax= 1.04D-06 SCF Done: E(RB3LYP) = -3495.98374539 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0075 KE= 3.470019506216D+03 PE=-2.665815843305D+04 EE= 1.044883902583D+04 Leave Link 502 at Thu Oct 23 10:02:05 2014, MaxMem= 1048576000 cpu: 3165.3 (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 -- -129.89980 -19.29942 -19.29428 -19.29054 -19.28488 Alpha occ. eigenvalues -- -19.26976 -19.26863 -19.26759 -19.26539 -19.26274 Alpha occ. eigenvalues -- -19.26017 -19.26009 -19.25141 -19.24714 -19.24542 Alpha occ. eigenvalues -- -19.24210 -19.23836 -19.23795 -19.23775 -19.23646 Alpha occ. eigenvalues -- -19.23438 -19.23404 -19.23007 -19.22085 -19.22049 Alpha occ. eigenvalues -- -13.33330 -10.67528 -10.67520 -10.67496 -10.43152 Alpha occ. eigenvalues -- -10.42086 -10.41697 -10.39898 -10.39143 -10.38873 Alpha occ. eigenvalues -- -10.38193 -10.36830 -10.36619 -10.36388 -10.36310 Alpha occ. eigenvalues -- -10.36075 -10.35836 -10.35643 -10.34814 -10.34140 Alpha occ. eigenvalues -- -10.33989 -10.33971 -10.33838 -10.33810 -10.33772 Alpha occ. eigenvalues -- -10.33593 -10.33363 -10.32972 -10.32383 -10.32352 Alpha occ. eigenvalues -- -10.30660 -10.29218 -1.49658 -1.21754 -1.20664 Alpha occ. eigenvalues -- -1.20338 -1.20023 -1.19307 -1.18229 -1.17780 Alpha occ. eigenvalues -- -1.15980 -1.15083 -1.14885 -1.13306 -1.12742 Alpha occ. eigenvalues -- -1.12552 -1.12227 -1.12053 -1.11559 -1.11404 Alpha occ. eigenvalues -- -1.11310 -1.11086 -1.10977 -1.10638 -1.09986 Alpha occ. eigenvalues -- -1.08979 -1.08597 -0.91310 -0.90206 -0.89184 Alpha occ. eigenvalues -- -0.88296 -0.86312 -0.86266 -0.86196 -0.85997 Alpha occ. eigenvalues -- -0.85807 -0.85476 -0.84653 -0.82367 -0.82173 Alpha occ. eigenvalues -- -0.81379 -0.79822 -0.78181 -0.76762 -0.76385 Alpha occ. eigenvalues -- -0.75978 -0.74986 -0.74012 -0.73230 -0.71950 Alpha occ. eigenvalues -- -0.69796 -0.68744 -0.67746 -0.67576 -0.67201 Alpha occ. eigenvalues -- -0.66108 -0.65346 -0.65278 -0.65069 -0.64813 Alpha occ. eigenvalues -- -0.64159 -0.63399 -0.62928 -0.62570 -0.62119 Alpha occ. eigenvalues -- -0.62040 -0.61311 -0.60597 -0.60229 -0.59929 Alpha occ. eigenvalues -- -0.59885 -0.59638 -0.58799 -0.58452 -0.58281 Alpha occ. eigenvalues -- -0.58123 -0.58021 -0.57631 -0.57445 -0.56938 Alpha occ. eigenvalues -- -0.56785 -0.56778 -0.56557 -0.56266 -0.56095 Alpha occ. eigenvalues -- -0.55426 -0.55227 -0.55151 -0.54658 -0.54263 Alpha occ. eigenvalues -- -0.53690 -0.53334 -0.53203 -0.52889 -0.52739 Alpha occ. eigenvalues -- -0.52016 -0.51882 -0.51685 -0.51147 -0.50942 Alpha occ. eigenvalues -- -0.50626 -0.50471 -0.50156 -0.49998 -0.48835 Alpha occ. eigenvalues -- -0.48765 -0.48024 -0.47893 -0.47862 -0.47444 Alpha occ. eigenvalues -- -0.47258 -0.47141 -0.46673 -0.46111 -0.45775 Alpha occ. eigenvalues -- -0.45615 -0.45322 -0.45186 -0.45025 -0.44889 Alpha occ. eigenvalues -- -0.44505 -0.44032 -0.43616 -0.42844 -0.42548 Alpha occ. eigenvalues -- -0.42394 -0.41730 -0.41638 -0.41295 -0.40379 Alpha occ. eigenvalues -- -0.40063 -0.40026 -0.39700 -0.39456 -0.39302 Alpha occ. eigenvalues -- -0.38962 -0.38750 -0.38621 -0.38411 -0.38220 Alpha occ. eigenvalues -- -0.38148 -0.37823 -0.37399 -0.37287 -0.37098 Alpha occ. eigenvalues -- -0.36741 -0.36556 -0.35908 -0.35320 -0.34869 Alpha occ. eigenvalues -- -0.34424 -0.33419 -0.33288 -0.32998 Alpha virt. eigenvalues -- -0.13021 -0.11365 -0.10189 -0.09706 -0.09362 Alpha virt. eigenvalues -- -0.08233 -0.07219 -0.06886 -0.06211 -0.04676 Alpha virt. eigenvalues -- -0.03982 -0.03086 -0.01963 -0.01357 -0.01225 Alpha virt. eigenvalues -- -0.00801 -0.00646 -0.00265 0.00284 0.00654 Alpha virt. eigenvalues -- 0.00844 0.01328 0.01671 0.02150 0.02610 Alpha virt. eigenvalues -- 0.02728 0.03021 0.03294 0.03580 0.03831 Alpha virt. eigenvalues -- 0.04013 0.04178 0.04453 0.04823 0.04973 Alpha virt. eigenvalues -- 0.05447 0.05662 0.05787 0.06154 0.06342 Alpha virt. eigenvalues -- 0.06536 0.06861 0.06990 0.07052 0.07256 Alpha virt. eigenvalues -- 0.07320 0.07590 0.07780 0.08098 0.08164 Alpha virt. eigenvalues -- 0.08480 0.08582 0.08882 0.08941 0.09340 Alpha virt. eigenvalues -- 0.09361 0.09544 0.09684 0.09991 0.10372 Alpha virt. eigenvalues -- 0.10577 0.10664 0.10982 0.11389 0.11621 Alpha virt. eigenvalues -- 0.11798 0.11820 0.12446 0.12531 0.12683 Alpha virt. eigenvalues -- 0.12953 0.13134 0.13562 0.13829 0.14216 Alpha virt. eigenvalues -- 0.14726 0.15160 0.15693 0.15929 0.16068 Alpha virt. eigenvalues -- 0.16176 0.16519 0.17005 0.17417 0.17719 Alpha virt. eigenvalues -- 0.18063 0.18315 0.18842 0.19387 0.19606 Alpha virt. eigenvalues -- 0.19800 0.20059 0.20541 0.20721 0.21977 Alpha virt. eigenvalues -- 0.22572 0.22893 0.22996 0.23682 0.23969 Alpha virt. eigenvalues -- 0.24301 0.24678 0.25570 0.27175 0.27819 Alpha virt. eigenvalues -- 0.27972 0.28596 0.29005 0.30277 0.30993 Alpha virt. eigenvalues -- 0.31854 0.33548 0.34474 0.38326 0.40163 Alpha virt. eigenvalues -- 0.41099 0.41965 0.42395 0.42937 0.43101 Alpha virt. eigenvalues -- 0.43192 0.43595 0.43748 0.44377 0.44992 Alpha virt. eigenvalues -- 0.45182 0.45729 0.45845 0.45910 0.46398 Alpha virt. eigenvalues -- 0.46447 0.46903 0.47234 0.47375 0.47474 Alpha virt. eigenvalues -- 0.48034 0.48182 0.48739 0.48945 0.49809 Alpha virt. eigenvalues -- 0.50000 0.50154 0.50321 0.50367 0.50502 Alpha virt. eigenvalues -- 0.50825 0.51020 0.51400 0.51770 0.51937 Alpha virt. eigenvalues -- 0.52406 0.52808 0.53100 0.53194 0.53457 Alpha virt. eigenvalues -- 0.54051 0.54388 0.54563 0.55011 0.55299 Alpha virt. eigenvalues -- 0.55475 0.55751 0.56611 0.56756 0.57043 Alpha virt. eigenvalues -- 0.57748 0.58286 0.59023 0.59383 0.60112 Alpha virt. eigenvalues -- 0.60483 0.61064 0.61513 0.61727 0.62336 Alpha virt. eigenvalues -- 0.63076 0.63439 0.63812 0.64090 0.64310 Alpha virt. eigenvalues -- 0.64619 0.65302 0.65656 0.65929 0.66359 Alpha virt. eigenvalues -- 0.66543 0.67588 0.68289 0.68446 0.68678 Alpha virt. eigenvalues -- 0.69451 0.70680 0.71641 0.71988 0.72167 Alpha virt. eigenvalues -- 0.72357 0.72630 0.73242 0.73600 0.74051 Alpha virt. eigenvalues -- 0.74469 0.74486 0.74722 0.74988 0.75404 Alpha virt. eigenvalues -- 0.75500 0.75973 0.76091 0.76356 0.76637 Alpha virt. eigenvalues -- 0.77030 0.77215 0.77317 0.77384 0.77911 Alpha virt. eigenvalues -- 0.77972 0.78119 0.78505 0.78719 0.78909 Alpha virt. eigenvalues -- 0.79140 0.79275 0.79469 0.79908 0.80393 Alpha virt. eigenvalues -- 0.80706 0.81195 0.81672 0.81730 0.82392 Alpha virt. eigenvalues -- 0.82488 0.82879 0.83148 0.84329 0.84472 Alpha virt. eigenvalues -- 0.84727 0.84891 0.85229 0.85960 0.86493 Alpha virt. eigenvalues -- 0.86685 0.87286 0.87599 0.88093 0.88613 Alpha virt. eigenvalues -- 0.89049 0.89289 0.89696 0.90122 0.90491 Alpha virt. eigenvalues -- 0.90615 0.91011 0.91471 0.91571 0.92082 Alpha virt. eigenvalues -- 0.92275 0.92696 0.92753 0.93394 0.93556 Alpha virt. eigenvalues -- 0.94406 0.94838 0.95663 0.95862 0.96321 Alpha virt. eigenvalues -- 0.96520 0.96821 0.97376 0.97554 0.97688 Alpha virt. eigenvalues -- 0.98076 0.98387 0.99019 0.99835 1.00063 Alpha virt. eigenvalues -- 1.00753 1.01226 1.01890 1.02186 1.03286 Alpha virt. eigenvalues -- 1.03717 1.04235 1.05150 1.05232 1.05380 Alpha virt. eigenvalues -- 1.05990 1.06482 1.07073 1.07113 1.07974 Alpha virt. eigenvalues -- 1.08820 1.09127 1.09683 1.10284 1.10783 Alpha virt. eigenvalues -- 1.10994 1.11814 1.12767 1.13025 1.13189 Alpha virt. eigenvalues -- 1.14444 1.14743 1.15568 1.16709 1.16914 Alpha virt. eigenvalues -- 1.17411 1.17740 1.18428 1.18955 1.19633 Alpha virt. eigenvalues -- 1.20255 1.20913 1.21490 1.22508 1.22735 Alpha virt. eigenvalues -- 1.23358 1.23761 1.24676 1.25085 1.26058 Alpha virt. eigenvalues -- 1.26420 1.27691 1.28599 1.28774 1.29185 Alpha virt. eigenvalues -- 1.29421 1.30277 1.30478 1.30940 1.31582 Alpha virt. eigenvalues -- 1.31897 1.32264 1.32572 1.33385 1.34017 Alpha virt. eigenvalues -- 1.34421 1.34951 1.35338 1.36386 1.36987 Alpha virt. eigenvalues -- 1.37658 1.38342 1.39931 1.40447 1.41005 Alpha virt. eigenvalues -- 1.41437 1.42176 1.42401 1.43045 1.43689 Alpha virt. eigenvalues -- 1.43919 1.44511 1.45369 1.45640 1.46314 Alpha virt. eigenvalues -- 1.47224 1.47456 1.47953 1.48433 1.49689 Alpha virt. eigenvalues -- 1.49974 1.50375 1.52053 1.52374 1.53073 Alpha virt. eigenvalues -- 1.53555 1.54023 1.54100 1.54504 1.54813 Alpha virt. eigenvalues -- 1.55307 1.55762 1.56031 1.56364 1.57244 Alpha virt. eigenvalues -- 1.57591 1.58158 1.58368 1.59243 1.59806 Alpha virt. eigenvalues -- 1.60044 1.60336 1.60419 1.60880 1.61514 Alpha virt. eigenvalues -- 1.62266 1.62612 1.63613 1.63912 1.64396 Alpha virt. eigenvalues -- 1.64999 1.65687 1.65942 1.66116 1.66424 Alpha virt. eigenvalues -- 1.67272 1.67636 1.68081 1.68552 1.68637 Alpha virt. eigenvalues -- 1.69495 1.69722 1.69934 1.70394 1.70961 Alpha virt. eigenvalues -- 1.71905 1.72239 1.72354 1.72739 1.73146 Alpha virt. eigenvalues -- 1.73433 1.74120 1.74667 1.74807 1.75452 Alpha virt. eigenvalues -- 1.75878 1.76191 1.76439 1.76969 1.77081 Alpha virt. eigenvalues -- 1.78104 1.78406 1.78732 1.79271 1.79621 Alpha virt. eigenvalues -- 1.79959 1.80637 1.80741 1.81343 1.81731 Alpha virt. eigenvalues -- 1.81980 1.82190 1.83007 1.83364 1.84538 Alpha virt. eigenvalues -- 1.84944 1.85235 1.85638 1.86029 1.87028 Alpha virt. eigenvalues -- 1.87966 1.88891 1.89466 1.90023 1.90031 Alpha virt. eigenvalues -- 1.91010 1.91234 1.91429 1.91800 1.92526 Alpha virt. eigenvalues -- 1.93123 1.93644 1.94319 1.94777 1.95417 Alpha virt. eigenvalues -- 1.95861 1.96139 1.96223 1.96655 1.97418 Alpha virt. eigenvalues -- 1.97845 1.98213 1.98563 1.99458 1.99556 Alpha virt. eigenvalues -- 2.00148 2.00665 2.00835 2.01058 2.01538 Alpha virt. eigenvalues -- 2.01765 2.02470 2.02640 2.03379 2.03502 Alpha virt. eigenvalues -- 2.04298 2.04608 2.05235 2.05561 2.05875 Alpha virt. eigenvalues -- 2.06176 2.07128 2.07241 2.07754 2.07869 Alpha virt. eigenvalues -- 2.08080 2.09022 2.09121 2.10252 2.10593 Alpha virt. eigenvalues -- 2.10921 2.11727 2.12081 2.12618 2.13829 Alpha virt. eigenvalues -- 2.14304 2.14403 2.15722 2.16280 2.16556 Alpha virt. eigenvalues -- 2.17207 2.18336 2.18898 2.19589 2.19901 Alpha virt. eigenvalues -- 2.20273 2.21305 2.22049 2.22283 2.22864 Alpha virt. eigenvalues -- 2.22940 2.23989 2.24118 2.24579 2.24972 Alpha virt. eigenvalues -- 2.26292 2.26692 2.27202 2.27744 2.29050 Alpha virt. eigenvalues -- 2.29251 2.30053 2.30384 2.30800 2.31972 Alpha virt. eigenvalues -- 2.32535 2.33185 2.34878 2.35525 2.36146 Alpha virt. eigenvalues -- 2.36484 2.37509 2.37768 2.38121 2.38859 Alpha virt. eigenvalues -- 2.39048 2.39364 2.39517 2.41135 2.41522 Alpha virt. eigenvalues -- 2.42151 2.42973 2.43727 2.44202 2.44819 Alpha virt. eigenvalues -- 2.45117 2.45548 2.46562 2.47028 2.47344 Alpha virt. eigenvalues -- 2.47566 2.47958 2.49049 2.49620 2.50742 Alpha virt. eigenvalues -- 2.51366 2.52445 2.52736 2.53803 2.54558 Alpha virt. eigenvalues -- 2.55295 2.55756 2.56297 2.56559 2.57402 Alpha virt. eigenvalues -- 2.57918 2.59645 2.60648 2.60824 2.61379 Alpha virt. eigenvalues -- 2.62282 2.62590 2.63508 2.64318 2.65486 Alpha virt. eigenvalues -- 2.66220 2.67977 2.68767 2.69520 2.69765 Alpha virt. eigenvalues -- 2.70782 2.71454 2.74407 2.75072 2.75327 Alpha virt. eigenvalues -- 2.76971 2.78014 2.78242 2.78866 2.79586 Alpha virt. eigenvalues -- 2.80009 2.81040 2.83129 2.84092 2.84913 Alpha virt. eigenvalues -- 2.85186 2.86850 2.86914 2.87565 2.89261 Alpha virt. eigenvalues -- 2.90006 2.90556 2.90667 2.91586 2.92149 Alpha virt. eigenvalues -- 2.92693 2.93929 2.94139 2.95135 2.95442 Alpha virt. eigenvalues -- 2.98577 3.00579 3.01239 3.02159 3.06027 Alpha virt. eigenvalues -- 3.06565 3.07390 3.07811 3.08499 3.10733 Alpha virt. eigenvalues -- 3.12108 3.13907 3.63232 3.70858 3.71743 Alpha virt. eigenvalues -- 3.77758 3.78699 3.80757 3.82829 3.83703 Alpha virt. eigenvalues -- 3.86881 3.89453 3.90513 3.91822 3.93274 Alpha virt. eigenvalues -- 3.94700 3.95045 3.97103 3.98422 4.00146 Alpha virt. eigenvalues -- 4.05346 4.06478 4.10366 4.12525 4.13731 Alpha virt. eigenvalues -- 4.16361 4.16936 4.18072 4.18868 4.19749 Alpha virt. eigenvalues -- 4.20688 4.22222 4.25499 4.26166 4.27353 Alpha virt. eigenvalues -- 4.28752 4.33653 4.35297 4.39585 4.40398 Alpha virt. eigenvalues -- 4.43915 4.45960 4.48867 4.51105 4.54125 Alpha virt. eigenvalues -- 4.55664 4.56751 4.57362 4.59378 4.61545 Alpha virt. eigenvalues -- 4.64330 4.69610 4.84472 4.91350 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.329088 2 C 0.332903 3 C 0.056568 4 C 0.078505 5 C -0.191674 6 H 0.166047 7 H 0.163202 8 H 0.171447 9 H 0.233378 10 O -0.526980 11 O -0.526204 12 O -0.618521 13 H 0.413450 14 O -0.610991 15 H 0.405750 16 C 0.499970 17 O -0.413486 18 O -0.418614 19 C -0.264622 20 H 0.194320 21 H 0.198508 22 H 0.175424 23 C 0.061947 24 C 0.325414 25 C 0.078328 26 C 0.078717 27 C 0.090458 28 H 0.194978 29 H 0.159767 30 H 0.186693 31 H 0.172863 32 H 0.154915 33 O -0.493209 34 O -0.516651 35 O -0.659645 36 H 0.443947 37 O -0.622557 38 H 0.422560 39 C 0.657676 40 O -0.448016 41 O -0.492631 42 C 0.054844 43 C 0.360172 44 C 0.037800 45 C 0.139965 46 C 0.025994 47 H 0.202503 48 H 0.182456 49 H 0.175317 50 H 0.206922 51 H 0.162237 52 O -0.510370 53 O -0.501364 54 O -0.627508 55 H 0.419703 56 O -0.647672 57 H 0.426084 58 C 0.594174 59 O -0.452649 60 O -0.443569 61 C -0.250461 62 H 0.199786 63 H 0.182281 64 H 0.188756 65 C 0.053112 66 C 0.286353 67 C 0.086628 68 C 0.094871 69 C 0.082183 70 H 0.175097 71 H 0.167508 72 H 0.159386 73 H 0.160220 74 H 0.159319 75 O -0.480343 76 O -0.614634 77 H 0.420401 78 O -0.606109 79 H 0.406261 80 O -0.639637 81 H 0.430314 82 C 0.625193 83 O -0.439011 84 O -0.485345 85 C -0.216223 86 H 0.169506 87 H 0.178370 88 H 0.172126 89 C -0.226470 90 H 0.183944 91 H 0.184753 92 H 0.176663 93 K 0.567140 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.329088 2 C 0.566281 3 C 0.222616 4 C 0.241707 5 C -0.020228 10 O -0.526980 11 O -0.526204 12 O -0.205071 14 O -0.205241 16 C 0.499970 17 O -0.413486 18 O -0.418614 19 C 0.303630 23 C 0.256925 24 C 0.480329 25 C 0.238095 26 C 0.265409 27 C 0.263320 33 O -0.493209 34 O -0.516651 35 O -0.215699 37 O -0.199997 39 C 0.657676 40 O -0.448016 41 O -0.492631 42 C 0.257346 43 C 0.522408 44 C 0.220256 45 C 0.315282 46 C 0.232917 52 O -0.510370 53 O -0.501364 54 O -0.207805 56 O -0.221588 58 C 0.594174 59 O -0.452649 60 O -0.443569 61 C 0.320362 65 C 0.228209 66 C 0.445672 67 C 0.254136 68 C 0.254257 69 C 0.242403 75 O -0.480343 76 O -0.194233 78 O -0.199848 80 O -0.209323 82 C 0.625193 83 O -0.439011 84 O -0.485345 85 C 0.303780 89 C 0.318891 93 K 0.567140 Electronic spatial extent (au): = 34321.0702 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7586 Y= -0.3094 Z= 0.8829 Tot= 3.8733 Quadrupole moment (field-independent basis, Debye-Ang): XX= -220.8357 YY= -252.7325 ZZ= -259.8456 XY= -13.8628 XZ= 14.0768 YZ= -0.4803 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 23.6356 YY= -8.2612 ZZ= -15.3743 XY= -13.8628 XZ= 14.0768 YZ= -0.4803 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -87.8737 YYY= -64.9419 ZZZ= 180.5484 XYY= -85.1855 XXY= -84.4121 XXZ= 118.0472 XZZ= -41.3443 YZZ= -65.3177 YYZ= 6.2452 XYZ= 25.5398 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20440.9612 YYYY= -6986.9179 ZZZZ= -9891.5297 XXXY= -865.3556 XXXZ= -531.5197 YYYX= -822.7935 YYYZ= 254.5866 ZZZX= -1770.4494 ZZZY= 546.0974 XXYY= -4565.6329 XXZZ= -4348.1998 YYZZ= -2507.9556 XXYZ= -157.2168 YYXZ= -534.8978 ZZXY= -51.5257 N-N= 9.243316155614D+03 E-N=-2.665815842117D+04 KE= 3.470019506216D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Oct 23 10:02:06 2014, MaxMem= 1048576000 cpu: 4.3 (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 10:02:07 2014, MaxMem= 1048576000 cpu: 5.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 10:02:07 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 10:03:35 2014, MaxMem= 1048576000 cpu: 705.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.47875288D+00-1.21722048D-01 3.47366873D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000788449 -0.000546516 0.002445940 2 6 0.002691069 0.001361726 -0.005490509 3 6 0.000775718 -0.006012345 0.004743377 4 6 -0.010606594 0.001930899 -0.002254156 5 6 0.001331433 0.005203086 0.004263455 6 1 0.011960020 0.001725881 0.007704828 7 1 0.007180024 0.002826916 -0.011143424 8 1 0.001752010 0.003889808 -0.006059318 9 1 -0.007331497 0.024873190 0.014292813 10 8 0.012817068 -0.010402431 0.045839613 11 8 -0.012663222 -0.017594435 -0.022155993 12 8 0.009907094 -0.004874194 0.016905833 13 1 -0.005360861 0.012549547 -0.018929676 14 8 -0.002397116 0.002306906 -0.020526633 15 1 0.003460884 -0.015045120 0.018311738 16 6 0.038782022 0.015891365 0.022189328 17 8 -0.017322523 -0.007420178 -0.012998271 18 8 -0.002337998 -0.027932700 -0.022125014 19 6 -0.011717880 0.013975123 0.009932624 20 1 0.000759195 0.002393623 -0.001358817 21 1 -0.007278058 0.001963247 -0.001647984 22 1 -0.001904351 0.000318581 0.000742460 23 6 0.000033694 0.004591232 -0.017962907 24 6 0.007523457 0.004602980 0.022066402 25 6 0.005367989 0.000777518 -0.002237852 26 6 0.000671091 0.002728130 0.003358661 27 6 -0.019126468 0.011545997 -0.017271457 28 1 -0.008955286 0.002603865 0.012527411 29 1 -0.007562271 0.012223159 -0.001719080 30 1 0.009420270 0.004944258 0.012306099 31 1 0.015570561 -0.002698402 -0.006459483 32 1 -0.006131789 0.000623378 -0.015661274 33 8 -0.025060783 -0.002527925 0.005469273 34 8 0.021327699 -0.012338766 0.004941783 35 8 -0.015977498 0.009077912 -0.006827071 36 1 0.018549272 -0.006456073 -0.000548563 37 8 -0.012474407 0.006840769 0.001871895 38 1 0.001090793 -0.021962487 -0.009867120 39 6 -0.022563778 0.026881731 -0.004785470 40 8 0.020087336 -0.034369382 -0.002861671 41 8 0.015655260 -0.013578111 0.004896214 42 6 0.003890845 0.006438005 -0.008612811 43 6 0.010907709 0.008014818 0.015678376 44 6 -0.004449176 -0.004368886 -0.000208417 45 6 -0.003449313 0.010436041 -0.005808970 46 6 0.007997705 0.002470774 -0.013708730 47 1 -0.011265601 -0.001931804 0.002936808 48 1 -0.006500267 0.012793666 -0.004051472 49 1 -0.001546126 0.001670000 0.016047154 50 1 0.006323762 -0.001591093 0.014439922 51 1 0.016204038 0.003004687 -0.012761980 52 8 -0.029629562 0.000437079 -0.024689072 53 8 0.004401326 -0.030053383 0.020263459 54 8 -0.010987656 0.005949187 -0.015478904 55 1 0.016876275 0.002264797 0.018187931 56 8 -0.016536016 0.007500370 0.004848587 57 1 0.012330260 -0.019106340 -0.005220660 58 6 -0.013178577 0.029359170 -0.007825403 59 8 0.012061033 -0.035279808 0.009433429 60 8 0.005082998 -0.015737047 -0.002956138 61 6 0.000092171 0.012764899 0.001333485 62 1 -0.001668674 -0.000521379 0.000852399 63 1 0.001373988 -0.002316113 -0.002318505 64 1 -0.004037325 0.005426107 -0.002838661 65 6 -0.003949763 -0.000123237 0.009294523 66 6 0.006515442 -0.009839978 -0.002325227 67 6 0.003074779 -0.003414450 -0.007005775 68 6 -0.000757886 -0.009044508 0.011026719 69 6 0.001526525 -0.004057974 0.013184337 70 1 0.003677771 -0.002168033 -0.010910141 71 1 -0.007145720 -0.010853815 0.011015804 72 1 0.011648648 -0.007185096 -0.007953355 73 1 0.015670230 0.005194447 0.000869323 74 1 -0.010978200 0.007198120 0.005668961 75 8 -0.006355935 -0.009468549 -0.020757012 76 8 -0.015966809 0.030988258 -0.003429457 77 1 0.016116635 -0.011018739 0.010642449 78 8 0.005292523 0.005116636 -0.013439434 79 1 -0.003119851 0.000969502 0.022651012 80 8 -0.015166109 0.004726860 0.005394579 81 1 0.004377689 0.002071129 -0.021635483 82 6 0.002799156 -0.030142961 0.004243028 83 8 -0.001652363 0.038219064 0.000354842 84 8 -0.004610254 0.014281092 -0.004959222 85 6 0.003294863 -0.009349457 0.003053041 86 1 -0.001196670 0.000873924 0.000292839 87 1 -0.001712043 -0.006038204 -0.002904292 88 1 0.000305142 0.000929846 -0.001154072 89 6 -0.008682379 0.008082254 -0.001845676 90 1 0.000129729 -0.001511578 0.000782208 91 1 -0.000614167 0.006286720 0.003312124 92 1 0.001217208 -0.000043455 -0.000356581 93 19 0.002814859 -0.003193325 -0.004569886 ------------------------------------------------------------------- Cartesian Forces: Max 0.045839613 RMS 0.011902190 Leave Link 716 at Thu Oct 23 10:03:35 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067495761 RMS 0.008459106 Search for a local minimum. Step number 1 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .84591D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00298 0.00299 0.00332 0.00485 0.00500 Eigenvalues --- 0.00564 0.00633 0.00710 0.00754 0.00786 Eigenvalues --- 0.00908 0.00927 0.01019 0.01139 0.01143 Eigenvalues --- 0.01158 0.01206 0.01247 0.01266 0.01331 Eigenvalues --- 0.01426 0.01500 0.01500 0.01504 0.01508 Eigenvalues --- 0.01510 0.01521 0.01537 0.01557 0.01570 Eigenvalues --- 0.01594 0.01626 0.01629 0.01642 0.01682 Eigenvalues --- 0.01699 0.01705 0.01716 0.01786 0.01822 Eigenvalues --- 0.02079 0.02129 0.02217 0.02240 0.02352 Eigenvalues --- 0.02497 0.02661 0.02728 0.02750 0.03137 Eigenvalues --- 0.03164 0.03183 0.03241 0.03416 0.03604 Eigenvalues --- 0.04194 0.04231 0.04285 0.04337 0.04354 Eigenvalues --- 0.04391 0.04526 0.04565 0.04601 0.04656 Eigenvalues --- 0.04658 0.04791 0.04808 0.04847 0.04847 Eigenvalues --- 0.04898 0.04933 0.04980 0.05012 0.05202 Eigenvalues --- 0.05305 0.05447 0.05506 0.05583 0.05674 Eigenvalues --- 0.05740 0.05804 0.05946 0.06319 0.06331 Eigenvalues --- 0.06445 0.06544 0.06642 0.06723 0.06867 Eigenvalues --- 0.06900 0.06912 0.06987 0.07112 0.07301 Eigenvalues --- 0.07329 0.07355 0.07677 0.07711 0.08064 Eigenvalues --- 0.08232 0.08424 0.08498 0.08875 0.09790 Eigenvalues --- 0.09987 0.10035 0.10045 0.10050 0.10197 Eigenvalues --- 0.10507 0.10646 0.10800 0.10954 0.11007 Eigenvalues --- 0.11013 0.11025 0.11078 0.11709 0.11902 Eigenvalues --- 0.12012 0.12384 0.13018 0.14228 0.14833 Eigenvalues --- 0.14957 0.15233 0.15273 0.15758 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16303 0.16505 Eigenvalues --- 0.16868 0.16972 0.17422 0.17504 0.17633 Eigenvalues --- 0.18123 0.18841 0.18886 0.19321 0.19446 Eigenvalues --- 0.19687 0.19801 0.19816 0.20314 0.22058 Eigenvalues --- 0.23742 0.24029 0.24817 0.24954 0.24984 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25205 0.25421 0.25554 0.25710 0.26264 Eigenvalues --- 0.26301 0.26500 0.26688 0.26694 0.26754 Eigenvalues --- 0.26794 0.27162 0.27291 0.27963 0.28089 Eigenvalues --- 0.29164 0.30539 0.31070 0.31160 0.31193 Eigenvalues --- 0.31222 0.31436 0.31464 0.31477 0.31514 Eigenvalues --- 0.31545 0.31608 0.31623 0.31704 0.31749 Eigenvalues --- 0.31880 0.31910 0.31914 0.31953 0.32119 Eigenvalues --- 0.32539 0.34011 0.34147 0.34159 0.34229 Eigenvalues --- 0.34239 0.34241 0.34243 0.34246 0.34379 Eigenvalues --- 0.34434 0.34458 0.34461 0.36542 0.38762 Eigenvalues --- 0.39401 0.39812 0.39861 0.39990 0.40676 Eigenvalues --- 0.41009 0.41387 0.41807 0.41983 0.42263 Eigenvalues --- 0.43302 0.43347 0.43398 0.43419 0.43549 Eigenvalues --- 0.43739 0.43977 0.44129 0.44810 0.44847 Eigenvalues --- 0.45004 0.45504 0.45713 0.45925 0.47617 Eigenvalues --- 0.48452 0.51574 0.52894 0.53247 0.55056 Eigenvalues --- 0.55528 0.57191 0.57661 0.57989 0.58065 Eigenvalues --- 0.58084 0.58155 0.58177 0.58219 0.92479 Eigenvalues --- 0.97018 0.98327 0.98718 RFO step: Lambda=-1.21954914D-01 EMin= 2.97714330D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.603 Iteration 1 RMS(Cart)= 0.20238704 RMS(Int)= 0.00483322 Iteration 2 RMS(Cart)= 0.02452745 RMS(Int)= 0.00013404 Iteration 3 RMS(Cart)= 0.00024453 RMS(Int)= 0.00011189 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011189 ITry= 1 IFail=0 DXMaxC= 1.22D+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 2.53187 -0.00876 0.00000 -0.00818 -0.00828 2.52359 R2 2.60183 -0.01320 0.00000 -0.01243 -0.01248 2.58934 R3 2.83168 -0.00326 0.00000 -0.00440 -0.00440 2.82729 R4 2.94396 -0.01255 0.00000 -0.01924 -0.01918 2.92478 R5 2.13601 -0.02916 0.00000 -0.04114 -0.04114 2.09487 R6 2.70050 0.02256 0.00000 0.02708 0.02714 2.72764 R7 2.64695 0.01957 0.00000 0.02045 0.02045 2.66740 R8 2.93840 -0.00497 0.00000 -0.00761 -0.00754 2.93086 R9 2.11305 -0.01259 0.00000 -0.01727 -0.01727 2.09578 R10 2.66482 0.00404 0.00000 0.00433 0.00433 2.66915 R11 2.84431 0.00636 0.00000 0.00712 0.00707 2.85137 R12 2.11538 -0.01215 0.00000 -0.01672 -0.01672 2.09866 R13 2.67299 0.01296 0.00000 0.01408 0.01408 2.68707 R14 2.07062 -0.00639 0.00000 -0.00832 -0.00832 2.06230 R15 2.69711 0.02055 0.00000 0.02313 0.02313 2.72024 R16 1.79113 0.02312 0.00000 0.01981 0.01981 1.81094 R17 1.79078 0.02352 0.00000 0.02014 0.02014 1.81092 R18 2.58310 0.00814 0.00000 0.00770 0.00770 2.59080 R19 2.29316 0.00785 0.00000 0.00429 0.00429 2.29745 R20 2.66998 0.02700 0.00000 0.02921 0.02921 2.69918 R21 2.07083 -0.00236 0.00000 -0.00307 -0.00307 2.06777 R22 2.06603 -0.00109 0.00000 -0.00142 -0.00142 2.06462 R23 2.07312 -0.00011 0.00000 -0.00014 -0.00014 2.07297 R24 2.93630 -0.00928 0.00000 -0.01608 -0.01611 2.92018 R25 2.11388 -0.01271 0.00000 -0.01746 -0.01746 2.09642 R26 2.68337 -0.00257 0.00000 0.00023 0.00007 2.68343 R27 2.90470 -0.00819 0.00000 -0.01260 -0.01256 2.89214 R28 2.92599 -0.00743 0.00000 -0.01338 -0.01321 2.91278 R29 2.11887 -0.01247 0.00000 -0.01998 -0.01997 2.09891 R30 2.65982 0.00988 0.00000 0.01309 0.01308 2.67290 R31 2.62933 0.01535 0.00000 0.01682 0.01683 2.64615 R32 2.95671 0.00026 0.00000 -0.00215 -0.00203 2.95468 R33 2.11684 -0.01263 0.00000 -0.01741 -0.01741 2.09943 R34 2.65454 0.00746 0.00000 0.00788 0.00788 2.66242 R35 2.94551 0.00292 0.00000 0.00426 0.00419 2.94971 R36 2.11811 -0.01475 0.00000 -0.02036 -0.02036 2.09775 R37 2.66768 0.01166 0.00000 0.01257 0.01257 2.68025 R38 2.11064 -0.01216 0.00000 -0.01664 -0.01664 2.09401 R39 6.00973 -0.00322 0.00000 -0.01481 -0.01487 5.99486 R40 2.70163 0.00080 0.00000 0.00141 0.00138 2.70301 R41 6.27589 -0.00573 0.00000 -0.01630 -0.01635 6.25954 R42 1.81366 0.01939 0.00000 0.01727 0.01727 1.83093 R43 1.79205 0.02386 0.00000 0.02047 0.02047 1.81252 R44 2.57053 -0.01548 0.00000 -0.01434 -0.01434 2.55618 R45 2.29863 0.00240 0.00000 0.00098 0.00102 2.29965 R46 2.67244 0.01504 0.00000 0.01633 0.01633 2.68877 R47 6.27459 0.00045 0.00000 0.00040 0.00040 6.27499 R48 2.94245 -0.01295 0.00000 -0.02302 -0.02304 2.91941 R49 2.11743 -0.01060 0.00000 -0.01462 -0.01462 2.10281 R50 2.68943 -0.00029 0.00000 0.00146 0.00138 2.69080 R51 2.89544 -0.00421 0.00000 -0.00745 -0.00739 2.88805 R52 2.95031 -0.01254 0.00000 -0.02048 -0.02033 2.92997 R53 2.12579 -0.02038 0.00000 -0.02840 -0.02840 2.09739 R54 2.68227 0.02229 0.00000 0.02673 0.02677 2.70903 R55 2.65497 0.00847 0.00000 0.00896 0.00896 2.66393 R56 2.96328 -0.00005 0.00000 -0.00167 -0.00160 2.96167 R57 2.11568 -0.01336 0.00000 -0.01839 -0.01839 2.09729 R58 2.66301 0.00568 0.00000 0.00608 0.00608 2.66909 R59 2.94374 -0.00725 0.00000 -0.01157 -0.01167 2.93207 R60 2.11888 -0.01423 0.00000 -0.01967 -0.01967 2.09922 R61 2.67156 0.01217 0.00000 0.01320 0.01320 2.68476 R62 2.10929 -0.01572 0.00000 -0.02147 -0.02147 2.08783 R63 2.70645 0.00055 0.00000 0.00063 0.00063 2.70708 R64 1.79190 0.02481 0.00000 0.02128 0.02128 1.81318 R65 1.79268 0.02289 0.00000 0.01967 0.01967 1.81235 R66 2.58813 -0.00514 0.00000 -0.00579 -0.00573 2.58240 R67 2.29157 -0.00478 0.00000 -0.00260 -0.00260 2.28896 R68 2.67508 0.01488 0.00000 0.01647 0.01648 2.69156 R69 6.29518 -0.00501 0.00000 -0.02008 -0.02009 6.27508 R70 2.06928 -0.00122 0.00000 -0.00159 -0.00159 2.06769 R71 2.07444 -0.00139 0.00000 -0.00225 -0.00222 2.07222 R72 2.06695 -0.00126 0.00000 -0.00163 -0.00163 2.06532 R73 6.30487 0.00146 0.00000 0.00401 0.00401 6.30888 R74 2.93262 -0.01299 0.00000 -0.01953 -0.01949 2.91313 R75 2.11835 -0.01169 0.00000 -0.01614 -0.01614 2.10221 R76 2.69545 -0.00258 0.00000 -0.00342 -0.00342 2.69204 R77 2.89663 -0.00818 0.00000 -0.01192 -0.01192 2.88471 R78 2.95033 -0.01040 0.00000 -0.01619 -0.01623 2.93410 R79 2.10627 -0.01170 0.00000 -0.01593 -0.01593 2.09034 R80 2.66658 0.01608 0.00000 0.01755 0.01749 2.68407 R81 2.64216 0.00886 0.00000 0.00919 0.00919 2.65135 R82 2.93829 -0.00986 0.00000 -0.01437 -0.01437 2.92393 R83 2.11009 -0.01297 0.00000 -0.01773 -0.01773 2.09236 R84 2.64456 0.00892 0.00000 0.00928 0.00928 2.65385 R85 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D292 3.12567 -0.00005 0.00000 -0.00007 -0.00007 3.12560 D293 -1.09451 0.00302 0.00000 0.00824 0.00820 -1.08631 Item Value Threshold Converged? Maximum Force 0.067496 0.000450 NO RMS Force 0.008459 0.000300 NO Maximum Displacement 1.224063 0.001800 NO RMS Displacement 0.221198 0.001200 NO Predicted change in Energy=-6.110821D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 10:03:36 2014, MaxMem= 1048576000 cpu: 3.1 (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 -2.731559 -0.509872 2.278989 2 6 0 -3.748602 -1.212584 0.215641 3 6 0 -5.060163 -1.431752 1.007623 4 6 0 -4.728243 -1.972924 2.422680 5 6 0 -3.552893 -1.247627 3.030318 6 1 0 -5.667567 -2.178272 0.456498 7 1 0 -5.610808 -1.821548 3.079579 8 1 0 -3.403475 -1.324774 4.108607 9 1 0 -3.289307 -2.190007 -0.034540 10 8 0 -2.815996 -0.364752 0.919093 11 8 0 -3.946817 -0.364387 -0.895070 12 8 0 -5.791580 -0.237790 1.193392 13 1 0 -6.079379 0.057304 0.328263 14 8 0 -4.464706 -3.361491 2.266681 15 1 0 -4.351124 -3.737334 3.140852 16 6 0 -1.583951 0.309051 2.779773 17 8 0 -1.806836 1.570716 3.267766 18 8 0 -0.414613 -0.022390 2.750379 19 6 0 -3.115979 2.138223 3.202537 20 1 0 -3.854810 1.519006 3.720230 21 1 0 -3.016546 3.100793 3.709722 22 1 0 -3.438282 2.292827 2.165445 23 6 0 -2.919171 0.493901 -2.829279 24 6 0 -1.081806 -0.813288 -1.950373 25 6 0 -1.571053 -2.049465 -2.730334 26 6 0 -3.131688 -2.005432 -2.814989 27 6 0 -3.765653 -0.680062 -2.287786 28 1 0 -2.926236 0.471184 -3.938401 29 1 0 -1.256706 -2.946111 -2.154607 30 1 0 -3.430726 -2.070308 -3.882067 31 1 0 -4.790451 -0.612919 -2.703919 32 1 0 -1.347036 -0.970916 -0.883393 33 8 0 -1.555014 0.426145 -2.440798 34 8 0 0.290419 -0.567528 -1.818474 35 8 0 -1.072699 -2.136265 -4.045283 36 1 0 -0.130546 -2.350719 -3.973890 37 8 0 -3.703624 -3.096210 -2.111611 38 1 0 -3.580414 -3.885866 -2.641917 39 6 0 -3.451476 1.846518 -2.350353 40 8 0 -4.530024 2.217900 -3.077357 41 8 0 -3.016682 2.543169 -1.452285 42 6 0 1.888817 1.084377 -2.535263 43 6 0 2.747362 -0.300845 -0.729010 44 6 0 3.227913 -1.281884 -1.829284 45 6 0 2.247733 -1.291287 -3.052162 46 6 0 1.140480 -0.213315 -2.912956 47 1 0 2.736800 1.218185 -3.243255 48 1 0 3.264916 -2.290000 -1.366599 49 1 0 2.815874 -1.067940 -3.980244 50 1 0 0.586200 -0.072552 -3.858264 51 1 0 1.885361 -0.746058 -0.189938 52 8 0 2.429008 1.007838 -1.220021 53 8 0 3.773128 0.035201 0.177695 54 8 0 4.495344 -0.939727 -2.350324 55 1 0 5.120277 -0.945798 -1.622277 56 8 0 1.600222 -2.546835 -3.202990 57 1 0 2.269715 -3.195516 -3.428319 58 6 0 1.048211 2.355256 -2.653225 59 8 0 1.460791 3.341562 -1.802087 60 8 0 0.148046 2.545691 -3.441012 61 6 0 0.717400 4.556031 -1.768944 62 1 0 0.862338 5.133141 -2.687178 63 1 0 -0.354604 4.387776 -1.610955 64 1 0 1.148310 5.086885 -0.916309 65 6 0 4.346228 -0.879795 2.374775 66 6 0 5.918101 0.905175 2.699263 67 6 0 4.966046 1.934381 2.032122 68 6 0 3.498989 1.451687 2.125985 69 6 0 3.393794 0.016717 1.558960 70 1 0 4.018820 -0.845132 3.437381 71 1 0 5.258232 2.051108 0.970539 72 1 0 3.154820 1.450236 3.179246 73 1 0 2.351681 -0.354454 1.666310 74 1 0 6.968367 1.072266 2.394940 75 8 0 5.694733 -0.431628 2.274459 76 8 0 5.722217 0.979371 4.086571 77 1 0 6.479490 0.584612 4.520660 78 8 0 5.154755 3.225899 2.550375 79 1 0 4.928315 3.211344 3.483671 80 8 0 2.580566 2.327712 1.502529 81 1 0 2.918370 2.549461 0.629313 82 6 0 4.330266 -2.344081 1.943636 83 8 0 5.148397 -3.099571 2.709255 84 8 0 3.648404 -2.828928 1.060830 85 6 0 5.233335 -4.487563 2.413716 86 1 0 5.598994 -4.657644 1.396338 87 1 0 5.953721 -4.862123 3.144140 88 1 0 4.265695 -4.982392 2.543466 89 6 0 -5.141857 3.466941 -2.777340 90 1 0 -4.441800 4.295528 -2.920955 91 1 0 -5.960892 3.531440 -3.496766 92 1 0 -5.529772 3.484637 -1.754128 93 19 0 -0.404574 1.753889 0.439853 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0699271 0.0375649 0.0353723 Leave Link 202 at Thu Oct 23 10:03:36 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9268.4774300536 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 10:03:36 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= 1.02D-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= 805 810 810 812 812 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 10:03:39 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 10:03:39 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_input0817-190058/Gau-87268.chk" B after Tr= 0.001069 0.006872 0.006841 Rot= 0.999996 0.002176 0.000176 0.001966 Ang= 0.34 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= -3495.79617754210 Leave Link 401 at Thu Oct 23 10:03:58 2014, MaxMem= 1048576000 cpu: 155.2 (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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.88672431888 DIIS: error= 4.07D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.88672431888 IErMin= 1 ErrMin= 4.07D-03 ErrMax= 4.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-02 BMatP= 8.02D-02 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.07D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.935 Goal= None Shift= 0.000 GapD= 0.935 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.47D-04 MaxDP=3.10D-02 OVMax= 5.19D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.47D-04 CP: 9.99D-01 E= -3496.02928587928 Delta-E= -0.142561560397 Rises=F Damp=F DIIS: error= 1.08D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.02928587928 IErMin= 2 ErrMin= 1.08D-03 ErrMax= 1.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-03 BMatP= 8.02D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02 Coeff-Com: -0.200D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.198D-01 0.102D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.51D-04 MaxDP=1.55D-02 DE=-1.43D-01 OVMax= 2.89D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.48D-04 CP: 9.98D-01 1.05D+00 E= -3496.02679286261 Delta-E= 0.002493016664 Rises=F Damp=F DIIS: error= 1.66D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.02928587928 IErMin= 2 ErrMin= 1.08D-03 ErrMax= 1.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-03 BMatP= 2.84D-03 IDIUse=3 WtCom= 1.97D-01 WtEn= 8.03D-01 Coeff-Com: -0.458D-01 0.660D+00 0.386D+00 Coeff-En: 0.000D+00 0.647D+00 0.353D+00 Coeff: -0.902D-02 0.650D+00 0.359D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=8.67D-05 MaxDP=1.19D-02 DE= 2.49D-03 OVMax= 1.90D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.34D-05 CP: 9.98D-01 1.07D+00 4.68D-01 E= -3496.03232429383 Delta-E= -0.005531431212 Rises=F Damp=F DIIS: error= 4.06D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.03232429383 IErMin= 4 ErrMin= 4.06D-04 ErrMax= 4.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-04 BMatP= 2.84D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.06D-03 Coeff-Com: -0.243D-01 0.290D+00 0.195D+00 0.539D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.242D-01 0.288D+00 0.195D+00 0.541D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.92D-05 MaxDP=3.68D-03 DE=-5.53D-03 OVMax= 5.14D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.57D-05 CP: 9.98D-01 1.08D+00 4.71D-01 6.92D-01 E= -3496.03243046142 Delta-E= -0.000106167592 Rises=F Damp=F DIIS: error= 2.42D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.03243046142 IErMin= 5 ErrMin= 2.42D-04 ErrMax= 2.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-05 BMatP= 1.81D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.42D-03 Coeff-Com: -0.674D-02 0.625D-01 0.523D-01 0.364D+00 0.528D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.249D+00 0.751D+00 Coeff: -0.672D-02 0.623D-01 0.522D-01 0.364D+00 0.528D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.43D-06 MaxDP=1.43D-03 DE=-1.06D-04 OVMax= 1.89D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.69D-06 CP: 9.98D-01 1.08D+00 4.74D-01 7.91D-01 7.05D-01 E= -3496.03247198270 Delta-E= -0.000041521283 Rises=F Damp=F DIIS: error= 4.67D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.03247198270 IErMin= 6 ErrMin= 4.67D-05 ErrMax= 4.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-06 BMatP= 5.61D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.364D-02 0.788D-02 0.130D+00 0.258D+00 0.601D+00 Coeff: -0.108D-02 0.364D-02 0.788D-02 0.130D+00 0.258D+00 0.601D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.18D-06 MaxDP=3.25D-04 DE=-4.15D-05 OVMax= 3.73D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.62D-06 CP: 9.98D-01 1.08D+00 4.77D-01 8.08D-01 7.41D-01 CP: 7.57D-01 E= -3496.03247383659 Delta-E= -0.000001853885 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.03247383659 IErMin= 7 ErrMin= 1.25D-05 ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-07 BMatP= 2.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-03-0.628D-02-0.239D-02 0.248D-01 0.751D-01 0.337D+00 Coeff-Com: 0.571D+00 Coeff: 0.266D-03-0.628D-02-0.239D-02 0.248D-01 0.751D-01 0.337D+00 Coeff: 0.571D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=8.91D-07 MaxDP=1.08D-04 DE=-1.85D-06 OVMax= 2.57D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.49D-07 CP: 9.98D-01 1.08D+00 4.78D-01 8.13D-01 7.51D-01 CP: 8.12D-01 6.99D-01 E= -3496.03247417882 Delta-E= -0.000000342230 Rises=F Damp=F DIIS: error= 5.17D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.03247417882 IErMin= 8 ErrMin= 5.17D-06 ErrMax= 5.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-08 BMatP= 4.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-03-0.427D-02-0.231D-02 0.544D-03 0.168D-01 0.134D+00 Coeff-Com: 0.341D+00 0.514D+00 Coeff: 0.276D-03-0.427D-02-0.231D-02 0.544D-03 0.168D-01 0.134D+00 Coeff: 0.341D+00 0.514D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.65D-07 MaxDP=4.23D-05 DE=-3.42D-07 OVMax= 1.14D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.58D-07 CP: 9.98D-01 1.08D+00 4.78D-01 8.13D-01 7.55D-01 CP: 8.32D-01 7.59D-01 6.79D-01 E= -3496.03247423464 Delta-E= -0.000000055818 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.03247423464 IErMin= 9 ErrMin= 1.46D-06 ErrMax= 1.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-09 BMatP= 6.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-03-0.133D-02-0.865D-03-0.350D-02-0.218D-02 0.215D-01 Coeff-Com: 0.102D+00 0.289D+00 0.595D+00 Coeff: 0.107D-03-0.133D-02-0.865D-03-0.350D-02-0.218D-02 0.215D-01 Coeff: 0.102D+00 0.289D+00 0.595D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=1.58D-05 DE=-5.58D-08 OVMax= 4.07D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 9.15D-08 CP: 9.98D-01 1.08D+00 4.78D-01 8.13D-01 7.56D-01 CP: 8.37D-01 7.77D-01 7.68D-01 7.75D-01 E= -3496.03247424073 Delta-E= -0.000000006097 Rises=F Damp=F DIIS: error= 5.97D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.03247424073 IErMin=10 ErrMin= 5.97D-07 ErrMax= 5.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 7.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-04-0.444D-04-0.112D-03-0.223D-02-0.429D-02-0.108D-01 Coeff-Com: 0.592D-03 0.803D-01 0.343D+00 0.593D+00 Coeff: 0.169D-04-0.444D-04-0.112D-03-0.223D-02-0.429D-02-0.108D-01 Coeff: 0.592D-03 0.803D-01 0.343D+00 0.593D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.84D-08 MaxDP=3.96D-06 DE=-6.10D-09 OVMax= 1.19D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.98D-08 CP: 9.98D-01 1.08D+00 4.78D-01 8.14D-01 7.56D-01 CP: 8.38D-01 7.86D-01 7.84D-01 8.56D-01 7.48D-01 E= -3496.03247424195 Delta-E= -0.000000001217 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.03247424195 IErMin=11 ErrMin= 1.75D-07 ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.366D-05 0.130D-03 0.412D-04-0.708D-03-0.185D-02-0.761D-02 Coeff-Com: -0.110D-01 0.780D-02 0.106D+00 0.300D+00 0.608D+00 Coeff: -0.366D-05 0.130D-03 0.412D-04-0.708D-03-0.185D-02-0.761D-02 Coeff: -0.110D-01 0.780D-02 0.106D+00 0.300D+00 0.608D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=1.28D-06 DE=-1.22D-09 OVMax= 3.27D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 9.85D-09 CP: 9.98D-01 1.08D+00 4.78D-01 8.14D-01 7.57D-01 CP: 8.39D-01 7.87D-01 7.93D-01 8.69D-01 8.02D-01 CP: 7.17D-01 E= -3496.03247424207 Delta-E= -0.000000000124 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.03247424207 IErMin=12 ErrMin= 1.01D-07 ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 1.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-05 0.788D-04 0.349D-04-0.187D-03-0.624D-03-0.323D-02 Coeff-Com: -0.636D-02-0.379D-02 0.262D-01 0.110D+00 0.344D+00 0.534D+00 Coeff: -0.371D-05 0.788D-04 0.349D-04-0.187D-03-0.624D-03-0.323D-02 Coeff: -0.636D-02-0.379D-02 0.262D-01 0.110D+00 0.344D+00 0.534D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.25D-09 MaxDP=5.53D-07 DE=-1.24D-10 OVMax= 1.05D-06 SCF Done: E(RB3LYP) = -3496.03247424 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0076 KE= 3.469752710820D+03 PE=-2.670848632451D+04 EE= 1.047422370940D+04 Leave Link 502 at Thu Oct 23 10:09:51 2014, MaxMem= 1048576000 cpu: 2812.2 (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 10:09:52 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 10:09:52 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 10:11:21 2014, MaxMem= 1048576000 cpu: 710.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.61059982D+00-3.62291826D-01 5.30372061D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003256505 -0.003670024 0.000599064 2 6 -0.000087421 0.008425108 -0.013474316 3 6 -0.000327595 -0.002587065 0.003755814 4 6 -0.005035397 -0.001673648 -0.001045993 5 6 -0.001812220 0.002281768 0.002749061 6 1 0.006769752 0.001583851 0.004720090 7 1 0.003744350 0.001439294 -0.007645140 8 1 0.001043768 0.002266685 -0.003629667 9 1 -0.002026067 0.010286671 0.002613947 10 8 0.007912015 -0.005321743 0.017892861 11 8 -0.008763299 -0.021141357 -0.002836386 12 8 0.006364451 -0.001111988 0.009911019 13 1 -0.001850090 0.005224057 -0.010607170 14 8 -0.001206239 0.000692671 -0.011603014 15 1 0.002334791 -0.006438795 0.009906081 16 6 0.016991629 0.018335032 0.019984465 17 8 -0.001138250 -0.016569108 -0.012062854 18 8 -0.004940919 -0.010557799 -0.010099971 19 6 -0.012133821 0.008824694 0.004254052 20 1 0.001590008 0.000927600 -0.000730793 21 1 -0.002454888 -0.000626978 -0.001124384 22 1 0.000525297 -0.000836284 0.000999059 23 6 0.004871946 0.000838213 -0.014774690 24 6 0.007682158 0.007629709 0.011397135 25 6 0.004565607 0.000577246 -0.002695925 26 6 -0.000327307 -0.003308036 0.009764481 27 6 -0.011527155 0.006465535 -0.009477409 28 1 -0.006502719 0.001520146 0.007226151 29 1 -0.005219742 0.007067663 -0.000303395 30 1 0.007476161 0.005551440 0.006098378 31 1 0.009637531 -0.001211178 -0.002291371 32 1 -0.005454469 0.001328511 -0.008903232 33 8 -0.013699047 -0.004320973 0.007145583 34 8 0.008622853 -0.010291946 0.003589652 35 8 -0.007578657 0.006523934 -0.003695736 36 1 0.009403745 -0.004400217 0.000076615 37 8 -0.007871387 0.009378282 0.008778945 38 1 0.001328746 -0.009709006 -0.004884800 39 6 -0.014945620 0.018772773 -0.000557636 40 8 0.014173046 -0.020230202 -0.000786017 41 8 0.008893898 -0.009411714 -0.000442698 42 6 0.005472087 0.003456252 -0.003523624 43 6 0.010919524 0.009576993 0.009874000 44 6 -0.001647098 -0.002397275 -0.000960122 45 6 -0.003802644 0.003919894 -0.001964677 46 6 0.006867024 0.001900368 -0.009138782 47 1 -0.006551016 -0.001747579 0.001237763 48 1 -0.004171790 0.007115592 -0.002499442 49 1 0.000262098 0.001055346 0.010278729 50 1 0.002195234 -0.002031964 0.008675493 51 1 0.008433823 0.004357710 -0.007314097 52 8 -0.017114399 -0.002235301 -0.008852786 53 8 -0.002075481 -0.021671615 0.004496232 54 8 -0.005361251 0.003805898 -0.009065623 55 1 0.007380999 0.001941336 0.010067070 56 8 -0.011184545 0.004121040 0.001918645 57 1 0.006405996 -0.009230262 -0.002978030 58 6 -0.008791813 0.021463115 -0.005034733 59 8 0.004466660 -0.025015577 0.005743053 60 8 0.005541837 -0.008753958 -0.000403586 61 6 -0.000007860 0.009822141 0.001111044 62 1 -0.001056332 -0.001029620 0.000176551 63 1 0.000808882 -0.002150882 -0.002316377 64 1 -0.002346822 0.003371736 -0.002128126 65 6 -0.002476289 0.001787827 0.005497865 66 6 0.002208269 -0.008429323 -0.001961578 67 6 0.001777787 0.001810587 -0.004955818 68 6 -0.002661154 -0.005041491 0.006174871 69 6 0.000381069 -0.002665460 0.009053229 70 1 0.001920672 -0.000747302 -0.006367672 71 1 -0.004194225 -0.008428209 0.005893752 72 1 0.007800380 -0.003868554 -0.005150118 73 1 0.009140501 0.003290924 0.000292431 74 1 -0.006873003 0.004558178 0.004948488 75 8 -0.001233827 -0.002009362 -0.011679521 76 8 -0.008645658 0.015834268 -0.002451784 77 1 0.008406978 -0.005934065 0.005776020 78 8 0.002034017 0.004737738 -0.006040593 79 1 -0.000529791 -0.001605537 0.011552825 80 8 -0.008837744 0.004108259 0.000325176 81 1 0.003294187 0.000080929 -0.011339996 82 6 0.003649687 -0.019478099 0.001748273 83 8 -0.004026807 0.023555601 -0.000259544 84 8 -0.002240389 0.008037267 -0.000463368 85 6 0.002921557 -0.008206135 0.001363661 86 1 -0.000912036 0.000777049 0.000253576 87 1 -0.001048650 -0.002943658 -0.002116194 88 1 0.000090131 0.000955720 -0.000755046 89 6 -0.006785063 0.006590378 -0.000700811 90 1 0.000307318 -0.001228914 0.000504280 91 1 -0.000035521 0.003189721 0.002121033 92 1 0.001034186 -0.000265758 -0.000227898 93 19 0.005117366 -0.000628790 -0.006223969 ------------------------------------------------------------------- Cartesian Forces: Max 0.025015577 RMS 0.007302239 Leave Link 716 at Thu Oct 23 10:11:21 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023162138 RMS 0.004505189 Search for a local minimum. Step number 2 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .45052D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.87D-02 DEPred=-6.11D-02 R= 7.97D-01 TightC=F SS= 1.41D+00 RLast= 4.00D-01 DXNew= 5.0454D-01 1.1990D+00 Trust test= 7.97D-01 RLast= 4.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00299 0.00300 0.00332 0.00488 0.00499 Eigenvalues --- 0.00558 0.00649 0.00724 0.00778 0.00787 Eigenvalues --- 0.00917 0.00932 0.01025 0.01146 0.01176 Eigenvalues --- 0.01179 0.01220 0.01252 0.01259 0.01415 Eigenvalues --- 0.01458 0.01493 0.01500 0.01504 0.01508 Eigenvalues --- 0.01510 0.01521 0.01537 0.01557 0.01570 Eigenvalues --- 0.01601 0.01628 0.01637 0.01648 0.01681 Eigenvalues --- 0.01699 0.01716 0.01726 0.01791 0.01821 Eigenvalues --- 0.02090 0.02131 0.02217 0.02240 0.02353 Eigenvalues --- 0.02529 0.02694 0.02752 0.02773 0.03151 Eigenvalues --- 0.03164 0.03211 0.03232 0.03452 0.03632 Eigenvalues --- 0.04195 0.04271 0.04315 0.04355 0.04389 Eigenvalues --- 0.04430 0.04565 0.04571 0.04638 0.04645 Eigenvalues --- 0.04692 0.04803 0.04816 0.04896 0.04927 Eigenvalues --- 0.04943 0.04972 0.05040 0.05124 0.05219 Eigenvalues --- 0.05324 0.05481 0.05549 0.05609 0.05649 Eigenvalues --- 0.05774 0.05887 0.05987 0.06312 0.06375 Eigenvalues --- 0.06442 0.06525 0.06683 0.06739 0.06853 Eigenvalues --- 0.06858 0.06917 0.07005 0.07108 0.07266 Eigenvalues --- 0.07343 0.07363 0.07602 0.07696 0.08042 Eigenvalues --- 0.08232 0.08381 0.08486 0.08836 0.09528 Eigenvalues --- 0.09816 0.09996 0.10042 0.10093 0.10124 Eigenvalues --- 0.10551 0.10592 0.10818 0.10892 0.10897 Eigenvalues --- 0.11008 0.11019 0.11085 0.11454 0.11658 Eigenvalues --- 0.12038 0.12356 0.13110 0.13817 0.14345 Eigenvalues --- 0.14862 0.15032 0.15318 0.15675 0.15869 Eigenvalues --- 0.15998 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 0.16028 0.16388 0.16457 Eigenvalues --- 0.16543 0.17064 0.17401 0.17598 0.17662 Eigenvalues --- 0.18164 0.18860 0.19079 0.19319 0.19518 Eigenvalues --- 0.19772 0.19787 0.20255 0.20361 0.22089 Eigenvalues --- 0.23071 0.23769 0.24037 0.24820 0.24947 Eigenvalues --- 0.24986 0.24992 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25220 Eigenvalues --- 0.25422 0.25550 0.25692 0.26228 0.26288 Eigenvalues --- 0.26462 0.26613 0.26687 0.26746 0.26761 Eigenvalues --- 0.27105 0.27242 0.27959 0.28058 0.29138 Eigenvalues --- 0.30018 0.30801 0.31129 0.31153 0.31196 Eigenvalues --- 0.31312 0.31447 0.31469 0.31503 0.31531 Eigenvalues --- 0.31582 0.31617 0.31684 0.31735 0.31836 Eigenvalues --- 0.31893 0.31912 0.31941 0.32105 0.32537 Eigenvalues --- 0.34008 0.34140 0.34150 0.34229 0.34239 Eigenvalues --- 0.34241 0.34242 0.34246 0.34378 0.34433 Eigenvalues --- 0.34457 0.34461 0.36402 0.38263 0.38754 Eigenvalues --- 0.39442 0.39751 0.39980 0.40379 0.40678 Eigenvalues --- 0.41076 0.41734 0.41916 0.42137 0.42842 Eigenvalues --- 0.43282 0.43371 0.43396 0.43459 0.43691 Eigenvalues --- 0.43946 0.44105 0.44161 0.44807 0.44908 Eigenvalues --- 0.45127 0.45689 0.45907 0.47361 0.48364 Eigenvalues --- 0.50309 0.52613 0.53138 0.54762 0.55050 Eigenvalues --- 0.55994 0.57283 0.57732 0.58008 0.58065 Eigenvalues --- 0.58121 0.58166 0.58206 0.62070 0.92582 Eigenvalues --- 0.97026 0.98516 0.98752 RFO step: Lambda=-7.12961492D-02 EMin= 2.98859448D-03 Quartic linear search produced a step of 0.65380. Iteration 1 RMS(Cart)= 0.33178877 RMS(Int)= 0.01174520 Iteration 2 RMS(Cart)= 0.05521027 RMS(Int)= 0.00065972 Iteration 3 RMS(Cart)= 0.00111412 RMS(Int)= 0.00059428 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00059428 ITry= 1 IFail=0 DXMaxC= 1.66D+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 2.52359 -0.00500 -0.00541 -0.00857 -0.01427 2.50933 R2 2.58934 -0.00137 -0.00816 0.00090 -0.00746 2.58188 R3 2.82729 -0.00106 -0.00287 -0.00295 -0.00583 2.82146 R4 2.92478 -0.00681 -0.01254 -0.02708 -0.03943 2.88535 R5 2.09487 -0.01050 -0.02690 -0.03138 -0.05828 2.03659 R6 2.72764 0.00802 0.01774 0.01964 0.03748 2.76512 R7 2.66740 -0.00078 0.01337 -0.00614 0.00723 2.67462 R8 2.93086 -0.00627 -0.00493 -0.02826 -0.03295 2.89791 R9 2.09578 -0.00712 -0.01129 -0.02299 -0.03429 2.06150 R10 2.66915 0.00105 0.00283 0.00216 0.00499 2.67415 R11 2.85137 -0.00086 0.00462 -0.00541 -0.00089 2.85049 R12 2.09866 -0.00730 -0.01093 -0.02389 -0.03483 2.06384 R13 2.68707 0.00601 0.00920 0.01475 0.02396 2.71103 R14 2.06230 -0.00360 -0.00544 -0.01101 -0.01645 2.04586 R15 2.72024 -0.00009 0.01512 -0.00496 0.01017 2.73041 R16 1.81094 0.01174 0.01295 0.02304 0.03599 1.84693 R17 1.81092 0.01184 0.01317 0.02319 0.03635 1.84727 R18 2.59080 -0.00849 0.00503 -0.02273 -0.01770 2.57310 R19 2.29745 -0.00163 0.00280 -0.00289 -0.00009 2.29737 R20 2.69918 0.01457 0.01909 0.03657 0.05567 2.75485 R21 2.06777 -0.00194 -0.00201 -0.00626 -0.00826 2.05951 R22 2.06462 -0.00130 -0.00093 -0.00429 -0.00521 2.05941 R23 2.07297 -0.00122 -0.00009 -0.00433 -0.00442 2.06855 R24 2.92018 0.00180 -0.01054 0.00673 -0.00464 2.91555 R25 2.09642 -0.00721 -0.01142 -0.02334 -0.03475 2.06167 R26 2.68343 0.00111 0.00004 0.00076 0.00052 2.68396 R27 2.89214 -0.00141 -0.00821 -0.00671 -0.01468 2.87746 R28 2.91278 -0.00635 -0.00864 -0.01773 -0.02599 2.88678 R29 2.09891 -0.00672 -0.01305 -0.02655 -0.03951 2.05939 R30 2.67290 0.00215 0.00855 0.00309 0.01225 2.68515 R31 2.64615 0.00347 0.01100 0.00688 0.01810 2.66426 R32 2.95468 -0.00181 -0.00133 -0.00547 -0.00640 2.94828 R33 2.09943 -0.00734 -0.01138 -0.02392 -0.03531 2.06412 R34 2.66242 0.00389 0.00515 0.00949 0.01465 2.67707 R35 2.94971 -0.00879 0.00274 -0.04352 -0.04094 2.90877 R36 2.09775 -0.00820 -0.01331 -0.02658 -0.03989 2.05787 R37 2.68025 0.00482 0.00822 0.01148 0.01970 2.69995 R38 2.09401 -0.00813 -0.01088 -0.02686 -0.03774 2.05627 R39 5.99486 -0.00109 -0.00972 -0.00387 -0.01386 5.98101 R40 2.70301 0.00107 0.00091 0.00377 0.00469 2.70770 R41 6.25954 -0.00532 -0.01069 -0.05357 -0.06472 6.19482 R42 1.83093 0.01012 0.01129 0.02074 0.03203 1.86296 R43 1.81252 0.01086 0.01339 0.02099 0.03437 1.84690 R44 2.55618 -0.01070 -0.00938 -0.02367 -0.03304 2.52314 R45 2.29965 -0.00246 0.00066 -0.00415 -0.00326 2.29639 R46 2.68877 0.00999 0.01068 0.02591 0.03659 2.72535 R47 6.27499 -0.00184 0.00026 -0.02204 -0.02175 6.25324 R48 2.91941 -0.00599 -0.01507 -0.02605 -0.04096 2.87845 R49 2.10281 -0.00599 -0.00956 -0.01945 -0.02901 2.07380 R50 2.69080 -0.00294 0.00090 -0.00736 -0.00675 2.68405 R51 2.88805 -0.00178 -0.00483 -0.00636 -0.01088 2.87717 R52 2.92997 -0.00695 -0.01329 -0.02581 -0.03863 2.89134 R53 2.09739 -0.01185 -0.01857 -0.03908 -0.05765 2.03974 R54 2.70903 0.00625 0.01750 0.01611 0.03369 2.74272 R55 2.66393 -0.00421 0.00586 -0.01369 -0.00783 2.65610 R56 2.96167 -0.00170 -0.00105 -0.00840 -0.00927 2.95241 R57 2.09729 -0.00764 -0.01202 -0.02482 -0.03684 2.06045 R58 2.66909 0.00284 0.00398 0.00695 0.01093 2.68002 R59 2.93207 -0.00743 -0.00763 -0.02986 -0.03780 2.89426 R60 2.09922 -0.00824 -0.01286 -0.02692 -0.03978 2.05943 R61 2.68476 0.00681 0.00863 0.01722 0.02584 2.71060 R62 2.08783 -0.00878 -0.01404 -0.02817 -0.04221 2.04562 R63 2.70708 -0.00063 0.00041 -0.00207 -0.00166 2.70542 R64 1.81318 0.01243 0.01392 0.02438 0.03830 1.85148 R65 1.81235 0.01141 0.01286 0.02240 0.03526 1.84760 R66 2.58240 -0.00631 -0.00375 -0.01673 -0.02018 2.56223 R67 2.28896 -0.00523 -0.00170 -0.00691 -0.00861 2.28035 R68 2.69156 0.00901 0.01078 0.02416 0.03501 2.72656 R69 6.27508 -0.00333 -0.01314 -0.03628 -0.04963 6.22545 R70 2.06769 -0.00083 -0.00104 -0.00261 -0.00365 2.06404 R71 2.07222 -0.00095 -0.00145 -0.00328 -0.00453 2.06768 R72 2.06532 -0.00095 -0.00107 -0.00300 -0.00407 2.06125 R73 6.30888 0.00166 0.00262 0.01665 0.01928 6.32815 R74 2.91313 -0.00760 -0.01274 -0.02682 -0.03938 2.87375 R75 2.10221 -0.00667 -0.01055 -0.02172 -0.03228 2.06993 R76 2.69204 -0.00030 -0.00223 -0.00151 -0.00375 2.68828 R77 2.88471 -0.00251 -0.00779 -0.00730 -0.01510 2.86961 R78 2.93410 -0.00521 -0.01061 -0.01925 -0.03006 2.90404 R79 2.09034 -0.00720 -0.01041 -0.02337 -0.03378 2.05656 R80 2.68407 0.00718 0.01144 0.01671 0.02787 2.71194 R81 2.65135 0.00384 0.00601 0.00890 0.01491 2.66625 R82 2.92393 -0.00625 -0.00939 -0.02140 -0.03078 2.89314 R83 2.09236 -0.00765 -0.01159 -0.02477 -0.03636 2.05600 R84 2.65385 0.00512 0.00607 0.01247 0.01854 2.67238 R85 2.92250 -0.00920 -0.01534 -0.03333 -0.04838 2.87412 R86 2.09394 -0.00731 -0.01051 -0.02390 -0.03440 2.05954 R87 2.67222 0.01105 0.01275 0.02743 0.04018 2.71240 R88 2.10031 -0.00964 -0.01478 -0.03178 -0.04656 2.05375 R89 1.81032 0.01171 0.01243 0.02311 0.03555 1.84587 R90 1.81505 0.01138 0.01284 0.02243 0.03528 1.85033 R91 1.81826 0.01147 0.01236 0.02295 0.03531 1.85357 R92 2.55377 -0.01056 -0.00881 -0.02334 -0.03215 2.52162 R93 2.29845 -0.00161 -0.00008 -0.00226 -0.00234 2.29611 R94 2.68652 0.00952 0.00962 0.02483 0.03445 2.72097 R95 2.06810 -0.00066 -0.00075 -0.00210 -0.00285 2.06525 R96 2.06385 -0.00110 -0.00114 -0.00350 -0.00464 2.05921 R97 2.06838 -0.00060 -0.00070 -0.00190 -0.00261 2.06578 R98 2.06773 -0.00080 -0.00098 -0.00252 -0.00350 2.06423 R99 2.06366 -0.00118 -0.00130 -0.00375 -0.00505 2.05861 R100 2.06815 -0.00058 -0.00066 -0.00185 -0.00251 2.06564 A1 2.18828 0.00184 -0.00286 0.01202 0.00876 2.19704 A2 2.19670 0.00450 0.01644 0.01285 0.02942 2.22612 A3 1.89810 -0.00636 -0.01363 -0.02502 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0.00097 0.00870 0.00953 1.05897 D234 -1.03286 0.00107 0.00411 0.01076 0.01462 -1.01823 D235 1.02536 -0.00096 -0.00105 -0.00553 -0.00649 1.01887 D236 -1.05038 0.00163 0.00179 0.01322 0.01493 -1.03545 D237 -3.13268 0.00191 0.00493 0.01528 0.02003 -3.11264 D238 -1.08539 -0.00209 -0.00148 -0.00993 -0.01141 -1.09680 D239 3.12206 0.00051 0.00136 0.00882 0.01001 3.13207 D240 1.03976 0.00079 0.00450 0.01088 0.01511 1.05487 D241 1.01290 -0.00087 0.00016 -0.00225 -0.00236 1.01054 D242 -1.06783 -0.00080 -0.00103 -0.00246 -0.00374 -1.07158 D243 -3.09209 -0.00236 -0.00571 -0.01165 -0.01770 -3.10979 D244 -3.10996 -0.00131 -0.00439 -0.01526 -0.01971 -3.12967 D245 -0.01282 -0.00066 -0.00123 -0.00849 -0.00992 -0.02274 D246 -1.03198 -0.00103 -0.00284 -0.01172 -0.01458 -1.04656 D247 2.06517 -0.00039 0.00032 -0.00495 -0.00479 2.06038 D248 1.01979 0.00015 0.00056 -0.00480 -0.00397 1.01583 D249 -2.16625 0.00080 0.00372 0.00197 0.00582 -2.16043 D250 2.85420 0.00107 0.00406 0.02166 0.02525 2.87945 D251 0.74832 0.00415 0.01313 0.04763 0.06037 0.80870 D252 -1.21808 0.00152 0.00386 0.02003 0.02342 -1.19466 D253 0.85559 0.00199 0.00558 0.02040 0.02603 0.88162 D254 -1.25028 0.00507 0.01465 0.04637 0.06116 -1.18912 D255 3.06650 0.00245 0.00538 0.01877 0.02420 3.09070 D256 -1.24960 -0.00449 -0.01478 -0.02241 -0.03675 -1.28635 D257 2.92771 -0.00142 -0.00571 0.00357 -0.00163 2.92609 D258 0.96131 -0.00404 -0.01498 -0.02403 -0.03858 0.92273 D259 -0.90843 -0.00234 -0.00689 -0.02618 -0.03304 -0.94147 D260 -3.00150 -0.00058 -0.00077 -0.01234 -0.01190 -3.01340 D261 1.18523 -0.00518 -0.01269 -0.03079 -0.04431 1.14091 D262 -2.81641 0.00069 0.00490 0.00701 0.01050 -2.80591 D263 -0.65840 -0.00527 -0.01628 -0.04097 -0.05688 -0.71528 D264 1.31148 0.00224 0.00501 0.00177 0.00782 1.31930 D265 -0.92605 -0.00009 -0.00046 0.00570 0.00520 -0.92085 D266 1.17060 -0.00117 -0.00521 -0.00646 -0.01152 1.15908 D267 -3.11247 0.00337 0.00796 0.03417 0.04206 -3.07041 D268 1.16633 -0.00226 -0.00702 -0.01650 -0.02346 1.14287 D269 -3.02021 -0.00334 -0.01176 -0.02867 -0.04018 -3.06039 D270 -1.02009 0.00120 0.00140 0.01197 0.01340 -1.00669 D271 -3.12285 0.00153 0.00422 0.01815 0.02232 -3.10053 D272 -1.02620 0.00045 -0.00052 0.00599 0.00560 -1.02060 D273 0.97391 0.00499 0.01264 0.04662 0.05918 1.03309 D274 -1.10266 0.00125 0.00422 0.02220 0.02648 -1.07618 D275 1.08256 0.00156 0.00376 0.01621 0.01952 1.10208 D276 -3.13249 0.00146 0.00350 0.02046 0.02435 -3.10814 D277 -1.07976 -0.00232 -0.00240 -0.02133 -0.02344 -1.10320 D278 1.01669 -0.00107 -0.00188 -0.01243 -0.01456 1.00213 D279 3.09610 0.00051 0.00076 0.00634 0.00635 3.10245 D280 3.08966 0.00044 0.00621 0.00081 0.00755 3.09722 D281 -1.09707 0.00169 0.00673 0.00971 0.01644 -1.08063 D282 0.98234 0.00327 0.00937 0.02848 0.03735 1.01969 D283 1.12334 -0.00278 -0.00224 -0.03484 -0.03651 1.08684 D284 -3.06339 -0.00153 -0.00172 -0.02594 -0.02763 -3.09101 D285 -0.98398 0.00004 0.00091 -0.00717 -0.00671 -0.99069 D286 0.83585 0.00126 0.00430 0.01299 0.01710 0.85295 D287 -1.32902 0.00208 0.00771 0.02864 0.03595 -1.29307 D288 2.91845 0.00136 0.00582 0.01794 0.02435 2.94280 D289 -3.13833 -0.00005 0.00046 0.00130 0.00197 -3.13636 D290 0.04539 -0.00013 -0.00140 -0.00313 -0.00474 0.04065 D291 1.05473 -0.00177 -0.00506 -0.01178 -0.01656 1.03817 D292 3.12560 -0.00002 -0.00005 0.00016 0.00009 3.12569 D293 -1.08631 0.00191 0.00536 0.01326 0.01837 -1.06793 Item Value Threshold Converged? Maximum Force 0.023162 0.000450 NO RMS Force 0.004505 0.000300 NO Maximum Displacement 1.657790 0.001800 NO RMS Displacement 0.372027 0.001200 NO Predicted change in Energy=-5.392830D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 10:11:22 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 -2.967632 -0.905933 2.581583 2 6 0 -3.752224 -1.086471 0.284537 3 6 0 -5.100027 -1.451217 0.902354 4 6 0 -4.940915 -2.312052 2.161436 5 6 0 -3.854465 -1.772015 3.057704 6 1 0 -5.624970 -2.060346 0.165161 7 1 0 -5.889863 -2.269579 2.700371 8 1 0 -3.819728 -2.070629 4.097747 9 1 0 -3.282398 -1.978495 -0.096290 10 8 0 -2.898097 -0.457913 1.292730 11 8 0 -3.947509 -0.125720 -0.736264 12 8 0 -5.814555 -0.283043 1.259170 13 1 0 -5.993806 0.218923 0.439949 14 8 0 -4.666713 -3.640782 1.695165 15 1 0 -4.655144 -4.256677 2.454187 16 6 0 -1.889193 -0.200595 3.335687 17 8 0 -2.279417 0.935553 3.976715 18 8 0 -0.722575 -0.528460 3.238392 19 6 0 -3.661519 1.397642 3.938517 20 1 0 -4.343912 0.641741 4.326736 21 1 0 -3.705065 2.284968 4.569707 22 1 0 -3.963057 1.656621 2.918606 23 6 0 -2.869957 0.757422 -2.743257 24 6 0 -1.044619 -0.608090 -1.831671 25 6 0 -1.629923 -1.831375 -2.534957 26 6 0 -3.183853 -1.709115 -2.601712 27 6 0 -3.759754 -0.354866 -2.150438 28 1 0 -2.944471 0.686179 -3.829362 29 1 0 -1.380094 -2.700817 -1.922797 30 1 0 -3.443656 -1.783926 -3.656594 31 1 0 -4.752059 -0.260135 -2.586770 32 1 0 -1.286278 -0.672607 -0.770978 33 8 0 -1.504632 0.620941 -2.376546 34 8 0 0.360562 -0.503286 -1.784792 35 8 0 -1.158202 -1.994871 -3.860713 36 1 0 -0.218371 -2.287298 -3.805262 37 8 0 -3.862654 -2.714228 -1.846524 38 1 0 -3.798744 -3.565744 -2.321939 39 6 0 -3.278777 2.167637 -2.339864 40 8 0 -4.359111 2.511869 -3.044926 41 8 0 -2.702846 2.867796 -1.530676 42 6 0 2.002963 0.936377 -2.744026 43 6 0 2.821848 -0.335618 -0.795736 44 6 0 3.202932 -1.407230 -1.819169 45 6 0 2.187618 -1.473840 -3.004761 46 6 0 1.175407 -0.325731 -2.949942 47 1 0 2.815105 0.935063 -3.482085 48 1 0 3.163501 -2.354366 -1.280443 49 1 0 2.750894 -1.370886 -3.932013 50 1 0 0.600899 -0.239635 -3.863355 51 1 0 1.956148 -0.683013 -0.252641 52 8 0 2.545254 0.939562 -1.431293 53 8 0 3.856860 -0.070383 0.117485 54 8 0 4.488323 -1.157264 -2.363771 55 1 0 5.121389 -1.121130 -1.616875 56 8 0 1.432137 -2.693064 -3.019301 57 1 0 2.030788 -3.445814 -3.195082 58 6 0 1.254239 2.239293 -2.988820 59 8 0 1.798397 3.232188 -2.242869 60 8 0 0.358192 2.366590 -3.786970 61 6 0 1.160788 4.524035 -2.322632 62 1 0 1.295638 4.972456 -3.309410 63 1 0 0.091809 4.448039 -2.101909 64 1 0 1.650638 5.141590 -1.568679 65 6 0 4.437399 -0.760465 2.382516 66 6 0 5.897716 1.142139 2.532761 67 6 0 4.919480 2.020250 1.736779 68 6 0 3.491876 1.482531 1.866081 69 6 0 3.471564 0.007947 1.494085 70 1 0 4.115728 -0.645052 3.423201 71 1 0 5.211301 1.983450 0.689305 72 1 0 3.159590 1.591762 2.898289 73 1 0 2.458617 -0.361130 1.631396 74 1 0 6.922043 1.356148 2.233898 75 8 0 5.758648 -0.254576 2.233850 76 8 0 5.653510 1.458169 3.885974 77 1 0 6.424050 1.180781 4.418372 78 8 0 5.049134 3.376958 2.114134 79 1 0 4.823123 3.443818 3.064497 80 8 0 2.531329 2.196622 1.073852 81 1 0 2.889121 2.278904 0.164285 82 6 0 4.461906 -2.247813 2.077327 83 8 0 5.314861 -2.863207 2.898512 84 8 0 3.770967 -2.783720 1.233673 85 6 0 5.434794 -4.284958 2.704897 86 1 0 5.772563 -4.504299 1.688927 87 1 0 6.169650 -4.637538 3.428145 88 1 0 4.472917 -4.775896 2.874529 89 6 0 -4.872132 3.837959 -2.803641 90 1 0 -4.109889 4.584090 -3.039198 91 1 0 -5.734222 3.963381 -3.457704 92 1 0 -5.172836 3.947991 -1.758503 93 19 0 -0.025087 2.050941 0.233503 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0661075 0.0378244 0.0338188 Leave Link 202 at Thu Oct 23 10:11:22 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9184.1677516859 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 10:11:22 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 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= 814 814 815 815 815 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 10:11:25 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 10:11:25 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0817-190058/Gau-87268.chk" B after Tr= 0.030134 0.023358 -0.000094 Rot= 0.999997 0.001627 -0.001455 0.001479 Ang= 0.30 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= -3495.82135434632 Leave Link 401 at Thu Oct 23 10:11:44 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= -3495.69299507955 DIIS: error= 7.13D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.69299507955 IErMin= 1 ErrMin= 7.13D-03 ErrMax= 7.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-01 BMatP= 1.99D-01 IDIUse=3 WtCom= 9.29D-01 WtEn= 7.13D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.907 Goal= None Shift= 0.000 GapD= 0.907 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.65D-04 MaxDP=4.36D-02 OVMax= 7.04D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.64D-04 CP: 9.96D-01 E= -3496.03701402837 Delta-E= -0.344018948819 Rises=F Damp=F DIIS: error= 1.70D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.03701402837 IErMin= 2 ErrMin= 1.70D-03 ErrMax= 1.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.61D-03 BMatP= 1.99D-01 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.70D-02 Coeff-Com: 0.472D-02 0.995D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.464D-02 0.995D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.55D-04 MaxDP=2.89D-02 DE=-3.44D-01 OVMax= 4.37D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.54D-04 CP: 9.95D-01 1.02D+00 E= -3496.02885412887 Delta-E= 0.008159899497 Rises=F Damp=F DIIS: error= 3.05D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.03701402837 IErMin= 2 ErrMin= 1.70D-03 ErrMax= 3.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-02 BMatP= 9.61D-03 IDIUse=3 WtCom= 1.53D-01 WtEn= 8.47D-01 Coeff-Com: -0.436D-01 0.640D+00 0.404D+00 Coeff-En: 0.000D+00 0.648D+00 0.352D+00 Coeff: -0.668D-02 0.647D+00 0.360D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.46D-04 MaxDP=1.98D-02 DE= 8.16D-03 OVMax= 3.49D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 5.15D-05 CP: 9.96D-01 1.06D+00 4.78D-01 E= -3496.04622417528 Delta-E= -0.017370046409 Rises=F Damp=F DIIS: error= 3.77D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.04622417528 IErMin= 4 ErrMin= 3.77D-04 ErrMax= 3.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-04 BMatP= 9.61D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.77D-03 Coeff-Com: -0.229D-01 0.276D+00 0.171D+00 0.576D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.228D-01 0.274D+00 0.170D+00 0.578D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.97D-05 MaxDP=3.82D-03 DE=-1.74D-02 OVMax= 7.06D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.46D-05 CP: 9.96D-01 1.06D+00 4.69D-01 7.07D-01 E= -3496.04642518270 Delta-E= -0.000201007415 Rises=F Damp=F DIIS: error= 2.96D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.04642518270 IErMin= 5 ErrMin= 2.96D-04 ErrMax= 2.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-04 BMatP= 3.46D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.96D-03 Coeff-Com: -0.730D-02 0.718D-01 0.428D-01 0.380D+00 0.513D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.273D+00 0.727D+00 Coeff: -0.728D-02 0.716D-01 0.427D-01 0.380D+00 0.513D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=2.02D-03 DE=-2.01D-04 OVMax= 2.76D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 8.15D-06 CP: 9.96D-01 1.06D+00 4.67D-01 8.05D-01 6.47D-01 E= -3496.04652518775 Delta-E= -0.000100005054 Rises=F Damp=F DIIS: error= 9.51D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.04652518775 IErMin= 6 ErrMin= 9.51D-05 ErrMax= 9.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.30D-06 BMatP= 1.31D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-02 0.832D-02 0.436D-02 0.141D+00 0.281D+00 0.567D+00 Coeff: -0.145D-02 0.832D-02 0.436D-02 0.141D+00 0.281D+00 0.567D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.01D-06 MaxDP=4.86D-04 DE=-1.00D-04 OVMax= 7.56D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.82D-06 CP: 9.96D-01 1.06D+00 4.71D-01 8.25D-01 6.85D-01 CP: 7.14D-01 E= -3496.04653185821 Delta-E= -0.000006670458 Rises=F Damp=F DIIS: error= 3.75D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.04653185821 IErMin= 7 ErrMin= 3.75D-05 ErrMax= 3.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-06 BMatP= 9.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-04-0.373D-02-0.248D-02 0.410D-01 0.111D+00 0.354D+00 Coeff-Com: 0.501D+00 Coeff: -0.277D-04-0.373D-02-0.248D-02 0.410D-01 0.111D+00 0.354D+00 Coeff: 0.501D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=2.82D-04 DE=-6.67D-06 OVMax= 4.98D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.12D-06 CP: 9.96D-01 1.07D+00 4.71D-01 8.25D-01 7.04D-01 CP: 7.53D-01 5.86D-01 E= -3496.04653318903 Delta-E= -0.000001330825 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.04653318903 IErMin= 8 ErrMin= 1.19D-05 ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-07 BMatP= 1.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-03-0.396D-02-0.244D-02 0.286D-02 0.231D-01 0.130D+00 Coeff-Com: 0.305D+00 0.545D+00 Coeff: 0.233D-03-0.396D-02-0.244D-02 0.286D-02 0.231D-01 0.130D+00 Coeff: 0.305D+00 0.545D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.94D-07 MaxDP=8.05D-05 DE=-1.33D-06 OVMax= 1.69D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.79D-07 CP: 9.96D-01 1.07D+00 4.71D-01 8.26D-01 7.05D-01 CP: 7.73D-01 6.76D-01 7.18D-01 E= -3496.04653337777 Delta-E= -0.000000188731 Rises=F Damp=F DIIS: error= 3.89D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.04653337777 IErMin= 9 ErrMin= 3.89D-06 ErrMax= 3.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-08 BMatP= 2.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-03-0.163D-02-0.100D-02-0.239D-02 0.966D-03 0.332D-01 Coeff-Com: 0.109D+00 0.283D+00 0.579D+00 Coeff: 0.118D-03-0.163D-02-0.100D-02-0.239D-02 0.966D-03 0.332D-01 Coeff: 0.109D+00 0.283D+00 0.579D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.74D-07 MaxDP=2.66D-05 DE=-1.89D-07 OVMax= 3.34D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.38D-07 CP: 9.96D-01 1.07D+00 4.71D-01 8.27D-01 7.05D-01 CP: 7.78D-01 6.85D-01 7.76D-01 8.43D-01 E= -3496.04653339103 Delta-E= -0.000000013266 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.04653339103 IErMin=10 ErrMin= 1.26D-06 ErrMax= 1.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-09 BMatP= 1.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-04-0.108D-03-0.671D-04-0.194D-02-0.414D-02-0.768D-02 Coeff-Com: 0.480D-03 0.515D-01 0.318D+00 0.644D+00 Coeff: 0.195D-04-0.108D-03-0.671D-04-0.194D-02-0.414D-02-0.768D-02 Coeff: 0.480D-03 0.515D-01 0.318D+00 0.644D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=7.14D-08 MaxDP=1.14D-05 DE=-1.33D-08 OVMax= 1.84D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 4.99D-08 CP: 9.96D-01 1.07D+00 4.71D-01 8.27D-01 7.06D-01 CP: 7.80D-01 6.92D-01 7.97D-01 9.15D-01 8.25D-01 E= -3496.04653339343 Delta-E= -0.000000002401 Rises=F Damp=F DIIS: error= 4.76D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.04653339343 IErMin=11 ErrMin= 4.76D-07 ErrMax= 4.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-10 BMatP= 2.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-06 0.933D-04 0.568D-04-0.896D-03-0.244D-02-0.765D-02 Coeff-Com: -0.101D-01 0.229D-02 0.128D+00 0.378D+00 0.513D+00 Coeff: 0.201D-06 0.933D-04 0.568D-04-0.896D-03-0.244D-02-0.765D-02 Coeff: -0.101D-01 0.229D-02 0.128D+00 0.378D+00 0.513D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.76D-08 MaxDP=3.04D-06 DE=-2.40D-09 OVMax= 4.29D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.89D-08 CP: 9.96D-01 1.07D+00 4.71D-01 8.27D-01 7.06D-01 CP: 7.80D-01 6.92D-01 8.02D-01 9.34D-01 8.64D-01 CP: 6.80D-01 E= -3496.04653339390 Delta-E= -0.000000000464 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.04653339390 IErMin=12 ErrMin= 1.81D-07 ErrMax= 1.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-11 BMatP= 4.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-05 0.778D-04 0.475D-04-0.274D-03-0.905D-03-0.368D-02 Coeff-Com: -0.641D-02-0.662D-02 0.322D-01 0.140D+00 0.329D+00 0.517D+00 Coeff: -0.302D-05 0.778D-04 0.475D-04-0.274D-03-0.905D-03-0.368D-02 Coeff: -0.641D-02-0.662D-02 0.322D-01 0.140D+00 0.329D+00 0.517D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=1.36D-06 DE=-4.64D-10 OVMax= 1.84D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.87D-09 CP: 9.96D-01 1.07D+00 4.71D-01 8.27D-01 7.06D-01 CP: 7.80D-01 6.92D-01 8.04D-01 9.42D-01 8.74D-01 CP: 7.35D-01 6.45D-01 E= -3496.04653339402 Delta-E= -0.000000000122 Rises=F Damp=F DIIS: error= 5.98D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3496.04653339402 IErMin=13 ErrMin= 5.98D-08 ErrMax= 5.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-12 BMatP= 8.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-05 0.321D-04 0.196D-04-0.349D-04-0.187D-03-0.109D-02 Coeff-Com: -0.232D-02-0.433D-02 0.477D-03 0.279D-01 0.122D+00 0.311D+00 Coeff-Com: 0.547D+00 Coeff: -0.171D-05 0.321D-04 0.196D-04-0.349D-04-0.187D-03-0.109D-02 Coeff: -0.232D-02-0.433D-02 0.477D-03 0.279D-01 0.122D+00 0.311D+00 Coeff: 0.547D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.45D-09 MaxDP=3.80D-07 DE=-1.22D-10 OVMax= 5.46D-07 SCF Done: E(RB3LYP) = -3496.04653339 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0075 KE= 3.470040985137D+03 PE=-2.654086902038D+04 EE= 1.039061375016D+04 Leave Link 502 at Thu Oct 23 10:17:57 2014, MaxMem= 1048576000 cpu: 2969.5 (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 10:17:57 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 10:17:58 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 10:19:23 2014, MaxMem= 1048576000 cpu: 681.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-6.39705860D-01 2.56428369D-01 2.82594841D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092252 -0.002418567 -0.005990166 2 6 -0.003830001 0.003437131 0.009376737 3 6 -0.000610284 0.001220302 -0.000427316 4 6 0.006461828 -0.003295175 0.002124970 5 6 -0.006750844 -0.004838542 -0.003343354 6 1 -0.004321349 -0.000863591 -0.002952632 7 1 -0.004714109 -0.001049489 0.000511200 8 1 0.000299742 0.000101271 0.002215755 9 1 0.007524461 -0.003529737 0.003621703 10 8 -0.000778461 0.004473093 -0.021320614 11 8 0.007181863 0.003558147 0.004892732 12 8 -0.004710625 0.004004031 -0.001177710 13 1 0.004139515 -0.004256276 0.005223461 14 8 -0.001279114 -0.003357904 0.002547771 15 1 0.000380096 0.006764223 -0.004145997 16 6 -0.000837622 0.011687847 -0.003953865 17 8 0.007329837 -0.004033269 0.000957666 18 8 -0.006392420 0.008604527 0.007559919 19 6 0.001054650 -0.002998170 -0.001142435 20 1 0.000670629 -0.000681529 0.000560332 21 1 0.004239122 -0.000134613 0.000703412 22 1 0.001773946 -0.001851076 -0.000039384 23 6 0.009764050 -0.007350668 0.006684608 24 6 0.004557257 0.007036667 -0.004370436 25 6 -0.000846398 -0.000253013 -0.004847931 26 6 -0.001231094 -0.004453932 0.008243041 27 6 0.001034523 0.001099623 0.005876539 28 1 -0.001616704 -0.000261856 -0.004452900 29 1 0.000620694 -0.003615626 0.002556573 30 1 0.000604934 -0.001234133 -0.005813276 31 1 -0.003648706 0.000260622 -0.002445304 32 1 -0.005112319 -0.000613414 0.004874213 33 8 0.003976103 -0.000136435 0.005550959 34 8 -0.009015032 -0.001542454 0.001718920 35 8 0.003586087 0.001452650 0.000362118 36 1 -0.007145842 -0.002951704 0.001529789 37 8 0.000228811 -0.007238289 -0.013428346 38 1 0.000034596 0.005442008 0.002583281 39 6 -0.000856825 -0.001836534 0.000626979 40 8 -0.001603746 0.005255068 0.002968971 41 8 -0.000740708 -0.000674067 -0.000656965 42 6 0.004131859 -0.001600968 0.002572672 43 6 0.008994657 0.009504314 -0.001621844 44 6 0.003516337 0.001950205 -0.002149133 45 6 -0.003320554 -0.005257450 0.004827846 46 6 0.003782049 0.001729078 -0.000060283 47 1 0.003529575 -0.000889194 -0.001750606 48 1 0.001593604 -0.005526657 0.001748044 49 1 0.004749273 -0.000116608 -0.003059953 50 1 -0.005992497 -0.001376784 -0.002924080 51 1 -0.008116788 0.000332875 0.002604876 52 8 0.000413395 0.000919473 0.009474447 53 8 -0.001874007 -0.014050489 -0.010168597 54 8 0.002648844 -0.001195812 0.001821797 55 1 -0.005896744 0.001150394 -0.004461137 56 8 0.004643485 -0.001293544 -0.000855038 57 1 -0.003395006 0.005846151 0.000579704 58 6 0.002728211 0.001016160 -0.001797432 59 8 -0.009295621 -0.000112661 0.003541465 60 8 0.001830327 0.004087768 0.000918257 61 6 0.000090631 0.004775923 -0.000530333 62 1 -0.000358361 -0.001778489 -0.000867159 63 1 -0.000841923 -0.001378308 -0.002112787 64 1 0.001437205 -0.000790651 -0.000367424 65 6 0.001423732 0.005365505 -0.002154544 66 6 -0.004793011 -0.006450812 0.000562265 67 6 -0.000450101 0.009154211 -0.000240593 68 6 -0.002907567 0.003979245 0.001955730 69 6 0.000193927 0.005695003 -0.000777392 70 1 -0.001894167 0.000497386 0.003237294 71 1 0.000854079 -0.001144473 -0.004005090 72 1 -0.001902822 0.001465385 0.003477853 73 1 -0.004781245 -0.005885191 0.000185065 74 1 0.003660713 0.002292002 0.001490946 75 8 0.004541114 0.007955032 0.002531026 76 8 0.006550621 -0.006950229 0.002498458 77 1 -0.005521762 0.000492719 -0.002671971 78 8 -0.004197139 0.001006811 0.003416181 79 1 0.004302180 -0.002617994 -0.005970445 80 8 0.003576677 0.004354277 -0.002166419 81 1 -0.000267450 -0.003516278 0.003536586 82 6 -0.000074936 0.001736550 -0.000712826 83 8 -0.000404332 -0.004818331 -0.002671717 84 8 0.001921392 -0.002738861 0.002316899 85 6 0.000306739 -0.005081682 -0.000507806 86 1 -0.000114440 0.000620770 -0.000107414 87 1 0.000147455 0.002329005 0.000715369 88 1 -0.000185347 0.000658553 -0.000033676 89 6 -0.001818658 0.004336631 0.001378425 90 1 0.000453996 -0.000384459 -0.000117281 91 1 0.000425021 -0.002339242 -0.000812089 92 1 0.000375235 -0.000737440 -0.000015364 93 19 -0.003746143 -0.004145968 -0.003063788 ------------------------------------------------------------------- Cartesian Forces: Max 0.021320614 RMS 0.004163127 Leave Link 716 at Thu Oct 23 10:19:23 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 0.027149408 RMS 0.004087884 Search for a local minimum. Step number 3 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .40879D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.41D-02 DEPred=-5.39D-02 R= 2.61D-01 Trust test= 2.61D-01 RLast= 8.22D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.00301 0.00332 0.00493 0.00498 Eigenvalues --- 0.00540 0.00668 0.00749 0.00787 0.00829 Eigenvalues --- 0.00931 0.00935 0.01030 0.01151 0.01197 Eigenvalues --- 0.01243 0.01268 0.01287 0.01362 0.01414 Eigenvalues --- 0.01471 0.01482 0.01500 0.01504 0.01508 Eigenvalues --- 0.01510 0.01521 0.01538 0.01557 0.01570 Eigenvalues --- 0.01614 0.01625 0.01641 0.01647 0.01696 Eigenvalues --- 0.01715 0.01733 0.01789 0.01813 0.01827 Eigenvalues --- 0.02100 0.02131 0.02217 0.02240 0.02362 Eigenvalues --- 0.02613 0.02759 0.02801 0.02837 0.03106 Eigenvalues --- 0.03193 0.03207 0.03259 0.03497 0.03702 Eigenvalues --- 0.04288 0.04358 0.04365 0.04374 0.04404 Eigenvalues --- 0.04492 0.04581 0.04607 0.04671 0.04776 Eigenvalues --- 0.04788 0.04831 0.04855 0.04922 0.05012 Eigenvalues --- 0.05067 0.05080 0.05114 0.05212 0.05281 Eigenvalues --- 0.05446 0.05460 0.05575 0.05658 0.05809 Eigenvalues --- 0.05930 0.06052 0.06171 0.06340 0.06353 Eigenvalues --- 0.06489 0.06529 0.06714 0.06736 0.06755 Eigenvalues --- 0.06876 0.06998 0.07047 0.07062 0.07166 Eigenvalues --- 0.07313 0.07339 0.07491 0.07676 0.07993 Eigenvalues --- 0.08265 0.08300 0.08494 0.08818 0.09077 Eigenvalues --- 0.09315 0.09677 0.10143 0.10299 0.10317 Eigenvalues --- 0.10374 0.10500 0.10643 0.10647 0.10655 Eigenvalues --- 0.11061 0.11143 0.11188 0.11488 0.11940 Eigenvalues --- 0.12135 0.12392 0.13566 0.14177 0.14716 Eigenvalues --- 0.14838 0.15149 0.15524 0.15808 0.15929 Eigenvalues --- 0.15996 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 0.16005 0.16239 0.16491 0.16540 Eigenvalues --- 0.17147 0.17327 0.17428 0.17657 0.18124 Eigenvalues --- 0.18703 0.18901 0.19322 0.19521 0.19704 Eigenvalues --- 0.20013 0.20360 0.20422 0.21296 0.21969 Eigenvalues --- 0.23724 0.23944 0.24191 0.24816 0.24894 Eigenvalues --- 0.24944 0.24991 0.24996 0.24998 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25231 0.25403 Eigenvalues --- 0.25540 0.25671 0.26049 0.26253 0.26419 Eigenvalues --- 0.26567 0.26593 0.26731 0.26749 0.27017 Eigenvalues --- 0.27193 0.27434 0.27997 0.28305 0.29339 Eigenvalues --- 0.30443 0.30939 0.31136 0.31173 0.31204 Eigenvalues --- 0.31325 0.31448 0.31474 0.31503 0.31531 Eigenvalues --- 0.31587 0.31618 0.31684 0.31735 0.31830 Eigenvalues --- 0.31894 0.31912 0.31945 0.32103 0.33112 Eigenvalues --- 0.34019 0.34137 0.34159 0.34229 0.34239 Eigenvalues --- 0.34241 0.34242 0.34246 0.34378 0.34433 Eigenvalues --- 0.34457 0.34461 0.36028 0.38575 0.39032 Eigenvalues --- 0.39516 0.39957 0.40198 0.40593 0.41072 Eigenvalues --- 0.41097 0.41804 0.41996 0.42078 0.42601 Eigenvalues --- 0.43308 0.43371 0.43435 0.43573 0.43760 Eigenvalues --- 0.43955 0.44123 0.44680 0.44867 0.44896 Eigenvalues --- 0.45463 0.45698 0.45905 0.47384 0.48375 Eigenvalues --- 0.50642 0.52609 0.53131 0.55019 0.55456 Eigenvalues --- 0.56473 0.57412 0.57745 0.58007 0.58062 Eigenvalues --- 0.58119 0.58172 0.58209 0.62252 0.92560 Eigenvalues --- 0.97024 0.98558 0.98728 RFO step: Lambda=-1.70853740D-02 EMin= 2.95650642D-03 Quartic linear search produced a step of -0.39878. Iteration 1 RMS(Cart)= 0.25727294 RMS(Int)= 0.00897426 Iteration 2 RMS(Cart)= 0.05895551 RMS(Int)= 0.00045161 Iteration 3 RMS(Cart)= 0.00109089 RMS(Int)= 0.00022718 Iteration 4 RMS(Cart)= 0.00000106 RMS(Int)= 0.00022718 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022718 ITry= 1 IFail=0 DXMaxC= 1.95D+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 2.50933 0.01056 0.00569 0.00664 0.01244 2.52177 R2 2.58188 -0.00172 0.00298 -0.00017 0.00292 2.58480 R3 2.82146 0.01301 0.00232 0.02071 0.02303 2.84449 R4 2.88535 0.00181 0.01572 -0.00982 0.00572 2.89108 R5 2.03659 0.00492 0.02324 -0.00340 0.01984 2.05643 R6 2.76512 -0.01452 -0.01495 -0.01345 -0.02837 2.73675 R7 2.67462 -0.01135 -0.00288 -0.02083 -0.02371 2.65091 R8 2.89791 -0.00038 0.01314 -0.01537 -0.00228 2.89562 R9 2.06150 0.00456 0.01367 -0.00322 0.01046 2.07195 R10 2.67415 0.00110 -0.00199 0.00196 -0.00004 2.67411 R11 2.85049 0.00209 0.00035 0.00078 0.00115 2.85164 R12 2.06384 0.00431 0.01389 -0.00425 0.00964 2.07347 R13 2.71103 -0.00281 -0.00955 0.00295 -0.00660 2.70443 R14 2.04586 0.00211 0.00656 -0.00189 0.00467 2.05053 R15 2.73041 -0.00331 -0.00405 -0.01120 -0.01526 2.71515 R16 1.84693 -0.00732 -0.01435 0.00348 -0.01087 1.83606 R17 1.84727 -0.00748 -0.01450 0.00338 -0.01112 1.83615 R18 2.57310 -0.01192 0.00706 -0.02768 -0.02063 2.55247 R19 2.29737 -0.00906 0.00003 -0.00761 -0.00757 2.28979 R20 2.75485 -0.00913 -0.02220 0.00555 -0.01665 2.73820 R21 2.05951 0.00025 0.00329 -0.00286 0.00044 2.05994 R22 2.05941 0.00013 0.00208 -0.00215 -0.00007 2.05934 R23 2.06855 -0.00089 0.00176 -0.00401 -0.00225 2.06630 R24 2.91555 -0.00823 0.00185 -0.00867 -0.00644 2.90911 R25 2.06167 0.00456 0.01386 -0.00338 0.01048 2.07215 R26 2.68396 -0.00112 -0.00021 0.00231 0.00230 2.68626 R27 2.87746 0.00464 0.00586 0.00767 0.01353 2.89098 R28 2.88678 0.00695 0.01037 0.00020 0.01044 2.89722 R29 2.05939 0.00390 0.01576 -0.00422 0.01154 2.07094 R30 2.68515 -0.00229 -0.00489 -0.00123 -0.00625 2.67891 R31 2.66426 -0.00280 -0.00722 -0.00256 -0.00985 2.65441 R32 2.94828 -0.00237 0.00255 -0.01187 -0.00946 2.93882 R33 2.06412 0.00445 0.01408 -0.00389 0.01019 2.07431 R34 2.67707 -0.00278 -0.00584 0.00096 -0.00488 2.67219 R35 2.90877 0.00625 0.01633 -0.01343 0.00296 2.91172 R36 2.05787 0.00557 0.01591 -0.00306 0.01285 2.07072 R37 2.69995 -0.00459 -0.00786 -0.00098 -0.00883 2.69112 R38 2.05627 0.00433 0.01505 -0.00607 0.00898 2.06525 R39 5.98101 -0.00192 0.00553 -0.04185 -0.03624 5.94477 R40 2.70770 0.00458 -0.00187 0.00877 0.00690 2.71460 R41 6.19482 0.00034 0.02581 -0.04177 -0.01582 6.17900 R42 1.86296 -0.00585 -0.01277 0.00369 -0.00909 1.85387 R43 1.84690 -0.00599 -0.01371 0.00341 -0.01030 1.83660 R44 2.52314 0.00154 0.01318 -0.01017 0.00301 2.52615 R45 2.29639 -0.00453 0.00130 -0.00498 -0.00383 2.29256 R46 2.72535 0.00107 -0.01459 0.01421 -0.00038 2.72497 R47 6.25324 -0.00330 0.00867 -0.07439 -0.06590 6.18734 R48 2.87845 0.00639 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D234 -1.01823 -0.00073 -0.00583 0.00576 0.00002 -1.01821 D235 1.01887 0.00284 0.00259 0.02107 0.02362 1.04249 D236 -1.03545 0.00031 -0.00596 0.02091 0.01499 -1.02045 D237 -3.11264 -0.00069 -0.00799 0.00805 0.00017 -3.11248 D238 -1.09680 0.00281 0.00455 0.01846 0.02299 -1.07381 D239 3.13207 0.00027 -0.00399 0.01831 0.01436 -3.13676 D240 1.05487 -0.00072 -0.00602 0.00544 -0.00047 1.05440 D241 1.01054 0.00237 0.00094 0.00819 0.00910 1.01964 D242 -1.07158 0.00174 0.00149 0.00792 0.00945 -1.06213 D243 -3.10979 0.00144 0.00706 0.00326 0.01037 -3.09942 D244 -3.12967 -0.00023 0.00786 -0.02078 -0.01291 3.14061 D245 -0.02274 -0.00022 0.00396 -0.01545 -0.01142 -0.03416 D246 -1.04656 -0.00027 0.00581 -0.02067 -0.01487 -1.06142 D247 2.06038 -0.00026 0.00191 -0.01534 -0.01338 2.04700 D248 1.01583 -0.00075 0.00158 -0.01858 -0.01709 0.99873 D249 -2.16043 -0.00074 -0.00232 -0.01325 -0.01561 -2.17603 D250 2.87945 0.00165 -0.01007 0.04075 0.03079 2.91023 D251 0.80870 0.00146 -0.02408 0.05759 0.03361 0.84230 D252 -1.19466 0.00114 -0.00934 0.03857 0.02934 -1.16532 D253 0.88162 0.00038 -0.01038 0.03170 0.02133 0.90296 D254 -1.18912 0.00020 -0.02439 0.04853 0.02415 -1.16497 D255 3.09070 -0.00013 -0.00965 0.02951 0.01988 3.11059 D256 -1.28635 0.00319 0.01466 0.02627 0.04081 -1.24554 D257 2.92609 0.00301 0.00065 0.04311 0.04363 2.96971 D258 0.92273 0.00268 0.01539 0.02409 0.03936 0.96209 D259 -0.94147 -0.00122 0.01318 -0.03908 -0.02594 -0.96741 D260 -3.01340 -0.00140 0.00475 -0.03718 -0.03285 -3.04625 D261 1.14091 0.00251 0.01767 -0.03555 -0.01762 1.12329 D262 -2.80591 -0.00060 -0.00419 -0.01754 -0.02138 -2.82729 D263 -0.71528 0.00098 0.02268 -0.02988 -0.00742 -0.72270 D264 1.31930 -0.00299 -0.00312 -0.01812 -0.02136 1.29794 D265 -0.92085 0.00115 -0.00207 0.00646 0.00450 -0.91635 D266 1.15908 0.00147 0.00459 0.00934 0.01392 1.17300 D267 -3.07041 0.00045 -0.01677 0.02680 0.01011 -3.06030 D268 1.14287 0.00063 0.00935 -0.00786 0.00152 1.14438 D269 -3.06039 0.00095 0.01602 -0.00499 0.01094 -3.04945 D270 -1.00669 -0.00007 -0.00534 0.01247 0.00713 -0.99957 D271 -3.10053 0.00070 -0.00890 0.01405 0.00522 -3.09531 D272 -1.02060 0.00102 -0.00223 0.01693 0.01465 -1.00596 D273 1.03309 0.00000 -0.02360 0.03439 0.01083 1.04393 D274 -1.07618 0.00240 -0.01056 0.04878 0.03821 -1.03797 D275 1.10208 0.00111 -0.00779 0.03892 0.03128 1.13337 D276 -3.10814 0.00197 -0.00971 0.04439 0.03454 -3.07359 D277 -1.10320 0.00228 0.00935 -0.01764 -0.00835 -1.11155 D278 1.00213 -0.00046 0.00581 -0.02395 -0.01801 0.98412 D279 3.10245 0.00017 -0.00253 -0.00827 -0.01056 3.09189 D280 3.09722 0.00168 -0.00301 -0.01023 -0.01339 3.08383 D281 -1.08063 -0.00106 -0.00655 -0.01655 -0.02306 -1.10369 D282 1.01969 -0.00043 -0.01489 -0.00086 -0.01560 1.00408 D283 1.08684 0.00011 0.01456 -0.03874 -0.02437 1.06247 D284 -3.09101 -0.00263 0.01102 -0.04506 -0.03403 -3.12505 D285 -0.99069 -0.00200 0.00268 -0.02938 -0.02658 -1.01727 D286 0.85295 0.00164 -0.00682 0.03263 0.02589 0.87884 D287 -1.29307 0.00172 -0.01434 0.04532 0.03112 -1.26195 D288 2.94280 0.00065 -0.00971 0.02943 0.01951 2.96231 D289 -3.13636 -0.00005 -0.00079 -0.00034 -0.00122 -3.13758 D290 0.04065 -0.00027 0.00189 -0.00541 -0.00342 0.03723 D291 1.03817 0.00040 0.00660 -0.00350 0.00299 1.04116 D292 3.12569 0.00004 -0.00003 0.00071 0.00068 3.12637 D293 -1.06793 -0.00035 -0.00733 0.00552 -0.00171 -1.06964 Item Value Threshold Converged? Maximum Force 0.027149 0.000450 NO RMS Force 0.004088 0.000300 NO Maximum Displacement 1.947372 0.001800 NO RMS Displacement 0.311146 0.001200 NO Predicted change in Energy=-2.077943D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 10:19:24 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 -2.452118 -0.543547 2.177181 2 6 0 -3.575492 -1.005832 0.099821 3 6 0 -4.748978 -1.491200 0.953001 4 6 0 -4.245470 -2.243286 2.189440 5 6 0 -3.108377 -1.496312 2.842275 6 1 0 -5.318504 -2.201900 0.342504 7 1 0 -5.085968 -2.302138 2.892307 8 1 0 -2.847564 -1.713673 3.872886 9 1 0 -3.023385 -1.850484 -0.307556 10 8 0 -2.667297 -0.185915 0.874597 11 8 0 -3.998929 -0.115667 -0.898256 12 8 0 -5.530517 -0.400682 1.402905 13 1 0 -5.890017 0.034113 0.611878 14 8 0 -3.867309 -3.543096 1.725116 15 1 0 -3.624639 -4.085510 2.493884 16 6 0 -1.365209 0.359768 2.695251 17 8 0 -1.735121 1.449337 3.402656 18 8 0 -0.198110 0.210672 2.405630 19 6 0 -3.128987 1.719579 3.691945 20 1 0 -3.581770 0.903966 4.255881 21 1 0 -3.118152 2.629386 4.291696 22 1 0 -3.691196 1.878325 2.767643 23 6 0 -2.975260 0.739099 -2.870074 24 6 0 -1.221492 -0.658766 -1.897370 25 6 0 -1.780980 -1.869765 -2.653001 26 6 0 -3.323841 -1.720392 -2.778622 27 6 0 -3.888375 -0.365896 -2.308768 28 1 0 -3.020966 0.691328 -3.964613 29 1 0 -1.577539 -2.759771 -2.043577 30 1 0 -3.536042 -1.760042 -3.852924 31 1 0 -4.888868 -0.260316 -2.735686 32 1 0 -1.539752 -0.750476 -0.852726 33 8 0 -1.629970 0.586944 -2.436805 34 8 0 0.173011 -0.559946 -1.760831 35 8 0 -1.260019 -2.028802 -3.957947 36 1 0 -0.352098 -2.385935 -3.855239 37 8 0 -4.053145 -2.739653 -2.102440 38 1 0 -3.973740 -3.564997 -2.609454 39 6 0 -3.406231 2.141329 -2.435984 40 8 0 -4.463215 2.528484 -3.157013 41 8 0 -2.879225 2.807893 -1.570107 42 6 0 1.890719 0.915878 -2.569799 43 6 0 2.641252 -0.435720 -0.667299 44 6 0 3.045046 -1.473467 -1.724489 45 6 0 2.061537 -1.490945 -2.933514 46 6 0 1.056610 -0.335325 -2.870941 47 1 0 2.743930 0.935333 -3.267065 48 1 0 3.006292 -2.448044 -1.222604 49 1 0 2.667525 -1.355821 -3.836621 50 1 0 0.513290 -0.213881 -3.807195 51 1 0 1.752568 -0.791260 -0.148586 52 8 0 2.380273 0.867196 -1.235202 53 8 0 3.667987 -0.204580 0.252653 54 8 0 4.331634 -1.195085 -2.247057 55 1 0 4.943328 -1.166640 -1.489768 56 8 0 1.296396 -2.695657 -3.026860 57 1 0 1.895962 -3.436885 -3.217501 58 6 0 1.157287 2.235855 -2.808368 59 8 0 1.624952 3.202878 -1.985448 60 8 0 0.324917 2.410585 -3.663558 61 6 0 0.984251 4.490729 -2.085184 62 1 0 1.189869 4.954155 -3.052729 63 1 0 -0.097408 4.394925 -1.949755 64 1 0 1.414601 5.092638 -1.283767 65 6 0 4.289394 -0.879709 2.503929 66 6 0 5.644344 1.083023 2.717152 67 6 0 4.638656 1.943547 1.922486 68 6 0 3.232226 1.338253 2.028669 69 6 0 3.278361 -0.142788 1.631639 70 1 0 3.960058 -0.806143 3.550904 71 1 0 4.944075 1.938201 0.873018 72 1 0 2.880235 1.425558 3.061365 73 1 0 2.280653 -0.573691 1.760653 74 1 0 6.668419 1.363469 2.460023 75 8 0 5.585299 -0.300699 2.371755 76 8 0 5.356496 1.300179 4.078875 77 1 0 6.119331 1.020032 4.612006 78 8 0 4.706194 3.294679 2.326922 79 1 0 4.498360 3.316926 3.277744 80 8 0 2.267615 2.028636 1.226113 81 1 0 2.648014 2.103749 0.329211 82 6 0 4.395954 -2.364539 2.160938 83 8 0 5.291386 -2.968282 2.946748 84 8 0 3.730002 -2.925592 1.314502 85 6 0 5.484822 -4.376301 2.713984 86 1 0 5.821133 -4.550603 1.688865 87 1 0 6.249128 -4.691507 3.423631 88 1 0 4.553909 -4.922844 2.885784 89 6 0 -4.996235 3.836176 -2.865181 90 1 0 -4.233069 4.599489 -3.033801 91 1 0 -5.831476 3.975027 -3.550528 92 1 0 -5.339049 3.886155 -1.828585 93 19 0 -0.346936 1.919927 0.305902 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0710821 0.0389111 0.0364929 Leave Link 202 at Thu Oct 23 10:19:24 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 9373.6267138942 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 10:19:24 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= 9.68D-04 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= 793 795 799 809 815 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 10:19:27 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 10:19:27 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_input0817-190058/Gau-87268.chk" B after Tr= -0.033913 0.013250 -0.030252 Rot= 0.999995 0.001795 0.002337 0.000930 Ang= 0.35 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-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= -3495.83029818697 Leave Link 401 at Thu Oct 23 10:19:47 2014, MaxMem= 1048576000 cpu: 157.8 (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= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.80343855836 DIIS: error= 6.89D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.80343855836 IErMin= 1 ErrMin= 6.89D-03 ErrMax= 6.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-01 BMatP= 1.41D-01 IDIUse=3 WtCom= 9.31D-01 WtEn= 6.89D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.917 Goal= None Shift= 0.000 GapD= 0.917 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.52D-04 MaxDP=5.89D-02 OVMax= 8.21D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.51D-04 CP: 9.98D-01 E= -3496.06099666840 Delta-E= -0.257558110039 Rises=F Damp=F DIIS: error= 1.22D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.06099666840 IErMin= 2 ErrMin= 1.22D-03 ErrMax= 1.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-03 BMatP= 1.41D-01 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 Coeff-Com: -0.417D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.412D-01 0.104D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.60D-04 MaxDP=1.30D-02 DE=-2.58D-01 OVMax= 1.90D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.55D-04 CP: 9.97D-01 1.05D+00 E= -3496.06092758662 Delta-E= 0.000069081776 Rises=F Damp=F DIIS: error= 1.46D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.06099666840 IErMin= 2 ErrMin= 1.22D-03 ErrMax= 1.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-03 BMatP= 3.46D-03 IDIUse=3 WtCom= 2.07D-01 WtEn= 7.93D-01 Coeff-Com: -0.430D-01 0.609D+00 0.434D+00 Coeff-En: 0.000D+00 0.505D+00 0.495D+00 Coeff: -0.892D-02 0.527D+00 0.482D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.01D-04 MaxDP=1.32D-02 DE= 6.91D-05 OVMax= 1.72D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 4.62D-05 CP: 9.97D-01 1.07D+00 4.29D-01 E= -3496.06475058114 Delta-E= -0.003822994515 Rises=F Damp=F DIIS: error= 7.05D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.06475058114 IErMin= 4 ErrMin= 7.05D-04 ErrMax= 7.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-04 BMatP= 3.46D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.05D-03 Coeff-Com: -0.176D-01 0.197D+00 0.303D+00 0.518D+00 Coeff-En: 0.000D+00 0.000D+00 0.128D+00 0.872D+00 Coeff: -0.175D-01 0.196D+00 0.302D+00 0.520D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.02D-05 MaxDP=4.71D-03 DE=-3.82D-03 OVMax= 7.39D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.68D-05 CP: 9.97D-01 1.07D+00 5.38D-01 6.00D-01 E= -3496.06535642649 Delta-E= -0.000605845353 Rises=F Damp=F DIIS: error= 1.50D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.06535642649 IErMin= 5 ErrMin= 1.50D-04 ErrMax= 1.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-05 BMatP= 8.14D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.50D-03 Coeff-Com: -0.618D-02 0.580D-01 0.143D+00 0.329D+00 0.475D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.618D-02 0.579D-01 0.143D+00 0.329D+00 0.476D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=9.14D-06 MaxDP=1.10D-03 DE=-6.06D-04 OVMax= 1.94D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.76D-06 CP: 9.97D-01 1.07D+00 5.44D-01 6.78D-01 6.39D-01 E= -3496.06540382373 Delta-E= -0.000047397240 Rises=F Damp=F DIIS: error= 5.52D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.06540382373 IErMin= 6 ErrMin= 5.52D-05 ErrMax= 5.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-06 BMatP= 6.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-02 0.427D-02 0.390D-01 0.117D+00 0.271D+00 0.570D+00 Coeff: -0.106D-02 0.427D-02 0.390D-01 0.117D+00 0.271D+00 0.570D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=2.94D-06 MaxDP=4.79D-04 DE=-4.74D-05 OVMax= 5.83D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.88D-06 CP: 9.97D-01 1.07D+00 5.49D-01 6.85D-01 6.83D-01 CP: 6.62D-01 E= -3496.06540743688 Delta-E= -0.000003613153 Rises=F Damp=F DIIS: error= 2.12D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.06540743688 IErMin= 7 ErrMin= 2.12D-05 ErrMax= 2.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-07 BMatP= 5.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-03-0.671D-02 0.169D-02 0.209D-01 0.894D-01 0.327D+00 Coeff-Com: 0.567D+00 Coeff: 0.315D-03-0.671D-02 0.169D-02 0.209D-01 0.894D-01 0.327D+00 Coeff: 0.567D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=1.54D-04 DE=-3.61D-06 OVMax= 1.92D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.83D-07 CP: 9.97D-01 1.07D+00 5.49D-01 6.88D-01 6.94D-01 CP: 7.09D-01 6.60D-01 E= -3496.06540794987 Delta-E= -0.000000512993 Rises=F Damp=F DIIS: error= 7.85D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.06540794987 IErMin= 8 ErrMin= 7.85D-06 ErrMax= 7.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-08 BMatP= 7.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-03-0.437D-02-0.185D-02 0.377D-02 0.329D-01 0.149D+00 Coeff-Com: 0.344D+00 0.476D+00 Coeff: 0.262D-03-0.437D-02-0.185D-02 0.377D-02 0.329D-01 0.149D+00 Coeff: 0.344D+00 0.476D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.87D-07 MaxDP=4.26D-05 DE=-5.13D-07 OVMax= 8.23D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.68D-07 CP: 9.97D-01 1.07D+00 5.49D-01 6.89D-01 6.95D-01 CP: 7.26D-01 7.01D-01 6.41D-01 E= -3496.06540801828 Delta-E= -0.000000068405 Rises=F Damp=F DIIS: error= 1.97D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.06540801828 IErMin= 9 ErrMin= 1.97D-06 ErrMax= 1.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 9.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-03-0.144D-02-0.142D-02-0.158D-02 0.404D-02 0.304D-01 Coeff-Com: 0.107D+00 0.288D+00 0.575D+00 Coeff: 0.104D-03-0.144D-02-0.142D-02-0.158D-02 0.404D-02 0.304D-01 Coeff: 0.107D+00 0.288D+00 0.575D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=1.59D-05 DE=-6.84D-08 OVMax= 3.06D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 9.42D-08 CP: 9.97D-01 1.07D+00 5.49D-01 6.89D-01 6.96D-01 CP: 7.26D-01 7.14D-01 7.19D-01 7.23D-01 E= -3496.06540802792 Delta-E= -0.000000009642 Rises=F Damp=F DIIS: error= 7.09D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.06540802792 IErMin=10 ErrMin= 7.09D-07 ErrMax= 7.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 1.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-04-0.168D-03-0.441D-03-0.118D-02-0.188D-02-0.363D-02 Coeff-Com: 0.110D-01 0.876D-01 0.301D+00 0.607D+00 Coeff: 0.191D-04-0.168D-03-0.441D-03-0.118D-02-0.188D-02-0.363D-02 Coeff: 0.110D-01 0.876D-01 0.301D+00 0.607D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.51D-08 MaxDP=3.85D-06 DE=-9.64D-09 OVMax= 7.62D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.25D-08 CP: 9.97D-01 1.07D+00 5.49D-01 6.89D-01 6.97D-01 CP: 7.26D-01 7.19D-01 7.30D-01 7.87D-01 7.62D-01 E= -3496.06540802865 Delta-E= -0.000000000729 Rises=F Damp=F DIIS: error= 2.37D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.06540802865 IErMin=11 ErrMin= 2.37D-07 ErrMax= 2.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-10 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-06 0.595D-04-0.100D-03-0.498D-03-0.150D-02-0.530D-02 Coeff-Com: -0.558D-02 0.183D-01 0.107D+00 0.347D+00 0.541D+00 Coeff: -0.171D-06 0.595D-04-0.100D-03-0.498D-03-0.150D-02-0.530D-02 Coeff: -0.558D-02 0.183D-01 0.107D+00 0.347D+00 0.541D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=1.42D-06 DE=-7.29D-10 OVMax= 2.35D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.12D-08 CP: 9.97D-01 1.07D+00 5.49D-01 6.89D-01 6.97D-01 CP: 7.26D-01 7.20D-01 7.36D-01 8.00D-01 8.04D-01 CP: 6.98D-01 E= -3496.06540802929 Delta-E= -0.000000000637 Rises=F Damp=F DIIS: error= 9.27D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.06540802929 IErMin=12 ErrMin= 9.27D-08 ErrMax= 9.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-11 BMatP= 1.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-05 0.532D-04-0.772D-05-0.145D-03-0.650D-03-0.259D-02 Coeff-Com: -0.462D-02 0.405D-03 0.257D-01 0.128D+00 0.305D+00 0.549D+00 Coeff: -0.231D-05 0.532D-04-0.772D-05-0.145D-03-0.650D-03-0.259D-02 Coeff: -0.462D-02 0.405D-03 0.257D-01 0.128D+00 0.305D+00 0.549D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=5.71D-09 MaxDP=6.59D-07 DE=-6.37D-10 OVMax= 9.75D-07 SCF Done: E(RB3LYP) = -3496.06540803 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0075 KE= 3.470153616372D+03 PE=-2.691987617601D+04 EE= 1.058003043772D+04 Leave Link 502 at Thu Oct 23 10:25:56 2014, MaxMem= 1048576000 cpu: 2944.6 (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 10:25:57 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 10:25:57 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 10:27:30 2014, MaxMem= 1048576000 cpu: 747.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.51537190D+00-3.11022584D-01 8.69558043D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076966 -0.001568293 0.000663118 2 6 -0.003672900 0.005501690 -0.003346486 3 6 0.000454089 0.000638771 -0.000610457 4 6 0.002403301 -0.002247015 -0.000995047 5 6 -0.001229662 0.000167356 -0.000581177 6 1 -0.001453525 0.000946494 -0.000578643 7 1 -0.000801845 -0.000727244 0.000380886 8 1 0.000246195 0.000773166 0.000753921 9 1 -0.001769436 -0.002777362 0.003972282 10 8 0.000255785 0.000468672 0.002339383 11 8 -0.009660031 -0.008170046 0.002900819 12 8 -0.000856900 0.000063068 -0.000114789 13 1 0.001477930 0.000510139 0.000669410 14 8 0.000030782 0.000138623 0.001950406 15 1 0.000179356 0.000939111 -0.001220403 16 6 -0.009710358 0.004865628 0.011323629 17 8 0.003523210 -0.005561220 -0.003730783 18 8 0.004559342 -0.001854846 -0.001743349 19 6 -0.002590428 0.000971919 0.000602444 20 1 0.000854795 -0.000115776 0.000588498 21 1 0.000393606 0.000064888 -0.000458995 22 1 0.000177187 -0.000600775 0.000078641 23 6 0.006162846 -0.001064669 -0.000519638 24 6 0.006711508 0.002849951 0.000466818 25 6 0.000011129 -0.000154925 -0.003328209 26 6 -0.005180435 -0.003468361 0.001900859 27 6 0.007520359 0.003459727 -0.001276332 28 1 0.000944330 0.000531853 -0.001113379 29 1 0.000855660 -0.000232971 0.001599508 30 1 0.001008701 0.001183064 -0.001732657 31 1 -0.001297319 0.000882640 0.001961324 32 1 0.004302925 0.001938234 -0.005290030 33 8 -0.002877813 0.000916171 0.000507279 34 8 -0.001166491 -0.002353132 0.002422421 35 8 0.001270515 0.001082618 0.000753079 36 1 -0.000995530 -0.000375563 -0.000028626 37 8 -0.000434514 -0.000636056 -0.001942757 38 1 0.000406495 0.001171356 0.001235204 39 6 -0.003304442 -0.000059412 -0.000336454 40 8 -0.000402864 -0.000396591 0.000414959 41 8 0.003298418 -0.000029522 0.001829731 42 6 0.002222719 0.000081900 -0.000260483 43 6 0.004008745 0.006857177 0.003226448 44 6 0.000001013 0.001226771 -0.001132839 45 6 -0.003440705 -0.001635443 0.000285254 46 6 0.001342650 0.002828671 -0.001779784 47 1 0.000193877 -0.001079085 -0.000726174 48 1 0.001269731 -0.001453641 0.000472566 49 1 0.001497894 -0.000392865 -0.000457562 50 1 -0.001769347 -0.000620947 -0.000114785 51 1 -0.002429645 0.000285440 0.000025201 52 8 -0.004378390 -0.000044865 -0.002228769 53 8 0.002018489 -0.013168430 -0.003477339 54 8 0.001004500 -0.001311022 0.000348020 55 1 -0.001142923 0.001682194 -0.000742517 56 8 0.002339290 -0.001649999 0.000491083 57 1 -0.000715858 0.001343671 0.000127160 58 6 0.003094858 0.001769549 -0.000534883 59 8 -0.005533356 -0.002658454 0.005406517 60 8 0.000015379 0.000171777 -0.001728296 61 6 0.000335625 0.003809176 -0.000516249 62 1 -0.000531881 -0.001091926 -0.000546745 63 1 -0.000364796 -0.000409042 -0.001811449 64 1 0.000824871 -0.000493997 -0.000418164 65 6 0.000819623 0.002480246 -0.001103345 66 6 -0.001342299 -0.005454920 -0.001412742 67 6 0.001131882 0.002423715 0.000393363 68 6 -0.004713767 0.002210722 0.000857293 69 6 -0.002490233 0.003721655 0.001640891 70 1 -0.000734337 -0.000066666 0.000381655 71 1 0.000465458 -0.001547505 -0.000758773 72 1 -0.001060075 -0.000290372 0.000089642 73 1 0.000443795 -0.001628393 0.000304182 74 1 0.001006071 0.002081824 0.001538136 75 8 0.001896029 0.002990778 -0.000642095 76 8 0.000964378 0.000764049 0.001500384 77 1 -0.001596217 -0.000612873 -0.001121000 78 8 -0.002189635 0.000100937 0.001009791 79 1 0.002424103 -0.000557067 -0.000757340 80 8 0.004598973 0.003973155 0.001096626 81 1 -0.001658582 -0.001740096 0.000092476 82 6 0.000544361 0.000271555 -0.001085138 83 8 0.000838172 0.000051369 0.000008623 84 8 -0.000703125 -0.000762638 0.000541007 85 6 0.000212508 -0.002024826 -0.000374417 86 1 -0.000207048 0.000294219 0.000014863 87 1 -0.000012143 0.000797090 0.000250430 88 1 -0.000076229 0.000297183 -0.000145155 89 6 -0.000850790 0.002034661 0.000602692 90 1 0.000130807 -0.000249888 0.000032847 91 1 0.000193696 -0.000747219 -0.000250932 92 1 0.000275854 -0.000336885 -0.000037470 93 19 0.002105093 -0.000191778 -0.006939116 ------------------------------------------------------------------- Cartesian Forces: Max 0.013168430 RMS 0.002466301 Leave Link 716 at Thu Oct 23 10:27:30 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026976139 RMS 0.003574337 Search for a local minimum. Step number 4 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .35743D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.89D-02 DEPred=-2.08D-02 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 6.00D-01 DXNew= 8.4853D-01 1.8010D+00 Trust test= 9.08D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00300 0.00302 0.00331 0.00496 0.00510 Eigenvalues --- 0.00532 0.00720 0.00747 0.00790 0.00814 Eigenvalues --- 0.00918 0.00933 0.01033 0.01150 0.01187 Eigenvalues --- 0.01240 0.01260 0.01282 0.01336 0.01469 Eigenvalues --- 0.01475 0.01499 0.01504 0.01508 0.01510 Eigenvalues --- 0.01516 0.01537 0.01552 0.01567 0.01587 Eigenvalues --- 0.01610 0.01617 0.01639 0.01661 0.01693 Eigenvalues --- 0.01715 0.01742 0.01803 0.01825 0.02031 Eigenvalues --- 0.02114 0.02131 0.02217 0.02240 0.02364 Eigenvalues --- 0.02603 0.02744 0.02801 0.02856 0.03056 Eigenvalues --- 0.03194 0.03227 0.03291 0.03504 0.03737 Eigenvalues --- 0.04288 0.04367 0.04381 0.04446 0.04457 Eigenvalues --- 0.04539 0.04605 0.04695 0.04747 0.04779 Eigenvalues --- 0.04799 0.04852 0.04921 0.04937 0.04982 Eigenvalues --- 0.05048 0.05059 0.05139 0.05251 0.05264 Eigenvalues --- 0.05445 0.05462 0.05618 0.05694 0.05782 Eigenvalues --- 0.05971 0.06020 0.06294 0.06326 0.06425 Eigenvalues --- 0.06514 0.06565 0.06739 0.06757 0.06790 Eigenvalues --- 0.06844 0.07004 0.07033 0.07095 0.07150 Eigenvalues --- 0.07301 0.07317 0.07470 0.07655 0.08023 Eigenvalues --- 0.08148 0.08302 0.08469 0.08850 0.09219 Eigenvalues --- 0.09722 0.09868 0.10200 0.10306 0.10326 Eigenvalues --- 0.10350 0.10466 0.10734 0.10747 0.10804 Eigenvalues --- 0.10952 0.11078 0.11183 0.11413 0.11816 Eigenvalues --- 0.11924 0.12343 0.13206 0.14132 0.14529 Eigenvalues --- 0.14798 0.15246 0.15583 0.15685 0.15842 Eigenvalues --- 0.15947 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 0.16006 0.16028 0.16347 0.16497 Eigenvalues --- 0.16990 0.17106 0.17379 0.17590 0.18079 Eigenvalues --- 0.18452 0.18823 0.19287 0.19327 0.19627 Eigenvalues --- 0.19717 0.20084 0.20331 0.21570 0.22232 Eigenvalues --- 0.23784 0.23924 0.24238 0.24722 0.24871 Eigenvalues --- 0.24932 0.24972 0.24994 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25204 0.25346 Eigenvalues --- 0.25538 0.25700 0.26178 0.26254 0.26284 Eigenvalues --- 0.26569 0.26642 0.26739 0.26751 0.27101 Eigenvalues --- 0.27229 0.27871 0.28034 0.29045 0.29883 Eigenvalues --- 0.30743 0.30921 0.31147 0.31213 0.31304 Eigenvalues --- 0.31447 0.31468 0.31502 0.31530 0.31580 Eigenvalues --- 0.31615 0.31682 0.31732 0.31825 0.31890 Eigenvalues --- 0.31910 0.31920 0.31982 0.32111 0.33978 Eigenvalues --- 0.34136 0.34144 0.34228 0.34238 0.34241 Eigenvalues --- 0.34242 0.34245 0.34377 0.34415 0.34446 Eigenvalues --- 0.34460 0.34548 0.36095 0.38636 0.39038 Eigenvalues --- 0.39500 0.39960 0.40217 0.40643 0.40961 Eigenvalues --- 0.41487 0.41947 0.42027 0.42502 0.42915 Eigenvalues --- 0.43295 0.43371 0.43426 0.43629 0.43777 Eigenvalues --- 0.43966 0.44123 0.44760 0.44814 0.44910 Eigenvalues --- 0.45683 0.45904 0.46556 0.47936 0.48902 Eigenvalues --- 0.50373 0.52514 0.53122 0.54964 0.55469 Eigenvalues --- 0.56308 0.57346 0.57741 0.58009 0.58060 Eigenvalues --- 0.58119 0.58177 0.58206 0.64778 0.92513 Eigenvalues --- 0.97023 0.98607 0.98801 RFO step: Lambda=-3.02517092D-02 EMin= 2.99628634D-03 Quartic linear search produced a step of -0.17735. Iteration 1 RMS(Cart)= 0.38311396 RMS(Int)= 0.00946367 Iteration 2 RMS(Cart)= 0.07772565 RMS(Int)= 0.00038291 Iteration 3 RMS(Cart)= 0.00171607 RMS(Int)= 0.00023197 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00023197 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023197 ITry= 1 IFail=0 DXMaxC= 2.56D+00 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52177 -0.00304 -0.00221 0.00958 0.00739 2.52916 R2 2.58480 0.00868 -0.00052 0.01287 0.01242 2.59722 R3 2.84449 -0.00106 -0.00408 0.01954 0.01545 2.85994 R4 2.89108 0.00147 -0.00101 0.00877 0.00767 2.89874 R5 2.05643 -0.00023 -0.00352 0.01453 0.01101 2.06744 R6 2.73675 0.00637 0.00503 -0.01356 -0.00845 2.72830 R7 2.65091 0.00446 0.00421 -0.00815 -0.00395 2.64696 R8 2.89562 0.00037 0.00041 -0.00033 0.00007 2.89569 R9 2.07195 0.00046 -0.00185 0.01197 0.01012 2.08207 R10 2.67411 0.00027 0.00001 0.00112 0.00113 2.67524 R11 2.85164 -0.00478 -0.00020 -0.00566 -0.00591 2.84573 R12 2.07347 0.00090 -0.00171 0.01250 0.01079 2.08426 R13 2.70443 -0.00116 0.00117 -0.00787 -0.00670 2.69773 R14 2.05053 0.00062 -0.00083 0.00615 0.00532 2.05585 R15 2.71515 0.01261 0.00271 0.01442 0.01713 2.73228 R16 1.83606 -0.00086 0.00193 -0.01168 -0.00975 1.82631 R17 1.83615 -0.00144 0.00197 -0.01255 -0.01057 1.82558 R18 2.55247 -0.00640 0.00366 -0.01976 -0.01610 2.53637 R19 2.28979 0.00504 0.00134 -0.00146 -0.00012 2.28967 R20 2.73820 0.00134 0.00295 -0.01489 -0.01194 2.72626 R21 2.05994 0.00004 -0.00008 0.00124 0.00116 2.06110 R22 2.05934 -0.00019 0.00001 0.00028 0.00029 2.05963 R23 2.06630 -0.00025 0.00040 -0.00153 -0.00114 2.06517 R24 2.90911 0.01046 0.00114 0.00925 0.01085 2.91996 R25 2.07215 0.00105 -0.00186 0.01326 0.01140 2.08355 R26 2.68626 -0.00026 -0.00041 -0.00294 -0.00340 2.68286 R27 2.89098 0.00164 -0.00240 0.00977 0.00729 2.89827 R28 2.89722 0.00083 -0.00185 0.02344 0.02105 2.91827 R29 2.07094 -0.00573 -0.00205 -0.00386 -0.00580 2.06514 R30 2.67891 -0.00245 0.00111 -0.00984 -0.00936 2.66955 R31 2.65441 -0.00135 0.00175 -0.00807 -0.00624 2.64817 R32 2.93882 0.00704 0.00168 0.01335 0.01494 2.95376 R33 2.07431 0.00124 -0.00181 0.01356 0.01175 2.08606 R34 2.67219 -0.00065 0.00086 -0.00584 -0.00497 2.66722 R35 2.91172 0.00371 -0.00052 0.01819 0.01814 2.92986 R36 2.07072 0.00146 -0.00228 0.01642 0.01414 2.08485 R37 2.69112 -0.00070 0.00157 -0.00886 -0.00729 2.68382 R38 2.06525 0.00051 -0.00159 0.01186 0.01027 2.07551 R39 5.94477 -0.00007 0.00643 -0.03877 -0.03244 5.91233 R40 2.71460 0.00197 -0.00122 0.00972 0.00865 2.72325 R41 6.17900 -0.00378 0.00281 -0.04776 -0.04489 6.13411 R42 1.85387 -0.00079 0.00161 -0.01007 -0.00846 1.84541 R43 1.83660 -0.00161 0.00183 -0.01126 -0.00943 1.82716 R44 2.52615 0.00019 -0.00053 0.00522 0.00468 2.53083 R45 2.29256 0.00065 0.00068 -0.00264 -0.00187 2.29070 R46 2.72497 0.00080 0.00007 -0.00116 -0.00109 2.72388 R47 6.18734 -0.00311 0.01169 -0.11257 -0.10069 6.08665 R48 2.89809 0.00045 -0.00348 0.02278 0.01947 2.91755 R49 2.08258 0.00059 -0.00156 0.01049 0.00893 2.09151 R50 2.68792 -0.00217 -0.00069 0.00234 0.00162 2.68954 R51 2.88898 0.00027 -0.00209 0.01138 0.00918 2.89816 R52 2.90159 0.00131 -0.00182 0.01454 0.01274 2.91433 R53 2.05731 0.00190 -0.00312 0.02286 0.01974 2.07705 R54 2.73078 -0.00060 0.00212 -0.00910 -0.00706 2.72372 R55 2.64151 -0.00123 0.00259 -0.00944 -0.00685 2.63466 R56 2.94539 0.00076 0.00124 -0.00354 -0.00230 2.94309 R57 2.07284 0.00146 -0.00220 0.01610 0.01390 2.08674 R58 2.67640 0.00009 0.00064 -0.00336 -0.00272 2.67369 R59 2.89643 0.00165 -0.00038 0.00980 0.00942 2.90585 R60 2.07102 0.00116 -0.00206 0.01486 0.01281 2.08383 R61 2.70270 -0.00065 0.00140 -0.00925 -0.00785 2.69485 R62 2.05843 0.00091 -0.00227 0.01528 0.01301 2.07144 R63 2.71044 0.00294 -0.00089 0.01047 0.00958 2.72002 R64 1.84039 -0.00125 0.00197 -0.01227 -0.01030 1.83009 R65 1.83726 -0.00149 0.00183 -0.01180 -0.00996 1.82730 R66 2.55710 -0.00018 0.00091 -0.00165 -0.00074 2.55636 R67 2.27923 0.00124 0.00020 0.00095 0.00114 2.28038 R68 2.72475 0.00061 0.00032 -0.00156 -0.00118 2.72357 R69 6.20584 -0.00074 0.00348 -0.02920 -0.02592 6.17992 R70 2.06420 -0.00008 -0.00003 0.00022 0.00019 2.06439 R71 2.06794 -0.00004 -0.00005 -0.00047 -0.00042 2.06752 R72 2.06124 -0.00025 0.00000 -0.00019 -0.00019 2.06105 R73 6.34562 0.00164 -0.00310 0.03578 0.03268 6.37830 R74 2.88214 -0.00024 -0.00149 0.00965 0.00817 2.89032 R75 2.07873 0.00058 -0.00156 0.01061 0.00906 2.08778 R76 2.69383 0.00091 -0.00098 0.00584 0.00483 2.69866 R77 2.88684 0.00127 -0.00306 0.01788 0.01483 2.90167 R78 2.91741 -0.00017 -0.00237 0.01159 0.00921 2.92662 R79 2.06447 0.00112 -0.00140 0.01136 0.00996 2.07443 R80 2.69740 -0.00303 0.00258 -0.01959 -0.01697 2.68042 R81 2.66197 0.00052 0.00076 -0.00296 -0.00220 2.65977 R82 2.90041 0.00171 -0.00129 0.01297 0.01170 2.91211 R83 2.06551 0.00087 -0.00169 0.01223 0.01054 2.07605 R84 2.66826 -0.00035 0.00073 -0.00504 -0.00431 2.66394 R85 2.89889 0.00497 -0.00439 0.04058 0.03614 2.93504 R86 2.06835 0.00040 -0.00156 0.01085 0.00929 2.07764 R87 2.70647 -0.00157 0.00105 -0.00958 -0.00852 2.69794 R88 2.06814 0.00027 -0.00255 0.01611 0.01356 2.08170 R89 1.83666 -0.00169 0.00163 -0.01134 -0.00970 1.82696 R90 1.83970 -0.00127 0.00189 -0.01183 -0.00995 1.82975 R91 1.84650 -0.00086 0.00125 -0.00831 -0.00706 1.83944 R92 2.52390 0.00062 -0.00040 0.00525 0.00485 2.52875 R93 2.29485 0.00036 0.00022 -0.00034 -0.00012 2.29473 R94 2.72154 0.00065 -0.00010 -0.00068 -0.00078 2.72076 R95 2.06522 -0.00012 0.00001 -0.00006 -0.00006 2.06516 R96 2.05895 -0.00008 0.00005 0.00002 0.00006 2.05901 R97 2.06562 -0.00011 0.00003 -0.00017 -0.00015 2.06548 R98 2.06448 -0.00009 -0.00004 0.00029 0.00024 2.06472 R99 2.05851 -0.00009 0.00002 0.00013 0.00015 2.05866 R100 2.06539 -0.00014 0.00004 -0.00032 -0.00028 2.06511 A1 2.19437 0.00194 0.00047 0.00032 0.00071 2.19508 A2 2.22942 -0.00897 -0.00058 -0.01699 -0.01756 2.21187 A3 1.85923 0.00702 0.00006 0.01690 0.01698 1.87621 A4 1.93016 -0.00250 -0.00407 -0.00560 -0.00953 1.92063 A5 1.94152 -0.00379 -0.00439 0.00832 0.00357 1.94508 A6 1.94611 -0.01526 -0.00651 -0.01195 -0.01832 1.92780 A7 1.89816 0.00242 0.00433 -0.00456 -0.00004 1.89812 A8 1.95987 0.00516 -0.00233 0.03841 0.03647 1.99634 A9 1.78305 0.01549 0.01378 -0.02524 -0.01151 1.77155 A10 1.93229 0.00351 0.00401 -0.01636 -0.01253 1.91976 A11 1.86874 -0.00146 -0.00164 0.00330 0.00180 1.87054 A12 1.93526 -0.00111 -0.00112 0.00752 0.00635 1.94160 A13 1.87741 -0.00194 -0.00195 0.01311 0.01117 1.88858 A14 1.87883 0.00043 0.00104 -0.00664 -0.00548 1.87335 A15 1.97107 0.00066 -0.00025 -0.00128 -0.00157 1.96951 A16 1.93236 0.00016 0.00149 -0.01698 -0.01564 1.91672 A17 1.86660 0.00040 0.00031 0.00068 0.00098 1.86759 A18 1.84503 -0.00005 0.00038 0.00475 0.00526 1.85029 A19 1.90354 -0.00036 -0.00149 0.00627 0.00487 1.90841 A20 1.97234 -0.00003 -0.00073 0.00611 0.00536 1.97770 A21 1.94071 -0.00007 0.00018 -0.00161 -0.00148 1.93923 A22 2.10409 0.00063 -0.00141 0.00877 0.00716 2.11124 A23 2.09231 -0.00105 0.00097 -0.00771 -0.00666 2.08565 A24 2.08617 0.00040 0.00047 -0.00147 -0.00093 2.08525 A25 2.04890 -0.00256 0.00388 -0.02368 -0.01979 2.02911 A26 2.17091 0.01771 0.00337 0.09080 0.09417 2.26508 A27 1.86541 0.00008 0.00276 -0.01355 -0.01079 1.85462 A28 1.89264 0.00009 0.00321 -0.01723 -0.01401 1.87862 A29 2.05623 0.00264 -0.00825 0.04704 0.03855 2.09478 A30 2.14052 -0.00300 -0.00295 0.00744 0.00426 2.14478 A31 2.08085 0.00030 0.01023 -0.04931 -0.03933 2.04152 A32 2.11584 0.00092 0.00112 -0.00402 -0.00290 2.11294 A33 1.94261 -0.00114 0.00022 -0.00401 -0.00382 1.93879 A34 1.82970 -0.00045 0.00456 -0.02455 -0.02004 1.80966 A35 1.93148 0.00011 0.00145 -0.00500 -0.00357 1.92791 A36 1.92205 0.00041 -0.00201 0.01027 0.00820 1.93026 A37 1.90961 0.00059 -0.00166 0.00901 0.00734 1.91695 A38 1.92744 0.00045 -0.00248 0.01342 0.01091 1.93835 A39 1.88385 -0.00585 -0.00222 -0.01567 -0.01777 1.86607 A40 1.95345 0.01148 0.00240 0.04194 0.04502 1.99847 A41 1.96857 0.00008 0.00458 -0.02613 -0.02230 1.94626 A42 1.91668 -0.00394 -0.00424 -0.01359 -0.01766 1.89902 A43 1.88748 0.00099 -0.00103 0.00507 0.00394 1.89143 A44 1.85275 -0.00305 0.00009 0.00759 0.00743 1.86017 A45 1.87311 0.00526 0.00335 0.01092 0.01452 1.88764 A46 1.98384 -0.00532 -0.00181 0.00737 0.00511 1.98895 A47 2.05530 -0.00088 -0.00181 0.00598 0.00401 2.05931 A48 1.93113 -0.00098 0.00001 -0.02151 -0.02160 1.90953 A49 1.77373 -0.00029 -0.00154 0.01019 0.00854 1.78226 A50 1.83509 0.00260 0.00182 -0.01502 -0.01284 1.82225 A51 1.90285 0.00682 0.00236 0.02370 0.02544 1.92830 A52 1.87462 0.00264 -0.00138 0.01726 0.01571 1.89033 A53 1.99240 -0.00720 -0.00262 -0.01411 -0.01661 1.97578 A54 1.88241 0.00147 0.00141 0.01003 0.01103 1.89345 A55 1.87733 -0.00442 -0.00021 -0.02760 -0.02766 1.84968 A56 1.93145 0.00127 0.00068 -0.00733 -0.00656 1.92489 A57 2.00787 0.00290 0.00113 0.00429 0.00519 2.01306 A58 1.84195 -0.00855 0.00108 -0.04251 -0.04160 1.80034 A59 1.98338 0.00740 -0.00107 0.02620 0.02451 2.00789 A60 1.83363 0.00331 -0.00085 -0.00258 -0.00340 1.83023 A61 1.87209 -0.00642 -0.00195 0.02770 0.02464 1.89673 A62 1.91818 0.00123 0.00187 -0.01858 -0.01630 1.90188 A63 1.85311 0.02698 0.01083 0.03239 0.04148 1.89459 A64 2.07219 -0.00254 -0.00112 0.06594 0.06444 2.13663 A65 1.87153 -0.01464 -0.00666 -0.05709 -0.06266 1.80887 A66 1.87810 -0.01336 0.00063 -0.02655 -0.02643 1.85167 A67 1.90840 -0.00445 -0.00414 -0.01690 -0.02121 1.88719 A68 1.87677 0.00768 -0.00018 -0.00249 -0.00289 1.87388 A69 1.74155 -0.00104 -0.00006 -0.01592 -0.01602 1.72553 A70 2.07457 0.00035 0.00215 -0.00563 -0.00385 2.07072 A71 2.14902 -0.00206 0.00051 -0.01916 -0.01876 2.13027 A72 1.52771 -0.00028 0.00075 -0.00856 -0.00791 1.51980 A73 2.05745 -0.00060 0.00067 -0.00467 -0.00445 2.05301 A74 1.86010 -0.00014 0.00255 -0.01268 -0.01013 1.84998 A75 1.89470 0.00010 0.00121 -0.00486 -0.00365 1.89105 A76 1.91257 0.00087 -0.00357 0.02687 0.02353 1.93609 A77 2.19414 -0.00053 -0.00021 -0.01011 -0.01072 2.18342 A78 2.17648 -0.00034 0.00375 -0.01677 -0.01280 2.16367 A79 2.03282 0.00043 -0.00182 0.01231 0.01048 2.04330 A80 2.20919 0.00090 0.00009 -0.00493 -0.00512 2.20407 A81 1.88730 -0.00018 -0.00020 -0.00066 -0.00085 1.88645 A82 1.92145 0.00101 -0.00175 0.01600 0.01427 1.93572 A83 1.99638 0.00010 0.00142 -0.00623 -0.00478 1.99160 A84 1.90476 -0.00032 0.00212 -0.01594 -0.01380 1.89096 A85 1.83117 0.00076 -0.00011 0.00409 0.00399 1.83517 A86 1.91887 -0.00140 -0.00125 0.00103 -0.00030 1.91857 A87 1.89864 0.00188 -0.00207 0.01726 0.01537 1.91401 A88 1.96739 -0.00104 -0.00314 0.01035 0.00717 1.97457 A89 1.95167 -0.00464 0.00223 -0.03391 -0.03168 1.91999 A90 1.91163 -0.00150 0.00302 -0.02195 -0.01903 1.89260 A91 1.91773 0.00139 -0.00293 0.02514 0.02236 1.94009 A92 1.81544 0.00397 0.00309 0.00269 0.00582 1.82125 A93 1.95597 0.00139 -0.00002 0.00899 0.00891 1.96488 A94 1.85060 0.00007 -0.00134 0.00818 0.00664 1.85723 A95 1.93917 -0.00112 -0.00018 -0.00383 -0.00393 1.93523 A96 1.89934 0.00003 -0.00154 0.01409 0.01247 1.91181 A97 1.86420 -0.00046 0.00295 -0.02283 -0.01993 1.84427 A98 1.95579 0.00014 0.00001 -0.00364 -0.00354 1.95225 A99 1.95368 -0.00119 -0.00062 0.00337 0.00272 1.95640 A100 1.86389 -0.00049 0.00313 -0.02323 -0.02010 1.84380 A101 1.97975 -0.00041 -0.00221 0.00659 0.00426 1.98402 A102 1.87886 0.00063 -0.00037 0.00122 0.00076 1.87962 A103 1.86188 0.00171 0.00046 0.01141 0.01185 1.87373 A104 1.92398 -0.00022 -0.00038 0.00056 0.00015 1.92413 A105 1.88638 0.00115 -0.00161 0.02096 0.01960 1.90599 A106 1.89330 -0.00116 -0.00091 0.00351 0.00251 1.89581 A107 1.95503 -0.00080 0.00372 -0.03234 -0.02877 1.92626 A108 1.84060 -0.00011 0.00007 -0.00425 -0.00438 1.83622 A109 1.92741 -0.00008 -0.00238 0.01477 0.01249 1.93990 A110 1.95627 0.00104 0.00080 -0.00015 0.00061 1.95688 A111 2.05077 0.00095 0.00276 -0.01130 -0.00874 2.04203 A112 2.02677 0.00376 -0.00068 0.01866 0.01798 2.04475 A113 1.86440 -0.00014 0.00185 -0.00860 -0.00675 1.85765 A114 1.90188 -0.00053 0.00163 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0.14613 -0.00035 -0.00143 0.01488 0.01348 0.15961 D181 2.19830 -0.00054 -0.00030 0.00399 0.00369 2.20199 D182 -1.96189 -0.00141 0.00000 -0.00736 -0.00735 -1.96924 D183 2.18710 0.00058 -0.00405 0.03908 0.03515 2.22226 D184 -2.04392 0.00039 -0.00292 0.02819 0.02536 -2.01855 D185 0.07908 -0.00048 -0.00261 0.01684 0.01432 0.09340 D186 -1.98138 0.00049 -0.00319 0.02935 0.02621 -1.95517 D187 0.07079 0.00030 -0.00206 0.01846 0.01641 0.08720 D188 2.19378 -0.00057 -0.00175 0.00711 0.00537 2.19916 D189 0.98438 -0.00147 0.00248 -0.03565 -0.03326 0.95112 D190 3.12245 -0.00073 0.00429 -0.04174 -0.03742 3.08503 D191 -1.08230 -0.00091 0.00428 -0.04103 -0.03669 -1.11899 D192 -1.18878 -0.00134 0.00629 -0.05775 -0.05158 -1.24036 D193 0.82866 -0.00060 0.00404 -0.03409 -0.02998 0.79868 D194 2.92665 -0.00019 0.00164 -0.01891 -0.01724 2.90941 D195 3.05121 -0.00046 0.00306 -0.03214 -0.02916 3.02205 D196 -1.21453 0.00027 0.00081 -0.00847 -0.00756 -1.22209 D197 0.88347 0.00068 -0.00159 0.00670 0.00518 0.88864 D198 0.98631 -0.00142 0.00345 -0.03937 -0.03600 0.95031 D199 3.00376 -0.00069 0.00120 -0.01571 -0.01440 2.98935 D200 -1.18144 -0.00028 -0.00120 -0.00054 -0.00166 -1.18310 D201 -1.14583 0.00007 -0.00021 0.00485 0.00470 -1.14113 D202 2.97832 0.00061 0.00166 -0.01192 -0.01032 2.96800 D203 0.94323 -0.00098 0.00204 -0.02007 -0.01803 0.92520 D204 2.41655 0.00015 -0.01052 0.06329 0.05326 2.46982 D205 -1.77815 -0.00111 -0.01054 0.06065 0.04988 -1.72827 D206 0.28668 0.00163 -0.01361 0.09978 0.08592 0.37260 D207 -3.11043 -0.00062 0.00223 -0.01773 -0.01533 -3.12577 D208 -1.42455 0.00061 -0.00103 0.01524 0.01443 -1.41012 D209 0.09586 -0.00144 0.00240 -0.02315 -0.02062 0.07524 D210 1.78174 -0.00020 -0.00086 0.00983 0.00915 1.79089 D211 -1.16817 0.00132 -0.00392 0.04172 0.03772 -1.13045 D212 0.95465 0.00100 -0.00265 0.03071 0.02798 0.98263 D213 3.03682 0.00122 -0.00364 0.03878 0.03507 3.07189 D214 -2.73371 0.00021 -0.00119 0.01019 0.00900 -2.72471 D215 -0.61090 -0.00011 0.00008 -0.00082 -0.00073 -0.61163 D216 1.47127 0.00012 -0.00091 0.00725 0.00635 1.47763 D217 0.13412 -0.00087 0.00246 -0.02742 -0.02510 0.10902 D218 0.41545 0.00026 0.00189 -0.01210 -0.01022 0.40523 D219 -1.13106 -0.00030 0.00316 -0.03991 -0.03671 -1.16776 D220 -1.72872 0.00022 -0.00105 0.00426 0.00311 -1.72560 D221 2.15954 -0.00099 0.00337 -0.03081 -0.02746 2.13208 D222 2.44087 0.00014 0.00280 -0.01549 -0.01257 2.42829 D223 0.89437 -0.00042 0.00406 -0.04330 -0.03906 0.85530 D224 0.29671 0.00010 -0.00014 0.00087 0.00076 0.29746 D225 0.60686 -0.00023 0.00095 -0.00936 -0.00849 0.59837 D226 2.74451 -0.00089 0.00305 -0.02620 -0.02324 2.72127 D227 -1.42340 0.00039 0.00048 -0.00393 -0.00342 -1.42683 D228 -1.93051 -0.00060 0.00419 -0.03184 -0.02745 -1.95796 D229 -1.36677 -0.00055 0.00319 -0.01951 -0.01626 -1.38302 D230 -2.82093 -0.00052 0.00461 -0.04564 -0.04118 -2.86211 D231 -0.40241 -0.00020 -0.00004 0.00077 0.00077 -0.40164 D232 3.13676 0.00189 -0.00416 0.04309 0.03884 -3.10758 D233 1.07381 -0.00016 -0.00263 0.02274 0.02006 1.09387 D234 -1.01821 -0.00040 0.00000 0.00115 0.00122 -1.01699 D235 1.04249 0.00146 -0.00419 0.04049 0.03630 1.07880 D236 -1.02045 -0.00059 -0.00266 0.02014 0.01752 -1.00294 D237 -3.11248 -0.00083 -0.00003 -0.00145 -0.00132 -3.11380 D238 -1.07381 0.00186 -0.00408 0.04192 0.03779 -1.03602 D239 -3.13676 -0.00019 -0.00255 0.02157 0.01900 -3.11776 D240 1.05440 -0.00043 0.00008 -0.00001 0.00016 1.05457 D241 1.01964 0.00150 -0.00161 0.01938 0.01759 1.03723 D242 -1.06213 0.00063 -0.00168 0.01610 0.01437 -1.04776 D243 -3.09942 0.00074 -0.00184 0.01913 0.01720 -3.08222 D244 3.14061 -0.00026 0.00229 -0.02533 -0.02305 3.11755 D245 -0.03416 -0.00038 0.00203 -0.02533 -0.02331 -0.05747 D246 -1.06142 -0.00031 0.00264 -0.02822 -0.02559 -1.08702 D247 2.04700 -0.00043 0.00237 -0.02822 -0.02585 2.02114 D248 0.99873 -0.00087 0.00303 -0.03355 -0.03051 0.96822 D249 -2.17603 -0.00100 0.00277 -0.03355 -0.03077 -2.20680 D250 2.91023 0.00135 -0.00546 0.05121 0.04570 2.95593 D251 0.84230 0.00122 -0.00596 0.05401 0.04803 0.89034 D252 -1.16532 0.00104 -0.00520 0.04829 0.04306 -1.12226 D253 0.90296 0.00055 -0.00378 0.03447 0.03072 0.93368 D254 -1.16497 0.00042 -0.00428 0.03727 0.03305 -1.13192 D255 3.11059 0.00024 -0.00353 0.03155 0.02808 3.13867 D256 -1.24554 0.00061 -0.00724 0.05814 0.05093 -1.19462 D257 2.96971 0.00048 -0.00774 0.06094 0.05326 3.02297 D258 0.96209 0.00030 -0.00698 0.05522 0.04829 1.01038 D259 -0.96741 -0.00021 0.00460 -0.04085 -0.03628 -1.00369 D260 -3.04625 -0.00071 0.00583 -0.05249 -0.04666 -3.09291 D261 1.12329 -0.00035 0.00312 -0.03732 -0.03415 1.08915 D262 -2.82729 -0.00027 0.00379 -0.03467 -0.03099 -2.85828 D263 -0.72270 -0.00084 0.00132 -0.02110 -0.01985 -0.74255 D264 1.29794 -0.00082 0.00379 -0.02961 -0.02564 1.27230 D265 -0.91635 0.00091 -0.00080 0.00794 0.00736 -0.90899 D266 1.17300 0.00005 -0.00247 0.01707 0.01469 1.18770 D267 -3.06030 -0.00118 -0.00179 0.00275 0.00109 -3.05921 D268 1.14438 0.00089 -0.00027 0.00524 0.00508 1.14946 D269 -3.04945 0.00004 -0.00194 0.01436 0.01241 -3.03704 D270 -0.99957 -0.00119 -0.00126 0.00005 -0.00120 -1.00077 D271 -3.09531 0.00155 -0.00093 0.01211 0.01130 -3.08401 D272 -1.00596 0.00070 -0.00260 0.02123 0.01863 -0.98733 D273 1.04393 -0.00053 -0.00192 0.00691 0.00502 1.04895 D274 -1.03797 0.00110 -0.00678 0.06277 0.05600 -0.98198 D275 1.13337 0.00133 -0.00555 0.05548 0.04990 1.18327 D276 -3.07359 0.00154 -0.00613 0.05967 0.05357 -3.02002 D277 -1.11155 0.00160 0.00148 -0.00932 -0.00766 -1.11921 D278 0.98412 -0.00123 0.00319 -0.03342 -0.03017 0.95395 D279 3.09189 -0.00058 0.00187 -0.02641 -0.02470 3.06720 D280 3.08383 0.00164 0.00238 -0.01496 -0.01236 3.07146 D281 -1.10369 -0.00119 0.00409 -0.03906 -0.03487 -1.13856 D282 1.00408 -0.00054 0.00277 -0.03205 -0.02940 0.97468 D283 1.06247 0.00055 0.00432 -0.02655 -0.02207 1.04040 D284 -3.12505 -0.00228 0.00604 -0.05065 -0.04457 3.11357 D285 -1.01727 -0.00164 0.00471 -0.04364 -0.03910 -1.05637 D286 0.87884 0.00129 -0.00459 0.05288 0.04815 0.92699 D287 -1.26195 0.00172 -0.00552 0.05528 0.04984 -1.21211 D288 2.96231 0.00085 -0.00346 0.04030 0.03689 2.99921 D289 -3.13758 -0.00002 0.00022 -0.00195 -0.00173 -3.13931 D290 0.03723 0.00008 0.00061 -0.00267 -0.00206 0.03516 D291 1.04116 0.00004 -0.00053 0.00408 0.00354 1.04470 D292 3.12637 0.00001 -0.00012 0.00110 0.00098 3.12735 D293 -1.06964 0.00002 0.00030 -0.00189 -0.00157 -1.07121 Item Value Threshold Converged? Maximum Force 0.026976 0.000450 NO RMS Force 0.003574 0.000300 NO Maximum Displacement 2.556575 0.001800 NO RMS Displacement 0.450682 0.001200 NO Predicted change in Energy=-1.966656D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 10:27:31 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 -3.391459 -0.448366 2.445829 2 6 0 -3.972913 -1.015722 0.194335 3 6 0 -5.333344 -1.442775 0.759890 4 6 0 -5.141203 -2.165850 2.097158 5 6 0 -4.191548 -1.385884 2.967516 6 1 0 -5.774377 -2.154627 0.043871 7 1 0 -6.129712 -2.211206 2.584273 8 1 0 -4.188643 -1.555097 4.042179 9 1 0 -3.354885 -1.896981 -0.001493 10 8 0 -3.269066 -0.149321 1.109962 11 8 0 -4.145101 -0.172968 -0.911157 12 8 0 -6.163072 -0.321584 1.002009 13 1 0 -6.286203 0.113464 0.147852 14 8 0 -4.667027 -3.472912 1.773560 15 1 0 -4.603829 -3.973616 2.597310 16 6 0 -2.468373 0.479081 3.206215 17 8 0 -2.966325 1.555883 3.833922 18 8 0 -1.264723 0.341138 3.222694 19 6 0 -4.387148 1.802585 3.875257 20 1 0 -4.910585 0.996163 4.390327 21 1 0 -4.471033 2.733564 4.435739 22 1 0 -4.784775 1.916045 2.863664 23 6 0 -2.819283 0.706335 -2.746570 24 6 0 -1.113709 -0.743264 -1.785504 25 6 0 -1.694609 -1.924501 -2.592996 26 6 0 -3.229665 -1.732158 -2.816109 27 6 0 -3.812089 -0.390729 -2.301192 28 1 0 -2.807732 0.700207 -3.849058 29 1 0 -1.538531 -2.850877 -2.013298 30 1 0 -3.318659 -1.676342 -3.914354 31 1 0 -4.763141 -0.223869 -2.824597 32 1 0 -1.441647 -0.846014 -0.748122 33 8 0 -1.492617 0.526948 -2.273980 34 8 0 0.278472 -0.662591 -1.647272 35 8 0 -1.127833 -2.050846 -3.879443 36 1 0 -0.263321 -2.486486 -3.751026 37 8 0 -4.044024 -2.793973 -2.340309 38 1 0 -3.912770 -3.559693 -2.915921 39 6 0 -3.267576 2.095379 -2.275588 40 8 0 -4.326559 2.519711 -2.977095 41 8 0 -2.743490 2.733143 -1.387904 42 6 0 1.999905 0.831935 -2.500016 43 6 0 2.861348 -0.497057 -0.640626 44 6 0 3.205004 -1.542258 -1.721286 45 6 0 2.153377 -1.583394 -2.869301 46 6 0 1.146367 -0.425288 -2.772958 47 1 0 2.836004 0.843652 -3.225113 48 1 0 3.233054 -2.521084 -1.210898 49 1 0 2.726436 -1.452495 -3.802282 50 1 0 0.558170 -0.312300 -3.691008 51 1 0 2.001264 -0.844005 -0.050738 52 8 0 2.546658 0.799302 -1.186391 53 8 0 3.970572 -0.269537 0.172795 54 8 0 4.438448 -1.237257 -2.343702 55 1 0 5.091617 -1.157576 -1.633138 56 8 0 1.404132 -2.795845 -2.916381 57 1 0 2.007002 -3.519696 -3.134572 58 6 0 1.256586 2.154556 -2.724070 59 8 0 1.692653 3.121598 -1.884629 60 8 0 0.430155 2.342951 -3.582965 61 6 0 1.040482 4.401462 -2.002198 62 1 0 1.242974 4.844223 -2.980136 63 1 0 -0.039589 4.288152 -1.869426 64 1 0 1.470639 5.013674 -1.208658 65 6 0 4.870424 -0.825533 2.338259 66 6 0 6.179370 1.161004 2.400221 67 6 0 5.084007 2.000714 1.697699 68 6 0 3.701027 1.373133 1.958971 69 6 0 3.732315 -0.134212 1.585848 70 1 0 4.664452 -0.749401 3.421022 71 1 0 5.281159 1.981476 0.617105 72 1 0 3.448169 1.484686 3.023107 73 1 0 2.769237 -0.603347 1.842532 74 1 0 7.177106 1.480062 2.071944 75 8 0 6.128331 -0.213063 2.052014 76 8 0 6.001893 1.327975 3.786459 77 1 0 6.802878 1.036927 4.242952 78 8 0 5.173163 3.355334 2.077575 79 1 0 5.112254 3.373058 3.043756 80 8 0 2.669716 2.051221 1.241409 81 1 0 2.952068 2.071864 0.310098 82 6 0 4.986176 -2.317459 1.994010 83 8 0 6.006423 -2.892068 2.641759 84 8 0 4.232753 -2.921960 1.258138 85 6 0 6.217053 -4.294913 2.395619 86 1 0 6.411781 -4.470911 1.334772 87 1 0 7.087778 -4.554589 2.996948 88 1 0 5.342687 -4.872432 2.706441 89 6 0 -4.868833 3.809525 -2.630699 90 1 0 -4.111851 4.585661 -2.766241 91 1 0 -5.699976 3.954854 -3.319803 92 1 0 -5.216972 3.810055 -1.594828 93 19 0 -0.234458 1.800646 0.403604 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0689424 0.0342749 0.0323077 Leave Link 202 at Thu Oct 23 10:27:31 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9103.3774738826 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 10:27:31 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= 1.04D-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= 802 808 808 809 813 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 10:27:34 2014, MaxMem= 1048576000 cpu: 22.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 10:27:34 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_input0817-190058/Gau-87268.chk" B after Tr= 0.000228 -0.011289 0.041573 Rot= 0.999999 0.000826 -0.001216 0.000873 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= -3495.83067949938 Leave Link 401 at Thu Oct 23 10:27:53 2014, MaxMem= 1048576000 cpu: 149.0 (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= 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= -3495.75315684645 DIIS: error= 6.81D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.75315684645 IErMin= 1 ErrMin= 6.81D-03 ErrMax= 6.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-01 BMatP= 1.71D-01 IDIUse=3 WtCom= 9.32D-01 WtEn= 6.81D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.912 Goal= None Shift= 0.000 GapD= 0.912 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.18D-04 MaxDP=7.92D-02 OVMax= 8.97D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.16D-04 CP: 9.96D-01 E= -3496.05401998599 Delta-E= -0.300863139544 Rises=F Damp=F DIIS: error= 3.08D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.05401998599 IErMin= 2 ErrMin= 3.08D-03 ErrMax= 3.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-02 BMatP= 1.71D-01 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.08D-02 Coeff-Com: 0.217D-01 0.978D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.210D-01 0.979D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=2.57D-04 MaxDP=4.79D-02 DE=-3.01D-01 OVMax= 5.30D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.57D-04 CP: 9.95D-01 1.01D+00 E= -3496.04044994527 Delta-E= 0.013570040723 Rises=F Damp=F DIIS: error= 5.57D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.05401998599 IErMin= 2 ErrMin= 3.08D-03 ErrMax= 5.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-02 BMatP= 1.07D-02 IDIUse=3 WtCom= 1.18D-01 WtEn= 8.82D-01 Coeff-Com: -0.472D-01 0.666D+00 0.381D+00 Coeff-En: 0.000D+00 0.689D+00 0.311D+00 Coeff: -0.558D-02 0.687D+00 0.319D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.47D-04 MaxDP=3.14D-02 DE= 1.36D-02 OVMax= 3.30D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 4.93D-05 CP: 9.96D-01 1.05D+00 4.74D-01 E= -3496.06350882524 Delta-E= -0.023058879977 Rises=F Damp=F DIIS: error= 6.55D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.06350882524 IErMin= 4 ErrMin= 6.55D-04 ErrMax= 6.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-04 BMatP= 1.07D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.55D-03 Coeff-Com: -0.246D-01 0.287D+00 0.123D+00 0.615D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.245D-01 0.285D+00 0.122D+00 0.617D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=2.94D-05 MaxDP=3.75D-03 DE=-2.31D-02 OVMax= 4.17D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.22D-05 CP: 9.96D-01 1.06D+00 4.27D-01 7.70D-01 E= -3496.06377621523 Delta-E= -0.000267389985 Rises=F Damp=F DIIS: error= 4.42D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.06377621523 IErMin= 5 ErrMin= 4.42D-04 ErrMax= 4.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-04 BMatP= 4.40D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.42D-03 Coeff-Com: -0.697D-02 0.656D-01 0.126D-01 0.384D+00 0.545D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.162D+00 0.838D+00 Coeff: -0.694D-02 0.653D-01 0.125D-01 0.383D+00 0.546D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=1.86D-03 DE=-2.67D-04 OVMax= 3.00D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 7.54D-06 CP: 9.96D-01 1.06D+00 4.31D-01 8.52D-01 6.77D-01 E= -3496.06385692687 Delta-E= -0.000080711639 Rises=F Damp=F DIIS: error= 5.75D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.06385692687 IErMin= 6 ErrMin= 5.75D-05 ErrMax= 5.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-06 BMatP= 1.15D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-02 0.633D-02-0.453D-02 0.131D+00 0.269D+00 0.600D+00 Coeff: -0.129D-02 0.633D-02-0.453D-02 0.131D+00 0.269D+00 0.600D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=3.56D-06 MaxDP=3.60D-04 DE=-8.07D-05 OVMax= 7.30D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.21D-06 CP: 9.96D-01 1.06D+00 4.32D-01 8.71D-01 7.26D-01 CP: 6.86D-01 E= -3496.06386171092 Delta-E= -0.000004784053 Rises=F Damp=F DIIS: error= 2.33D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.06386171092 IErMin= 7 ErrMin= 2.33D-05 ErrMax= 2.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-07 BMatP= 6.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-03-0.512D-02-0.434D-02 0.267D-01 0.854D-01 0.328D+00 Coeff-Com: 0.570D+00 Coeff: 0.146D-03-0.512D-02-0.434D-02 0.267D-01 0.854D-01 0.328D+00 Coeff: 0.570D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=1.64D-04 DE=-4.78D-06 OVMax= 4.11D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.05D-07 CP: 9.96D-01 1.06D+00 4.33D-01 8.72D-01 7.32D-01 CP: 7.44D-01 6.20D-01 E= -3496.06386234732 Delta-E= -0.000000636393 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.06386234732 IErMin= 8 ErrMin= 1.24D-05 ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-07 BMatP= 8.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-03-0.406D-02-0.231D-02 0.278D-02 0.251D-01 0.142D+00 Coeff-Com: 0.365D+00 0.471D+00 Coeff: 0.239D-03-0.406D-02-0.231D-02 0.278D-02 0.251D-01 0.142D+00 Coeff: 0.365D+00 0.471D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=5.32D-07 MaxDP=6.48D-05 DE=-6.36D-07 OVMax= 1.81D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.00D-07 CP: 9.96D-01 1.06D+00 4.32D-01 8.73D-01 7.34D-01 CP: 7.54D-01 6.89D-01 5.60D-01 E= -3496.06386249888 Delta-E= -0.000000151565 Rises=F Damp=F DIIS: error= 2.37D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.06386249888 IErMin= 9 ErrMin= 2.37D-06 ErrMax= 2.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-03-0.149D-02-0.702D-03-0.156D-02 0.290D-02 0.350D-01 Coeff-Com: 0.122D+00 0.250D+00 0.593D+00 Coeff: 0.105D-03-0.149D-02-0.702D-03-0.156D-02 0.290D-02 0.350D-01 Coeff: 0.122D+00 0.250D+00 0.593D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=1.29D-05 DE=-1.52D-07 OVMax= 2.54D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 9.96D-01 1.06D+00 4.32D-01 8.73D-01 7.35D-01 CP: 7.55D-01 7.01D-01 6.08D-01 7.72D-01 E= -3496.06386250839 Delta-E= -0.000000009506 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.06386250839 IErMin=10 ErrMin= 1.17D-06 ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 1.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-04-0.181D-03-0.418D-04-0.110D-02-0.202D-02-0.218D-02 Coeff-Com: 0.111D-01 0.682D-01 0.320D+00 0.606D+00 Coeff: 0.195D-04-0.181D-03-0.418D-04-0.110D-02-0.202D-02-0.218D-02 Coeff: 0.111D-01 0.682D-01 0.320D+00 0.606D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=5.14D-08 MaxDP=4.59D-06 DE=-9.51D-09 OVMax= 6.19D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.45D-08 CP: 9.96D-01 1.06D+00 4.32D-01 8.73D-01 7.35D-01 CP: 7.55D-01 7.04D-01 6.26D-01 8.31D-01 7.38D-01 E= -3496.06386250912 Delta-E= -0.000000000731 Rises=F Damp=F DIIS: error= 3.31D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.06386250912 IErMin=11 ErrMin= 3.31D-07 ErrMax= 3.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-10 BMatP= 1.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-05 0.347D-04 0.411D-04-0.500D-03-0.148D-02-0.464D-02 Coeff-Com: -0.543D-02 0.164D-01 0.130D+00 0.357D+00 0.509D+00 Coeff: 0.163D-05 0.347D-04 0.411D-04-0.500D-03-0.148D-02-0.464D-02 Coeff: -0.543D-02 0.164D-01 0.130D+00 0.357D+00 0.509D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.92D-08 MaxDP=2.45D-06 DE=-7.31D-10 OVMax= 3.35D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.33D-08 CP: 9.96D-01 1.06D+00 4.32D-01 8.73D-01 7.35D-01 CP: 7.56D-01 7.04D-01 6.29D-01 8.46D-01 7.78D-01 CP: 6.54D-01 E= -3496.06386250965 Delta-E= -0.000000000528 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.06386250965 IErMin=12 ErrMin= 1.49D-07 ErrMax= 1.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-11 BMatP= 2.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-05 0.508D-04 0.336D-04-0.155D-03-0.642D-03-0.268D-02 Coeff-Com: -0.539D-02-0.357D-03 0.330D-01 0.133D+00 0.319D+00 0.523D+00 Coeff: -0.192D-05 0.508D-04 0.336D-04-0.155D-03-0.642D-03-0.268D-02 Coeff: -0.539D-02-0.357D-03 0.330D-01 0.133D+00 0.319D+00 0.523D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=7.51D-09 MaxDP=9.34D-07 DE=-5.28D-10 OVMax= 1.32D-06 SCF Done: E(RB3LYP) = -3496.06386251 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0076 KE= 3.469819167286D+03 PE=-2.637890844885D+04 EE= 1.030964794517D+04 Leave Link 502 at Thu Oct 23 10:33:31 2014, MaxMem= 1048576000 cpu: 2694.5 (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 10:33:31 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 10:33:31 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 10:34:54 2014, MaxMem= 1048576000 cpu: 661.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-8.66670305D-01-2.33580936D-01 2.57034034D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001766451 0.003073973 -0.000022260 2 6 0.001647743 0.004133952 -0.005696269 3 6 0.000410660 -0.002424642 0.000133435 4 6 -0.001674457 0.000111972 -0.001166467 5 6 0.001211319 0.002890243 0.001554416 6 1 0.000156370 0.002370235 0.001188573 7 1 0.002335604 -0.000265379 -0.000884182 8 1 -0.000098352 0.001283782 -0.001062921 9 1 -0.000386748 -0.000301776 -0.001924078 10 8 0.000651402 -0.004988884 0.006355449 11 8 -0.002157446 -0.003098315 -0.008299740 12 8 0.001193477 -0.003136644 0.001246158 13 1 -0.000054310 0.003549023 -0.003242614 14 8 -0.000680910 0.001098698 -0.002270161 15 1 0.001449253 -0.003057556 0.002721336 16 6 0.000537850 0.007201882 0.006854875 17 8 -0.005551360 -0.005875764 -0.000923789 18 8 0.009888463 -0.005761875 -0.010865547 19 6 0.000458872 0.002195052 -0.000268740 20 1 -0.000483411 0.000471908 0.000745940 21 1 -0.002882036 0.000002361 -0.000745551 22 1 -0.001397017 -0.000008442 0.000296625 23 6 -0.001947432 0.004316585 -0.003619066 24 6 0.001950774 0.001354727 -0.000682452 25 6 -0.003845592 -0.001502073 0.002414179 26 6 -0.005940622 -0.001702547 0.001238827 27 6 0.001274092 -0.001207864 -0.000745745 28 1 -0.000360002 0.001154960 0.002819098 29 1 -0.000373358 0.004595628 0.001324620 30 1 -0.000198963 0.004038372 0.003194002 31 1 0.003969834 -0.000717769 -0.000546248 32 1 -0.003204325 -0.003013482 0.003328604 33 8 -0.006905350 0.002321337 0.000402247 34 8 0.005785542 -0.003239934 0.005058353 35 8 0.001921815 -0.000615065 -0.000784386 36 1 0.003825661 -0.000793924 -0.001477102 37 8 0.002349887 0.005642532 0.006573497 38 1 0.000829556 -0.002752174 -0.001204943 39 6 -0.004274685 0.002525078 -0.001928611 40 8 0.003330951 -0.006623788 -0.000267335 41 8 0.006186993 0.000892434 0.004814958 42 6 0.000733122 0.001517156 -0.003482174 43 6 0.001760926 0.003429929 0.002804613 44 6 -0.003075050 -0.001117044 -0.000052004 45 6 -0.002035111 0.001146425 -0.002568973 46 6 0.000594209 0.002223806 -0.004485919 47 1 -0.003594246 -0.001290871 0.000215578 48 1 0.000167656 0.003014494 -0.001191993 49 1 -0.001948021 -0.000299826 0.002343195 50 1 0.003542870 0.000370133 0.002956943 51 1 0.003572115 -0.000197977 -0.001273145 52 8 -0.007790855 -0.000762620 -0.003891486 53 8 -0.000083610 -0.006657464 0.003030943 54 8 -0.000846266 -0.000544188 -0.000712338 55 1 0.003635927 0.001812482 0.002713474 56 8 -0.002093074 0.001465411 0.001521609 57 1 0.001872838 -0.003058143 -0.000868998 58 6 0.001879831 0.003584779 -0.000909597 59 8 -0.002494401 -0.006168387 0.006904124 60 8 0.000328745 -0.003406196 -0.002710830 61 6 0.000640204 0.002833447 -0.001154698 62 1 -0.000735356 -0.000197382 0.000086909 63 1 -0.000441761 0.000744701 -0.001238721 64 1 -0.000088383 0.000184590 -0.000682834 65 6 0.000798160 -0.002332621 0.003091521 66 6 0.002146805 -0.003112854 -0.001610171 67 6 0.003697920 -0.002363999 0.000729480 68 6 -0.002251024 -0.001141027 -0.001329529 69 6 0.000066875 0.003694179 0.001063038 70 1 0.000279306 -0.000553238 -0.002764527 71 1 -0.000141676 -0.001775266 0.002573603 72 1 0.000568171 -0.002095074 -0.002601037 73 1 0.003198101 0.000904445 -0.000140984 74 1 -0.002174972 0.001192220 0.001218350 75 8 -0.002345180 -0.001616456 -0.004660135 76 8 -0.004439749 0.007624769 0.000152499 77 1 0.002687415 -0.001668989 0.001188749 78 8 -0.001724003 -0.000982408 -0.002591118 79 1 0.001198070 0.000904270 0.004457506 80 8 -0.001422850 -0.000266941 0.002901952 81 1 -0.002507862 -0.000310473 -0.003344794 82 6 0.001909747 -0.004322297 -0.000461653 83 8 -0.000150043 0.006741556 0.000939441 84 8 -0.002906484 0.001996913 -0.000156451 85 6 0.000091801 -0.000074289 0.000199339 86 1 -0.000138151 0.000012921 0.000139287 87 1 -0.000177728 -0.000977114 -0.000415682 88 1 0.000104023 0.000061677 -0.000178550 89 6 -0.000274244 0.000333948 -0.000088484 90 1 -0.000202540 -0.000124656 0.000086846 91 1 -0.000073160 0.001021836 0.000576329 92 1 0.000158463 0.000041449 -0.000093468 93 19 -0.000193688 -0.003576571 0.000127981 ------------------------------------------------------------------- Cartesian Forces: Max 0.010865547 RMS 0.002820680 Leave Link 716 at Thu Oct 23 10:34:54 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 0.027136032 RMS 0.003366829 Search for a local minimum. Step number 5 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .33668D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 DE= 1.55D-03 DEPred=-1.97D-02 R=-7.86D-02 Trust test=-7.86D-02 RLast= 6.61D-01 DXMaxT set to 4.24D-01 ITU= -1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58662. Iteration 1 RMS(Cart)= 0.25079762 RMS(Int)= 0.00356270 Iteration 2 RMS(Cart)= 0.01854724 RMS(Int)= 0.00006056 Iteration 3 RMS(Cart)= 0.00011432 RMS(Int)= 0.00005699 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005699 ITry= 1 IFail=0 DXMaxC= 1.49D+00 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52916 -0.00194 -0.00434 0.00000 -0.00434 2.52482 R2 2.59722 -0.00986 -0.00728 0.00000 -0.00730 2.58992 R3 2.85994 -0.00321 -0.00907 0.00000 -0.00907 2.85088 R4 2.89874 -0.00409 -0.00450 0.00000 -0.00447 2.89427 R5 2.06744 0.00037 -0.00646 0.00000 -0.00646 2.06098 R6 2.72830 -0.00257 0.00496 0.00000 0.00494 2.73324 R7 2.64696 -0.00679 0.00232 0.00000 0.00232 2.64928 R8 2.89569 0.00306 -0.00004 0.00000 -0.00004 2.89565 R9 2.08207 -0.00237 -0.00593 0.00000 -0.00593 2.07613 R10 2.67524 -0.00068 -0.00066 0.00000 -0.00066 2.67458 R11 2.84573 0.00587 0.00347 0.00000 0.00348 2.84921 R12 2.08426 -0.00247 -0.00633 0.00000 -0.00633 2.07793 R13 2.69773 0.00195 0.00393 0.00000 0.00393 2.70166 R14 2.05585 -0.00125 -0.00312 0.00000 -0.00312 2.05273 R15 2.73228 -0.01719 -0.01005 0.00000 -0.01005 2.72223 R16 1.82631 0.00447 0.00572 0.00000 0.00572 1.83203 R17 1.82558 0.00400 0.00620 0.00000 0.00620 1.83178 R18 2.53637 0.00066 0.00945 0.00000 0.00945 2.54582 R19 2.28967 0.01033 0.00007 0.00000 0.00007 2.28974 R20 2.72626 0.00469 0.00701 0.00000 0.00701 2.73326 R21 2.06110 0.00024 -0.00068 0.00000 -0.00068 2.06042 R22 2.05963 -0.00016 -0.00017 0.00000 -0.00017 2.05946 R23 2.06517 0.00023 0.00067 0.00000 0.00067 2.06583 R24 2.91996 -0.00609 -0.00637 0.00000 -0.00648 2.91348 R25 2.08355 -0.00283 -0.00669 0.00000 -0.00669 2.07686 R26 2.68286 -0.00222 0.00199 0.00000 0.00200 2.68486 R27 2.89827 -0.00248 -0.00427 0.00000 -0.00426 2.89401 R28 2.91827 -0.00402 -0.01235 0.00000 -0.01222 2.90605 R29 2.06514 0.00368 0.00340 0.00000 0.00338 2.06851 R30 2.66955 0.00724 0.00549 0.00000 0.00564 2.67518 R31 2.64817 0.00011 0.00366 0.00000 0.00364 2.65181 R32 2.95376 -0.00234 -0.00877 0.00000 -0.00875 2.94502 R33 2.08606 -0.00321 -0.00689 0.00000 -0.00689 2.07917 R34 2.66722 0.00450 0.00292 0.00000 0.00292 2.67014 R35 2.92986 -0.00913 -0.01064 0.00000 -0.01076 2.91911 R36 2.08485 -0.00296 -0.00829 0.00000 -0.00829 2.07656 R37 2.68382 -0.00219 0.00428 0.00000 0.00428 2.68810 R38 2.07551 -0.00329 -0.00602 0.00000 -0.00602 2.06949 R39 5.91233 -0.00226 0.01903 0.00000 0.01905 5.93138 R40 2.72325 -0.00015 -0.00508 0.00000 -0.00511 2.71814 R41 6.13411 0.00031 0.02633 0.00000 0.02632 6.16043 R42 1.84541 0.00355 0.00496 0.00000 0.00496 1.85038 R43 1.82716 0.00301 0.00553 0.00000 0.00553 1.83270 R44 2.53083 -0.00413 -0.00275 0.00000 -0.00275 2.52809 R45 2.29070 0.00362 0.00109 0.00000 0.00107 2.29177 R46 2.72388 0.00140 0.00064 0.00000 0.00064 2.72452 R47 6.08665 -0.00324 0.05907 0.00000 0.05903 6.14568 R48 2.91755 -0.00647 -0.01142 0.00000 -0.01146 2.90609 R49 2.09151 -0.00287 -0.00524 0.00000 -0.00524 2.08627 R50 2.68954 -0.00379 -0.00095 0.00000 -0.00094 2.68860 R51 2.89816 -0.00331 -0.00538 0.00000 -0.00536 2.89280 R52 2.91433 -0.00232 -0.00747 0.00000 -0.00748 2.90685 R53 2.07705 -0.00342 -0.01158 0.00000 -0.01158 2.06547 R54 2.72372 0.00183 0.00414 0.00000 0.00416 2.72788 R55 2.63466 -0.00328 0.00402 0.00000 0.00402 2.63868 R56 2.94309 0.00141 0.00135 0.00000 0.00135 2.94444 R57 2.08674 -0.00322 -0.00816 0.00000 -0.00816 2.07859 R58 2.67369 0.00183 0.00159 0.00000 0.00159 2.67528 R59 2.90585 -0.00155 -0.00553 0.00000 -0.00553 2.90033 R60 2.08383 -0.00303 -0.00751 0.00000 -0.00751 2.07632 R61 2.69485 0.00145 0.00461 0.00000 0.00461 2.69945 R62 2.07144 -0.00434 -0.00763 0.00000 -0.00763 2.06381 R63 2.72002 -0.00101 -0.00562 0.00000 -0.00562 2.71440 R64 1.83009 0.00459 0.00604 0.00000 0.00604 1.83613 R65 1.82730 0.00365 0.00584 0.00000 0.00584 1.83314 R66 2.55636 0.00187 0.00043 0.00000 0.00043 2.55679 R67 2.28038 0.00117 -0.00067 0.00000 -0.00067 2.27971 R68 2.72357 0.00250 0.00069 0.00000 0.00068 2.72424 R69 6.17992 -0.00427 0.01521 0.00000 0.01526 6.19518 R70 2.06439 -0.00029 -0.00011 0.00000 -0.00011 2.06428 R71 2.06752 -0.00011 0.00025 0.00000 0.00022 2.06774 R72 2.06105 -0.00043 0.00011 0.00000 0.00011 2.06116 R73 6.37830 0.00175 -0.01917 0.00000 -0.01917 6.35913 R74 2.89032 -0.00211 -0.00479 0.00000 -0.00480 2.88552 R75 2.08778 -0.00280 -0.00531 0.00000 -0.00531 2.08247 R76 2.69866 -0.00122 -0.00283 0.00000 -0.00283 2.69584 R77 2.90167 -0.00345 -0.00870 0.00000 -0.00870 2.89297 R78 2.92662 -0.00407 -0.00540 0.00000 -0.00540 2.92122 R79 2.07443 -0.00199 -0.00584 0.00000 -0.00584 2.06859 R80 2.68042 0.00280 0.00996 0.00000 0.00995 2.69037 R81 2.65977 0.00225 0.00129 0.00000 0.00129 2.66106 R82 2.91211 -0.00068 -0.00687 0.00000 -0.00687 2.90524 R83 2.07605 -0.00253 -0.00619 0.00000 -0.00619 2.06987 R84 2.66394 0.00039 0.00253 0.00000 0.00253 2.66647 R85 2.93504 -0.00612 -0.02120 0.00000 -0.02119 2.91384 R86 2.07764 -0.00286 -0.00545 0.00000 -0.00545 2.07219 R87 2.69794 0.00279 0.00500 0.00000 0.00500 2.70294 R88 2.08170 -0.00321 -0.00795 0.00000 -0.00795 2.07375 R89 1.82696 0.00329 0.00569 0.00000 0.00569 1.83265 R90 1.82975 0.00439 0.00584 0.00000 0.00584 1.83558 R91 1.83944 0.00247 0.00414 0.00000 0.00414 1.84358 R92 2.52875 -0.00235 -0.00284 0.00000 -0.00284 2.52590 R93 2.29473 0.00090 0.00007 0.00000 0.00007 2.29480 R94 2.72076 0.00098 0.00046 0.00000 0.00046 2.72122 R95 2.06516 -0.00016 0.00003 0.00000 0.00003 2.06519 R96 2.05901 -0.00014 -0.00004 0.00000 -0.00004 2.05898 R97 2.06548 -0.00017 0.00009 0.00000 0.00009 2.06556 R98 2.06472 -0.00024 -0.00014 0.00000 -0.00014 2.06458 R99 2.05866 -0.00017 -0.00009 0.00000 -0.00009 2.05857 R100 2.06511 -0.00014 0.00016 0.00000 0.00016 2.06527 A1 2.19508 -0.00206 -0.00042 0.00000 -0.00039 2.19469 A2 2.21187 0.01007 0.01030 0.00000 0.01029 2.22216 A3 1.87621 -0.00800 -0.00996 0.00000 -0.00997 1.86625 A4 1.92063 -0.00008 0.00559 0.00000 0.00558 1.92621 A5 1.94508 0.00031 -0.00209 0.00000 -0.00201 1.94307 A6 1.92780 0.01314 0.01074 0.00000 0.01072 1.93851 A7 1.89812 -0.00107 0.00002 0.00000 -0.00001 1.89811 A8 1.99634 -0.00585 -0.02139 0.00000 -0.02140 1.97495 A9 1.77155 -0.00710 0.00675 0.00000 0.00677 1.77831 A10 1.91976 -0.00333 0.00735 0.00000 0.00739 1.92715 A11 1.87054 0.00085 -0.00106 0.00000 -0.00110 1.86944 A12 1.94160 -0.00017 -0.00372 0.00000 -0.00370 1.93791 A13 1.88858 0.00213 -0.00655 0.00000 -0.00655 1.88202 A14 1.87335 0.00128 0.00321 0.00000 0.00318 1.87653 A15 1.96951 -0.00084 0.00092 0.00000 0.00093 1.97043 A16 1.91672 0.00037 0.00918 0.00000 0.00921 1.92593 A17 1.86759 -0.00012 -0.00058 0.00000 -0.00057 1.86702 A18 1.85029 0.00012 -0.00308 0.00000 -0.00312 1.84717 A19 1.90841 -0.00059 -0.00286 0.00000 -0.00288 1.90553 A20 1.97770 0.00014 -0.00315 0.00000 -0.00313 1.97457 A21 1.93923 0.00010 0.00087 0.00000 0.00088 1.94011 A22 2.11124 -0.00131 -0.00420 0.00000 -0.00414 2.10710 A23 2.08565 -0.00006 0.00391 0.00000 0.00388 2.08953 A24 2.08525 0.00137 0.00054 0.00000 0.00052 2.08577 A25 2.02911 0.00578 0.01161 0.00000 0.01161 2.04072 A26 2.26508 -0.02714 -0.05524 0.00000 -0.05524 2.20983 A27 1.85462 0.00197 0.00633 0.00000 0.00633 1.86095 A28 1.87862 0.00278 0.00822 0.00000 0.00822 1.88684 A29 2.09478 -0.00927 -0.02261 0.00000 -0.02254 2.07224 A30 2.14478 -0.00712 -0.00250 0.00000 -0.00243 2.14234 A31 2.04152 0.01613 0.02307 0.00000 0.02315 2.06466 A32 2.11294 0.00047 0.00170 0.00000 0.00170 2.11464 A33 1.93879 -0.00029 0.00224 0.00000 0.00225 1.94104 A34 1.80966 0.00413 0.01175 0.00000 0.01177 1.82143 A35 1.92791 0.00143 0.00210 0.00000 0.00210 1.93001 A36 1.93026 -0.00192 -0.00481 0.00000 -0.00480 1.92546 A37 1.91695 -0.00107 -0.00430 0.00000 -0.00430 1.91265 A38 1.93835 -0.00206 -0.00640 0.00000 -0.00639 1.93196 A39 1.86607 0.00378 0.01043 0.00000 0.01040 1.87647 A40 1.99847 -0.00944 -0.02641 0.00000 -0.02657 1.97190 A41 1.94626 0.00173 0.01308 0.00000 0.01328 1.95955 A42 1.89902 0.00350 0.01036 0.00000 0.01032 1.90934 A43 1.89143 -0.00137 -0.00231 0.00000 -0.00229 1.88914 A44 1.86017 0.00209 -0.00436 0.00000 -0.00429 1.85589 A45 1.88764 -0.00499 -0.00852 0.00000 -0.00858 1.87906 A46 1.98895 0.00370 -0.00300 0.00000 -0.00288 1.98607 A47 2.05931 -0.00078 -0.00235 0.00000 -0.00232 2.05699 A48 1.90953 0.00065 0.01267 0.00000 0.01269 1.92222 A49 1.78226 0.00110 -0.00501 0.00000 -0.00498 1.77729 A50 1.82225 0.00026 0.00753 0.00000 0.00745 1.82970 A51 1.92830 -0.00463 -0.01493 0.00000 -0.01478 1.91352 A52 1.89033 -0.00379 -0.00922 0.00000 -0.00917 1.88116 A53 1.97578 0.00363 0.00975 0.00000 0.00972 1.98550 A54 1.89345 0.00067 -0.00647 0.00000 -0.00637 1.88708 A55 1.84968 0.00434 0.01622 0.00000 0.01618 1.86586 A56 1.92489 -0.00018 0.00385 0.00000 0.00383 1.92872 A57 2.01306 -0.00138 -0.00304 0.00000 -0.00299 2.01007 A58 1.80034 0.00502 0.02441 0.00000 0.02444 1.82479 A59 2.00789 -0.00509 -0.01438 0.00000 -0.01423 1.99366 A60 1.83023 -0.00385 0.00199 0.00000 0.00199 1.83222 A61 1.89673 0.00317 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-2.03346 D185 0.09340 -0.00013 -0.00840 0.00000 -0.00842 0.08498 D186 -1.95517 0.00233 -0.01537 0.00000 -0.01539 -1.97056 D187 0.08720 0.00107 -0.00963 0.00000 -0.00963 0.07757 D188 2.19916 0.00125 -0.00315 0.00000 -0.00315 2.19600 D189 0.95112 -0.00106 0.01951 0.00000 0.01953 0.97066 D190 3.08503 -0.00139 0.02195 0.00000 0.02194 3.10697 D191 -1.11899 0.00027 0.02152 0.00000 0.02150 -1.09748 D192 -1.24036 0.00436 0.03026 0.00000 0.03029 -1.21008 D193 0.79868 0.00141 0.01759 0.00000 0.01757 0.81625 D194 2.90941 0.00085 0.01011 0.00000 0.01011 2.91952 D195 3.02205 0.00325 0.01711 0.00000 0.01712 3.03918 D196 -1.22209 0.00030 0.00444 0.00000 0.00441 -1.21768 D197 0.88864 -0.00025 -0.00304 0.00000 -0.00305 0.88559 D198 0.95031 0.00271 0.02112 0.00000 0.02114 0.97145 D199 2.98935 -0.00024 0.00845 0.00000 0.00843 2.99778 D200 -1.18310 -0.00080 0.00098 0.00000 0.00096 -1.18214 D201 -1.14113 -0.00111 -0.00276 0.00000 -0.00277 -1.14390 D202 2.96800 0.00042 0.00605 0.00000 0.00607 2.97407 D203 0.92520 0.00057 0.01058 0.00000 0.01058 0.93577 D204 2.46982 0.00561 -0.03125 0.00000 -0.03137 2.43844 D205 -1.72827 0.00828 -0.02926 0.00000 -0.02920 -1.75747 D206 0.37260 0.00571 -0.05040 0.00000 -0.05033 0.32226 D207 -3.12577 0.00044 0.00900 0.00000 0.00895 -3.11682 D208 -1.41012 0.00298 -0.00846 0.00000 -0.00852 -1.41864 D209 0.07524 0.00114 0.01209 0.00000 0.01206 0.08730 D210 1.79089 0.00369 -0.00537 0.00000 -0.00541 1.78548 D211 -1.13045 0.00269 -0.02212 0.00000 -0.02210 -1.15255 D212 0.98263 0.00288 -0.01641 0.00000 -0.01639 0.96624 D213 3.07189 0.00237 -0.02057 0.00000 -0.02055 3.05133 D214 -2.72471 -0.00102 -0.00528 0.00000 -0.00528 -2.72999 D215 -0.61163 -0.00084 0.00043 0.00000 0.00043 -0.61120 D216 1.47763 -0.00135 -0.00373 0.00000 -0.00373 1.47389 D217 0.10902 0.00062 0.01472 0.00000 0.01476 0.12378 D218 0.40523 0.00096 0.00599 0.00000 0.00600 0.41123 D219 -1.16776 -0.00085 0.02153 0.00000 0.02152 -1.14624 D220 -1.72560 0.00053 -0.00183 0.00000 -0.00180 -1.72740 D221 2.13208 0.00029 0.01611 0.00000 0.01611 2.14819 D222 2.42829 0.00064 0.00738 0.00000 0.00735 2.43564 D223 0.85530 -0.00118 0.02292 0.00000 0.02287 0.87817 D224 0.29746 0.00021 -0.00044 0.00000 -0.00045 0.29701 D225 0.59837 -0.00011 0.00498 0.00000 0.00500 0.60338 D226 2.72127 0.00020 0.01363 0.00000 0.01366 2.73492 D227 -1.42683 -0.00008 0.00201 0.00000 0.00200 -1.42482 D228 -1.95796 -0.00003 0.01610 0.00000 0.01605 -1.94191 D229 -1.38302 0.00061 0.00954 0.00000 0.00952 -1.37350 D230 -2.86211 -0.00153 0.02416 0.00000 0.02419 -2.83791 D231 -0.40164 -0.00054 -0.00045 0.00000 -0.00046 -0.40210 D232 -3.10758 -0.00018 -0.02279 0.00000 -0.02277 -3.13035 D233 1.09387 -0.00088 -0.01177 0.00000 -0.01175 1.08212 D234 -1.01699 0.00043 -0.00072 0.00000 -0.00073 -1.01772 D235 1.07880 0.00014 -0.02130 0.00000 -0.02130 1.05750 D236 -1.00294 -0.00056 -0.01028 0.00000 -0.01029 -1.01322 D237 -3.11380 0.00074 0.00077 0.00000 0.00073 -3.11306 D238 -1.03602 -0.00034 -0.02217 0.00000 -0.02215 -1.05818 D239 -3.11776 -0.00103 -0.01115 0.00000 -0.01114 -3.12890 D240 1.05457 0.00027 -0.00010 0.00000 -0.00012 1.05445 D241 1.03723 -0.00078 -0.01032 0.00000 -0.01027 1.02696 D242 -1.04776 -0.00054 -0.00843 0.00000 -0.00841 -1.05618 D243 -3.08222 -0.00053 -0.01009 0.00000 -0.01007 -3.09228 D244 3.11755 -0.00082 0.01352 0.00000 0.01352 3.13108 D245 -0.05747 -0.00110 0.01368 0.00000 0.01368 -0.04380 D246 -1.08702 -0.00047 0.01501 0.00000 0.01502 -1.07200 D247 2.02114 -0.00074 0.01517 0.00000 0.01517 2.03631 D248 0.96822 -0.00003 0.01790 0.00000 0.01789 0.98612 D249 -2.20680 -0.00031 0.01805 0.00000 0.01805 -2.18876 D250 2.95593 0.00032 -0.02681 0.00000 -0.02679 2.92914 D251 0.89034 0.00090 -0.02818 0.00000 -0.02817 0.86217 D252 -1.12226 0.00032 -0.02526 0.00000 -0.02525 -1.14751 D253 0.93368 0.00055 -0.01802 0.00000 -0.01803 0.91565 D254 -1.13192 0.00113 -0.01939 0.00000 -0.01941 -1.15133 D255 3.13867 0.00055 -0.01647 0.00000 -0.01649 3.12218 D256 -1.19462 -0.00229 -0.02987 0.00000 -0.02988 -1.22450 D257 3.02297 -0.00170 -0.03124 0.00000 -0.03126 2.99171 D258 1.01038 -0.00229 -0.02833 0.00000 -0.02834 0.98204 D259 -1.00369 -0.00036 0.02128 0.00000 0.02129 -0.98240 D260 -3.09291 -0.00020 0.02737 0.00000 0.02737 -3.06554 D261 1.08915 -0.00324 0.02003 0.00000 0.02002 1.10917 D262 -2.85828 0.00001 0.01818 0.00000 0.01821 -2.84006 D263 -0.74255 -0.00250 0.01164 0.00000 0.01166 -0.73088 D264 1.27230 0.00142 0.01504 0.00000 0.01499 1.28729 D265 -0.90899 -0.00001 -0.00432 0.00000 -0.00438 -0.91336 D266 1.18770 -0.00082 -0.00862 0.00000 -0.00864 1.17905 D267 -3.05921 0.00021 -0.00064 0.00000 -0.00067 -3.05988 D268 1.14946 -0.00030 -0.00298 0.00000 -0.00301 1.14646 D269 -3.03704 -0.00110 -0.00728 0.00000 -0.00728 -3.04432 D270 -1.00077 -0.00008 0.00070 0.00000 0.00070 -1.00007 D271 -3.08401 0.00034 -0.00663 0.00000 -0.00666 -3.09067 D272 -0.98733 -0.00046 -0.01093 0.00000 -0.01093 -0.99825 D273 1.04895 0.00056 -0.00295 0.00000 -0.00295 1.04599 D274 -0.98198 0.00026 -0.03285 0.00000 -0.03285 -1.01483 D275 1.18327 0.00143 -0.02927 0.00000 -0.02927 1.15400 D276 -3.02002 0.00077 -0.03143 0.00000 -0.03143 -3.05145 D277 -1.11921 -0.00034 0.00450 0.00000 0.00445 -1.11476 D278 0.95395 -0.00040 0.01770 0.00000 0.01768 0.97163 D279 3.06720 -0.00011 0.01449 0.00000 0.01453 3.08172 D280 3.07146 0.00028 0.00725 0.00000 0.00720 3.07866 D281 -1.13856 0.00022 0.02045 0.00000 0.02043 -1.11813 D282 0.97468 0.00051 0.01725 0.00000 0.01728 0.99196 D283 1.04040 0.00233 0.01295 0.00000 0.01290 1.05331 D284 3.11357 0.00227 0.02615 0.00000 0.02614 3.13970 D285 -1.05637 0.00257 0.02294 0.00000 0.02298 -1.03339 D286 0.92699 0.00047 -0.02825 0.00000 -0.02821 0.89877 D287 -1.21211 0.00084 -0.02924 0.00000 -0.02926 -1.24137 D288 2.99921 0.00216 -0.02164 0.00000 -0.02166 2.97755 D289 -3.13931 -0.00030 0.00102 0.00000 0.00102 -3.13830 D290 0.03516 0.00014 0.00121 0.00000 0.00121 0.03637 D291 1.04470 -0.00035 -0.00208 0.00000 -0.00207 1.04263 D292 3.12735 0.00000 -0.00058 0.00000 -0.00058 3.12677 D293 -1.07121 0.00039 0.00092 0.00000 0.00092 -1.07029 Item Value Threshold Converged? Maximum Force 0.027136 0.000450 NO RMS Force 0.003367 0.000300 NO Maximum Displacement 1.489921 0.001800 NO RMS Displacement 0.263757 0.001200 NO Predicted change in Energy=-2.057471D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 10:34:55 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 -2.838975 -0.507315 2.308459 2 6 0 -3.738659 -1.010788 0.139906 3 6 0 -4.998198 -1.474232 0.877826 4 6 0 -4.621413 -2.215886 2.164669 5 6 0 -3.558192 -1.455357 2.915948 6 1 0 -5.515672 -2.185051 0.219059 7 1 0 -5.530161 -2.270754 2.781334 8 1 0 -3.403851 -1.654326 3.972614 9 1 0 -3.149807 -1.870306 -0.182495 10 8 0 -2.914404 -0.171834 0.981771 11 8 0 -4.061391 -0.138799 -0.909336 12 8 0 -5.807632 -0.372067 1.242784 13 1 0 -6.070647 0.064095 0.417886 14 8 0 -4.196728 -3.517912 1.754443 15 1 0 -4.026952 -4.044185 2.550576 16 6 0 -1.814306 0.405711 2.934857 17 8 0 -2.240619 1.488709 3.613303 18 8 0 -0.622171 0.262295 2.772347 19 6 0 -3.651409 1.748307 3.798502 20 1 0 -4.134293 0.935140 4.341085 21 1 0 -3.682601 2.665985 4.385529 22 1 0 -4.145999 1.889776 2.833911 23 6 0 -2.909823 0.728520 -2.829222 24 6 0 -1.176857 -0.691514 -1.859918 25 6 0 -1.745273 -1.890509 -2.637220 26 6 0 -3.285716 -1.723629 -2.804286 27 6 0 -3.857129 -0.374182 -2.315763 28 1 0 -2.931344 0.697974 -3.927613 29 1 0 -1.561967 -2.795877 -2.039514 30 1 0 -3.447170 -1.723609 -3.891229 31 1 0 -4.838392 -0.243846 -2.784207 32 1 0 -1.499775 -0.787645 -0.818452 33 8 0 -1.572339 0.564855 -2.378750 34 8 0 0.216651 -0.600658 -1.721846 35 8 0 -1.204636 -2.035965 -3.934547 36 1 0 -0.313895 -2.426029 -3.819581 37 8 0 -4.053372 -2.763301 -2.209945 38 1 0 -3.953489 -3.564556 -2.747130 39 6 0 -3.347739 2.125537 -2.379888 40 8 0 -4.405047 2.528541 -3.093620 41 8 0 -2.822246 2.780104 -1.504579 42 6 0 1.937058 0.882104 -2.547895 43 6 0 2.732074 -0.460386 -0.661794 44 6 0 3.111436 -1.501404 -1.728821 45 6 0 2.100006 -1.528361 -2.913750 46 6 0 1.094530 -0.371278 -2.837930 47 1 0 2.783751 0.897997 -3.256200 48 1 0 3.099440 -2.477862 -1.222603 49 1 0 2.693166 -1.395319 -3.829006 50 1 0 0.533197 -0.253131 -3.767269 51 1 0 1.854048 -0.812100 -0.114053 52 8 0 2.449533 0.839955 -1.221323 53 8 0 3.793727 -0.231144 0.215744 54 8 0 4.377559 -1.212419 -2.292398 55 1 0 5.006650 -1.162937 -1.553563 56 8 0 1.340660 -2.736018 -2.988153 57 1 0 1.941639 -3.470346 -3.189641 58 6 0 1.200151 2.203451 -2.781068 59 8 0 1.654582 3.170524 -1.951089 60 8 0 0.370869 2.384007 -3.638398 61 6 0 1.009594 4.455301 -2.058663 62 1 0 1.214575 4.910081 -3.030482 63 1 0 -0.071545 4.352633 -1.924972 64 1 0 1.439614 5.061401 -1.260290 65 6 0 4.529345 -0.857017 2.437328 66 6 0 5.867513 1.115660 2.587915 67 6 0 4.824718 1.967616 1.828716 68 6 0 3.425579 1.353321 1.997856 69 6 0 3.464999 -0.138773 1.610968 70 1 0 4.249228 -0.782283 3.500504 71 1 0 5.086975 1.956324 0.765310 72 1 0 3.113109 1.450896 3.044410 73 1 0 2.479145 -0.585416 1.792199 74 1 0 6.881831 1.411870 2.302123 75 8 0 5.812205 -0.264302 2.242199 76 8 0 5.623080 1.312539 3.960665 77 1 0 6.401835 1.027884 4.463674 78 8 0 4.901470 3.320300 2.222899 79 1 0 4.753037 3.340594 3.182625 80 8 0 2.433482 2.038670 1.228504 81 1 0 2.774908 2.090983 0.316115 82 6 0 4.639736 -2.345028 2.094875 83 8 0 5.588380 -2.936963 2.827215 84 8 0 3.936216 -2.924054 1.292096 85 6 0 5.789122 -4.343065 2.590143 86 1 0 6.068686 -4.517974 1.548232 87 1 0 6.598711 -4.635546 3.258100 88 1 0 4.878573 -4.902537 2.819588 89 6 0 -4.941676 3.829265 -2.779305 90 1 0 -4.180753 4.597845 -2.933895 91 1 0 -5.774892 3.971026 -3.466572 92 1 0 -5.287244 3.858829 -1.742904 93 19 0 -0.300733 1.872585 0.337940 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0696834 0.0370082 0.0347197 Leave Link 202 at Thu Oct 23 10:34:55 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9251.0429019631 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 10:34:55 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= 1.01D-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= 810 815 815 816 816 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 10:34:58 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 10:34:58 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_input0817-190058/Gau-87268.chk" B after Tr= 0.000723 -0.004332 0.016657 Rot= 1.000000 0.000371 -0.000584 0.000394 Ang= 0.09 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000581 0.006972 -0.024848 Rot= 1.000000 -0.000487 0.000509 -0.000503 Ang= -0.10 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.13D-01 Max alpha theta= 8.755 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 10:35:02 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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.06999357807 DIIS: error= 4.43D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.06999357807 IErMin= 1 ErrMin= 4.43D-04 ErrMax= 4.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-04 BMatP= 6.16D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.43D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 121.068 Goal= None Shift= 0.000 RMSDP=7.10D-05 MaxDP=5.84D-03 OVMax= 7.34D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.10D-05 CP: 1.00D+00 E= -3496.07029707578 Delta-E= -0.000303497707 Rises=F Damp=F DIIS: error= 5.86D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07029707578 IErMin= 1 ErrMin= 4.43D-04 ErrMax= 5.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-04 BMatP= 6.16D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.86D-03 Coeff-Com: 0.454D+00 0.546D+00 Coeff-En: 0.201D+00 0.799D+00 Coeff: 0.453D+00 0.547D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.90D-05 MaxDP=5.50D-03 DE=-3.03D-04 OVMax= 5.65D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.73D-05 CP: 1.00D+00 8.61D-01 E= -3496.07050617242 Delta-E= -0.000209096639 Rises=F Damp=F DIIS: error= 3.80D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07050617242 IErMin= 3 ErrMin= 3.80D-04 ErrMax= 3.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-04 BMatP= 4.71D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.80D-03 Coeff-Com: 0.134D-01 0.380D+00 0.607D+00 Coeff-En: 0.000D+00 0.323D+00 0.677D+00 Coeff: 0.133D-01 0.379D+00 0.607D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=2.97D-03 DE=-2.09D-04 OVMax= 3.93D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.95D-06 CP: 1.00D+00 9.25D-01 5.99D-01 E= -3496.07062772391 Delta-E= -0.000121551491 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07062772391 IErMin= 4 ErrMin= 1.56D-04 ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-05 BMatP= 1.81D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 Coeff-Com: -0.781D-02 0.232D+00 0.408D+00 0.368D+00 Coeff-En: 0.000D+00 0.000D+00 0.167D-01 0.983D+00 Coeff: -0.779D-02 0.232D+00 0.407D+00 0.369D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=4.15D-06 MaxDP=7.09D-04 DE=-1.22D-04 OVMax= 1.30D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.72D-06 CP: 1.00D+00 9.28D-01 6.33D-01 4.74D-01 E= -3496.07064177605 Delta-E= -0.000014052144 Rises=F Damp=F DIIS: error= 1.78D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07064177605 IErMin= 5 ErrMin= 1.78D-05 ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-07 BMatP= 1.85D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.443D-02 0.770D-01 0.141D+00 0.171D+00 0.615D+00 Coeff: -0.443D-02 0.770D-01 0.141D+00 0.171D+00 0.615D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=7.97D-07 MaxDP=8.80D-05 DE=-1.41D-05 OVMax= 1.42D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.54D-07 CP: 1.00D+00 9.29D-01 6.37D-01 4.76D-01 6.72D-01 E= -3496.07064201011 Delta-E= -0.000000234064 Rises=F Damp=F DIIS: error= 3.53D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07064201011 IErMin= 6 ErrMin= 3.53D-06 ErrMax= 3.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-08 BMatP= 3.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-02 0.236D-01 0.439D-01 0.617D-01 0.323D+00 0.550D+00 Coeff: -0.172D-02 0.236D-01 0.439D-01 0.617D-01 0.323D+00 0.550D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.80D-07 MaxDP=3.26D-05 DE=-2.34D-07 OVMax= 8.32D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.03D-07 CP: 1.00D+00 9.29D-01 6.36D-01 4.82D-01 7.18D-01 CP: 6.93D-01 E= -3496.07064204009 Delta-E= -0.000000029977 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07064204009 IErMin= 7 ErrMin= 1.27D-06 ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-09 BMatP= 3.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-03 0.424D-02 0.802D-02 0.148D-01 0.111D+00 0.322D+00 Coeff-Com: 0.541D+00 Coeff: -0.497D-03 0.424D-02 0.802D-02 0.148D-01 0.111D+00 0.322D+00 Coeff: 0.541D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=1.18D-05 DE=-3.00D-08 OVMax= 3.67D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.52D-08 CP: 1.00D+00 9.29D-01 6.37D-01 4.83D-01 7.32D-01 CP: 7.57D-01 6.28D-01 E= -3496.07064204501 Delta-E= -0.000000004922 Rises=F Damp=F DIIS: error= 6.77D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07064204501 IErMin= 8 ErrMin= 6.77D-07 ErrMax= 6.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-10 BMatP= 6.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-04-0.104D-02-0.187D-02-0.132D-03 0.214D-01 0.122D+00 Coeff-Com: 0.331D+00 0.529D+00 Coeff: -0.310D-04-0.104D-02-0.187D-02-0.132D-03 0.214D-01 0.122D+00 Coeff: 0.331D+00 0.529D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.85D-08 MaxDP=4.55D-06 DE=-4.92D-09 OVMax= 1.21D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.29D-08 CP: 1.00D+00 9.29D-01 6.36D-01 4.83D-01 7.32D-01 CP: 7.65D-01 7.05D-01 6.00D-01 E= -3496.07064204545 Delta-E= -0.000000000437 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07064204545 IErMin= 9 ErrMin= 1.69D-07 ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.69D-11 BMatP= 9.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.343D-04-0.106D-02-0.195D-02-0.162D-02-0.169D-04 0.356D-01 Coeff-Com: 0.130D+00 0.308D+00 0.531D+00 Coeff: 0.343D-04-0.106D-02-0.195D-02-0.162D-02-0.169D-04 0.356D-01 Coeff: 0.130D+00 0.308D+00 0.531D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=1.14D-06 DE=-4.37D-10 OVMax= 1.64D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.72D-09 CP: 1.00D+00 9.29D-01 6.36D-01 4.83D-01 7.32D-01 CP: 7.68D-01 7.10D-01 6.55D-01 7.21D-01 E= -3496.07064204563 Delta-E= -0.000000000176 Rises=F Damp=F DIIS: error= 7.18D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07064204563 IErMin=10 ErrMin= 7.18D-08 ErrMax= 7.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-12 BMatP= 9.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-04-0.437D-03-0.814D-03-0.774D-03-0.232D-02 0.556D-02 Coeff-Com: 0.303D-01 0.106D+00 0.274D+00 0.589D+00 Coeff: 0.210D-04-0.437D-03-0.814D-03-0.774D-03-0.232D-02 0.556D-02 Coeff: 0.303D-01 0.106D+00 0.274D+00 0.589D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.42D-09 MaxDP=2.98D-07 DE=-1.76D-10 OVMax= 4.78D-07 SCF Done: E(RB3LYP) = -3496.07064205 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0075 KE= 3.469975811469D+03 PE=-2.667448948356D+04 EE= 1.045740012808D+04 Leave Link 502 at Thu Oct 23 10:39:47 2014, MaxMem= 1048576000 cpu: 2272.9 (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 10:39:48 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 10:39:48 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 10:41:17 2014, MaxMem= 1048576000 cpu: 705.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.24328617D+00-2.71274776D-01 5.99963081D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000742867 0.000373512 0.000164142 2 6 -0.000719369 0.005191358 -0.004955867 3 6 0.000305666 -0.000816836 -0.000247906 4 6 0.000879816 -0.001257883 -0.000858185 5 6 -0.000055605 0.001335265 0.000218725 6 1 -0.000710863 0.001504640 0.000078606 7 1 0.000412266 -0.000495600 -0.000312024 8 1 0.000002128 0.001020275 0.000019661 9 1 -0.001041026 -0.001698117 0.000789753 10 8 0.001593577 -0.002134499 0.003099414 11 8 -0.006916848 -0.005961269 -0.002315208 12 8 0.000105165 -0.001227226 0.000291806 13 1 0.000592007 0.001740958 -0.000769065 14 8 -0.000476535 0.000572787 0.000215806 15 1 0.000891245 -0.000719189 0.000264183 16 6 -0.006265891 0.007762335 0.008181481 17 8 0.000011484 -0.006428919 -0.002032761 18 8 0.007501960 -0.002202103 -0.007681796 19 6 -0.001183962 0.001337942 0.000015896 20 1 0.000243237 0.000159251 0.000747022 21 1 -0.000956433 0.000046283 -0.000458424 22 1 -0.000399104 -0.000352112 0.000232802 23 6 0.002748004 0.000999432 -0.001692593 24 6 0.004396584 0.002484031 0.000006755 25 6 -0.001699875 -0.000743106 -0.000620925 26 6 -0.005472880 -0.002896971 0.001871315 27 6 0.004945731 0.001415053 -0.000493560 28 1 0.000449266 0.000817537 0.000528358 29 1 0.000221749 0.001845856 0.001505681 30 1 0.000709051 0.002484314 0.000299225 31 1 0.000818656 0.000237146 0.000825329 32 1 0.000088603 -0.000308366 -0.000358303 33 8 -0.004425458 0.001263007 0.000600986 34 8 0.001778665 -0.002686212 0.003743852 35 8 0.001546816 0.000479536 0.000203021 36 1 0.000977265 -0.000507662 -0.000677118 37 8 0.001105474 0.002437811 0.001752929 38 1 0.000551922 -0.000483108 0.000362574 39 6 -0.003655688 0.001006052 -0.001012518 40 8 0.001124850 -0.003015063 0.000193904 41 8 0.004494324 0.000365508 0.003009336 42 6 0.001601257 0.000668674 -0.001661777 43 6 0.003073906 0.005560984 0.002834100 44 6 -0.001315522 0.000196516 -0.000749788 45 6 -0.002835795 -0.000475935 -0.000869411 46 6 0.001026512 0.002591558 -0.002943455 47 1 -0.001384593 -0.001168217 -0.000350800 48 1 0.000872974 0.000425112 -0.000230119 49 1 0.000046907 -0.000345666 0.000696810 50 1 0.000394401 -0.000217762 0.001232235 51 1 0.000059930 0.000038781 -0.000407822 52 8 -0.005729065 -0.000465099 -0.002918674 53 8 0.000852642 -0.010478951 -0.000474791 54 8 0.000216555 -0.000923753 -0.000067176 55 1 0.000771187 0.001644663 0.000725522 56 8 0.000576214 -0.000329666 0.000890715 57 1 0.000323331 -0.000482975 -0.000256891 58 6 0.002562358 0.002608675 -0.000659688 59 8 -0.004262253 -0.004171384 0.005991462 60 8 0.000176614 -0.001334072 -0.002099184 61 6 0.000448402 0.003424719 -0.000798997 62 1 -0.000612201 -0.000729222 -0.000282230 63 1 -0.000400977 0.000059617 -0.001561105 64 1 0.000444664 -0.000215800 -0.000528280 65 6 0.000674630 0.000350966 0.000809813 66 6 0.000121535 -0.004524836 -0.001334112 67 6 0.002255013 0.000466622 0.000586383 68 6 -0.003556453 0.000690357 0.000001166 69 6 -0.001046660 0.004128586 0.001275192 70 1 -0.000231773 -0.000258301 -0.000900735 71 1 0.000134178 -0.001634801 0.000598021 72 1 -0.000301812 -0.000991004 -0.000965267 73 1 0.001272463 -0.000873023 0.000263128 74 1 -0.000332827 0.001736707 0.001338482 75 8 0.000073210 0.001174204 -0.002474075 76 8 -0.001193846 0.003562387 0.000670384 77 1 0.000099117 -0.001029862 -0.000066127 78 8 -0.001880515 -0.000441799 -0.000479314 79 1 0.001760079 0.000064611 0.001353220 80 8 0.001396320 0.001934821 0.001796864 81 1 -0.002078734 -0.001099538 -0.001402271 82 6 0.001075084 -0.001756271 -0.000749524 83 8 0.000410204 0.002902715 0.000321450 84 8 -0.001563198 0.000478910 0.000165665 85 6 0.000148161 -0.001246610 -0.000129223 86 1 -0.000188724 0.000183654 0.000064965 87 1 -0.000081069 0.000082107 -0.000042029 88 1 0.000004929 0.000207154 -0.000150925 89 6 -0.000612506 0.001311638 0.000327135 90 1 -0.000005914 -0.000197559 0.000054273 91 1 0.000094116 -0.000014124 0.000078955 92 1 0.000225095 -0.000177736 -0.000066600 93 19 0.001163605 -0.003856417 -0.001191857 ------------------------------------------------------------------- Cartesian Forces: Max 0.010478951 RMS 0.002138753 Leave Link 716 at Thu Oct 23 10:41:17 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 0.008671408 RMS 0.001363052 Search for a local minimum. Step number 6 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13631D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 ITU= 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00299 0.00306 0.00331 0.00496 0.00520 Eigenvalues --- 0.00538 0.00729 0.00747 0.00793 0.00808 Eigenvalues --- 0.00913 0.00934 0.01028 0.01149 0.01186 Eigenvalues --- 0.01213 0.01256 0.01272 0.01306 0.01442 Eigenvalues --- 0.01467 0.01495 0.01504 0.01504 0.01508 Eigenvalues --- 0.01510 0.01534 0.01545 0.01560 0.01571 Eigenvalues --- 0.01613 0.01622 0.01640 0.01660 0.01687 Eigenvalues --- 0.01714 0.01759 0.01805 0.01824 0.02002 Eigenvalues --- 0.02118 0.02171 0.02218 0.02240 0.02365 Eigenvalues --- 0.02631 0.02762 0.02795 0.02843 0.03173 Eigenvalues --- 0.03234 0.03235 0.03379 0.03504 0.03734 Eigenvalues --- 0.04254 0.04369 0.04380 0.04402 0.04477 Eigenvalues --- 0.04516 0.04606 0.04706 0.04751 0.04780 Eigenvalues --- 0.04822 0.04865 0.04947 0.04985 0.05000 Eigenvalues --- 0.05052 0.05073 0.05173 0.05252 0.05262 Eigenvalues --- 0.05440 0.05478 0.05699 0.05754 0.05830 Eigenvalues --- 0.05995 0.06063 0.06313 0.06319 0.06488 Eigenvalues --- 0.06508 0.06681 0.06757 0.06791 0.06865 Eigenvalues --- 0.06918 0.07030 0.07060 0.07135 0.07233 Eigenvalues --- 0.07301 0.07370 0.07642 0.07889 0.08050 Eigenvalues --- 0.08301 0.08433 0.08732 0.08886 0.09266 Eigenvalues --- 0.09726 0.09998 0.10218 0.10308 0.10328 Eigenvalues --- 0.10358 0.10556 0.10775 0.10788 0.10853 Eigenvalues --- 0.10963 0.11141 0.11172 0.11381 0.11877 Eigenvalues --- 0.12110 0.12365 0.13340 0.14163 0.14574 Eigenvalues --- 0.14734 0.15338 0.15548 0.15788 0.15940 Eigenvalues --- 0.15954 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 --- 0.16002 0.16007 0.16192 0.16286 0.16566 Eigenvalues --- 0.17000 0.17183 0.17403 0.17919 0.18224 Eigenvalues --- 0.18485 0.18830 0.19303 0.19363 0.19701 Eigenvalues --- 0.19797 0.20145 0.20293 0.21664 0.23139 Eigenvalues --- 0.23806 0.24034 0.24420 0.24724 0.24874 Eigenvalues --- 0.24943 0.24993 0.24997 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25052 0.25282 0.25405 Eigenvalues --- 0.25556 0.25731 0.26166 0.26230 0.26381 Eigenvalues --- 0.26593 0.26684 0.26748 0.26799 0.27132 Eigenvalues --- 0.27268 0.27901 0.28061 0.29128 0.29939 Eigenvalues --- 0.30761 0.30961 0.31154 0.31222 0.31306 Eigenvalues --- 0.31447 0.31467 0.31502 0.31530 0.31581 Eigenvalues --- 0.31616 0.31683 0.31735 0.31826 0.31893 Eigenvalues --- 0.31912 0.31942 0.32103 0.32469 0.34000 Eigenvalues --- 0.34137 0.34150 0.34228 0.34237 0.34241 Eigenvalues --- 0.34242 0.34246 0.34376 0.34430 0.34455 Eigenvalues --- 0.34460 0.36101 0.36689 0.38680 0.39023 Eigenvalues --- 0.39659 0.39961 0.40225 0.40619 0.40938 Eigenvalues --- 0.41481 0.41917 0.42013 0.42490 0.43158 Eigenvalues --- 0.43365 0.43371 0.43463 0.43595 0.43858 Eigenvalues --- 0.43982 0.44123 0.44782 0.44894 0.45012 Eigenvalues --- 0.45683 0.45901 0.46906 0.48254 0.49829 Eigenvalues --- 0.52513 0.53120 0.54853 0.54962 0.56078 Eigenvalues --- 0.57293 0.57729 0.58003 0.58050 0.58115 Eigenvalues --- 0.58167 0.58205 0.60240 0.92155 0.96331 Eigenvalues --- 0.97031 0.98675 1.03051 RFO step: Lambda=-1.15163283D-02 EMin= 2.98829242D-03 Quartic linear search produced a step of -0.01062. Iteration 1 RMS(Cart)= 0.17849274 RMS(Int)= 0.00410886 Iteration 2 RMS(Cart)= 0.01179570 RMS(Int)= 0.00015560 Iteration 3 RMS(Cart)= 0.00004097 RMS(Int)= 0.00015461 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015461 ITry= 1 IFail=0 DXMaxC= 1.02D+00 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52482 -0.00141 -0.00003 -0.00115 -0.00112 2.52369 R2 2.58992 -0.00381 -0.00005 -0.00130 -0.00130 2.58862 R3 2.85088 -0.00093 -0.00007 0.00199 0.00192 2.85280 R4 2.89427 -0.00192 -0.00003 -0.00466 -0.00472 2.88955 R5 2.06098 0.00054 -0.00005 0.00393 0.00388 2.06486 R6 2.73324 -0.00020 0.00004 -0.00037 -0.00034 2.73290 R7 2.64928 -0.00424 0.00002 -0.00881 -0.00879 2.64048 R8 2.89565 0.00277 0.00000 0.00886 0.00879 2.90444 R9 2.07613 -0.00069 -0.00004 0.00056 0.00051 2.07665 R10 2.67458 -0.00012 0.00000 0.00026 0.00026 2.67483 R11 2.84921 0.00271 0.00003 0.00351 0.00354 2.85275 R12 2.07793 -0.00049 -0.00005 0.00138 0.00133 2.07927 R13 2.70166 0.00012 0.00003 -0.00148 -0.00145 2.70021 R14 2.05273 -0.00017 -0.00002 0.00097 0.00095 2.05368 R15 2.72223 -0.00479 -0.00008 -0.00219 -0.00226 2.71997 R16 1.83203 0.00128 0.00004 -0.00015 -0.00011 1.83192 R17 1.83178 0.00076 0.00005 -0.00128 -0.00123 1.83055 R18 2.54582 -0.00424 0.00007 -0.01455 -0.01448 2.53134 R19 2.28974 0.00867 0.00000 0.00814 0.00814 2.29788 R20 2.73326 0.00252 0.00005 0.00321 0.00327 2.73653 R21 2.06042 0.00014 -0.00001 0.00048 0.00047 2.06089 R22 2.05946 -0.00018 0.00000 -0.00060 -0.00060 2.05886 R23 2.06583 -0.00007 0.00000 -0.00080 -0.00079 2.06504 R24 2.91348 0.00049 -0.00005 0.00850 0.00848 2.92196 R25 2.07686 -0.00056 -0.00005 0.00146 0.00141 2.07827 R26 2.68486 -0.00083 0.00001 -0.00331 -0.00359 2.68127 R27 2.89401 -0.00041 -0.00003 0.00025 0.00004 2.89405 R28 2.90605 -0.00192 -0.00009 0.00069 0.00066 2.90672 R29 2.06851 -0.00057 0.00003 -0.00667 -0.00655 2.06196 R30 2.67518 0.00307 0.00004 0.00182 0.00152 2.67670 R31 2.65181 -0.00096 0.00003 -0.00458 -0.00464 2.64716 R32 2.94502 0.00110 -0.00007 0.01048 0.01052 2.95554 R33 2.07917 -0.00066 -0.00005 0.00131 0.00126 2.08042 R34 2.67014 0.00140 0.00002 0.00146 0.00148 2.67162 R35 2.91911 -0.00259 -0.00008 -0.00364 -0.00369 2.91541 R36 2.07656 -0.00040 -0.00006 0.00275 0.00269 2.07925 R37 2.68810 -0.00144 0.00003 -0.00482 -0.00478 2.68332 R38 2.06949 -0.00106 -0.00005 -0.00057 -0.00061 2.06888 R39 5.93138 -0.00227 0.00014 -0.06589 -0.06578 5.86561 R40 2.71814 0.00063 -0.00004 0.00434 0.00436 2.72250 R41 6.16043 -0.00138 0.00020 -0.06471 -0.06457 6.09586 R42 1.85038 0.00101 0.00004 -0.00020 -0.00016 1.85022 R43 1.83270 0.00026 0.00004 -0.00182 -0.00178 1.83092 R44 2.52809 -0.00160 -0.00002 -0.00227 -0.00229 2.52580 R45 2.29177 0.00258 0.00001 0.00160 0.00163 2.29340 R46 2.72452 0.00103 0.00000 0.00306 0.00307 2.72758 R47 6.14568 -0.00199 0.00044 -0.08684 -0.08620 6.05948 R48 2.90609 -0.00285 -0.00009 -0.00382 -0.00378 2.90231 R49 2.08627 -0.00085 -0.00004 -0.00011 -0.00015 2.08613 R50 2.68860 -0.00312 -0.00001 -0.00637 -0.00634 2.68226 R51 2.89280 -0.00135 -0.00004 -0.00220 -0.00195 2.89085 R52 2.90685 -0.00020 -0.00006 0.00216 0.00210 2.90895 R53 2.06547 -0.00026 -0.00009 0.00453 0.00444 2.06991 R54 2.72788 0.00030 0.00003 -0.00090 -0.00082 2.72706 R55 2.63868 -0.00265 0.00003 -0.00826 -0.00823 2.63045 R56 2.94444 0.00103 0.00001 0.00215 0.00213 2.94657 R57 2.07859 -0.00049 -0.00006 0.00249 0.00243 2.08101 R58 2.67528 0.00077 0.00001 0.00099 0.00100 2.67628 R59 2.90033 0.00038 -0.00004 0.00392 0.00386 2.90418 R60 2.07632 -0.00060 -0.00006 0.00168 0.00162 2.07794 R61 2.69945 0.00018 0.00003 -0.00149 -0.00145 2.69800 R62 2.06381 -0.00128 -0.00006 -0.00019 -0.00024 2.06356 R63 2.71440 0.00151 -0.00004 0.00682 0.00678 2.72118 R64 1.83613 0.00114 0.00005 -0.00054 -0.00049 1.83564 R65 1.83314 0.00062 0.00004 -0.00135 -0.00130 1.83184 R66 2.55679 0.00078 0.00000 0.00044 0.00054 2.55733 R67 2.27971 0.00117 -0.00001 0.00117 0.00116 2.28087 R68 2.72424 0.00138 0.00001 0.00454 0.00476 2.72900 R69 6.19518 -0.00254 0.00011 -0.04481 -0.04483 6.15035 R70 2.06428 -0.00017 0.00000 -0.00049 -0.00049 2.06379 R71 2.06774 -0.00006 0.00000 -0.00204 -0.00185 2.06588 R72 2.06116 -0.00033 0.00000 -0.00109 -0.00109 2.06008 R73 6.35913 0.00174 -0.00014 0.04153 0.04124 6.40037 R74 2.88552 -0.00111 -0.00004 -0.00215 -0.00220 2.88332 R75 2.08247 -0.00083 -0.00004 -0.00009 -0.00013 2.08234 R76 2.69584 -0.00006 -0.00002 0.00167 0.00163 2.69747 R77 2.89297 -0.00073 -0.00007 0.00270 0.00263 2.89560 R78 2.92122 -0.00177 -0.00004 -0.00330 -0.00332 2.91790 R79 2.06859 -0.00019 -0.00004 0.00202 0.00198 2.07057 R80 2.69037 -0.00055 0.00007 -0.00676 -0.00668 2.68369 R81 2.66106 0.00113 0.00001 0.00197 0.00198 2.66304 R82 2.90524 0.00075 -0.00005 0.00565 0.00562 2.91086 R83 2.06987 -0.00053 -0.00005 0.00116 0.00111 2.07098 R84 2.66647 -0.00012 0.00002 -0.00110 -0.00108 2.66539 R85 2.91384 -0.00010 -0.00016 0.01212 0.01195 2.92580 R86 2.07219 -0.00092 -0.00004 -0.00041 -0.00045 2.07174 R87 2.70294 0.00066 0.00004 -0.00048 -0.00045 2.70250 R88 2.07375 -0.00074 -0.00006 0.00106 0.00100 2.07474 R89 1.83265 0.00035 0.00004 -0.00168 -0.00163 1.83102 R90 1.83558 0.00107 0.00004 -0.00062 -0.00058 1.83501 R91 1.84358 0.00053 0.00003 -0.00044 -0.00041 1.84317 R92 2.52590 -0.00070 -0.00002 -0.00063 -0.00065 2.52525 R93 2.29480 0.00057 0.00000 0.00040 0.00040 2.29520 R94 2.72122 0.00078 0.00000 0.00259 0.00259 2.72381 R95 2.06519 -0.00014 0.00000 -0.00050 -0.00050 2.06470 R96 2.05898 -0.00011 0.00000 -0.00042 -0.00042 2.05856 R97 2.06556 -0.00014 0.00000 -0.00051 -0.00051 2.06505 R98 2.06458 -0.00015 0.00000 -0.00043 -0.00043 2.06415 R99 2.05857 -0.00012 0.00000 -0.00044 -0.00044 2.05813 R100 2.06527 -0.00014 0.00000 -0.00056 -0.00056 2.06471 A1 2.19469 -0.00082 0.00000 -0.00354 -0.00361 2.19108 A2 2.22216 0.00559 0.00008 0.01179 0.01184 2.23400 A3 1.86625 -0.00476 -0.00007 -0.00805 -0.00815 1.85810 A4 1.92621 -0.00171 0.00004 -0.01616 -0.01615 1.91006 A5 1.94307 -0.00055 -0.00002 -0.00696 -0.00714 1.93593 A6 1.93851 0.00593 0.00008 0.01789 0.01800 1.95652 A7 1.89811 0.00068 0.00000 0.00305 0.00295 1.90106 A8 1.97495 -0.00149 -0.00016 0.00915 0.00903 1.98397 A9 1.77831 -0.00301 0.00005 -0.00641 -0.00622 1.77209 A10 1.92715 -0.00156 0.00005 -0.01351 -0.01358 1.91357 A11 1.86944 -0.00004 -0.00001 0.00084 0.00092 1.87037 A12 1.93791 0.00018 -0.00003 -0.00205 -0.00205 1.93586 A13 1.88202 0.00133 -0.00005 0.01141 0.01142 1.89345 A14 1.87653 0.00043 0.00002 0.00394 0.00392 1.88045 A15 1.97043 -0.00037 0.00001 -0.00080 -0.00087 1.96956 A16 1.92593 0.00007 0.00007 -0.00305 -0.00314 1.92279 A17 1.86702 -0.00011 0.00000 0.00160 0.00164 1.86865 A18 1.84717 0.00036 -0.00002 0.00337 0.00339 1.85056 A19 1.90553 -0.00055 -0.00002 -0.00172 -0.00170 1.90382 A20 1.97457 0.00023 -0.00002 0.00128 0.00130 1.97586 A21 1.94011 0.00001 0.00001 -0.00135 -0.00138 1.93873 A22 2.10710 -0.00070 -0.00003 -0.00358 -0.00372 2.10339 A23 2.08953 -0.00037 0.00003 -0.00382 -0.00379 2.08574 A24 2.08577 0.00105 0.00000 0.00683 0.00684 2.09261 A25 2.04072 0.00296 0.00009 0.00288 0.00283 2.04355 A26 2.20983 -0.00429 -0.00041 0.01459 0.01417 2.22401 A27 1.86095 0.00087 0.00005 0.00111 0.00116 1.86211 A28 1.88684 0.00117 0.00006 0.00200 0.00206 1.88890 A29 2.07224 -0.00246 -0.00017 0.00082 -0.00068 2.07156 A30 2.14234 -0.00449 -0.00002 -0.01879 -0.02009 2.12225 A31 2.06466 0.00668 0.00017 0.01007 0.00884 2.07350 A32 2.11464 0.00057 0.00001 0.00196 0.00197 2.11661 A33 1.94104 -0.00066 0.00002 -0.00573 -0.00571 1.93533 A34 1.82143 0.00140 0.00009 0.00091 0.00100 1.82243 A35 1.93001 0.00055 0.00002 0.00162 0.00163 1.93164 A36 1.92546 -0.00058 -0.00004 -0.00056 -0.00060 1.92486 A37 1.91265 -0.00008 -0.00003 0.00229 0.00226 1.91491 A38 1.93196 -0.00059 -0.00005 0.00134 0.00129 1.93325 A39 1.87647 0.00090 0.00008 -0.00192 -0.00180 1.87466 A40 1.97190 -0.00116 -0.00020 0.01964 0.01937 1.99127 A41 1.95955 -0.00052 0.00010 -0.01451 -0.01410 1.94544 A42 1.90934 0.00011 0.00008 -0.00797 -0.00792 1.90142 A43 1.88914 0.00024 -0.00002 0.00713 0.00709 1.89622 A44 1.85589 0.00048 -0.00003 -0.00268 -0.00288 1.85301 A45 1.87906 -0.00163 -0.00006 -0.00258 -0.00263 1.87642 A46 1.98607 0.00024 -0.00002 0.00570 0.00550 1.99157 A47 2.05699 -0.00045 -0.00002 -0.00581 -0.00559 2.05140 A48 1.92222 0.00037 0.00009 -0.00797 -0.00782 1.91439 A49 1.77729 0.00051 -0.00004 -0.00026 -0.00033 1.77696 A50 1.82970 0.00107 0.00006 0.00960 0.00955 1.83925 A51 1.91352 -0.00058 -0.00011 0.01606 0.01569 1.92921 A52 1.88116 -0.00148 -0.00007 -0.01161 -0.01169 1.86947 A53 1.98550 0.00008 0.00007 -0.01123 -0.01114 1.97437 A54 1.88708 0.00060 -0.00005 0.00619 0.00629 1.89337 A55 1.86586 0.00105 0.00012 -0.00089 -0.00064 1.86522 A56 1.92872 0.00038 0.00003 0.00280 0.00267 1.93138 A57 2.01007 0.00075 -0.00002 0.00739 0.00702 2.01709 A58 1.82479 -0.00006 0.00018 -0.01746 -0.01721 1.80758 A59 1.99366 -0.00089 -0.00011 0.00292 0.00293 1.99659 A60 1.83222 -0.00121 0.00001 -0.00729 -0.00717 1.82505 A61 1.88255 -0.00032 -0.00011 -0.00552 -0.00552 1.87703 A62 1.91135 0.00182 0.00007 0.02024 0.02028 1.93163 A63 1.87068 -0.00136 -0.00019 0.02511 0.02492 1.89560 A64 2.09897 -0.00117 -0.00028 0.00204 0.00128 2.10025 A65 1.84536 0.00034 0.00028 -0.03761 -0.03735 1.80801 A66 1.86732 0.00161 0.00011 0.00604 0.00582 1.87314 A67 1.89966 0.00101 0.00009 0.00168 0.00195 1.90161 A68 1.87564 -0.00024 0.00001 0.00254 0.00261 1.87825 A69 1.73494 -0.00058 0.00007 -0.01234 -0.01238 1.72256 A70 2.07308 0.00089 0.00002 0.00881 0.00844 2.08152 A71 2.14130 -0.00048 0.00008 -0.00943 -0.00932 2.13198 A72 1.52447 -0.00076 0.00003 -0.01110 -0.01112 1.51335 A73 2.05573 0.00122 0.00002 0.00503 0.00487 2.06059 A74 1.85592 0.00147 0.00004 0.00431 0.00436 1.86027 A75 1.89319 0.00024 0.00002 0.00018 0.00020 1.89339 A76 1.92225 -0.00066 -0.00010 0.00471 0.00483 1.92707 A77 2.18980 -0.00156 0.00005 -0.00971 -0.01011 2.17969 A78 2.17114 0.00223 0.00006 0.00500 0.00528 2.17642 A79 2.03715 -0.00095 -0.00005 -0.00068 -0.00072 2.03643 A80 2.20714 0.00072 0.00002 0.00544 0.00532 2.21246 A81 1.88694 -0.00045 0.00000 0.00143 0.00133 1.88827 A82 1.92735 -0.00194 -0.00006 -0.01578 -0.01610 1.91125 A83 1.99440 0.00201 0.00002 0.00755 0.00786 2.00226 A84 1.89905 0.00240 0.00006 0.01799 0.01819 1.91724 A85 1.83282 -0.00014 -0.00002 0.00890 0.00874 1.84156 A86 1.91877 -0.00165 0.00000 -0.01732 -0.01748 1.90129 A87 1.90494 -0.00031 -0.00007 0.00247 0.00242 1.90736 A88 1.97037 -0.00112 -0.00003 -0.00869 -0.00891 1.96146 A89 1.93857 0.00089 0.00014 -0.00436 -0.00414 1.93443 A90 1.90380 0.00042 0.00008 -0.00392 -0.00377 1.90003 A91 1.92694 -0.00104 -0.00010 0.00047 0.00034 1.92728 A92 1.81783 0.00119 -0.00003 0.01434 0.01435 1.83217 A93 1.95966 -0.00048 -0.00004 -0.00368 -0.00387 1.95580 A94 1.85340 -0.00046 -0.00003 -0.00140 -0.00133 1.85207 A95 1.93752 -0.00022 0.00002 -0.00307 -0.00307 1.93445 A96 1.90451 -0.00004 -0.00005 0.00533 0.00528 1.90979 A97 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0.17793 D181 2.19982 0.00099 -0.00002 0.02208 0.02200 2.22182 D182 -1.96493 0.00055 0.00003 0.01916 0.01912 -1.94581 D183 2.20160 0.00078 -0.00015 0.02588 0.02564 2.22724 D184 -2.03346 0.00010 -0.00011 0.02155 0.02140 -2.01206 D185 0.08498 -0.00034 -0.00006 0.01863 0.01853 0.10350 D186 -1.97056 0.00137 -0.00011 0.02979 0.02963 -1.94093 D187 0.07757 0.00069 -0.00007 0.02546 0.02538 0.10295 D188 2.19600 0.00025 -0.00002 0.02254 0.02251 2.21852 D189 0.97066 -0.00120 0.00015 -0.03897 -0.03874 0.93192 D190 3.10697 -0.00109 0.00016 -0.04276 -0.04266 3.06431 D191 -1.09748 -0.00040 0.00016 -0.03443 -0.03429 -1.13177 D192 -1.21008 0.00213 0.00023 0.01823 0.01838 -1.19169 D193 0.81625 0.00043 0.00013 0.00084 0.00099 0.81725 D194 2.91952 0.00062 0.00008 0.01305 0.01316 2.93268 D195 3.03918 0.00186 0.00013 0.02589 0.02596 3.06514 D196 -1.21768 0.00017 0.00003 0.00851 0.00857 -1.20910 D197 0.88559 0.00035 -0.00002 0.02071 0.02074 0.90633 D198 0.97145 0.00102 0.00016 0.01481 0.01484 0.98628 D199 2.99778 -0.00068 0.00006 -0.00257 -0.00255 2.99522 D200 -1.18214 -0.00049 0.00001 0.00963 0.00962 -1.17253 D201 -1.14390 -0.00058 -0.00002 -0.00544 -0.00555 -1.14945 D202 2.97407 0.00060 0.00005 0.00227 0.00242 2.97649 D203 0.93577 -0.00025 0.00008 -0.01060 -0.01055 0.92523 D204 2.43844 0.00332 -0.00023 0.13110 0.13112 2.56956 D205 -1.75747 0.00398 -0.00022 0.13174 0.13132 -1.62615 D206 0.32226 0.00428 -0.00038 0.14984 0.14942 0.47168 D207 -3.11682 0.00006 0.00007 0.00705 0.00702 -3.10980 D208 -1.41864 0.00215 -0.00006 0.05064 0.05044 -1.36820 D209 0.08730 0.00003 0.00009 0.00519 0.00526 0.09256 D210 1.78548 0.00212 -0.00004 0.04878 0.04868 1.83416 D211 -1.15255 0.00223 -0.00017 0.05216 0.05189 -1.10066 D212 0.96624 0.00220 -0.00012 0.04669 0.04644 1.01268 D213 3.05133 0.00204 -0.00015 0.04795 0.04775 3.09908 D214 -2.72999 -0.00053 -0.00004 0.00499 0.00494 -2.72505 D215 -0.61120 -0.00056 0.00000 -0.00048 -0.00051 -0.61171 D216 1.47389 -0.00072 -0.00003 0.00077 0.00079 1.47469 D217 0.12378 -0.00005 0.00011 -0.03220 -0.03268 0.09109 D218 0.41123 0.00047 0.00004 -0.01354 -0.01404 0.39718 D219 -1.14624 -0.00052 0.00016 -0.03832 -0.03859 -1.18483 D220 -1.72740 0.00046 -0.00001 -0.00218 -0.00275 -1.73016 D221 2.14819 -0.00031 0.00012 -0.03003 -0.02989 2.11830 D222 2.43564 0.00021 0.00006 -0.01137 -0.01125 2.42439 D223 0.87817 -0.00077 0.00017 -0.03615 -0.03580 0.84238 D224 0.29701 0.00021 0.00000 -0.00001 0.00004 0.29705 D225 0.60338 -0.00010 0.00004 -0.01300 -0.01296 0.59042 D226 2.73492 -0.00036 0.00010 -0.02118 -0.02111 2.71382 D227 -1.42482 0.00029 0.00002 -0.00727 -0.00726 -1.43208 D228 -1.94191 -0.00034 0.00012 -0.02416 -0.02377 -1.96567 D229 -1.37350 -0.00010 0.00007 -0.01143 -0.01131 -1.38481 D230 -2.83791 -0.00103 0.00018 -0.03382 -0.03389 -2.87180 D231 -0.40210 -0.00040 0.00000 0.00134 0.00140 -0.40070 D232 -3.13035 0.00115 -0.00017 0.01829 0.01807 -3.11228 D233 1.08212 -0.00068 -0.00009 0.00226 0.00216 1.08428 D234 -1.01772 0.00001 -0.00001 -0.00220 -0.00218 -1.01990 D235 1.05750 0.00112 -0.00016 0.01641 0.01623 1.07373 D236 -1.01322 -0.00071 -0.00008 0.00038 0.00032 -1.01290 D237 -3.11306 -0.00002 0.00001 -0.00408 -0.00402 -3.11708 D238 -1.05818 0.00107 -0.00017 0.01910 0.01889 -1.03928 D239 -3.12890 -0.00076 -0.00008 0.00307 0.00298 -3.12592 D240 1.05445 -0.00007 0.00000 -0.00139 -0.00135 1.05309 D241 1.02696 0.00048 -0.00008 0.01447 0.01432 1.04127 D242 -1.05618 0.00016 -0.00006 0.01082 0.01073 -1.04544 D243 -3.09228 0.00014 -0.00008 0.01089 0.01077 -3.08151 D244 3.13108 -0.00052 0.00010 -0.03415 -0.03406 3.09702 D245 -0.04380 -0.00071 0.00010 -0.04617 -0.04608 -0.08987 D246 -1.07200 -0.00039 0.00011 -0.03172 -0.03161 -1.10361 D247 2.03631 -0.00058 0.00011 -0.04374 -0.04363 1.99268 D248 0.98612 -0.00045 0.00013 -0.03187 -0.03172 0.95440 D249 -2.18876 -0.00065 0.00014 -0.04389 -0.04374 -2.23249 D250 2.92914 0.00091 -0.00020 0.03246 0.03224 2.96138 D251 0.86217 0.00109 -0.00021 0.03559 0.03538 0.89754 D252 -1.14751 0.00075 -0.00019 0.02761 0.02741 -1.12010 D253 0.91565 0.00057 -0.00013 0.01794 0.01782 0.93347 D254 -1.15133 0.00076 -0.00014 0.02107 0.02096 -1.13037 D255 3.12218 0.00042 -0.00012 0.01309 0.01299 3.13517 D256 -1.22450 -0.00059 -0.00022 0.01866 0.01844 -1.20606 D257 2.99171 -0.00040 -0.00023 0.02179 0.02157 3.01329 D258 0.98204 -0.00074 -0.00021 0.01381 0.01361 0.99565 D259 -0.98240 -0.00034 0.00016 -0.02346 -0.02329 -1.00570 D260 -3.06554 -0.00053 0.00020 -0.03023 -0.03000 -3.09554 D261 1.10917 -0.00161 0.00015 -0.03044 -0.03031 1.07886 D262 -2.84006 -0.00015 0.00014 -0.02127 -0.02119 -2.86126 D263 -0.73088 -0.00155 0.00009 -0.03055 -0.03043 -0.76131 D264 1.28729 0.00012 0.00011 -0.01746 -0.01732 1.26997 D265 -0.91336 0.00057 -0.00003 0.00349 0.00351 -0.90985 D266 1.17905 -0.00023 -0.00006 -0.00441 -0.00445 1.17460 D267 -3.05988 -0.00041 0.00000 -0.01379 -0.01376 -3.07365 D268 1.14646 0.00038 -0.00002 0.00036 0.00036 1.14682 D269 -3.04432 -0.00042 -0.00005 -0.00755 -0.00760 -3.05192 D270 -1.00007 -0.00061 0.00001 -0.01692 -0.01691 -1.01697 D271 -3.09067 0.00103 -0.00005 0.01182 0.01180 -3.07887 D272 -0.99825 0.00023 -0.00008 0.00392 0.00384 -0.99441 D273 1.04599 0.00004 -0.00002 -0.00545 -0.00547 1.04053 D274 -1.01483 0.00076 -0.00025 0.05227 0.05202 -0.96281 D275 1.15400 0.00138 -0.00022 0.04615 0.04591 1.19992 D276 -3.05145 0.00126 -0.00024 0.05106 0.05085 -3.00060 D277 -1.11476 0.00098 0.00003 0.00873 0.00879 -1.10598 D278 0.97163 -0.00075 0.00013 -0.01089 -0.01074 0.96089 D279 3.08172 -0.00031 0.00011 -0.00694 -0.00689 3.07484 D280 3.07866 0.00126 0.00005 0.01433 0.01441 3.09307 D281 -1.11813 -0.00047 0.00015 -0.00529 -0.00511 -1.12325 D282 0.99196 -0.00003 0.00013 -0.00134 -0.00126 0.99070 D283 1.05331 0.00185 0.00010 0.01921 0.01935 1.07266 D284 3.13970 0.00011 0.00020 -0.00041 -0.00018 3.13952 D285 -1.03339 0.00056 0.00017 0.00354 0.00368 -1.02971 D286 0.89877 0.00091 -0.00021 0.05607 0.05588 0.95465 D287 -1.24137 0.00135 -0.00022 0.04883 0.04857 -1.19280 D288 2.97755 0.00158 -0.00016 0.05153 0.05139 3.02894 D289 -3.13830 -0.00018 0.00001 -0.00759 -0.00759 3.13730 D290 0.03637 0.00008 0.00001 0.00441 0.00443 0.04081 D291 1.04263 -0.00013 -0.00002 0.00041 0.00040 1.04303 D292 3.12677 0.00001 0.00000 0.00067 0.00067 3.12744 D293 -1.07029 0.00017 0.00001 0.00115 0.00116 -1.06914 Item Value Threshold Converged? Maximum Force 0.008671 0.000450 NO RMS Force 0.001363 0.000300 NO Maximum Displacement 1.016330 0.001800 NO RMS Displacement 0.181808 0.001200 NO Predicted change in Energy=-8.193519D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 10:41:17 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 -2.959776 -0.396781 2.311679 2 6 0 -3.818850 -0.926931 0.131553 3 6 0 -5.083847 -1.390185 0.854937 4 6 0 -4.698610 -2.144872 2.137241 5 6 0 -3.658986 -1.366525 2.906836 6 1 0 -5.604556 -2.087120 0.183551 7 1 0 -5.609783 -2.229540 2.748186 8 1 0 -3.513952 -1.557650 3.966780 9 1 0 -3.223493 -1.797667 -0.153595 10 8 0 -3.021284 -0.071702 0.982395 11 8 0 -4.106578 -0.070550 -0.934387 12 8 0 -5.885385 -0.285165 1.229097 13 1 0 -6.115782 0.181322 0.411134 14 8 0 -4.241118 -3.431218 1.715655 15 1 0 -4.050412 -3.958766 2.505385 16 6 0 -1.960993 0.546799 2.937048 17 8 0 -2.415276 1.559776 3.686606 18 8 0 -0.786670 0.531968 2.621827 19 6 0 -3.814406 1.660247 4.046273 20 1 0 -4.120023 0.811976 4.659781 21 1 0 -3.881513 2.584478 4.619253 22 1 0 -4.439919 1.712630 3.151765 23 6 0 -2.800381 0.797002 -2.784850 24 6 0 -1.112966 -0.712930 -1.859097 25 6 0 -1.748003 -1.875616 -2.640667 26 6 0 -3.284580 -1.643508 -2.817213 27 6 0 -3.812470 -0.278952 -2.327867 28 1 0 -2.809034 0.810989 -3.884501 29 1 0 -1.599301 -2.787653 -2.042268 30 1 0 -3.417741 -1.616355 -3.909079 31 1 0 -4.771884 -0.097891 -2.823181 32 1 0 -1.415710 -0.814592 -0.815736 33 8 0 -1.473023 0.570740 -2.337514 34 8 0 0.283555 -0.691154 -1.751641 35 8 0 -1.205654 -2.035271 -3.936463 36 1 0 -0.339184 -2.477163 -3.824285 37 8 0 -4.100322 -2.650915 -2.237596 38 1 0 -4.015743 -3.457411 -2.767820 39 6 0 -3.191360 2.186957 -2.274409 40 8 0 -4.257760 2.644276 -2.937838 41 8 0 -2.616614 2.789118 -1.391270 42 6 0 2.006780 0.747706 -2.626495 43 6 0 2.735301 -0.582561 -0.710879 44 6 0 3.130988 -1.627387 -1.769825 45 6 0 2.122211 -1.667838 -2.958111 46 6 0 1.137417 -0.489720 -2.894408 47 1 0 2.860920 0.726685 -3.325542 48 1 0 3.129129 -2.600644 -1.254591 49 1 0 2.721618 -1.556806 -3.873264 50 1 0 0.559766 -0.372685 -3.813682 51 1 0 1.835127 -0.921574 -0.186902 52 8 0 2.478399 0.714855 -1.288152 53 8 0 3.773994 -0.375131 0.192271 54 8 0 4.398242 -1.326194 -2.325749 55 1 0 5.014943 -1.230112 -1.581421 56 8 0 1.358959 -2.873344 -3.008963 57 1 0 1.958060 -3.611115 -3.199866 58 6 0 1.308324 2.086024 -2.874000 59 8 0 1.771968 3.036798 -2.029943 60 8 0 0.501233 2.284185 -3.749299 61 6 0 1.155751 4.338065 -2.141663 62 1 0 1.344323 4.768230 -3.127617 63 1 0 0.078060 4.254171 -1.978347 64 1 0 1.623354 4.942263 -1.364033 65 6 0 4.552694 -0.862291 2.407576 66 6 0 5.640877 1.247338 2.567968 67 6 0 4.515693 1.975526 1.801220 68 6 0 3.191498 1.205586 1.963710 69 6 0 3.409739 -0.278960 1.582103 70 1 0 4.269940 -0.820761 3.471797 71 1 0 4.784581 1.989056 0.738892 72 1 0 2.866565 1.265007 3.009082 73 1 0 2.484144 -0.840962 1.763280 74 1 0 6.615727 1.677485 2.312642 75 8 0 5.756166 -0.121332 2.207036 76 8 0 5.345049 1.401217 3.937167 77 1 0 6.137409 1.189190 4.452956 78 8 0 4.439602 3.325447 2.202889 79 1 0 4.330434 3.322925 3.167774 80 8 0 2.126093 1.780948 1.202752 81 1 0 2.427910 1.837912 0.277009 82 6 0 4.838524 -2.328024 2.064312 83 8 0 5.878861 -2.787925 2.765670 84 8 0 4.179207 -2.999585 1.296532 85 6 0 6.243049 -4.162989 2.533005 86 1 0 6.503820 -4.313802 1.482763 87 1 0 7.105494 -4.340019 3.174499 88 1 0 5.416391 -4.825660 2.800721 89 6 0 -4.752649 3.944093 -2.551977 90 1 0 -3.977575 4.699658 -2.698606 91 1 0 -5.602165 4.129831 -3.207717 92 1 0 -5.064329 3.934675 -1.504818 93 19 0 -0.098965 1.761770 0.308108 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0695304 0.0373137 0.0348952 Leave Link 202 at Thu Oct 23 10:41:17 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 9279.1848084402 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 10:41:17 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= 825 825 826 826 826 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 10:41:20 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 10:41:20 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_input0817-190058/Gau-87268.chk" B after Tr= 0.003469 -0.001008 -0.018135 Rot= 0.999994 0.002653 0.001157 0.002044 Ang= 0.41 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-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= -3495.83864699620 Leave Link 401 at Thu Oct 23 10:41:40 2014, MaxMem= 1048576000 cpu: 155.6 (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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.95531452836 DIIS: error= 3.93D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.95531452836 IErMin= 1 ErrMin= 3.93D-03 ErrMax= 3.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-02 BMatP= 6.31D-02 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.93D-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=4.97D-04 MaxDP=3.88D-02 OVMax= 5.92D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.97D-04 CP: 9.98D-01 E= -3496.06869850908 Delta-E= -0.113383980717 Rises=F Damp=F DIIS: error= 6.89D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.06869850908 IErMin= 2 ErrMin= 6.89D-04 ErrMax= 6.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-03 BMatP= 6.31D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.89D-03 Coeff-Com: -0.347D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.344D-01 0.103D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.24D-04 MaxDP=8.90D-03 DE=-1.13D-01 OVMax= 1.94D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.23D-04 CP: 9.98D-01 1.03D+00 E= -3496.06736395596 Delta-E= 0.001334553121 Rises=F Damp=F DIIS: error= 1.41D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.06869850908 IErMin= 2 ErrMin= 6.89D-04 ErrMax= 1.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-03 BMatP= 1.88D-03 IDIUse=3 WtCom= 2.10D-01 WtEn= 7.90D-01 Coeff-Com: -0.452D-01 0.659D+00 0.386D+00 Coeff-En: 0.000D+00 0.630D+00 0.370D+00 Coeff: -0.951D-02 0.636D+00 0.374D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=7.55D-05 MaxDP=7.14D-03 DE= 1.33D-03 OVMax= 1.59D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.90D-05 CP: 9.98D-01 1.06D+00 4.43D-01 E= -3496.07077698651 Delta-E= -0.003413030554 Rises=F Damp=F DIIS: error= 3.36D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07077698651 IErMin= 4 ErrMin= 3.36D-04 ErrMax= 3.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-04 BMatP= 1.88D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.36D-03 Coeff-Com: -0.198D-01 0.226D+00 0.200D+00 0.594D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.197D-01 0.225D+00 0.200D+00 0.595D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.68D-05 MaxDP=2.47D-03 DE=-3.41D-03 OVMax= 4.25D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.27D-05 CP: 9.98D-01 1.07D+00 4.80D-01 6.70D-01 E= -3496.07087743713 Delta-E= -0.000100450621 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07087743713 IErMin= 5 ErrMin= 1.60D-04 ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-05 BMatP= 1.64D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 Coeff-Com: -0.717D-02 0.678D-01 0.829D-01 0.395D+00 0.461D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.207D+00 0.793D+00 Coeff: -0.716D-02 0.677D-01 0.828D-01 0.395D+00 0.462D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=6.67D-06 MaxDP=1.13D-03 DE=-1.00D-04 OVMax= 1.47D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.76D-06 CP: 9.98D-01 1.07D+00 4.83D-01 7.62D-01 6.22D-01 E= -3496.07091073334 Delta-E= -0.000033296208 Rises=F Damp=F DIIS: error= 2.75D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07091073334 IErMin= 6 ErrMin= 2.75D-05 ErrMax= 2.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-06 BMatP= 4.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-02 0.413D-02 0.149D-01 0.117D+00 0.213D+00 0.652D+00 Coeff: -0.103D-02 0.413D-02 0.149D-01 0.117D+00 0.213D+00 0.652D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=1.72D-04 DE=-3.33D-05 OVMax= 2.87D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.36D-06 CP: 9.98D-01 1.07D+00 4.86D-01 7.80D-01 6.52D-01 CP: 7.24D-01 E= -3496.07091175668 Delta-E= -0.000001023336 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07091175668 IErMin= 7 ErrMin= 1.13D-05 ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-07 BMatP= 1.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-03-0.587D-02-0.730D-03 0.254D-01 0.759D-01 0.395D+00 Coeff-Com: 0.510D+00 Coeff: 0.223D-03-0.587D-02-0.730D-03 0.254D-01 0.759D-01 0.395D+00 Coeff: 0.510D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=8.08D-07 MaxDP=8.07D-05 DE=-1.02D-06 OVMax= 2.37D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.80D-07 CP: 9.98D-01 1.07D+00 4.87D-01 7.80D-01 6.64D-01 CP: 7.95D-01 5.82D-01 E= -3496.07091207015 Delta-E= -0.000000313479 Rises=F Damp=F DIIS: error= 4.55D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07091207015 IErMin= 8 ErrMin= 4.55D-06 ErrMax= 4.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-08 BMatP= 4.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-03-0.421D-02-0.217D-02 0.241D-02 0.229D-01 0.170D+00 Coeff-Com: 0.311D+00 0.500D+00 Coeff: 0.255D-03-0.421D-02-0.217D-02 0.241D-02 0.229D-01 0.170D+00 Coeff: 0.311D+00 0.500D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.72D-07 MaxDP=2.97D-05 DE=-3.13D-07 OVMax= 8.79D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.83D-07 CP: 9.98D-01 1.07D+00 4.86D-01 7.82D-01 6.66D-01 CP: 8.03D-01 6.42D-01 6.40D-01 E= -3496.07091210746 Delta-E= -0.000000037307 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07091210746 IErMin= 9 ErrMin= 1.04D-06 ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-09 BMatP= 4.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-03-0.141D-02-0.105D-02-0.249D-02 0.119D-02 0.322D-01 Coeff-Com: 0.931D-01 0.270D+00 0.609D+00 Coeff: 0.104D-03-0.141D-02-0.105D-02-0.249D-02 0.119D-02 0.322D-01 Coeff: 0.931D-01 0.270D+00 0.609D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=9.10D-08 MaxDP=8.10D-06 DE=-3.73D-08 OVMax= 2.29D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.46D-08 CP: 9.98D-01 1.07D+00 4.86D-01 7.82D-01 6.67D-01 CP: 8.07D-01 6.52D-01 7.22D-01 7.59D-01 E= -3496.07091211128 Delta-E= -0.000000003814 Rises=F Damp=F DIIS: error= 3.68D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07091211128 IErMin=10 ErrMin= 3.68D-07 ErrMax= 3.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-10 BMatP= 4.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.225D-04-0.202D-03-0.266D-03-0.156D-02-0.212D-02-0.424D-02 Coeff-Com: 0.111D-01 0.783D-01 0.330D+00 0.589D+00 Coeff: 0.225D-04-0.202D-03-0.266D-03-0.156D-02-0.212D-02-0.424D-02 Coeff: 0.111D-01 0.783D-01 0.330D+00 0.589D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=2.15D-06 DE=-3.81D-09 OVMax= 5.43D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.14D-08 CP: 9.98D-01 1.07D+00 4.87D-01 7.82D-01 6.67D-01 CP: 8.07D-01 6.57D-01 7.34D-01 8.29D-01 7.34D-01 E= -3496.07091211142 Delta-E= -0.000000000140 Rises=F Damp=F DIIS: error= 2.23D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.07091211142 IErMin=11 ErrMin= 2.23D-07 ErrMax= 2.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.76D-11 BMatP= 5.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-06 0.663D-04-0.209D-04-0.594D-03-0.140D-02-0.661D-02 Coeff-Com: -0.509D-02 0.122D-01 0.121D+00 0.348D+00 0.533D+00 Coeff: -0.120D-06 0.663D-04-0.209D-04-0.594D-03-0.140D-02-0.661D-02 Coeff: -0.509D-02 0.122D-01 0.121D+00 0.348D+00 0.533D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=1.51D-06 DE=-1.40D-10 OVMax= 2.14D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.75D-09 CP: 9.98D-01 1.07D+00 4.87D-01 7.82D-01 6.67D-01 CP: 8.07D-01 6.58D-01 7.38D-01 8.45D-01 7.86D-01 CP: 6.70D-01 E= -3496.07091211201 Delta-E= -0.000000000595 Rises=F Damp=F DIIS: error= 8.42D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.07091211201 IErMin=12 ErrMin= 8.42D-08 ErrMax= 8.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-11 BMatP= 9.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-05 0.635D-04 0.164D-04-0.176D-03-0.610D-03-0.347D-02 Coeff-Com: -0.443D-02-0.214D-02 0.336D-01 0.142D+00 0.335D+00 0.500D+00 Coeff: -0.261D-05 0.635D-04 0.164D-04-0.176D-03-0.610D-03-0.347D-02 Coeff: -0.443D-02-0.214D-02 0.336D-01 0.142D+00 0.335D+00 0.500D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.64D-09 MaxDP=5.46D-07 DE=-5.95D-10 OVMax= 7.77D-07 SCF Done: E(RB3LYP) = -3496.07091211 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0075 KE= 3.470099502021D+03 PE=-2.673106329576D+04 EE= 1.048570807319D+04 Leave Link 502 at Thu Oct 23 10:47:33 2014, MaxMem= 1048576000 cpu: 2816.9 (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 10:47:34 2014, MaxMem= 1048576000 cpu: 5.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 10:47:34 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 10:49:04 2014, MaxMem= 1048576000 cpu: 714.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-8.19878668D-01-4.09001491D-01 7.76153259D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003418064 -0.000755537 -0.001262242 2 6 0.005800776 0.004203897 -0.003469646 3 6 0.000572245 -0.000088665 -0.000774350 4 6 -0.000216983 0.000161020 -0.000345723 5 6 -0.001585643 0.000855510 0.000676963 6 1 -0.000672010 0.000876039 0.001034818 7 1 0.000590895 -0.000291046 -0.000603510 8 1 -0.000738147 0.000305618 -0.000466750 9 1 -0.000282566 -0.000156754 -0.000336493 10 8 0.002530306 -0.003798727 0.005083944 11 8 -0.007855186 -0.005340980 -0.002757670 12 8 -0.000594939 -0.001830211 0.001206825 13 1 0.000436435 0.001520082 -0.001082573 14 8 -0.000711572 0.000533330 -0.001323318 15 1 0.000797974 -0.000742367 0.000867037 16 6 -0.006478945 0.011433652 -0.004094249 17 8 0.001288102 -0.007201548 0.003605212 18 8 0.004303346 -0.003415629 -0.000996576 19 6 -0.000466353 0.000987389 -0.000564919 20 1 0.000007991 0.000655736 0.001006841 21 1 -0.000604767 0.000018000 -0.000194856 22 1 -0.000188448 -0.000293104 0.000206571 23 6 -0.000272071 0.000998335 -0.001314769 24 6 -0.000057639 0.002570502 -0.000147378 25 6 -0.001608004 -0.000228941 0.000631233 26 6 -0.002178881 -0.001127670 0.001513795 27 6 0.003998627 0.001252770 0.000974333 28 1 -0.000321184 0.000894935 0.001010014 29 1 -0.000553580 0.001503030 0.000473926 30 1 -0.000712695 0.000663495 0.001059603 31 1 0.002534465 0.000485166 -0.001999349 32 1 -0.002486989 -0.000843102 0.003627012 33 8 -0.001856211 -0.000240191 0.000736198 34 8 -0.001543544 -0.002729469 -0.001032443 35 8 0.001678599 -0.001366483 -0.000193821 36 1 0.000488886 -0.000829630 -0.000732485 37 8 0.001563646 0.002260583 0.000521020 38 1 0.000433882 -0.001471753 -0.000141335 39 6 -0.001363754 0.001420176 0.000162376 40 8 0.001004388 -0.002293570 0.000244329 41 8 0.002710390 0.000637794 0.001130313 42 6 -0.000751184 0.002371564 -0.002079468 43 6 0.001162190 0.001497637 0.002790763 44 6 -0.000929012 0.000477218 0.000494924 45 6 -0.000596067 -0.000594620 -0.000994037 46 6 0.001256139 0.000734195 -0.002120132 47 1 -0.000712602 -0.000512193 0.001197683 48 1 0.000640620 0.000729800 -0.000903139 49 1 -0.000514197 -0.000301327 0.000838690 50 1 0.000618365 -0.000531418 0.001459896 51 1 0.002233098 0.000139803 -0.001062350 52 8 -0.000365164 -0.000571218 0.001249289 53 8 0.000848793 -0.005005327 0.002092942 54 8 -0.000741946 -0.000602096 -0.000287058 55 1 0.001013961 0.001060293 0.001068368 56 8 -0.002111954 0.002499424 0.000746687 57 1 0.000422005 -0.000920745 -0.000578271 58 6 0.001675216 0.002136677 -0.002354224 59 8 -0.005449203 -0.003409825 0.004125178 60 8 0.001043426 -0.000766524 -0.000663991 61 6 0.000906204 0.001596855 -0.001324854 62 1 -0.000439637 -0.000378438 -0.000069950 63 1 -0.000903997 0.000922451 -0.001047728 64 1 -0.000005065 0.000195013 -0.000419556 65 6 0.001238689 -0.000203531 0.001649186 66 6 0.000640089 -0.002789431 -0.001501227 67 6 0.001531578 0.000230861 -0.000310036 68 6 0.001475378 -0.001055391 0.000637712 69 6 -0.001031139 0.003884678 -0.001377636 70 1 0.000024441 -0.000402025 -0.000981407 71 1 -0.000056684 -0.000622225 0.001036923 72 1 -0.000060649 -0.001244850 -0.001174109 73 1 0.001498252 -0.000739048 -0.000207479 74 1 -0.001055251 0.000465875 0.000505766 75 8 -0.000635947 0.001123526 -0.001086666 76 8 -0.001674268 0.002841729 0.000895659 77 1 0.000981342 -0.000908134 0.000892186 78 8 -0.002262728 -0.000025434 -0.001524248 79 1 0.001286972 0.000124896 0.001748137 80 8 0.015161156 0.000143996 0.006689126 81 1 0.006534835 -0.000665698 -0.003251000 82 6 -0.000467940 -0.002385775 -0.000253190 83 8 0.000065936 0.002716662 -0.000236100 84 8 -0.000661218 0.000949765 0.000786763 85 6 0.000101850 -0.000132225 0.000129973 86 1 -0.000027724 -0.000042030 0.000058102 87 1 0.000006761 -0.000496499 -0.000198263 88 1 0.000038230 0.000005833 -0.000077278 89 6 -0.000178358 0.000037479 -0.000013336 90 1 -0.000077855 -0.000018534 0.000036920 91 1 -0.000060008 0.000489873 0.000241830 92 1 0.000099872 0.000037254 -0.000035383 93 19 -0.021544510 -0.001280481 -0.007178502 ------------------------------------------------------------------- Cartesian Forces: Max 0.021544510 RMS 0.002524754 Leave Link 716 at Thu Oct 23 10:49:04 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 0.049581595 RMS 0.006134102 Search for a local minimum. Step number 7 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .61341D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -2.70D-04 DEPred=-8.19D-03 R= 3.30D-02 Trust test= 3.30D-02 RLast= 6.41D-01 DXMaxT set to 2.12D-01 ITU= -1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.00302 0.00326 0.00474 0.00500 Eigenvalues --- 0.00536 0.00553 0.00770 0.00813 0.00832 Eigenvalues --- 0.00933 0.00940 0.01039 0.01146 0.01177 Eigenvalues --- 0.01188 0.01267 0.01306 0.01416 0.01448 Eigenvalues --- 0.01465 0.01501 0.01504 0.01508 0.01510 Eigenvalues --- 0.01532 0.01541 0.01556 0.01561 0.01572 Eigenvalues --- 0.01616 0.01622 0.01630 0.01677 0.01712 Eigenvalues --- 0.01718 0.01778 0.01821 0.01904 0.02084 Eigenvalues --- 0.02145 0.02217 0.02240 0.02364 0.02422 Eigenvalues --- 0.02708 0.02774 0.02826 0.02933 0.03124 Eigenvalues --- 0.03214 0.03236 0.03498 0.03636 0.03785 Eigenvalues --- 0.04228 0.04357 0.04371 0.04404 0.04509 Eigenvalues --- 0.04515 0.04567 0.04614 0.04769 0.04801 Eigenvalues --- 0.04850 0.04903 0.04953 0.04977 0.05009 Eigenvalues --- 0.05104 0.05194 0.05210 0.05228 0.05352 Eigenvalues --- 0.05462 0.05522 0.05625 0.05760 0.05832 Eigenvalues --- 0.05975 0.06181 0.06312 0.06415 0.06477 Eigenvalues --- 0.06570 0.06662 0.06698 0.06792 0.06864 Eigenvalues --- 0.06999 0.07020 0.07094 0.07167 0.07271 Eigenvalues --- 0.07312 0.07431 0.07574 0.07802 0.08047 Eigenvalues --- 0.08198 0.08302 0.08629 0.09203 0.09352 Eigenvalues --- 0.09834 0.09889 0.10200 0.10240 0.10333 Eigenvalues --- 0.10366 0.10643 0.10806 0.10813 0.10820 Eigenvalues --- 0.10855 0.11090 0.11198 0.11297 0.11459 Eigenvalues --- 0.12068 0.12751 0.13413 0.13628 0.14196 Eigenvalues --- 0.14590 0.15133 0.15553 0.15806 0.15894 Eigenvalues --- 0.15951 0.15976 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16011 0.16080 0.16338 0.16653 Eigenvalues --- 0.16887 0.17102 0.17292 0.17827 0.18420 Eigenvalues --- 0.18757 0.18996 0.19198 0.19578 0.19687 Eigenvalues --- 0.19928 0.20237 0.21079 0.21936 0.23309 Eigenvalues --- 0.23767 0.23900 0.24253 0.24754 0.24804 Eigenvalues --- 0.24893 0.24952 0.24993 0.24996 0.25000 Eigenvalues --- 0.25000 0.25000 0.25152 0.25354 0.25496 Eigenvalues --- 0.25692 0.26151 0.26202 0.26244 0.26492 Eigenvalues --- 0.26621 0.26681 0.26750 0.27091 0.27230 Eigenvalues --- 0.27852 0.27974 0.28982 0.29783 0.30717 Eigenvalues --- 0.30844 0.31129 0.31254 0.31300 0.31438 Eigenvalues --- 0.31458 0.31483 0.31509 0.31532 0.31589 Eigenvalues --- 0.31619 0.31685 0.31739 0.31827 0.31893 Eigenvalues --- 0.31912 0.31944 0.32105 0.33554 0.34023 Eigenvalues --- 0.34137 0.34154 0.34228 0.34238 0.34241 Eigenvalues --- 0.34242 0.34246 0.34376 0.34431 0.34456 Eigenvalues --- 0.34461 0.36054 0.37722 0.38694 0.38994 Eigenvalues --- 0.39945 0.40137 0.40616 0.40830 0.41412 Eigenvalues --- 0.41850 0.41903 0.42181 0.42465 0.43225 Eigenvalues --- 0.43367 0.43413 0.43444 0.43644 0.43738 Eigenvalues --- 0.43966 0.44125 0.44657 0.44815 0.45459 Eigenvalues --- 0.45679 0.45887 0.47053 0.48335 0.49990 Eigenvalues --- 0.52510 0.53120 0.54937 0.55235 0.56142 Eigenvalues --- 0.57311 0.57737 0.58007 0.58057 0.58117 Eigenvalues --- 0.58169 0.58206 0.62625 0.92368 0.97008 Eigenvalues --- 0.97950 0.98675 1.14914 RFO step: Lambda=-2.48896996D-02 EMin= 2.89936116D-03 Quartic linear search produced a step of -0.43226. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.640 Iteration 1 RMS(Cart)= 0.16011049 RMS(Int)= 0.00375311 Iteration 2 RMS(Cart)= 0.01713350 RMS(Int)= 0.00008565 Iteration 3 RMS(Cart)= 0.00010867 RMS(Int)= 0.00007912 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007912 ITry= 1 IFail=0 DXMaxC= 8.47D-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 2.52369 0.00034 0.00049 -0.00575 -0.00530 2.51839 R2 2.58862 -0.00257 0.00056 -0.01142 -0.01088 2.57774 R3 2.85280 -0.00047 -0.00083 -0.00571 -0.00654 2.84625 R4 2.88955 -0.00042 0.00204 -0.01255 -0.01047 2.87908 R5 2.06486 0.00006 -0.00168 -0.00399 -0.00567 2.05919 R6 2.73290 0.00211 0.00015 0.00534 0.00551 2.73841 R7 2.64048 -0.00175 0.00380 -0.01025 -0.00645 2.63403 R8 2.90444 -0.00109 -0.00380 0.00922 0.00544 2.90988 R9 2.07665 -0.00087 -0.00022 -0.00698 -0.00720 2.06945 R10 2.67483 -0.00012 -0.00011 -0.00003 -0.00015 2.67469 R11 2.85275 -0.00028 -0.00153 0.00905 0.00750 2.86025 R12 2.07927 -0.00080 -0.00058 -0.00637 -0.00695 2.07231 R13 2.70021 0.00035 0.00063 0.00337 0.00400 2.70420 R14 2.05368 -0.00061 -0.00041 -0.00286 -0.00327 2.05041 R15 2.71997 -0.00464 0.00098 -0.01548 -0.01450 2.70547 R16 1.83192 0.00154 0.00005 0.00763 0.00768 1.83960 R17 1.83055 0.00127 0.00053 0.00663 0.00716 1.83771 R18 2.53134 -0.00215 0.00626 -0.01080 -0.00454 2.52680 R19 2.29788 0.00446 -0.00352 0.01116 0.00765 2.30552 R20 2.73653 0.00142 -0.00141 0.01390 0.01248 2.74901 R21 2.06089 0.00005 -0.00020 -0.00041 -0.00062 2.06027 R22 2.05886 -0.00005 0.00026 -0.00117 -0.00091 2.05794 R23 2.06504 -0.00007 0.00034 -0.00062 -0.00028 2.06476 R24 2.92196 -0.00198 -0.00366 0.00047 -0.00312 2.91883 R25 2.07827 -0.00100 -0.00061 -0.00673 -0.00734 2.07093 R26 2.68127 -0.00013 0.00155 -0.00249 -0.00079 2.68048 R27 2.89405 -0.00095 -0.00002 -0.00448 -0.00439 2.88967 R28 2.90672 -0.00020 -0.00029 -0.01186 -0.01228 2.89444 R29 2.06196 0.00371 0.00283 -0.00456 -0.00174 2.06022 R30 2.67670 0.00135 -0.00066 0.00982 0.00925 2.68595 R31 2.64716 0.00007 0.00201 -0.00076 0.00132 2.64849 R32 2.95554 -0.00268 -0.00455 0.00170 -0.00292 2.95262 R33 2.08042 -0.00106 -0.00054 -0.00722 -0.00777 2.07266 R34 2.67162 0.00193 -0.00064 0.00619 0.00555 2.67717 R35 2.91541 -0.00274 0.00160 -0.01852 -0.01684 2.89857 R36 2.07925 -0.00095 -0.00116 -0.00686 -0.00802 2.07123 R37 2.68332 -0.00155 0.00207 -0.00173 0.00034 2.68366 R38 2.06888 -0.00124 0.00026 -0.00886 -0.00860 2.06028 R39 5.86561 -0.00315 0.02843 -0.06967 -0.04127 5.82433 R40 2.72250 0.00055 -0.00188 0.00226 0.00043 2.72293 R41 6.09586 -0.00065 0.02791 -0.05029 -0.02236 6.07350 R42 1.85022 0.00072 0.00007 0.00643 0.00650 1.85672 R43 1.83092 0.00134 0.00077 0.00526 0.00603 1.83694 R44 2.52580 -0.00146 0.00099 -0.00781 -0.00682 2.51898 R45 2.29340 -0.00102 -0.00071 0.00292 0.00224 2.29564 R46 2.72758 0.00063 -0.00132 0.00670 0.00538 2.73296 R47 6.05948 -0.00273 0.03726 -0.06234 -0.02516 6.03432 R48 2.90231 0.00795 0.00163 -0.01059 -0.00902 2.89329 R49 2.08613 -0.00130 0.00006 -0.00718 -0.00711 2.07902 R50 2.68226 0.02134 0.00274 -0.00177 0.00097 2.68322 R51 2.89085 0.00696 0.00084 -0.00379 -0.00307 2.88777 R52 2.90895 -0.00233 -0.00091 -0.00606 -0.00697 2.90197 R53 2.06991 -0.00239 -0.00192 -0.00922 -0.01114 2.05878 R54 2.72706 0.01278 0.00036 0.00934 0.00972 2.73678 R55 2.63045 0.02011 0.00356 -0.00078 0.00277 2.63322 R56 2.94657 -0.00416 -0.00092 0.00019 -0.00070 2.94587 R57 2.08101 -0.00107 -0.00105 -0.00696 -0.00800 2.07301 R58 2.67628 0.00003 -0.00043 0.00337 0.00294 2.67922 R59 2.90418 -0.00497 -0.00167 -0.00673 -0.00838 2.89580 R60 2.07794 -0.00101 -0.00070 -0.00749 -0.00819 2.06975 R61 2.69800 -0.00043 0.00063 0.00365 0.00428 2.70228 R62 2.06356 -0.00161 0.00011 -0.01038 -0.01028 2.05329 R63 2.72118 -0.00293 -0.00293 0.00213 -0.00080 2.72038 R64 1.83564 0.00157 0.00021 0.00763 0.00784 1.84348 R65 1.83184 0.00108 0.00056 0.00611 0.00667 1.83851 R66 2.55733 -0.00399 -0.00023 -0.00063 -0.00088 2.55645 R67 2.28087 -0.00034 -0.00050 0.00030 -0.00020 2.28067 R68 2.72900 0.00315 -0.00206 0.00953 0.00738 2.73638 R69 6.15035 0.00807 0.01938 -0.02799 -0.00866 6.14168 R70 2.06379 -0.00016 0.00021 -0.00099 -0.00078 2.06301 R71 2.06588 0.00114 0.00080 -0.00122 -0.00048 2.06541 R72 2.06008 -0.00019 0.00047 -0.00156 -0.00109 2.05898 R73 6.40037 -0.00084 -0.01783 0.03023 0.01248 6.41285 R74 2.88332 0.00271 0.00095 -0.00648 -0.00551 2.87781 R75 2.08234 -0.00097 0.00006 -0.00725 -0.00719 2.07515 R76 2.69747 0.00017 -0.00071 -0.00157 -0.00227 2.69520 R77 2.89560 -0.00081 -0.00114 -0.00586 -0.00700 2.88860 R78 2.91790 -0.00401 0.00144 -0.01408 -0.01266 2.90524 R79 2.07057 -0.00087 -0.00085 -0.00514 -0.00599 2.06458 R80 2.68369 -0.00393 0.00289 0.00061 0.00349 2.68718 R81 2.66304 0.00209 -0.00086 0.00521 0.00435 2.66739 R82 2.91086 -0.00114 -0.00243 -0.00038 -0.00281 2.90804 R83 2.07098 -0.00103 -0.00048 -0.00672 -0.00720 2.06378 R84 2.66539 0.00021 0.00047 0.00202 0.00249 2.66788 R85 2.92580 -0.00133 -0.00517 -0.00718 -0.01234 2.91346 R86 2.07174 -0.00117 0.00019 -0.00791 -0.00772 2.06402 R87 2.70250 -0.01820 0.00019 0.00065 0.00084 2.70334 R88 2.07474 -0.00092 -0.00043 -0.00878 -0.00921 2.06553 R89 1.83102 0.00148 0.00071 0.00567 0.00638 1.83740 R90 1.83501 0.00159 0.00025 0.00717 0.00742 1.84242 R91 1.84317 0.00507 0.00018 0.00667 0.00685 1.85002 R92 2.52525 -0.00073 0.00028 -0.00553 -0.00525 2.52000 R93 2.29520 -0.00066 -0.00017 0.00034 0.00017 2.29538 R94 2.72381 0.00068 -0.00112 0.00583 0.00471 2.72852 R95 2.06470 -0.00006 0.00021 -0.00077 -0.00055 2.06414 R96 2.05856 -0.00003 0.00018 -0.00082 -0.00064 2.05791 R97 2.06505 -0.00005 0.00022 -0.00073 -0.00051 2.06455 R98 2.06415 -0.00007 0.00019 -0.00089 -0.00070 2.06344 R99 2.05813 -0.00001 0.00019 -0.00092 -0.00073 2.05740 R100 2.06471 -0.00006 0.00024 -0.00071 -0.00047 2.06424 A1 2.19108 -0.00089 0.00156 -0.00588 -0.00430 2.18678 A2 2.23400 -0.00016 -0.00512 0.02874 0.02363 2.25763 A3 1.85810 0.00106 0.00352 -0.02287 -0.01935 1.83875 A4 1.91006 0.00072 0.00698 -0.01248 -0.00546 1.90459 A5 1.93593 -0.00058 0.00309 -0.01132 -0.00821 1.92772 A6 1.95652 -0.00307 -0.00778 0.03392 0.02612 1.98263 A7 1.90106 -0.00082 -0.00128 -0.00008 -0.00138 1.89968 A8 1.98397 -0.00066 -0.00390 -0.01217 -0.01605 1.96792 A9 1.77209 0.00463 0.00269 0.00208 0.00467 1.77677 A10 1.91357 -0.00031 0.00587 -0.00966 -0.00371 1.90986 A11 1.87037 0.00041 -0.00040 0.00031 -0.00014 1.87023 A12 1.93586 0.00014 0.00089 -0.00662 -0.00573 1.93013 A13 1.89345 -0.00043 -0.00494 0.00646 0.00148 1.89493 A14 1.88045 0.00047 -0.00170 0.00834 0.00664 1.88709 A15 1.96956 -0.00032 0.00038 0.00091 0.00130 1.97086 A16 1.92279 0.00048 0.00136 0.00452 0.00592 1.92871 A17 1.86865 -0.00006 -0.00071 -0.00045 -0.00115 1.86750 A18 1.85056 -0.00056 -0.00147 0.00008 -0.00142 1.84914 A19 1.90382 -0.00010 0.00074 -0.00460 -0.00389 1.89993 A20 1.97586 0.00010 -0.00056 0.00033 -0.00024 1.97563 A21 1.93873 0.00013 0.00059 0.00037 0.00097 1.93970 A22 2.10339 0.00035 0.00161 -0.00880 -0.00717 2.09621 A23 2.08574 0.00015 0.00164 -0.00157 0.00007 2.08581 A24 2.09261 -0.00050 -0.00296 0.00980 0.00686 2.09946 A25 2.04355 0.00102 -0.00122 0.01629 0.01517 2.05873 A26 2.22401 -0.01423 -0.00613 -0.04314 -0.04926 2.17475 A27 1.86211 0.00040 -0.00050 0.00752 0.00702 1.86913 A28 1.88890 0.00052 -0.00089 0.01146 0.01057 1.89947 A29 2.07156 0.00207 0.00029 -0.02344 -0.02275 2.04881 A30 2.12225 -0.00367 0.00868 -0.03147 -0.02236 2.09990 A31 2.07350 0.00243 -0.00382 0.04256 0.03912 2.11262 A32 2.11661 0.00309 -0.00085 0.00707 0.00622 2.12282 A33 1.93533 0.00026 0.00247 -0.00487 -0.00240 1.93292 A34 1.82243 0.00056 -0.00043 0.01374 0.01329 1.83572 A35 1.93164 0.00038 -0.00071 0.00376 0.00304 1.93469 A36 1.92486 -0.00085 0.00026 -0.00622 -0.00597 1.91890 A37 1.91491 0.00006 -0.00098 -0.00119 -0.00217 1.91274 A38 1.93325 -0.00041 -0.00056 -0.00480 -0.00538 1.92787 A39 1.87466 -0.00059 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-3.07365 -0.00188 0.00595 -0.00413 0.00181 -3.07183 D268 1.14682 -0.00159 -0.00016 -0.00091 -0.00108 1.14574 D269 -3.05192 -0.00039 0.00328 -0.00859 -0.00531 -3.05722 D270 -1.01697 -0.00068 0.00731 -0.00864 -0.00134 -1.01831 D271 -3.07887 -0.00153 -0.00510 0.00955 0.00444 -3.07443 D272 -0.99441 -0.00033 -0.00166 0.00187 0.00021 -0.99420 D273 1.04053 -0.00062 0.00236 0.00182 0.00417 1.04470 D274 -0.96281 0.00162 -0.02249 0.03314 0.01066 -0.95215 D275 1.19992 0.00071 -0.01985 0.03338 0.01353 1.21345 D276 -3.00060 0.00027 -0.02198 0.03472 0.01274 -2.98786 D277 -1.10598 -0.00098 -0.00380 -0.00187 -0.00569 -1.11166 D278 0.96089 -0.00141 0.00464 -0.01354 -0.00891 0.95199 D279 3.07484 -0.00309 0.00298 -0.01455 -0.01155 3.06329 D280 3.09307 -0.00200 -0.00623 0.00207 -0.00417 3.08890 D281 -1.12325 -0.00243 0.00221 -0.00959 -0.00739 -1.13064 D282 0.99070 -0.00410 0.00054 -0.01060 -0.01003 0.98067 D283 1.07266 -0.00842 -0.00836 0.00214 -0.00624 1.06642 D284 3.13952 -0.00885 0.00008 -0.00952 -0.00946 3.13007 D285 -1.02971 -0.01052 -0.00159 -0.01053 -0.01210 -1.04182 D286 0.95465 0.00077 -0.02415 0.03355 0.00938 0.96404 D287 -1.19280 -0.00015 -0.02100 0.02967 0.00869 -1.18411 D288 3.02894 -0.00277 -0.02221 0.03358 0.01136 3.04030 D289 3.13730 -0.00003 0.00328 -0.00570 -0.00243 3.13486 D290 0.04081 -0.00011 -0.00192 0.00311 0.00121 0.04202 D291 1.04303 -0.00014 -0.00017 -0.00215 -0.00232 1.04071 D292 3.12744 0.00001 -0.00029 0.00036 0.00007 3.12751 D293 -1.06914 0.00018 -0.00050 0.00323 0.00273 -1.06641 Item Value Threshold Converged? Maximum Force 0.049582 0.000450 NO RMS Force 0.006134 0.000300 NO Maximum Displacement 0.846730 0.001800 NO RMS Displacement 0.173295 0.001200 NO Predicted change in Energy=-1.581124D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 10:49:04 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 -2.813559 -0.363922 2.129510 2 6 0 -3.807280 -0.916014 0.003089 3 6 0 -4.976174 -1.468572 0.809040 4 6 0 -4.439073 -2.218757 2.041865 5 6 0 -3.394400 -1.387409 2.754909 6 1 0 -5.501714 -2.183565 0.167284 7 1 0 -5.288790 -2.375510 2.717134 8 1 0 -3.155741 -1.583116 3.795116 9 1 0 -3.185185 -1.743539 -0.336904 10 8 0 -3.002461 -0.030459 0.820374 11 8 0 -4.195446 -0.071245 -1.035451 12 8 0 -5.809562 -0.417871 1.261590 13 1 0 -6.126829 0.055786 0.472513 14 8 0 -3.931236 -3.464394 1.553748 15 1 0 -3.637348 -4.001317 2.309425 16 6 0 -1.833010 0.648134 2.661323 17 8 0 -2.306426 1.589916 3.484018 18 8 0 -0.718502 0.741007 2.173757 19 6 0 -3.658228 1.527243 4.017777 20 1 0 -3.781752 0.651060 4.654715 21 1 0 -3.774058 2.434983 4.608157 22 1 0 -4.394159 1.500121 3.210622 23 6 0 -2.887074 0.806002 -2.858952 24 6 0 -1.211351 -0.667388 -1.827286 25 6 0 -1.795252 -1.856980 -2.595362 26 6 0 -3.326497 -1.652868 -2.829699 27 6 0 -3.886186 -0.285772 -2.416762 28 1 0 -2.856888 0.810896 -3.954416 29 1 0 -1.657892 -2.733010 -1.949855 30 1 0 -3.431648 -1.667801 -3.920589 31 1 0 -4.834807 -0.146001 -2.935643 32 1 0 -1.555404 -0.758939 -0.796834 33 8 0 -1.578553 0.601956 -2.350875 34 8 0 0.180976 -0.636928 -1.669952 35 8 0 -1.189152 -2.059232 -3.859786 36 1 0 -0.315688 -2.479509 -3.699166 37 8 0 -4.140063 -2.635251 -2.205353 38 1 0 -4.034194 -3.475876 -2.681860 39 6 0 -3.313630 2.192034 -2.373926 40 8 0 -4.362451 2.613984 -3.080174 41 8 0 -2.772282 2.806409 -1.476580 42 6 0 1.913506 0.793974 -2.541485 43 6 0 2.669102 -0.498692 -0.594151 44 6 0 3.048847 -1.558603 -1.638484 45 6 0 2.040228 -1.628024 -2.825076 46 6 0 1.059522 -0.450890 -2.796797 47 1 0 2.766144 0.768393 -3.236267 48 1 0 3.049654 -2.516983 -1.104729 49 1 0 2.640612 -1.538087 -3.736700 50 1 0 0.500867 -0.353564 -3.723634 51 1 0 1.784864 -0.830291 -0.050935 52 8 0 2.386883 0.784756 -1.202848 53 8 0 3.736826 -0.311643 0.281438 54 8 0 4.318669 -1.264154 -2.196125 55 1 0 4.937104 -1.143666 -1.451362 56 8 0 1.278014 -2.837716 -2.848086 57 1 0 1.877286 -3.584514 -3.020410 58 6 0 1.200924 2.116481 -2.821528 59 8 0 1.616158 3.080694 -1.968307 60 8 0 0.423070 2.277592 -3.730119 61 6 0 0.992349 4.376865 -2.134411 62 1 0 1.214941 4.786581 -3.121525 63 1 0 -0.089787 4.283808 -2.012355 64 1 0 1.420459 5.005227 -1.354000 65 6 0 4.543105 -0.852666 2.468522 66 6 0 5.838970 1.137178 2.571283 67 6 0 4.768353 1.960423 1.836706 68 6 0 3.380389 1.330286 2.047895 69 6 0 3.434737 -0.166278 1.681423 70 1 0 4.310202 -0.776841 3.538978 71 1 0 5.000446 1.933218 0.769896 72 1 0 3.097843 1.428337 3.098383 73 1 0 2.472785 -0.634300 1.905750 74 1 0 6.837498 1.472517 2.281273 75 8 0 5.805186 -0.238888 2.214401 76 8 0 5.597338 1.354855 3.944827 77 1 0 6.380825 1.072844 4.446824 78 8 0 4.841208 3.314740 2.228685 79 1 0 4.775918 3.331338 3.201324 80 8 0 2.356211 2.003967 1.310556 81 1 0 2.626409 2.016290 0.369675 82 6 0 4.662092 -2.338962 2.131881 83 8 0 5.684193 -2.881997 2.794240 84 8 0 3.896353 -2.940648 1.405921 85 6 0 5.896067 -4.291862 2.565889 86 1 0 6.086013 -4.477491 1.506372 87 1 0 6.765560 -4.557536 3.165324 88 1 0 5.018852 -4.861779 2.880960 89 6 0 -4.892029 3.911334 -2.722435 90 1 0 -4.123325 4.676188 -2.850490 91 1 0 -5.724597 4.085102 -3.402118 92 1 0 -5.233515 3.904878 -1.684855 93 19 0 -0.321094 1.833345 0.323839 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0719116 0.0370826 0.0352698 Leave Link 202 at Thu Oct 23 10:49:04 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9325.4350776355 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 10:49:04 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= 9.73D-04 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= 826 832 836 839 841 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 10:49:07 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 10:49:07 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_input0817-190058/Gau-87268.chk" B after Tr= -0.022249 0.025073 -0.013374 Rot= 0.999999 0.000716 0.000921 0.000028 Ang= 0.13 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-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= -3495.82998805528 Leave Link 401 at Thu Oct 23 10:49:27 2014, MaxMem= 1048576000 cpu: 156.4 (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= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.93309495327 DIIS: error= 3.89D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.93309495327 IErMin= 1 ErrMin= 3.89D-03 ErrMax= 3.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-02 BMatP= 6.97D-02 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.89D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.913 Goal= None Shift= 0.000 GapD= 0.913 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.18D-04 MaxDP=3.78D-02 OVMax= 5.32D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.18D-04 CP: 9.99D-01 E= -3496.05635285674 Delta-E= -0.123257903475 Rises=F Damp=F DIIS: error= 1.30D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.05635285674 IErMin= 2 ErrMin= 1.30D-03 ErrMax= 1.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-03 BMatP= 6.97D-02 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.30D-02 Coeff-Com: 0.305D-02 0.997D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.301D-02 0.997D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.67D-04 MaxDP=2.04D-02 DE=-1.23D-01 OVMax= 4.13D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.66D-04 CP: 9.99D-01 1.00D+00 E= -3496.05145373204 Delta-E= 0.004899124704 Rises=F Damp=F DIIS: error= 3.11D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.05635285674 IErMin= 2 ErrMin= 1.30D-03 ErrMax= 3.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-02 BMatP= 3.73D-03 IDIUse=3 WtCom= 1.52D-01 WtEn= 8.48D-01 Coeff-Com: -0.443D-01 0.674D+00 0.371D+00 Coeff-En: 0.000D+00 0.693D+00 0.307D+00 Coeff: -0.674D-02 0.690D+00 0.317D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.41D-05 MaxDP=1.53D-02 DE= 4.90D-03 OVMax= 2.80D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.24D-05 CP: 9.99D-01 1.04D+00 4.84D-01 E= -3496.05984549544 Delta-E= -0.008391763400 Rises=F Damp=F DIIS: error= 2.94D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.05984549544 IErMin= 4 ErrMin= 2.94D-04 ErrMax= 2.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-04 BMatP= 3.73D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03 Coeff-Com: -0.234D-01 0.274D+00 0.125D+00 0.624D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.233D-01 0.273D+00 0.125D+00 0.625D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.20D-05 MaxDP=2.72D-03 DE=-8.39D-03 OVMax= 2.75D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.57D-05 CP: 9.99D-01 1.05D+00 4.39D-01 6.47D-01 E= -3496.05993136736 Delta-E= -0.000085871925 Rises=F Damp=F DIIS: error= 2.20D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.05993136736 IErMin= 5 ErrMin= 2.20D-04 ErrMax= 2.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-05 BMatP= 1.66D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.20D-03 Coeff-Com: -0.786D-02 0.761D-01 0.236D-01 0.410D+00 0.498D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.280D+00 0.720D+00 Coeff: -0.784D-02 0.760D-01 0.236D-01 0.410D+00 0.498D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=8.42D-06 MaxDP=1.09D-03 DE=-8.59D-05 OVMax= 1.71D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.46D-06 CP: 9.99D-01 1.05D+00 4.44D-01 7.77D-01 6.38D-01 E= -3496.05998356952 Delta-E= -0.000052202158 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.05998356952 IErMin= 6 ErrMin= 1.51D-05 ErrMax= 1.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 7.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-02 0.560D-02-0.202D-02 0.109D+00 0.186D+00 0.703D+00 Coeff: -0.110D-02 0.560D-02-0.202D-02 0.109D+00 0.186D+00 0.703D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=1.15D-04 DE=-5.22D-05 OVMax= 2.04D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.37D-06 CP: 9.99D-01 1.05D+00 4.45D-01 7.93D-01 6.74D-01 CP: 7.63D-01 E= -3496.05998444406 Delta-E= -0.000000874536 Rises=F Damp=F DIIS: error= 7.88D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.05998444406 IErMin= 7 ErrMin= 7.88D-06 ErrMax= 7.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-07 BMatP= 1.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-03-0.576D-02-0.394D-02 0.168D-01 0.518D-01 0.392D+00 Coeff-Com: 0.549D+00 Coeff: 0.255D-03-0.576D-02-0.394D-02 0.168D-01 0.518D-01 0.392D+00 Coeff: 0.549D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=7.55D-07 MaxDP=5.60D-05 DE=-8.75D-07 OVMax= 1.11D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.58D-07 CP: 9.99D-01 1.05D+00 4.46D-01 7.94D-01 6.76D-01 CP: 8.23D-01 6.10D-01 E= -3496.05998469413 Delta-E= -0.000000250071 Rises=F Damp=F DIIS: error= 3.98D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.05998469413 IErMin= 8 ErrMin= 3.98D-06 ErrMax= 3.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-08 BMatP= 3.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-03-0.385D-02-0.209D-02 0.119D-02 0.158D-01 0.170D+00 Coeff-Com: 0.323D+00 0.496D+00 Coeff: 0.231D-03-0.385D-02-0.209D-02 0.119D-02 0.158D-01 0.170D+00 Coeff: 0.323D+00 0.496D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.51D-07 MaxDP=2.71D-05 DE=-2.50D-07 OVMax= 4.60D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.77D-07 CP: 9.99D-01 1.05D+00 4.46D-01 7.94D-01 6.79D-01 CP: 8.33D-01 6.51D-01 6.57D-01 E= -3496.05998472014 Delta-E= -0.000000026013 Rises=F Damp=F DIIS: error= 2.39D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.05998472014 IErMin= 9 ErrMin= 2.39D-06 ErrMax= 2.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-09 BMatP= 3.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-03-0.143D-02-0.599D-03-0.213D-02 0.122D-02 0.393D-01 Coeff-Com: 0.109D+00 0.314D+00 0.541D+00 Coeff: 0.101D-03-0.143D-02-0.599D-03-0.213D-02 0.122D-02 0.393D-01 Coeff: 0.109D+00 0.314D+00 0.541D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=9.32D-08 MaxDP=1.30D-05 DE=-2.60D-08 OVMax= 1.61D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.25D-08 CP: 9.99D-01 1.05D+00 4.46D-01 7.94D-01 6.79D-01 CP: 8.34D-01 6.64D-01 7.16D-01 6.64D-01 E= -3496.05998472479 Delta-E= -0.000000004644 Rises=F Damp=F DIIS: error= 7.44D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.05998472479 IErMin=10 ErrMin= 7.44D-07 ErrMax= 7.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-10 BMatP= 6.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-04-0.284D-03-0.472D-04-0.130D-02-0.130D-02-0.480D-03 Coeff-Com: 0.185D-01 0.112D+00 0.305D+00 0.568D+00 Coeff: 0.259D-04-0.284D-03-0.472D-04-0.130D-02-0.130D-02-0.480D-03 Coeff: 0.185D-01 0.112D+00 0.305D+00 0.568D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.28D-08 MaxDP=3.78D-06 DE=-4.64D-09 OVMax= 4.74D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.46D-08 CP: 9.99D-01 1.05D+00 4.46D-01 7.94D-01 6.79D-01 CP: 8.34D-01 6.66D-01 7.30D-01 7.20D-01 7.26D-01 E= -3496.05998472539 Delta-E= -0.000000000609 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.05998472539 IErMin=11 ErrMin= 1.78D-07 ErrMax= 1.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 6.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-05 0.211D-04 0.496D-04-0.463D-03-0.883D-03-0.534D-02 Coeff-Com: -0.360D-02 0.235D-01 0.105D+00 0.338D+00 0.543D+00 Coeff: 0.216D-05 0.211D-04 0.496D-04-0.463D-03-0.883D-03-0.534D-02 Coeff: -0.360D-02 0.235D-01 0.105D+00 0.338D+00 0.543D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=1.10D-06 DE=-6.09D-10 OVMax= 2.51D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.87D-09 CP: 9.99D-01 1.05D+00 4.46D-01 7.94D-01 6.79D-01 CP: 8.34D-01 6.67D-01 7.35D-01 7.36D-01 7.73D-01 CP: 6.61D-01 E= -3496.05998472542 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 4.87D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.05998472542 IErMin=12 ErrMin= 4.87D-08 ErrMax= 4.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.54D-12 BMatP= 1.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-05 0.414D-04 0.324D-04-0.132D-03-0.374D-03-0.306D-02 Coeff-Com: -0.400D-02 0.240D-02 0.301D-01 0.138D+00 0.307D+00 0.530D+00 Coeff: -0.140D-05 0.414D-04 0.324D-04-0.132D-03-0.374D-03-0.306D-02 Coeff: -0.400D-02 0.240D-02 0.301D-01 0.138D+00 0.307D+00 0.530D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.29D-09 MaxDP=4.98D-07 DE=-2.73D-11 OVMax= 1.34D-06 SCF Done: E(RB3LYP) = -3496.05998473 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0074 KE= 3.470347288396D+03 PE=-2.682421934755D+04 EE= 1.053237699679D+04 Leave Link 502 at Thu Oct 23 10:55:28 2014, MaxMem= 1048576000 cpu: 2878.1 (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 10:55:29 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 10:55:29 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 10:57:00 2014, MaxMem= 1048576000 cpu: 730.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.29722237D+00-6.16170478D-01 1.19459287D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004575924 -0.002608444 -0.003556435 2 6 0.007286999 0.004242074 -0.001440306 3 6 0.000656870 0.002677376 -0.001087067 4 6 0.001706511 -0.000049639 -0.000385780 5 6 -0.003741846 -0.001442344 0.000535356 6 1 -0.001879515 -0.000713091 0.000399977 7 1 -0.001204552 -0.000854992 0.000654329 8 1 -0.000980368 -0.000809815 0.000534412 9 1 -0.001014339 -0.001063150 0.002613302 10 8 0.002226450 -0.000890404 0.001276591 11 8 -0.012551694 -0.007030145 0.004033987 12 8 -0.002536697 -0.000027789 0.000653203 13 1 0.001683065 -0.000992960 0.001641230 14 8 -0.000133349 -0.000049023 0.000955626 15 1 -0.000658900 0.002112156 -0.001356501 16 6 -0.017596539 0.004002229 -0.000047338 17 8 0.009058082 -0.004737850 0.002902637 18 8 -0.008146600 -0.020905890 0.046611937 19 6 -0.001447259 -0.000195058 -0.001104593 20 1 0.000859061 0.000592098 0.000830267 21 1 0.001786046 0.000710915 -0.000573835 22 1 0.000896691 -0.000321562 -0.000405897 23 6 0.002527110 -0.002862987 0.001252558 24 6 0.000546858 0.003100248 -0.000176974 25 6 0.000605197 0.000486385 -0.003760044 26 6 0.001265143 -0.001630236 -0.000130857 27 6 0.006960288 0.004079361 0.001789366 28 1 0.000486644 0.000680142 -0.001489508 29 1 -0.000321055 -0.002046892 0.000440382 30 1 -0.001335484 -0.002354103 -0.001714526 31 1 -0.000566938 0.001723738 -0.002192196 32 1 0.001097552 0.002014617 0.001690829 33 8 0.002445951 -0.001797987 0.001338766 34 8 -0.002162300 0.000367314 -0.000695275 35 8 -0.001592148 -0.000920720 0.000530743 36 1 -0.002374076 -0.000275599 0.000524055 37 8 -0.000062387 -0.002423916 -0.004833939 38 1 0.000287108 0.001191005 0.001194216 39 6 0.001670986 -0.001809582 0.001486719 40 8 -0.001711239 0.003237871 0.001232813 41 8 -0.000439021 0.001503161 -0.001033079 42 6 0.001381174 0.000195108 0.001336599 43 6 0.000306787 0.001256150 -0.002345677 44 6 0.000357332 0.000504250 -0.000264494 45 6 0.001905180 -0.000688944 0.001304916 46 6 0.000045281 -0.000282186 0.000500142 47 1 0.001160568 -0.000361304 -0.000752997 48 1 0.000720905 -0.001941394 -0.000206612 49 1 0.000880385 -0.000650971 -0.001627940 50 1 -0.001338645 -0.000075991 -0.001564444 51 1 -0.001678091 0.000153530 0.001665330 52 8 0.002142540 0.000033439 0.007927487 53 8 -0.000322636 0.000045920 -0.001471994 54 8 0.001370326 -0.000984069 0.000013630 55 1 -0.002510129 0.000615340 -0.001438583 56 8 0.001362458 0.000034051 0.000598784 57 1 -0.001141182 0.002045173 0.000024262 58 6 0.002968264 -0.000517880 -0.000280581 59 8 -0.007354269 -0.000105299 0.001266133 60 8 0.001005140 0.002187243 -0.000431226 61 6 0.000884092 -0.000253305 -0.000935750 62 1 -0.000170426 -0.000497176 -0.000342843 63 1 -0.000930222 0.000844955 -0.001032077 64 1 0.000443538 -0.000028375 -0.000008938 65 6 0.001148896 0.000092591 -0.000294527 66 6 -0.001761908 -0.001025368 -0.001554729 67 6 0.000117477 0.002412341 0.000925346 68 6 -0.002516701 0.001298857 -0.004753946 69 6 0.000492352 0.003827054 -0.002299492 70 1 -0.000729956 -0.000009991 0.001392381 71 1 0.000286700 0.000479808 -0.001617504 72 1 -0.000984669 -0.000426210 0.001525085 73 1 -0.001847713 -0.001701780 -0.000455048 74 1 0.001246209 0.000107042 0.000231963 75 8 0.000756587 0.002693484 0.002238796 76 8 0.003185151 -0.002642113 0.002500211 77 1 -0.001653097 -0.000011037 -0.000359453 78 8 -0.002093907 0.000339620 0.000440027 79 1 0.001296214 -0.000902839 -0.002398997 80 8 0.002006929 -0.000384900 -0.002345896 81 1 0.000968222 -0.001063287 0.001708985 82 6 -0.002000193 0.002682640 0.000329587 83 8 0.001116511 -0.003680090 -0.001434330 84 8 0.001215481 -0.001817176 0.001704238 85 6 0.000073617 -0.000002164 0.000073616 86 1 0.000108093 -0.000078790 -0.000066292 87 1 0.000140411 0.000263043 0.000168627 88 1 -0.000053694 -0.000094190 0.000074060 89 6 -0.000019802 -0.000072181 0.000066756 90 1 0.000066178 0.000091164 -0.000059158 91 1 -0.000070568 -0.000344958 -0.000283930 92 1 -0.000010073 -0.000029239 0.000045895 93 19 0.011856650 0.024563895 -0.046574547 ------------------------------------------------------------------- Cartesian Forces: Max 0.046611937 RMS 0.005033628 Leave Link 716 at Thu Oct 23 10:57:00 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.147139280 RMS 0.020089929 Search for a local minimum. Step number 8 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20090D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 8 7 DE= 1.09D-02 DEPred=-1.58D-02 R=-6.91D-01 Trust test=-6.91D-01 RLast= 3.31D-01 DXMaxT set to 1.06D-01 ITU= -1 -1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59870. Iteration 1 RMS(Cart)= 0.10086790 RMS(Int)= 0.00143202 Iteration 2 RMS(Cart)= 0.00518514 RMS(Int)= 0.00001615 Iteration 3 RMS(Cart)= 0.00001189 RMS(Int)= 0.00001591 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001591 ITry= 1 IFail=0 DXMaxC= 5.11D-01 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51839 -0.01326 0.00317 0.00000 0.00318 2.52157 R2 2.57774 0.07311 0.00651 0.00000 0.00651 2.58425 R3 2.84625 -0.00648 0.00392 0.00000 0.00392 2.85017 R4 2.87908 0.01764 0.00627 0.00000 0.00626 2.88534 R5 2.05919 -0.00059 0.00339 0.00000 0.00339 2.06258 R6 2.73841 0.04942 -0.00330 0.00000 -0.00330 2.73510 R7 2.63403 0.04751 0.00386 0.00000 0.00386 2.63790 R8 2.90988 -0.02161 -0.00325 0.00000 -0.00325 2.90663 R9 2.06945 0.00113 0.00431 0.00000 0.00431 2.07376 R10 2.67469 0.00048 0.00009 0.00000 0.00009 2.67477 R11 2.86025 -0.04593 -0.00449 0.00000 -0.00448 2.85576 R12 2.07231 0.00146 0.00416 0.00000 0.00416 2.07648 R13 2.70420 -0.00194 -0.00239 0.00000 -0.00239 2.70181 R14 2.05041 0.00044 0.00196 0.00000 0.00196 2.05236 R15 2.70547 0.05212 0.00868 0.00000 0.00868 2.71415 R16 1.83960 -0.00236 -0.00460 0.00000 -0.00460 1.83500 R17 1.83771 -0.00242 -0.00429 0.00000 -0.00429 1.83342 R18 2.52680 -0.00571 0.00272 0.00000 0.00272 2.52952 R19 2.30552 -0.02766 -0.00458 0.00000 -0.00458 2.30095 R20 2.74901 -0.00244 -0.00747 0.00000 -0.00747 2.74154 R21 2.06027 -0.00009 0.00037 0.00000 0.00037 2.06064 R22 2.05794 0.00009 0.00055 0.00000 0.00055 2.05849 R23 2.06476 -0.00030 0.00017 0.00000 0.00017 2.06493 R24 2.91883 0.03108 0.00187 0.00000 0.00185 2.92068 R25 2.07093 0.00151 0.00439 0.00000 0.00439 2.07533 R26 2.68048 -0.00204 0.00047 0.00000 0.00047 2.68095 R27 2.88967 0.00502 0.00263 0.00000 0.00262 2.89228 R28 2.89444 0.00706 0.00735 0.00000 0.00738 2.90182 R29 2.06022 -0.00027 0.00104 0.00000 0.00103 2.06125 R30 2.68595 -0.01824 -0.00554 0.00000 -0.00552 2.68043 R31 2.64849 0.00211 -0.00079 0.00000 -0.00080 2.64769 R32 2.95262 0.00653 0.00175 0.00000 0.00175 2.95438 R33 2.07266 0.00185 0.00465 0.00000 0.00465 2.07731 R34 2.67717 -0.00247 -0.00332 0.00000 -0.00332 2.67385 R35 2.89857 0.00760 0.01008 0.00000 0.01006 2.90863 R36 2.07123 0.00187 0.00480 0.00000 0.00480 2.07603 R37 2.68366 -0.00087 -0.00020 0.00000 -0.00020 2.68346 R38 2.06028 0.00176 0.00515 0.00000 0.00515 2.06543 R39 5.82433 0.01383 0.02471 0.00000 0.02472 5.84906 R40 2.72293 0.00750 -0.00026 0.00000 -0.00028 2.72265 R41 6.07350 -0.01014 0.01339 0.00000 0.01339 6.08689 R42 1.85672 -0.00191 -0.00389 0.00000 -0.00389 1.85283 R43 1.83694 -0.00158 -0.00361 0.00000 -0.00361 1.83333 R44 2.51898 0.00176 0.00408 0.00000 0.00408 2.52306 R45 2.29564 -0.01403 -0.00134 0.00000 -0.00135 2.29429 R46 2.73296 -0.00037 -0.00322 0.00000 -0.00322 2.72974 R47 6.03432 -0.01849 0.01506 0.00000 0.01506 6.04938 R48 2.89329 0.00227 0.00540 0.00000 0.00540 2.89869 R49 2.07902 0.00138 0.00426 0.00000 0.00426 2.08327 R50 2.68322 0.00150 -0.00058 0.00000 -0.00058 2.68264 R51 2.88777 0.00143 0.00184 0.00000 0.00184 2.88961 R52 2.90197 0.00088 0.00417 0.00000 0.00418 2.90615 R53 2.05878 0.00215 0.00667 0.00000 0.00667 2.06544 R54 2.73678 -0.00387 -0.00582 0.00000 -0.00583 2.73095 R55 2.63322 -0.00340 -0.00166 0.00000 -0.00166 2.63156 R56 2.94587 -0.00141 0.00042 0.00000 0.00042 2.94629 R57 2.07301 0.00160 0.00479 0.00000 0.00479 2.07780 R58 2.67922 -0.00054 -0.00176 0.00000 -0.00176 2.67746 R59 2.89580 0.00193 0.00502 0.00000 0.00502 2.90082 R60 2.06975 0.00178 0.00490 0.00000 0.00490 2.07466 R61 2.70228 -0.00189 -0.00256 0.00000 -0.00256 2.69972 R62 2.05329 0.00202 0.00615 0.00000 0.00615 2.05944 R63 2.72038 -0.00422 0.00048 0.00000 0.00048 2.72086 R64 1.84348 -0.00261 -0.00469 0.00000 -0.00469 1.83878 R65 1.83851 -0.00228 -0.00399 0.00000 -0.00399 1.83452 R66 2.55645 -0.00507 0.00053 0.00000 0.00052 2.55697 R67 2.28067 -0.00003 0.00012 0.00000 0.00012 2.28079 R68 2.73638 -0.00113 -0.00442 0.00000 -0.00442 2.73196 R69 6.14168 -0.00432 0.00519 0.00000 0.00521 6.14690 R70 2.06301 0.00009 0.00047 0.00000 0.00047 2.06348 R71 2.06541 0.00082 0.00029 0.00000 0.00028 2.06569 R72 2.05898 0.00015 0.00065 0.00000 0.00065 2.05964 R73 6.41285 0.00124 -0.00747 0.00000 -0.00748 6.40537 R74 2.87781 0.00296 0.00330 0.00000 0.00330 2.88111 R75 2.07515 0.00151 0.00431 0.00000 0.00431 2.07945 R76 2.69520 0.00106 0.00136 0.00000 0.00136 2.69656 R77 2.88860 0.00251 0.00419 0.00000 0.00419 2.89279 R78 2.90524 0.00328 0.00758 0.00000 0.00758 2.91282 R79 2.06458 0.00111 0.00359 0.00000 0.00359 2.06816 R80 2.68718 -0.00187 -0.00209 0.00000 -0.00209 2.68509 R81 2.66739 0.00141 -0.00260 0.00000 -0.00260 2.66479 R82 2.90804 0.00073 0.00169 0.00000 0.00168 2.90973 R83 2.06378 0.00163 0.00431 0.00000 0.00431 2.06809 R84 2.66788 -0.00112 -0.00149 0.00000 -0.00149 2.66639 R85 2.91346 -0.00128 0.00739 0.00000 0.00738 2.92085 R86 2.06402 0.00168 0.00462 0.00000 0.00462 2.06864 R87 2.70334 -0.00248 -0.00050 0.00000 -0.00050 2.70283 R88 2.06553 0.00226 0.00552 0.00000 0.00552 2.07105 R89 1.83740 -0.00151 -0.00382 0.00000 -0.00382 1.83358 R90 1.84242 -0.00250 -0.00444 0.00000 -0.00444 1.83798 R91 1.85002 -0.00139 -0.00410 0.00000 -0.00410 1.84592 R92 2.52000 0.00194 0.00314 0.00000 0.00314 2.52314 R93 2.29538 -0.00089 -0.00010 0.00000 -0.00010 2.29527 R94 2.72852 -0.00009 -0.00282 0.00000 -0.00282 2.72570 R95 2.06414 0.00010 0.00033 0.00000 0.00033 2.06447 R96 2.05791 0.00014 0.00039 0.00000 0.00039 2.05830 R97 2.06455 0.00011 0.00030 0.00000 0.00030 2.06485 R98 2.06344 0.00012 0.00042 0.00000 0.00042 2.06387 R99 2.05740 0.00018 0.00043 0.00000 0.00043 2.05784 R100 2.06424 0.00005 0.00028 0.00000 0.00028 2.06452 A1 2.18678 0.01293 0.00257 0.00000 0.00258 2.18936 A2 2.25763 -0.10869 -0.01415 0.00000 -0.01414 2.24348 A3 1.83875 0.09585 0.01158 0.00000 0.01158 1.85034 A4 1.90459 0.00630 0.00327 0.00000 0.00327 1.90786 A5 1.92772 -0.01866 0.00492 0.00000 0.00493 1.93265 A6 1.98263 -0.13458 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0.00000 0.00005 -3.12595 D240 1.04949 -0.00047 0.00216 0.00000 0.00216 1.05165 D241 1.04665 -0.00084 -0.00322 0.00000 -0.00321 1.04343 D242 -1.04334 -0.00018 -0.00126 0.00000 -0.00126 -1.04460 D243 -3.07801 0.00059 -0.00210 0.00000 -0.00210 -3.08010 D244 3.08906 -0.00101 0.00476 0.00000 0.00476 3.09383 D245 -0.10069 -0.00093 0.00648 0.00000 0.00648 -0.09422 D246 -1.11171 -0.00065 0.00485 0.00000 0.00485 -1.10686 D247 1.98172 -0.00057 0.00656 0.00000 0.00656 1.98828 D248 0.94561 -0.00057 0.00526 0.00000 0.00526 0.95087 D249 -2.24415 -0.00049 0.00698 0.00000 0.00697 -2.23717 D250 2.96605 -0.00005 -0.00280 0.00000 -0.00279 2.96326 D251 0.90594 -0.00006 -0.00503 0.00000 -0.00503 0.90092 D252 -1.11585 -0.00017 -0.00255 0.00000 -0.00254 -1.11839 D253 0.93676 -0.00001 -0.00197 0.00000 -0.00198 0.93479 D254 -1.12334 -0.00003 -0.00421 0.00000 -0.00421 -1.12756 D255 3.13805 -0.00014 -0.00172 0.00000 -0.00173 3.13633 D256 -1.21560 0.00103 0.00571 0.00000 0.00571 -1.20989 D257 3.00747 0.00101 0.00348 0.00000 0.00348 3.01095 D258 0.98568 0.00090 0.00596 0.00000 0.00596 0.99165 D259 -1.01208 -0.00099 0.00382 0.00000 0.00382 -1.00826 D260 -3.09915 -0.00062 0.00216 0.00000 0.00214 -3.09701 D261 1.06361 0.00177 0.00913 0.00000 0.00915 1.07276 D262 -2.86358 -0.00057 0.00139 0.00000 0.00142 -2.86217 D263 -0.77774 0.00082 0.00984 0.00000 0.00983 -0.76791 D264 1.27254 -0.00131 -0.00154 0.00000 -0.00156 1.27098 D265 -0.90778 0.00014 -0.00124 0.00000 -0.00124 -0.90902 D266 1.17244 0.00024 0.00129 0.00000 0.00129 1.17373 D267 -3.07183 0.00124 -0.00108 0.00000 -0.00109 -3.07292 D268 1.14574 -0.00006 0.00064 0.00000 0.00064 1.14639 D269 -3.05722 0.00004 0.00318 0.00000 0.00318 -3.05404 D270 -1.01831 0.00104 0.00080 0.00000 0.00080 -1.01751 D271 -3.07443 -0.00078 -0.00266 0.00000 -0.00266 -3.07709 D272 -0.99420 -0.00068 -0.00012 0.00000 -0.00012 -0.99433 D273 1.04470 0.00032 -0.00250 0.00000 -0.00250 1.04220 D274 -0.95215 0.00107 -0.00638 0.00000 -0.00638 -0.95853 D275 1.21345 0.00054 -0.00810 0.00000 -0.00810 1.20535 D276 -2.98786 0.00049 -0.00763 0.00000 -0.00763 -2.99549 D277 -1.11166 -0.00283 0.00340 0.00000 0.00340 -1.10826 D278 0.95199 0.00003 0.00533 0.00000 0.00533 0.95732 D279 3.06329 0.00064 0.00692 0.00000 0.00692 3.07020 D280 3.08890 -0.00291 0.00250 0.00000 0.00250 3.09140 D281 -1.13064 -0.00005 0.00442 0.00000 0.00442 -1.12621 D282 0.98067 0.00056 0.00601 0.00000 0.00601 0.98667 D283 1.06642 -0.00379 0.00374 0.00000 0.00373 1.07015 D284 3.13007 -0.00092 0.00566 0.00000 0.00566 3.13573 D285 -1.04182 -0.00032 0.00725 0.00000 0.00725 -1.03457 D286 0.96404 0.00005 -0.00562 0.00000 -0.00562 0.95842 D287 -1.18411 0.00017 -0.00520 0.00000 -0.00520 -1.18931 D288 3.04030 0.00017 -0.00680 0.00000 -0.00680 3.03350 D289 3.13486 0.00011 0.00146 0.00000 0.00146 3.13633 D290 0.04202 -0.00016 -0.00073 0.00000 -0.00073 0.04129 D291 1.04071 0.00017 0.00139 0.00000 0.00139 1.04209 D292 3.12751 0.00001 -0.00004 0.00000 -0.00004 3.12747 D293 -1.06641 -0.00014 -0.00163 0.00000 -0.00163 -1.06804 Item Value Threshold Converged? Maximum Force 0.147139 0.000450 NO RMS Force 0.020090 0.000300 NO Maximum Displacement 0.510868 0.001800 NO RMS Displacement 0.104242 0.001200 NO Predicted change in Energy=-9.531365D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 10:57:01 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 -2.902791 -0.385232 2.240393 2 6 0 -3.815317 -0.921782 0.079772 3 6 0 -5.043718 -1.421610 0.836410 4 6 0 -4.597973 -2.176536 2.100219 5 6 0 -3.555773 -1.377624 2.848079 6 1 0 -5.566510 -2.125255 0.176237 7 1 0 -5.486065 -2.290643 2.737155 8 1 0 -3.373673 -1.571914 3.900993 9 1 0 -3.208451 -1.775436 -0.227313 10 8 0 -3.014776 -0.055038 0.918060 11 8 0 -4.142840 -0.068887 -0.975631 12 8 0 -5.859132 -0.338056 1.241936 13 1 0 -6.123948 0.132457 0.434836 14 8 0 -4.119253 -3.447002 1.652013 15 1 0 -3.887512 -3.979706 2.429072 16 6 0 -1.909545 0.585250 2.828979 17 8 0 -2.373670 1.570055 3.607759 18 8 0 -0.754719 0.613746 2.444097 19 6 0 -3.758884 1.605251 4.037466 20 1 0 -3.992926 0.743133 4.662804 21 1 0 -3.845799 2.523648 4.616760 22 1 0 -4.430874 1.628034 3.176110 23 6 0 -2.835196 0.801508 -2.815434 24 6 0 -1.152385 -0.694151 -1.846356 25 6 0 -1.767170 -1.867963 -2.622368 26 6 0 -3.301837 -1.646630 -2.822338 27 6 0 -3.842534 -0.280325 -2.364145 28 1 0 -2.828162 0.811293 -3.913584 29 1 0 -1.622873 -2.765555 -2.004399 30 1 0 -3.423838 -1.636861 -3.914088 31 1 0 -4.797758 -0.115779 -2.869192 32 1 0 -1.471840 -0.791109 -0.807933 33 8 0 -1.515149 0.583835 -2.343422 34 8 0 0.242676 -0.669367 -1.718850 35 8 0 -1.199188 -2.045675 -3.906061 36 1 0 -0.329744 -2.479270 -3.774194 37 8 0 -4.116573 -2.644064 -2.224175 38 1 0 -4.023434 -3.464898 -2.732864 39 6 0 -3.240103 2.190328 -2.315679 40 8 0 -4.299536 2.633557 -2.996685 41 8 0 -2.678517 2.797598 -1.426943 42 6 0 1.969999 0.765466 -2.592990 43 6 0 2.709111 -0.549244 -0.664000 44 6 0 3.098181 -1.600610 -1.716757 45 6 0 2.089438 -1.652949 -2.904410 46 6 0 1.106522 -0.474882 -2.855403 47 1 0 2.823537 0.742143 -3.290314 48 1 0 3.097217 -2.567740 -1.193674 49 1 0 2.689240 -1.550878 -3.818258 50 1 0 0.536508 -0.365984 -3.777848 51 1 0 1.815270 -0.884986 -0.132075 52 8 0 2.442325 0.742515 -1.254474 53 8 0 3.759696 -0.349722 0.228016 54 8 0 4.366502 -1.302582 -2.273545 55 1 0 4.983960 -1.196559 -1.529021 56 8 0 1.326375 -2.860085 -2.943618 57 1 0 1.925407 -3.601717 -3.126823 58 6 0 1.266152 2.097616 -2.854094 59 8 0 1.710729 3.054059 -2.006494 60 8 0 0.470606 2.280788 -3.743061 61 6 0 1.091570 4.353556 -2.140580 62 1 0 1.293912 4.774991 -3.127392 63 1 0 0.011857 4.266481 -1.993822 64 1 0 1.543518 4.967706 -1.361817 65 6 0 4.550871 -0.858125 2.431817 66 6 0 5.724236 1.205918 2.569424 67 6 0 4.619550 1.972949 1.816269 68 6 0 3.267894 1.258359 1.998625 69 6 0 3.420171 -0.233033 1.622355 70 1 0 4.288057 -0.802143 3.498903 71 1 0 4.873894 1.969680 0.751856 72 1 0 2.959858 1.333787 3.046359 73 1 0 2.478716 -0.757681 1.821142 74 1 0 6.709721 1.598237 2.299853 75 8 0 5.779617 -0.167508 2.209478 76 8 0 5.449538 1.385922 3.940790 77 1 0 6.239309 1.145640 4.450675 78 8 0 4.603389 3.326431 2.214676 79 1 0 4.511830 3.332212 3.182959 80 8 0 2.217560 1.873760 1.247776 81 1 0 2.507110 1.912404 0.315659 82 6 0 4.769754 -2.334223 2.090388 83 8 0 5.804010 -2.827600 2.775681 84 8 0 4.066313 -2.979261 1.339146 85 6 0 6.107377 -4.218541 2.543938 86 1 0 6.339889 -4.384381 1.489456 87 1 0 6.974269 -4.430937 3.168240 88 1 0 5.259055 -4.844620 2.830830 89 6 0 -4.808012 3.932824 -2.622544 90 1 0 -4.035126 4.691772 -2.761961 91 1 0 -5.650711 4.113775 -3.288089 92 1 0 -5.131751 3.925208 -1.579141 93 19 0 -0.187448 1.791886 0.313966 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0704163 0.0371999 0.0350496 Leave Link 202 at Thu Oct 23 10:57:01 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9295.0358937763 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 10:57:01 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 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= 815 816 818 822 822 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 10:57:04 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 10:57:04 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_input0817-190058/Gau-87268.chk" B after Tr= -0.008533 0.010212 -0.005364 Rot= 1.000000 0.000287 0.000353 0.000013 Ang= 0.05 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.013730 -0.014873 0.007961 Rot= 1.000000 -0.000429 -0.000564 -0.000017 Ang= -0.08 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.01D-01 Max alpha theta= 6.798 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 10:57:08 2014, MaxMem= 1048576000 cpu: 33.6 (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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07523938879 DIIS: error= 1.88D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07523938879 IErMin= 1 ErrMin= 1.88D-04 ErrMax= 1.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-04 BMatP= 1.62D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.88D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 119.637 Goal= None Shift= 0.000 RMSDP=2.66D-05 MaxDP=3.06D-03 OVMax= 3.35D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.65D-05 CP: 1.00D+00 E= -3496.07527461844 Delta-E= -0.000035229656 Rises=F Damp=F DIIS: error= 3.81D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07527461844 IErMin= 1 ErrMin= 1.88D-04 ErrMax= 3.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-04 BMatP= 1.62D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.81D-03 Coeff-Com: 0.452D+00 0.548D+00 Coeff-En: 0.370D+00 0.630D+00 Coeff: 0.451D+00 0.549D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.62D-05 MaxDP=3.39D-03 DE=-3.52D-05 OVMax= 4.14D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.37D-05 CP: 1.00D+00 6.71D-01 E= -3496.07531961420 Delta-E= -0.000044995752 Rises=F Damp=F DIIS: error= 3.06D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07531961420 IErMin= 1 ErrMin= 1.88D-04 ErrMax= 3.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-05 BMatP= 1.23D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.06D-03 Coeff-Com: 0.203D-01 0.415D+00 0.565D+00 Coeff-En: 0.000D+00 0.378D+00 0.622D+00 Coeff: 0.202D-01 0.415D+00 0.565D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=7.55D-06 MaxDP=1.65D-03 DE=-4.50D-05 OVMax= 2.39D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.84D-06 CP: 1.00D+00 8.22D-01 5.81D-01 E= -3496.07536501892 Delta-E= -0.000045404722 Rises=F Damp=F DIIS: error= 6.10D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07536501892 IErMin= 4 ErrMin= 6.10D-05 ErrMax= 6.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-06 BMatP= 6.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.479D-02 0.248D+00 0.365D+00 0.392D+00 Coeff: -0.479D-02 0.248D+00 0.365D+00 0.392D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=3.61D-04 DE=-4.54D-05 OVMax= 5.12D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.78D-07 CP: 1.00D+00 8.22D-01 6.10D-01 4.15D-01 E= -3496.07536802491 Delta-E= -0.000003005991 Rises=F Damp=F DIIS: error= 7.91D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07536802491 IErMin= 5 ErrMin= 7.91D-06 ErrMax= 7.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-08 BMatP= 4.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-02 0.796D-01 0.118D+00 0.175D+00 0.631D+00 Coeff: -0.334D-02 0.796D-01 0.118D+00 0.175D+00 0.631D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=3.21D-07 MaxDP=4.70D-05 DE=-3.01D-06 OVMax= 6.81D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.03D-07 CP: 1.00D+00 8.23D-01 6.08D-01 4.51D-01 6.74D-01 E= -3496.07536807533 Delta-E= -0.000000050419 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07536807533 IErMin= 6 ErrMin= 1.50D-06 ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-09 BMatP= 6.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-02 0.273D-01 0.405D-01 0.668D-01 0.317D+00 0.550D+00 Coeff: -0.140D-02 0.273D-01 0.405D-01 0.668D-01 0.317D+00 0.550D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=9.57D-08 MaxDP=9.85D-06 DE=-5.04D-08 OVMax= 9.22D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 6.09D-08 CP: 1.00D+00 8.24D-01 6.08D-01 4.52D-01 7.34D-01 CP: 6.98D-01 E= -3496.07536808035 Delta-E= -0.000000005019 Rises=F Damp=F DIIS: error= 4.47D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07536808035 IErMin= 7 ErrMin= 4.47D-07 ErrMax= 4.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-10 BMatP= 5.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-03 0.380D-02 0.567D-02 0.115D-01 0.803D-01 0.274D+00 Coeff-Com: 0.625D+00 Coeff: -0.278D-03 0.380D-02 0.567D-02 0.115D-01 0.803D-01 0.274D+00 Coeff: 0.625D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=3.35D-08 MaxDP=3.94D-06 DE=-5.02D-09 OVMax= 5.82D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.60D-08 CP: 1.00D+00 8.24D-01 6.08D-01 4.52D-01 7.39D-01 CP: 7.49D-01 7.16D-01 E= -3496.07536808025 Delta-E= 0.000000000096 Rises=F Damp=F DIIS: error= 3.78D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -3496.07536808035 IErMin= 8 ErrMin= 3.78D-07 ErrMax= 3.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-10 BMatP= 5.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.441D-06-0.120D-02-0.176D-02-0.147D-02 0.103D-01 0.111D+00 Coeff-Com: 0.429D+00 0.455D+00 Coeff: 0.441D-06-0.120D-02-0.176D-02-0.147D-02 0.103D-01 0.111D+00 Coeff: 0.429D+00 0.455D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=2.27D-06 DE= 9.64D-11 OVMax= 3.19D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.32D-09 CP: 1.00D+00 8.24D-01 6.08D-01 4.52D-01 7.39D-01 CP: 7.60D-01 7.82D-01 5.23D-01 E= -3496.07536808034 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 8.38D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -3496.07536808035 IErMin= 9 ErrMin= 8.38D-08 ErrMax= 8.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 2.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-04-0.105D-02-0.156D-02-0.189D-02-0.808D-03 0.440D-01 Coeff-Com: 0.209D+00 0.277D+00 0.475D+00 Coeff: 0.210D-04-0.105D-02-0.156D-02-0.189D-02-0.808D-03 0.440D-01 Coeff: 0.209D+00 0.277D+00 0.475D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=4.27D-09 MaxDP=5.00D-07 DE=-8.73D-11 OVMax= 7.12D-07 SCF Done: E(RB3LYP) = -3496.07536808 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0075 KE= 3.470122305951D+03 PE=-2.676295722601D+04 EE= 1.050172365821D+04 Leave Link 502 at Thu Oct 23 11:01:26 2014, MaxMem= 1048576000 cpu: 2057.6 (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 11:01:27 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 11:01:27 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 11:02:57 2014, MaxMem= 1048576000 cpu: 717.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.02105431D+00-4.85573226D-01 9.36109603D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003810235 -0.001550199 -0.002080806 2 6 0.006603029 0.004229863 -0.002670285 3 6 0.000623142 0.000927586 -0.000900422 4 6 0.000624788 0.000058767 -0.000264918 5 6 -0.002488306 -0.000038232 0.000544457 6 1 -0.001169950 0.000251035 0.000763448 7 1 -0.000153085 -0.000468713 -0.000149204 8 1 -0.000876289 -0.000125186 -0.000064281 9 1 -0.000429358 -0.000530909 0.000657759 10 8 0.002644475 -0.002685008 0.003455426 11 8 -0.009836618 -0.006013285 -0.000122782 12 8 -0.001320685 -0.001098216 0.000912942 13 1 0.000830555 0.000508640 0.000067589 14 8 -0.000539111 0.000308078 -0.000405670 15 1 0.000299160 0.000421621 -0.000077637 16 6 -0.010766423 0.009236230 -0.003315281 17 8 0.004447443 -0.006521932 0.003511598 18 8 0.001123054 -0.004320329 0.007854077 19 6 -0.000826365 0.000496392 -0.000795273 20 1 0.000336647 0.000615525 0.000970923 21 1 0.000380766 0.000217066 -0.000280288 22 1 0.000266679 -0.000354437 -0.000004539 23 6 0.000832584 -0.000568661 -0.000328801 24 6 0.000080526 0.002751834 -0.000152843 25 6 -0.000764623 0.000085702 -0.001032881 26 6 -0.000829114 -0.001300473 0.000888825 27 6 0.005248863 0.002291464 0.001419230 28 1 -0.000016129 0.000812673 0.000005012 29 1 -0.000490313 0.000103943 0.000425161 30 1 -0.000984745 -0.000515492 -0.000073349 31 1 0.001304782 0.001007795 -0.002054223 32 1 -0.001298359 0.000225006 0.003041550 33 8 -0.000090775 -0.000869667 0.000968751 34 8 -0.001801952 -0.001453561 -0.000767737 35 8 0.000449030 -0.001212355 0.000167294 36 1 -0.000632018 -0.000596750 -0.000178484 37 8 0.000934343 0.000523204 -0.001613296 38 1 0.000387875 -0.000419324 0.000446385 39 6 -0.000204177 0.000074999 0.000596438 40 8 -0.000003144 -0.000072974 0.000716403 41 8 0.001484939 0.001015590 0.000330305 42 6 0.000137818 0.001470682 -0.000687072 43 6 0.000874244 0.001444889 0.000792712 44 6 -0.000422626 0.000483960 0.000209216 45 6 0.000408092 -0.000653914 -0.000075067 46 6 0.000802144 0.000316793 -0.001108029 47 1 0.000031044 -0.000449173 0.000405103 48 1 0.000676888 -0.000334714 -0.000638959 49 1 0.000036546 -0.000424589 -0.000149428 50 1 -0.000176900 -0.000334689 0.000268931 51 1 0.000624866 0.000107293 0.000004396 52 8 0.000581404 -0.000352073 0.003925330 53 8 0.000303452 -0.002954180 0.000509795 54 8 0.000113937 -0.000753432 -0.000137044 55 1 -0.000414267 0.000907517 0.000052287 56 8 -0.000802727 0.001541770 0.000617211 57 1 -0.000214823 0.000276941 -0.000313706 58 6 0.002205748 0.000985892 -0.001572735 59 8 -0.006249036 -0.002047000 0.003044853 60 8 0.001047489 0.000441378 -0.000536322 61 6 0.000917419 0.000864507 -0.001183652 62 1 -0.000339683 -0.000426895 -0.000178631 63 1 -0.000924982 0.000897417 -0.001046495 64 1 0.000180269 0.000101926 -0.000261576 65 6 0.001199982 -0.000042901 0.000869966 66 6 -0.000362296 -0.002178426 -0.001561442 67 6 0.000784166 0.001099729 0.000181654 68 6 -0.000493014 -0.000235922 -0.001552999 69 6 -0.000370866 0.003901454 -0.001640072 70 1 -0.000298250 -0.000288644 -0.000041592 71 1 0.000078341 -0.000176972 -0.000024437 72 1 -0.000458344 -0.000979005 -0.000115530 73 1 0.000158423 -0.001165791 -0.000346424 74 1 -0.000130936 0.000382495 0.000423799 75 8 -0.000166280 0.001775645 0.000274764 76 8 0.000387245 0.000740429 0.001534700 77 1 -0.000093498 -0.000605195 0.000368698 78 8 -0.002164929 0.000118541 -0.000708807 79 1 0.001397783 -0.000256535 0.000064843 80 8 0.005651625 0.000230851 0.000926168 81 1 0.003993492 -0.000740761 -0.001144278 82 6 -0.001221470 -0.000365465 -0.000024339 83 8 0.000673302 0.000143251 -0.000732196 84 8 0.000183363 -0.000118347 0.001163859 85 6 0.000077879 -0.000064044 0.000105673 86 1 0.000020087 -0.000049439 0.000008187 87 1 0.000036525 -0.000186788 -0.000046962 88 1 0.000004474 -0.000044229 -0.000019235 89 6 -0.000118920 -0.000000274 0.000020239 90 1 -0.000020931 0.000024392 -0.000004307 91 1 -0.000067764 0.000152815 0.000030417 92 1 0.000055816 0.000008539 -0.000003125 93 19 -0.005322700 0.002362988 -0.010358912 ------------------------------------------------------------------- Cartesian Forces: Max 0.010766423 RMS 0.001969550 Leave Link 716 at Thu Oct 23 11:02:57 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026797269 RMS 0.004292135 Search for a local minimum. Step number 9 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .42921D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 8 7 9 ITU= 0 -1 -1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.00302 0.00329 0.00499 0.00534 Eigenvalues --- 0.00539 0.00666 0.00769 0.00818 0.00829 Eigenvalues --- 0.00927 0.00942 0.01039 0.01147 0.01188 Eigenvalues --- 0.01228 0.01297 0.01383 0.01421 0.01449 Eigenvalues --- 0.01464 0.01501 0.01504 0.01508 0.01510 Eigenvalues --- 0.01531 0.01540 0.01556 0.01560 0.01570 Eigenvalues --- 0.01617 0.01628 0.01648 0.01686 0.01714 Eigenvalues --- 0.01737 0.01790 0.01821 0.01964 0.02104 Eigenvalues --- 0.02155 0.02217 0.02240 0.02363 0.02539 Eigenvalues --- 0.02749 0.02777 0.02840 0.02988 0.03217 Eigenvalues --- 0.03232 0.03248 0.03521 0.03628 0.03825 Eigenvalues --- 0.04242 0.04367 0.04375 0.04396 0.04505 Eigenvalues --- 0.04514 0.04614 0.04759 0.04776 0.04805 Eigenvalues --- 0.04867 0.04910 0.04955 0.04992 0.05006 Eigenvalues --- 0.05113 0.05210 0.05236 0.05273 0.05462 Eigenvalues --- 0.05487 0.05576 0.05635 0.05763 0.05914 Eigenvalues --- 0.05989 0.06270 0.06317 0.06474 0.06497 Eigenvalues --- 0.06633 0.06684 0.06769 0.06798 0.06935 Eigenvalues --- 0.07016 0.07059 0.07155 0.07225 0.07264 Eigenvalues --- 0.07358 0.07580 0.07772 0.07823 0.08109 Eigenvalues --- 0.08291 0.08491 0.08636 0.09173 0.09423 Eigenvalues --- 0.09785 0.09950 0.10234 0.10333 0.10352 Eigenvalues --- 0.10472 0.10640 0.10789 0.10802 0.10827 Eigenvalues --- 0.10860 0.11164 0.11266 0.11304 0.11814 Eigenvalues --- 0.12184 0.12761 0.13574 0.14092 0.14364 Eigenvalues --- 0.14870 0.15365 0.15539 0.15827 0.15939 Eigenvalues --- 0.15976 0.15990 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16043 0.16279 0.16432 0.16568 Eigenvalues --- 0.17048 0.17217 0.17733 0.17820 0.18452 Eigenvalues --- 0.18794 0.19034 0.19334 0.19681 0.19795 Eigenvalues --- 0.20056 0.20248 0.21644 0.22737 0.23591 Eigenvalues --- 0.23779 0.24040 0.24365 0.24752 0.24839 Eigenvalues --- 0.24935 0.24978 0.24993 0.24998 0.25000 Eigenvalues --- 0.25000 0.25066 0.25297 0.25474 0.25620 Eigenvalues --- 0.25727 0.26161 0.26210 0.26457 0.26575 Eigenvalues --- 0.26656 0.26738 0.26889 0.27154 0.27316 Eigenvalues --- 0.27849 0.28127 0.29157 0.29922 0.30757 Eigenvalues --- 0.30906 0.31152 0.31260 0.31300 0.31447 Eigenvalues --- 0.31467 0.31501 0.31530 0.31581 0.31616 Eigenvalues --- 0.31683 0.31734 0.31823 0.31892 0.31912 Eigenvalues --- 0.31940 0.32103 0.32572 0.33999 0.34137 Eigenvalues --- 0.34149 0.34227 0.34237 0.34240 0.34242 Eigenvalues --- 0.34246 0.34375 0.34428 0.34454 0.34460 Eigenvalues --- 0.35630 0.36020 0.38588 0.38712 0.38969 Eigenvalues --- 0.39938 0.40166 0.40604 0.40680 0.41375 Eigenvalues --- 0.41883 0.41917 0.42458 0.43174 0.43356 Eigenvalues --- 0.43372 0.43411 0.43493 0.43695 0.43959 Eigenvalues --- 0.44103 0.44212 0.44793 0.44919 0.45678 Eigenvalues --- 0.45879 0.46821 0.48146 0.49749 0.52473 Eigenvalues --- 0.53115 0.54444 0.54960 0.55761 0.57195 Eigenvalues --- 0.57425 0.57774 0.58019 0.58105 0.58160 Eigenvalues --- 0.58195 0.58206 0.68856 0.92512 0.97035 Eigenvalues --- 0.98070 0.98693 1.86447 RFO step: Lambda=-2.44426617D-02 EMin= 2.96077656D-03 Quartic linear search produced a step of -0.04482. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.467 Iteration 1 RMS(Cart)= 0.10807956 RMS(Int)= 0.00140771 Iteration 2 RMS(Cart)= 0.00423325 RMS(Int)= 0.00007261 Iteration 3 RMS(Cart)= 0.00000762 RMS(Int)= 0.00007258 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007258 ITry= 1 IFail=0 DXMaxC= 5.62D-01 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52157 -0.00121 0.00010 -0.00087 -0.00075 2.52082 R2 2.58425 0.01096 0.00020 0.00220 0.00241 2.58667 R3 2.85017 -0.00062 0.00012 -0.00133 -0.00121 2.84896 R4 2.88534 0.00325 0.00019 -0.00130 -0.00113 2.88421 R5 2.06258 -0.00001 0.00010 -0.00361 -0.00350 2.05908 R6 2.73510 0.01011 -0.00010 0.00746 0.00735 2.74245 R7 2.63790 0.00687 0.00012 0.00361 0.00372 2.64162 R8 2.90663 -0.00477 -0.00010 -0.00605 -0.00616 2.90047 R9 2.07376 -0.00006 0.00013 -0.00284 -0.00271 2.07105 R10 2.67477 0.00011 0.00000 0.00034 0.00034 2.67512 R11 2.85576 -0.00849 -0.00014 -0.00324 -0.00336 2.85240 R12 2.07648 0.00009 0.00013 -0.00285 -0.00273 2.07375 R13 2.70181 -0.00058 -0.00007 0.00211 0.00203 2.70384 R14 2.05236 -0.00019 0.00006 -0.00164 -0.00158 2.05078 R15 2.71415 0.00775 0.00026 -0.00170 -0.00144 2.71271 R16 1.83500 -0.00003 -0.00014 0.00344 0.00330 1.83830 R17 1.83342 -0.00022 -0.00013 0.00326 0.00313 1.83655 R18 2.52952 -0.00369 0.00008 -0.00065 -0.00057 2.52895 R19 2.30095 -0.00152 -0.00014 0.00110 0.00097 2.30191 R20 2.74154 -0.00016 -0.00022 0.00417 0.00394 2.74548 R21 2.06064 -0.00001 0.00001 -0.00010 -0.00009 2.06055 R22 2.05849 0.00001 0.00002 -0.00014 -0.00013 2.05836 R23 2.06493 -0.00017 0.00001 -0.00001 0.00000 2.06493 R24 2.92068 0.00506 0.00006 -0.00507 -0.00499 2.91569 R25 2.07533 0.00000 0.00013 -0.00327 -0.00314 2.07219 R26 2.68095 -0.00005 0.00001 -0.00317 -0.00318 2.67777 R27 2.89228 0.00109 0.00008 -0.00227 -0.00221 2.89008 R28 2.90182 0.00175 0.00022 0.00108 0.00130 2.90312 R29 2.06125 0.00256 0.00003 0.00473 0.00478 2.06604 R30 2.68043 -0.00285 -0.00017 0.00219 0.00200 2.68243 R31 2.64769 0.00036 -0.00002 0.00230 0.00228 2.64997 R32 2.95438 -0.00088 0.00005 -0.00363 -0.00358 2.95080 R33 2.07731 0.00009 0.00014 -0.00352 -0.00338 2.07392 R34 2.67385 0.00016 -0.00010 0.00303 0.00293 2.67678 R35 2.90863 0.00100 0.00030 -0.00593 -0.00563 2.90300 R36 2.07603 0.00018 0.00014 -0.00345 -0.00331 2.07272 R37 2.68346 -0.00132 -0.00001 -0.00101 -0.00101 2.68244 R38 2.06543 -0.00004 0.00015 -0.00335 -0.00320 2.06223 R39 5.84906 0.00090 0.00074 -0.00113 -0.00042 5.84863 R40 2.72265 0.00251 -0.00001 0.00255 0.00257 2.72522 R41 6.08689 -0.00237 0.00040 -0.00627 -0.00584 6.08105 R42 1.85283 -0.00032 -0.00012 0.00281 0.00269 1.85552 R43 1.83333 0.00016 -0.00011 0.00328 0.00317 1.83650 R44 2.52306 -0.00022 0.00012 -0.00333 -0.00321 2.51985 R45 2.29429 -0.00257 -0.00004 -0.00015 -0.00020 2.29410 R46 2.72974 0.00022 -0.00010 0.00261 0.00252 2.73225 R47 6.04938 -0.00446 0.00045 -0.05233 -0.05187 5.99751 R48 2.89869 0.00401 0.00016 -0.00316 -0.00297 2.89572 R49 2.08327 -0.00022 0.00013 -0.00321 -0.00308 2.08019 R50 2.68264 0.00799 -0.00002 0.00370 0.00369 2.68633 R51 2.88961 0.00306 0.00006 0.00007 0.00012 2.88973 R52 2.90615 -0.00056 0.00013 -0.00341 -0.00329 2.90287 R53 2.06544 -0.00054 0.00020 -0.00485 -0.00465 2.06080 R54 2.73095 0.00286 -0.00017 0.00587 0.00569 2.73664 R55 2.63156 0.00567 -0.00005 0.00175 0.00170 2.63326 R56 2.94629 -0.00148 0.00001 -0.00124 -0.00123 2.94506 R57 2.07780 -0.00001 0.00014 -0.00357 -0.00343 2.07437 R58 2.67746 -0.00021 -0.00005 0.00129 0.00123 2.67870 R59 2.90082 -0.00150 0.00015 -0.00441 -0.00425 2.89656 R60 2.07466 0.00010 0.00015 -0.00349 -0.00335 2.07131 R61 2.69972 -0.00100 -0.00008 0.00112 0.00105 2.70076 R62 2.05944 -0.00017 0.00018 -0.00469 -0.00451 2.05493 R63 2.72086 -0.00398 0.00001 -0.00302 -0.00301 2.71785 R64 1.83878 -0.00012 -0.00014 0.00368 0.00354 1.84233 R65 1.83452 -0.00028 -0.00012 0.00313 0.00301 1.83752 R66 2.55697 -0.00284 0.00002 -0.00149 -0.00146 2.55551 R67 2.28079 -0.00023 0.00000 -0.00020 -0.00019 2.28059 R68 2.73196 0.00100 -0.00013 0.00392 0.00380 2.73576 R69 6.14690 0.00242 0.00015 -0.01342 -0.01329 6.13361 R70 2.06348 -0.00006 0.00001 -0.00038 -0.00037 2.06311 R71 2.06569 0.00065 0.00001 -0.00011 -0.00010 2.06559 R72 2.05964 -0.00006 0.00002 -0.00044 -0.00042 2.05922 R73 6.40537 0.00062 -0.00022 0.00671 0.00648 6.41185 R74 2.88111 0.00213 0.00010 -0.00052 -0.00042 2.88068 R75 2.07945 0.00002 0.00013 -0.00315 -0.00302 2.07643 R76 2.69656 0.00050 0.00004 -0.00101 -0.00097 2.69558 R77 2.89279 0.00052 0.00013 -0.00243 -0.00230 2.89049 R78 2.91282 -0.00037 0.00023 -0.00461 -0.00438 2.90844 R79 2.06816 -0.00009 0.00011 -0.00275 -0.00264 2.06552 R80 2.68509 -0.00225 -0.00006 0.00190 0.00184 2.68693 R81 2.66479 0.00181 -0.00008 0.00296 0.00288 2.66767 R82 2.90973 -0.00039 0.00005 -0.00148 -0.00143 2.90830 R83 2.06809 0.00004 0.00013 -0.00304 -0.00291 2.06517 R84 2.66639 -0.00030 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-3.07292 0.00001 -0.00003 0.00638 0.00635 -3.06657 D268 1.14639 -0.00072 0.00002 -0.00212 -0.00210 1.14429 D269 -3.05404 -0.00031 0.00010 -0.00292 -0.00282 -3.05686 D270 -1.01751 0.00033 0.00002 0.00404 0.00407 -1.01344 D271 -3.07709 -0.00095 -0.00008 -0.00109 -0.00116 -3.07825 D272 -0.99433 -0.00054 0.00000 -0.00188 -0.00189 -0.99622 D273 1.04220 0.00010 -0.00008 0.00508 0.00500 1.04720 D274 -0.95853 0.00131 -0.00019 0.00901 0.00882 -0.94971 D275 1.20535 0.00067 -0.00024 0.01098 0.01074 1.21609 D276 -2.99549 0.00048 -0.00023 0.00894 0.00871 -2.98678 D277 -1.10826 -0.00257 0.00010 -0.00911 -0.00901 -1.11727 D278 0.95732 -0.00061 0.00016 -0.00502 -0.00487 0.95245 D279 3.07020 -0.00086 0.00021 -0.00363 -0.00342 3.06679 D280 3.09140 -0.00297 0.00008 -0.00975 -0.00967 3.08173 D281 -1.12621 -0.00102 0.00013 -0.00566 -0.00553 -1.13174 D282 0.98667 -0.00127 0.00018 -0.00426 -0.00408 0.98260 D283 1.07015 -0.00636 0.00011 -0.01423 -0.01411 1.05604 D284 3.13573 -0.00441 0.00017 -0.01014 -0.00997 3.12576 D285 -1.03457 -0.00466 0.00022 -0.00874 -0.00852 -1.04309 D286 0.95842 0.00002 -0.00017 0.00136 0.00119 0.95961 D287 -1.18931 -0.00012 -0.00016 0.00463 0.00446 -1.18485 D288 3.03350 -0.00126 -0.00020 0.00493 0.00473 3.03823 D289 3.13633 0.00001 0.00004 -0.00154 -0.00150 3.13483 D290 0.04129 -0.00014 -0.00002 -0.00089 -0.00091 0.04037 D291 1.04209 -0.00002 0.00004 -0.00101 -0.00097 1.04113 D292 3.12747 0.00000 0.00000 0.00010 0.00010 3.12757 D293 -1.06804 0.00005 -0.00005 0.00134 0.00129 -1.06675 Item Value Threshold Converged? Maximum Force 0.026797 0.000450 NO RMS Force 0.004292 0.000300 NO Maximum Displacement 0.562239 0.001800 NO RMS Displacement 0.110446 0.001200 NO Predicted change in Energy=-9.300702D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 11:02:57 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 -2.963553 -0.510273 2.276519 2 6 0 -3.824674 -0.910594 0.062504 3 6 0 -5.082881 -1.417621 0.762012 4 6 0 -4.694979 -2.248950 1.992551 5 6 0 -3.661008 -1.514119 2.810653 6 1 0 -5.603571 -2.072769 0.054354 7 1 0 -5.603701 -2.374690 2.594761 8 1 0 -3.518893 -1.764234 3.857057 9 1 0 -3.231385 -1.762018 -0.269689 10 8 0 -3.023898 -0.108940 0.969264 11 8 0 -4.141876 -0.026437 -0.972741 12 8 0 -5.883440 -0.335276 1.199718 13 1 0 -6.108738 0.187860 0.411122 14 8 0 -4.231770 -3.505597 1.489065 15 1 0 -4.030941 -4.086682 2.241743 16 6 0 -1.972613 0.393592 2.964950 17 8 0 -2.445384 1.313095 3.814627 18 8 0 -0.794166 0.377300 2.657032 19 6 0 -3.849124 1.358782 4.186370 20 1 0 -4.137670 0.455800 4.725194 21 1 0 -3.939409 2.226124 4.839064 22 1 0 -4.481424 1.476603 3.303005 23 6 0 -2.837673 0.851645 -2.821617 24 6 0 -1.185768 -0.644248 -1.805822 25 6 0 -1.796634 -1.826383 -2.573616 26 6 0 -3.322866 -1.593743 -2.807624 27 6 0 -3.849125 -0.220153 -2.364663 28 1 0 -2.825897 0.845047 -3.918088 29 1 0 -1.674636 -2.711863 -1.936836 30 1 0 -3.426924 -1.590268 -3.899509 31 1 0 -4.796803 -0.044843 -2.876599 32 1 0 -1.524588 -0.713212 -0.768639 33 8 0 -1.526609 0.629219 -2.332166 34 8 0 0.209360 -0.635992 -1.664374 35 8 0 -1.203882 -2.034439 -3.843186 36 1 0 -0.342769 -2.480802 -3.690316 37 8 0 -4.156162 -2.578573 -2.215447 38 1 0 -4.061689 -3.407224 -2.714321 39 6 0 -3.238510 2.251211 -2.353115 40 8 0 -4.291201 2.680245 -3.050151 41 8 0 -2.675056 2.874030 -1.476547 42 6 0 1.957478 0.755137 -2.576411 43 6 0 2.715358 -0.522269 -0.622776 44 6 0 3.070249 -1.600542 -1.657705 45 6 0 2.045291 -1.670300 -2.829619 46 6 0 1.079702 -0.480163 -2.803647 47 1 0 2.805939 0.702976 -3.275792 48 1 0 3.068495 -2.553552 -1.112967 49 1 0 2.636447 -1.598604 -3.749840 50 1 0 0.509572 -0.388403 -3.725069 51 1 0 1.831336 -0.833959 -0.065455 52 8 0 2.444575 0.759039 -1.240931 53 8 0 3.793943 -0.333827 0.239129 54 8 0 4.333704 -1.325923 -2.238728 55 1 0 4.963672 -1.203016 -1.504905 56 8 0 1.263601 -2.866762 -2.830605 57 1 0 1.848375 -3.624233 -3.003210 58 6 0 1.262033 2.082506 -2.881111 59 8 0 1.699193 3.062347 -2.057963 60 8 0 0.477150 2.235840 -3.784940 61 6 0 1.090613 4.362174 -2.247505 62 1 0 1.305651 4.744814 -3.247136 63 1 0 0.008898 4.287998 -2.109031 64 1 0 1.537860 5.003138 -1.488185 65 6 0 4.621840 -0.800142 2.443695 66 6 0 5.868871 1.224536 2.483530 67 6 0 4.778733 1.998826 1.721402 68 6 0 3.406609 1.341848 1.954199 69 6 0 3.496679 -0.163487 1.635950 70 1 0 4.386484 -0.697191 3.512046 71 1 0 5.011683 1.941773 0.655201 72 1 0 3.120515 1.467875 3.001677 73 1 0 2.544501 -0.647964 1.872952 74 1 0 6.860115 1.573019 2.182359 75 8 0 5.868271 -0.162482 2.170690 76 8 0 5.624236 1.474978 3.851098 77 1 0 6.413688 1.225544 4.360229 78 8 0 4.816513 3.367151 2.065316 79 1 0 4.751883 3.415070 3.036372 80 8 0 2.369368 1.962399 1.189869 81 1 0 2.649616 1.946895 0.252200 82 6 0 4.777538 -2.293816 2.153319 83 8 0 5.815180 -2.792660 2.827254 84 8 0 4.026512 -2.938017 1.448960 85 6 0 6.061660 -4.202960 2.642326 86 1 0 6.253074 -4.417442 1.588459 87 1 0 6.939691 -4.427055 3.246435 88 1 0 5.200430 -4.784860 2.979054 89 6 0 -4.795191 3.990974 -2.705976 90 1 0 -4.017027 4.741928 -2.857705 91 1 0 -5.634791 4.166100 -3.376762 92 1 0 -5.121882 4.006797 -1.663698 93 19 0 -0.222141 1.890756 0.281021 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0699860 0.0367243 0.0343076 Leave Link 202 at Thu Oct 23 11:02:57 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9252.0553196147 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 11:02:57 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= 9.85D-04 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= 811 815 815 816 816 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 11:03:00 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 11:03:00 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_input0817-190058/Gau-87268.chk" B after Tr= 0.001584 0.005207 0.007002 Rot= 1.000000 -0.000532 -0.000534 -0.000329 Ang= -0.09 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-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= -3495.84527313542 Leave Link 401 at Thu Oct 23 11:03:20 2014, MaxMem= 1048576000 cpu: 154.1 (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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.03781146090 DIIS: error= 1.86D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.03781146090 IErMin= 1 ErrMin= 1.86D-03 ErrMax= 1.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-02 BMatP= 2.26D-02 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.901 Goal= None Shift= 0.000 GapD= 0.901 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.94D-04 MaxDP=2.06D-02 OVMax= 3.12D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.94D-04 CP: 1.00D+00 E= -3496.07731466869 Delta-E= -0.039503207789 Rises=F Damp=F DIIS: error= 9.54D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07731466869 IErMin= 2 ErrMin= 9.54D-04 ErrMax= 9.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-03 BMatP= 2.26D-02 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.54D-03 Coeff-Com: 0.176D-01 0.982D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.175D-01 0.983D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=2.13D-02 DE=-3.95D-02 OVMax= 2.59D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.03D-04 CP: 9.99D-01 1.00D+00 E= -3496.07472451769 Delta-E= 0.002590151002 Rises=F Damp=F DIIS: error= 2.16D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07731466869 IErMin= 2 ErrMin= 9.54D-04 ErrMax= 2.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-03 BMatP= 1.46D-03 IDIUse=3 WtCom= 1.77D-01 WtEn= 8.23D-01 Coeff-Com: -0.483D-01 0.693D+00 0.355D+00 Coeff-En: 0.000D+00 0.720D+00 0.280D+00 Coeff: -0.856D-02 0.715D+00 0.293D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.79D-05 MaxDP=1.23D-02 DE= 2.59D-03 OVMax= 1.90D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.80D-05 CP: 1.00D+00 1.05D+00 4.81D-01 E= -3496.07864147737 Delta-E= -0.003916959684 Rises=F Damp=F DIIS: error= 1.85D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07864147737 IErMin= 4 ErrMin= 1.85D-04 ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-05 BMatP= 1.46D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03 Coeff-Com: -0.232D-01 0.267D+00 0.722D-01 0.684D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.232D-01 0.267D+00 0.721D-01 0.684D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=1.40D-03 DE=-3.92D-03 OVMax= 1.22D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.82D-06 CP: 1.00D+00 1.06D+00 4.14D-01 7.91D-01 E= -3496.07869418412 Delta-E= -0.000052706750 Rises=F Damp=F DIIS: error= 8.37D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07869418412 IErMin= 5 ErrMin= 8.37D-05 ErrMax= 8.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-05 BMatP= 7.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.656D-02 0.594D-01-0.101D-01 0.420D+00 0.537D+00 Coeff: -0.656D-02 0.594D-01-0.101D-01 0.420D+00 0.537D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.16D-06 MaxDP=6.89D-04 DE=-5.27D-05 OVMax= 6.97D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.64D-06 CP: 1.00D+00 1.06D+00 4.18D-01 9.01D-01 7.17D-01 E= -3496.07870597944 Delta-E= -0.000011795317 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07870597944 IErMin= 6 ErrMin= 1.66D-05 ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-07 BMatP= 1.60D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.883D-03 0.187D-02-0.115D-01 0.129D+00 0.240D+00 0.641D+00 Coeff: -0.883D-03 0.187D-02-0.115D-01 0.129D+00 0.240D+00 0.641D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=1.17D-04 DE=-1.18D-05 OVMax= 1.51D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.89D-07 CP: 1.00D+00 1.06D+00 4.20D-01 9.26D-01 7.51D-01 CP: 7.61D-01 E= -3496.07870648714 Delta-E= -0.000000507704 Rises=F Damp=F DIIS: error= 6.06D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07870648714 IErMin= 7 ErrMin= 6.06D-06 ErrMax= 6.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 6.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D-03-0.729D-02-0.531D-02 0.193D-01 0.658D-01 0.347D+00 Coeff-Com: 0.580D+00 Coeff: 0.357D-03-0.729D-02-0.531D-02 0.193D-01 0.658D-01 0.347D+00 Coeff: 0.580D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.95D-07 MaxDP=5.35D-05 DE=-5.08D-07 OVMax= 1.35D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.40D-07 CP: 1.00D+00 1.06D+00 4.20D-01 9.27D-01 7.66D-01 CP: 8.40D-01 7.11D-01 E= -3496.07870657932 Delta-E= -0.000000092179 Rises=F Damp=F DIIS: error= 3.02D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07870657932 IErMin= 8 ErrMin= 3.02D-06 ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-08 BMatP= 1.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.350D-03-0.513D-02-0.205D-02-0.346D-02 0.138D-01 0.149D+00 Coeff-Com: 0.379D+00 0.468D+00 Coeff: 0.350D-03-0.513D-02-0.205D-02-0.346D-02 0.138D-01 0.149D+00 Coeff: 0.379D+00 0.468D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.99D-07 MaxDP=2.19D-05 DE=-9.22D-08 OVMax= 5.19D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.37D-07 CP: 1.00D+00 1.06D+00 4.20D-01 9.28D-01 7.69D-01 CP: 8.52D-01 7.89D-01 6.54D-01 E= -3496.07870660302 Delta-E= -0.000000023701 Rises=F Damp=F DIIS: error= 8.09D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07870660302 IErMin= 9 ErrMin= 8.09D-07 ErrMax= 8.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-09 BMatP= 2.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-03-0.145D-02-0.171D-03-0.481D-02-0.356D-02 0.203D-01 Coeff-Com: 0.106D+00 0.252D+00 0.631D+00 Coeff: 0.120D-03-0.145D-02-0.171D-03-0.481D-02-0.356D-02 0.203D-01 Coeff: 0.106D+00 0.252D+00 0.631D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=7.41D-08 MaxDP=5.92D-06 DE=-2.37D-08 OVMax= 1.05D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.56D-08 CP: 1.00D+00 1.06D+00 4.20D-01 9.28D-01 7.71D-01 CP: 8.58D-01 8.03D-01 7.19D-01 7.56D-01 E= -3496.07870660398 Delta-E= -0.000000000957 Rises=F Damp=F DIIS: error= 3.10D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07870660398 IErMin=10 ErrMin= 3.10D-07 ErrMax= 3.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-10 BMatP= 2.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-04-0.501D-04 0.216D-03-0.224D-02-0.416D-02-0.110D-01 Coeff-Com: 0.443D-02 0.756D-01 0.381D+00 0.556D+00 Coeff: 0.171D-04-0.501D-04 0.216D-03-0.224D-02-0.416D-02-0.110D-01 Coeff: 0.443D-02 0.756D-01 0.381D+00 0.556D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.81D-08 MaxDP=2.64D-06 DE=-9.57D-10 OVMax= 5.18D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.75D-08 CP: 1.00D+00 1.06D+00 4.20D-01 9.28D-01 7.71D-01 CP: 8.59D-01 8.10D-01 7.44D-01 8.30D-01 7.21D-01 E= -3496.07870660491 Delta-E= -0.000000000928 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.07870660491 IErMin=11 ErrMin= 1.03D-07 ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-11 BMatP= 4.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-05 0.123D-03 0.138D-03-0.770D-03-0.198D-02-0.831D-02 Coeff-Com: -0.807D-02 0.174D-01 0.158D+00 0.318D+00 0.525D+00 Coeff: -0.251D-05 0.123D-03 0.138D-03-0.770D-03-0.198D-02-0.831D-02 Coeff: -0.807D-02 0.174D-01 0.158D+00 0.318D+00 0.525D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=9.75D-07 DE=-9.28D-10 OVMax= 2.77D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.82D-09 CP: 1.00D+00 1.06D+00 4.20D-01 9.29D-01 7.71D-01 CP: 8.59D-01 8.12D-01 7.46D-01 8.51D-01 7.37D-01 CP: 6.33D-01 E= -3496.07870660539 Delta-E= -0.000000000486 Rises=F Damp=F DIIS: error= 4.43D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.07870660539 IErMin=12 ErrMin= 4.43D-08 ErrMax= 4.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-12 BMatP= 5.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.350D-05 0.774D-04 0.516D-04-0.166D-03-0.626D-03-0.337D-02 Coeff-Com: -0.528D-02-0.371D-03 0.412D-01 0.112D+00 0.319D+00 0.538D+00 Coeff: -0.350D-05 0.774D-04 0.516D-04-0.166D-03-0.626D-03-0.337D-02 Coeff: -0.528D-02-0.371D-03 0.412D-01 0.112D+00 0.319D+00 0.538D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.58D-09 MaxDP=4.64D-07 DE=-4.86D-10 OVMax= 1.08D-06 SCF Done: E(RB3LYP) = -3496.07870661 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0075 KE= 3.470038394027D+03 PE=-2.667683150925D+04 EE= 1.045865908900D+04 Leave Link 502 at Thu Oct 23 11:09:07 2014, MaxMem= 1048576000 cpu: 2763.8 (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 11:09:07 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 11:09:07 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 11:10:36 2014, MaxMem= 1048576000 cpu: 706.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.04974636D+00-2.83001838D-01 6.87222112D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002123796 0.000419556 -0.003234384 2 6 0.002515007 0.000773495 0.000119948 3 6 0.000551167 0.000350611 -0.000142163 4 6 0.001190685 -0.000300288 0.000020659 5 6 -0.002143557 -0.000781364 0.000065514 6 1 -0.001419561 0.000144059 -0.000048458 7 1 -0.000849130 -0.000871886 0.000454059 8 1 -0.000664308 -0.000179982 0.000433715 9 1 0.000151186 -0.000732328 0.001202778 10 8 0.000183788 -0.000796770 -0.003310120 11 8 -0.005534130 0.000067195 0.002507905 12 8 -0.001866578 0.000090658 0.000035521 13 1 0.001352357 -0.000819868 0.001260224 14 8 -0.000364581 -0.000461593 0.000542131 15 1 -0.000064415 0.001779312 -0.001017044 16 6 -0.005686303 0.002149948 -0.001668297 17 8 0.003713837 -0.003544098 0.003254117 18 8 0.000159537 0.004754251 -0.000605004 19 6 0.000254135 0.000356782 -0.001584211 20 1 0.000525381 0.000451231 0.000772840 21 1 0.001089609 0.000535214 -0.000362057 22 1 0.000263469 -0.000544961 -0.000127842 23 6 0.001364288 -0.001639185 0.001723399 24 6 0.001362894 0.001872844 0.000620765 25 6 -0.000273620 0.000509796 -0.002339091 26 6 0.000248370 -0.001273120 -0.000470472 27 6 0.004719154 0.000168967 0.002695597 28 1 0.000618883 0.000532909 -0.001185479 29 1 -0.000079903 -0.000774056 0.000859946 30 1 -0.000849693 -0.000894647 -0.001215427 31 1 -0.000794776 0.000666522 -0.001049351 32 1 0.000531496 -0.000121760 0.000818715 33 8 0.001269929 0.000091624 0.000735334 34 8 -0.001210149 -0.000408223 0.000303772 35 8 -0.000206445 -0.001204907 0.000616033 36 1 -0.001859995 -0.000298244 0.000417318 37 8 0.000260720 -0.000981169 -0.003233918 38 1 0.000321357 0.001085782 0.001111884 39 6 0.000257778 -0.002272557 -0.000116728 40 8 -0.000809398 0.001944575 0.001351601 41 8 0.001513626 0.001998401 0.001404223 42 6 0.001113915 0.000584408 0.000097824 43 6 0.000944725 0.000213170 -0.000666183 44 6 0.000062827 0.001028525 -0.000558457 45 6 0.000625590 -0.001040878 0.000946112 46 6 0.000348662 0.000358207 0.000173539 47 1 0.000504341 -0.000413232 -0.000564923 48 1 0.000661469 -0.001446256 -0.000097599 49 1 0.000435996 -0.000631399 -0.001276227 50 1 -0.000602358 0.000147325 -0.001009522 51 1 -0.000961899 0.000053486 0.001150568 52 8 0.000650731 0.000072864 0.003848401 53 8 -0.000098186 -0.002226554 -0.002280972 54 8 0.001085188 -0.000981700 0.000252692 55 1 -0.001814655 0.000611459 -0.001067387 56 8 0.001017969 0.000095947 0.000510754 57 1 -0.000874003 0.001509008 -0.000010892 58 6 0.002944166 -0.000272746 -0.000640391 59 8 -0.006765218 -0.000757107 0.002884377 60 8 0.001031719 0.001393190 -0.000528687 61 6 0.001000366 0.000294523 -0.001011997 62 1 -0.000235320 -0.000542743 -0.000246336 63 1 -0.000948498 0.000795654 -0.001095762 64 1 0.000429701 -0.000057475 -0.000106433 65 6 0.001002825 0.000267523 -0.000717110 66 6 -0.001293585 -0.001660712 -0.001190138 67 6 0.000287306 0.001803970 0.000686072 68 6 -0.001489464 0.000597740 -0.001486991 69 6 -0.000674138 0.003813603 -0.001063159 70 1 -0.000869700 0.000034469 0.000807626 71 1 0.000359366 0.000206981 -0.001056473 72 1 -0.000961670 -0.000285024 0.000886954 73 1 -0.000898534 -0.001410222 0.000041065 74 1 0.000864678 0.000257142 0.000235591 75 8 0.000645909 0.002587170 0.001508557 76 8 0.002224293 -0.001353883 0.001660547 77 1 -0.001311568 -0.000188879 -0.000380566 78 8 -0.002037462 0.000316259 0.000495232 79 1 0.001354794 -0.000753038 -0.001674704 80 8 0.001615861 0.000942089 -0.000279844 81 1 0.000887510 -0.000353285 0.000822921 82 6 -0.001727365 0.001510376 -0.000129673 83 8 0.001138070 -0.002468535 -0.000986913 84 8 0.000887610 -0.000778250 0.001347827 85 6 -0.000057884 -0.000046493 0.000018658 86 1 0.000057353 -0.000031080 -0.000046804 87 1 0.000090490 0.000256723 0.000133034 88 1 -0.000041241 -0.000046838 0.000039778 89 6 -0.000175499 0.000266740 0.000132625 90 1 0.000042616 0.000030968 -0.000073769 91 1 -0.000018629 -0.000314422 -0.000193241 92 1 0.000004990 -0.000053427 0.000009060 93 19 -0.002330064 -0.003778067 0.000133387 ------------------------------------------------------------------- Cartesian Forces: Max 0.006765218 RMS 0.001396182 Leave Link 716 at Thu Oct 23 11:10:36 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009561191 RMS 0.001579562 Search for a local minimum. Step number 10 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15796D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 8 7 9 10 DE= -3.34D-03 DEPred=-9.30D-03 R= 3.59D-01 Trust test= 3.59D-01 RLast= 2.08D-01 DXMaxT set to 1.06D-01 ITU= 0 0 -1 -1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00297 0.00307 0.00327 0.00498 0.00528 Eigenvalues --- 0.00537 0.00613 0.00791 0.00823 0.00831 Eigenvalues --- 0.00927 0.00939 0.01039 0.01146 0.01190 Eigenvalues --- 0.01216 0.01298 0.01357 0.01440 0.01463 Eigenvalues --- 0.01501 0.01504 0.01508 0.01510 0.01518 Eigenvalues --- 0.01533 0.01540 0.01555 0.01566 0.01595 Eigenvalues --- 0.01617 0.01628 0.01653 0.01683 0.01714 Eigenvalues --- 0.01762 0.01811 0.01819 0.01974 0.02126 Eigenvalues --- 0.02181 0.02218 0.02240 0.02368 0.02584 Eigenvalues --- 0.02756 0.02781 0.02863 0.02993 0.03220 Eigenvalues --- 0.03265 0.03309 0.03520 0.03632 0.03829 Eigenvalues --- 0.04225 0.04360 0.04395 0.04436 0.04490 Eigenvalues --- 0.04522 0.04610 0.04792 0.04802 0.04810 Eigenvalues --- 0.04881 0.04917 0.04964 0.05006 0.05030 Eigenvalues --- 0.05131 0.05238 0.05271 0.05330 0.05475 Eigenvalues --- 0.05484 0.05627 0.05729 0.05919 0.05949 Eigenvalues --- 0.06034 0.06300 0.06310 0.06484 0.06496 Eigenvalues --- 0.06669 0.06713 0.06795 0.06845 0.06956 Eigenvalues --- 0.07022 0.07098 0.07168 0.07201 0.07246 Eigenvalues --- 0.07379 0.07567 0.07777 0.07827 0.08107 Eigenvalues --- 0.08289 0.08565 0.08671 0.09133 0.09411 Eigenvalues --- 0.09725 0.09932 0.10219 0.10346 0.10366 Eigenvalues --- 0.10537 0.10719 0.10767 0.10780 0.10800 Eigenvalues --- 0.10910 0.11175 0.11266 0.11299 0.11845 Eigenvalues --- 0.12173 0.12766 0.13577 0.14159 0.14647 Eigenvalues --- 0.14887 0.15368 0.15754 0.15927 0.15957 Eigenvalues --- 0.15983 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16040 0.16121 0.16354 0.16501 0.16709 Eigenvalues --- 0.17227 0.17332 0.17831 0.18054 0.18754 Eigenvalues --- 0.18957 0.19040 0.19656 0.19798 0.20006 Eigenvalues --- 0.20262 0.20377 0.21729 0.23311 0.23714 Eigenvalues --- 0.23825 0.24059 0.24310 0.24738 0.24871 Eigenvalues --- 0.24941 0.24980 0.24993 0.24998 0.25000 Eigenvalues --- 0.25001 0.25281 0.25454 0.25548 0.25710 Eigenvalues --- 0.26155 0.26200 0.26418 0.26486 0.26621 Eigenvalues --- 0.26735 0.26825 0.27023 0.27191 0.27701 Eigenvalues --- 0.28096 0.28955 0.29842 0.30283 0.30915 Eigenvalues --- 0.31028 0.31231 0.31276 0.31438 0.31465 Eigenvalues --- 0.31483 0.31515 0.31548 0.31595 0.31621 Eigenvalues --- 0.31690 0.31744 0.31839 0.31893 0.31912 Eigenvalues --- 0.31946 0.32105 0.33258 0.34013 0.34139 Eigenvalues --- 0.34166 0.34228 0.34237 0.34240 0.34242 Eigenvalues --- 0.34246 0.34376 0.34429 0.34455 0.34460 Eigenvalues --- 0.35985 0.36113 0.38584 0.38737 0.38986 Eigenvalues --- 0.39940 0.40212 0.40597 0.41186 0.41623 Eigenvalues --- 0.41850 0.41996 0.42498 0.43302 0.43361 Eigenvalues --- 0.43400 0.43425 0.43597 0.43649 0.43966 Eigenvalues --- 0.44128 0.44536 0.44888 0.45104 0.45678 Eigenvalues --- 0.45857 0.46928 0.48405 0.49980 0.52673 Eigenvalues --- 0.53137 0.54741 0.55045 0.55839 0.57240 Eigenvalues --- 0.57711 0.57978 0.58046 0.58109 0.58169 Eigenvalues --- 0.58207 0.58628 0.92269 0.97024 0.97894 Eigenvalues --- 0.98679 1.13567 2.01911 RFO step: Lambda=-6.27200597D-03 EMin= 2.97073936D-03 Quartic linear search produced a step of -0.26808. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.632 Iteration 1 RMS(Cart)= 0.08216815 RMS(Int)= 0.00080108 Iteration 2 RMS(Cart)= 0.00276419 RMS(Int)= 0.00004317 Iteration 3 RMS(Cart)= 0.00000325 RMS(Int)= 0.00004315 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004315 ITry= 1 IFail=0 DXMaxC= 4.07D-01 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52082 0.00384 0.00020 0.00229 0.00249 2.52331 R2 2.58667 -0.00448 -0.00065 0.00087 0.00022 2.58689 R3 2.84896 0.00257 0.00032 0.00257 0.00289 2.85185 R4 2.88421 0.00051 0.00030 0.00194 0.00224 2.88646 R5 2.05908 0.00029 0.00094 0.00084 0.00177 2.06085 R6 2.74245 -0.00460 -0.00197 0.00100 -0.00096 2.74149 R7 2.64162 -0.00448 -0.00100 -0.00100 -0.00200 2.63962 R8 2.90047 0.00018 0.00165 -0.00259 -0.00094 2.89953 R9 2.07105 0.00062 0.00073 0.00042 0.00115 2.07220 R10 2.67512 0.00014 -0.00009 0.00022 0.00013 2.67525 R11 2.85240 0.00212 0.00090 -0.00160 -0.00070 2.85169 R12 2.07375 0.00105 0.00073 0.00104 0.00178 2.07552 R13 2.70384 -0.00114 -0.00055 -0.00090 -0.00144 2.70240 R14 2.05078 0.00037 0.00042 0.00014 0.00056 2.05134 R15 2.71271 -0.00007 0.00039 0.00032 0.00070 2.71342 R16 1.83830 -0.00177 -0.00088 -0.00055 -0.00144 1.83686 R17 1.83655 -0.00186 -0.00084 -0.00091 -0.00175 1.83480 R18 2.52895 -0.00270 0.00015 -0.00418 -0.00403 2.52492 R19 2.30191 0.00024 -0.00026 0.00136 0.00111 2.30302 R20 2.74548 -0.00237 -0.00106 -0.00139 -0.00244 2.74304 R21 2.06055 -0.00014 0.00002 0.00020 0.00022 2.06077 R22 2.05836 0.00012 0.00003 0.00017 0.00021 2.05857 R23 2.06493 -0.00011 0.00000 -0.00010 -0.00010 2.06483 R24 2.91569 -0.00136 0.00134 -0.00092 0.00037 2.91606 R25 2.07219 0.00119 0.00084 0.00092 0.00176 2.07395 R26 2.67777 0.00058 0.00085 -0.00146 -0.00072 2.67704 R27 2.89008 0.00124 0.00059 0.00128 0.00182 2.89189 R28 2.90312 0.00291 -0.00035 0.00467 0.00438 2.90750 R29 2.06604 0.00025 -0.00128 0.00469 0.00341 2.06945 R30 2.68243 0.00050 -0.00054 0.00044 -0.00017 2.68226 R31 2.64997 0.00052 -0.00061 0.00045 -0.00020 2.64977 R32 2.95080 -0.00022 0.00096 -0.00157 -0.00057 2.95022 R33 2.07392 0.00112 0.00091 0.00070 0.00160 2.07553 R34 2.67678 -0.00157 -0.00079 0.00027 -0.00051 2.67627 R35 2.90300 0.00250 0.00151 0.00239 0.00388 2.90688 R36 2.07272 0.00129 0.00089 0.00138 0.00226 2.07499 R37 2.68244 -0.00130 0.00027 -0.00356 -0.00328 2.67916 R38 2.06223 0.00129 0.00086 0.00083 0.00168 2.06391 R39 5.84863 -0.00188 0.00011 -0.03459 -0.03445 5.81418 R40 2.72522 0.00179 -0.00069 0.00461 0.00392 2.72914 R41 6.08105 -0.00018 0.00157 -0.02851 -0.02698 6.05407 R42 1.85552 -0.00143 -0.00072 -0.00060 -0.00132 1.85419 R43 1.83650 -0.00147 -0.00085 -0.00057 -0.00142 1.83509 R44 2.51985 0.00072 0.00086 -0.00066 0.00020 2.52006 R45 2.29410 0.00065 0.00005 0.00009 0.00017 2.29427 R46 2.73225 -0.00005 -0.00067 0.00068 0.00000 2.73226 R47 5.99751 -0.00162 0.01390 -0.05701 -0.04302 5.95449 R48 2.89572 0.00190 0.00080 0.00154 0.00236 2.89808 R49 2.08019 0.00077 0.00083 0.00002 0.00084 2.08104 R50 2.68633 0.00074 -0.00099 0.00097 -0.00002 2.68631 R51 2.88973 0.00071 -0.00003 0.00010 0.00013 2.88986 R52 2.90287 0.00144 0.00088 0.00110 0.00198 2.90485 R53 2.06080 0.00135 0.00125 0.00158 0.00283 2.06363 R54 2.73664 -0.00200 -0.00153 -0.00109 -0.00261 2.73403 R55 2.63326 -0.00151 -0.00046 -0.00297 -0.00342 2.62984 R56 2.94506 -0.00044 0.00033 0.00006 0.00038 2.94544 R57 2.07437 0.00121 0.00092 0.00099 0.00191 2.07628 R58 2.67870 -0.00039 -0.00033 0.00020 -0.00013 2.67856 R59 2.89656 0.00065 0.00114 0.00135 0.00249 2.89905 R60 2.07131 0.00126 0.00090 0.00114 0.00204 2.07335 R61 2.70076 -0.00142 -0.00028 -0.00195 -0.00223 2.69853 R62 2.05493 0.00118 0.00121 0.00004 0.00125 2.05618 R63 2.71785 0.00007 0.00081 -0.00161 -0.00081 2.71704 R64 1.84233 -0.00190 -0.00095 -0.00062 -0.00157 1.84075 R65 1.83752 -0.00170 -0.00081 -0.00085 -0.00165 1.83587 R66 2.55551 -0.00135 0.00039 -0.00096 -0.00055 2.55496 R67 2.28059 -0.00010 0.00005 0.00035 0.00040 2.28100 R68 2.73576 -0.00039 -0.00102 0.00177 0.00080 2.73657 R69 6.13361 -0.00064 0.00356 -0.02235 -0.01880 6.11481 R70 2.06311 -0.00001 0.00010 -0.00019 -0.00009 2.06302 R71 2.06559 0.00047 0.00003 -0.00026 -0.00020 2.06539 R72 2.05922 0.00007 0.00011 -0.00021 -0.00010 2.05912 R73 6.41185 0.00129 -0.00174 0.02525 0.02348 6.43534 R74 2.88068 0.00151 0.00011 0.00288 0.00300 2.88368 R75 2.07643 0.00098 0.00081 0.00043 0.00124 2.07768 R76 2.69558 0.00076 0.00026 0.00016 0.00043 2.69601 R77 2.89049 0.00152 0.00062 0.00163 0.00224 2.89273 R78 2.90844 0.00161 0.00117 0.00063 0.00180 2.91024 R79 2.06552 0.00080 0.00071 0.00082 0.00152 2.06705 R80 2.68693 -0.00216 -0.00049 -0.00271 -0.00320 2.68373 R81 2.66767 0.00081 -0.00077 0.00246 0.00168 2.66935 R82 2.90830 0.00068 0.00038 0.00253 0.00291 2.91121 R83 2.06517 0.00110 0.00078 0.00101 0.00179 2.06696 R84 2.66714 -0.00073 -0.00020 -0.00111 -0.00131 2.66583 R85 2.91252 0.00139 0.00223 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0.00381 -3.05305 D270 -1.01344 -0.00014 -0.00109 0.00531 0.00422 -1.00923 D271 -3.07825 0.00002 0.00031 0.00447 0.00478 -3.07347 D272 -0.99622 -0.00029 0.00051 0.00154 0.00205 -0.99417 D273 1.04720 -0.00058 -0.00134 0.00379 0.00246 1.04966 D274 -0.94971 0.00096 -0.00236 0.01924 0.01688 -0.93283 D275 1.21609 0.00071 -0.00288 0.02199 0.01911 1.23520 D276 -2.98678 0.00058 -0.00234 0.01928 0.01695 -2.96983 D277 -1.11727 -0.00047 0.00241 -0.01480 -0.01239 -1.12965 D278 0.95245 -0.00012 0.00131 -0.01002 -0.00871 0.94374 D279 3.06679 -0.00010 0.00092 -0.00847 -0.00755 3.05924 D280 3.08173 -0.00076 0.00259 -0.01576 -0.01316 3.06856 D281 -1.13174 -0.00041 0.00148 -0.01097 -0.00949 -1.14123 D282 0.98260 -0.00039 0.00109 -0.00942 -0.00833 0.97427 D283 1.05604 -0.00159 0.00378 -0.01797 -0.01419 1.04185 D284 3.12576 -0.00124 0.00267 -0.01319 -0.01051 3.11525 D285 -1.04309 -0.00122 0.00228 -0.01164 -0.00935 -1.05244 D286 0.95961 0.00004 -0.00032 0.00541 0.00509 0.96470 D287 -1.18485 -0.00012 -0.00120 0.00509 0.00391 -1.18094 D288 3.03823 -0.00023 -0.00127 0.00732 0.00605 3.04428 D289 3.13483 0.00003 0.00040 -0.00061 -0.00021 3.13461 D290 0.04037 -0.00020 0.00024 -0.00255 -0.00230 0.03807 D291 1.04113 0.00012 0.00026 0.00036 0.00061 1.04174 D292 3.12757 0.00001 -0.00003 0.00029 0.00026 3.12784 D293 -1.06675 -0.00010 -0.00035 0.00029 -0.00006 -1.06681 Item Value Threshold Converged? Maximum Force 0.009561 0.000450 NO RMS Force 0.001580 0.000300 NO Maximum Displacement 0.407395 0.001800 NO RMS Displacement 0.082289 0.001200 NO Predicted change in Energy=-3.347512D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 11:10:36 2014, MaxMem= 1048576000 cpu: 2.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -3.085810 -0.435536 2.278291 2 6 0 -3.876771 -0.896546 0.051957 3 6 0 -5.146852 -1.412245 0.725784 4 6 0 -4.773250 -2.217431 1.977333 5 6 0 -3.776417 -1.447791 2.808726 6 1 0 -5.641078 -2.085632 0.015336 7 1 0 -5.693857 -2.356567 2.559940 8 1 0 -3.658994 -1.678626 3.862902 9 1 0 -3.258379 -1.745797 -0.240753 10 8 0 -3.117779 -0.059963 0.962284 11 8 0 -4.181539 -0.039001 -1.007697 12 8 0 -5.977455 -0.339088 1.128996 13 1 0 -6.182534 0.174416 0.329565 14 8 0 -4.270896 -3.469664 1.503418 15 1 0 -4.070924 -4.031221 2.269823 16 6 0 -2.128534 0.493536 2.983939 17 8 0 -2.616838 1.362032 3.874174 18 8 0 -0.965308 0.570657 2.628695 19 6 0 -4.003301 1.327920 4.302620 20 1 0 -4.216289 0.411929 4.854722 21 1 0 -4.111929 2.190532 4.958960 22 1 0 -4.678171 1.408528 3.447073 23 6 0 -2.783583 0.855803 -2.780988 24 6 0 -1.137618 -0.682348 -1.809145 25 6 0 -1.766638 -1.845496 -2.595691 26 6 0 -3.290699 -1.598808 -2.827427 27 6 0 -3.813892 -0.222037 -2.383590 28 1 0 -2.761555 0.899987 -3.877361 29 1 0 -1.653380 -2.740757 -1.969598 30 1 0 -3.394823 -1.594381 -3.920506 31 1 0 -4.735954 -0.031046 -2.936918 32 1 0 -1.461784 -0.778656 -0.767561 33 8 0 -1.476787 0.608055 -2.293396 34 8 0 0.259300 -0.683249 -1.687608 35 8 0 -1.179120 -2.049861 -3.867987 36 1 0 -0.326681 -2.512848 -3.720544 37 8 0 -4.127227 -2.582484 -2.242092 38 1 0 -4.028400 -3.410952 -2.738965 39 6 0 -3.183568 2.234997 -2.252093 40 8 0 -4.247580 2.690421 -2.914543 41 8 0 -2.610622 2.825571 -1.359384 42 6 0 1.991139 0.734879 -2.599514 43 6 0 2.766078 -0.565361 -0.671189 44 6 0 3.123353 -1.627390 -1.723505 45 6 0 2.088884 -1.687602 -2.887837 46 6 0 1.116290 -0.502332 -2.835887 47 1 0 2.835188 0.696510 -3.305794 48 1 0 3.136327 -2.588873 -1.191931 49 1 0 2.671276 -1.601734 -3.813702 50 1 0 0.535285 -0.400277 -3.750185 51 1 0 1.884536 -0.885848 -0.112001 52 8 0 2.484774 0.722921 -1.266494 53 8 0 3.842886 -0.375453 0.189689 54 8 0 4.378916 -1.333138 -2.311807 55 1 0 5.009811 -1.201340 -1.581437 56 8 0 1.313573 -2.886775 -2.895638 57 1 0 1.900384 -3.637342 -3.085680 58 6 0 1.285926 2.063175 -2.876832 59 8 0 1.708762 3.027450 -2.028681 60 8 0 0.506979 2.232738 -3.783179 61 6 0 1.091571 4.327212 -2.192296 62 1 0 1.291448 4.723822 -3.189572 63 1 0 0.012484 4.244526 -2.039683 64 1 0 1.547040 4.957883 -1.429329 65 6 0 4.630260 -0.778438 2.424416 66 6 0 5.878367 1.243487 2.441399 67 6 0 4.808577 2.001727 1.633731 68 6 0 3.427562 1.352763 1.845706 69 6 0 3.522194 -0.162567 1.575004 70 1 0 4.372693 -0.645126 3.484934 71 1 0 5.068910 1.918378 0.574649 72 1 0 3.110435 1.506650 2.881253 73 1 0 2.563964 -0.641217 1.805569 74 1 0 6.878254 1.584933 2.158356 75 8 0 5.882953 -0.148664 2.160744 76 8 0 5.603101 1.522618 3.798469 77 1 0 6.376916 1.276119 4.331184 78 8 0 4.838100 3.377478 1.944372 79 1 0 4.764401 3.446675 2.912703 80 8 0 2.418266 1.956551 1.034137 81 1 0 2.727779 1.908922 0.107081 82 6 0 4.788666 -2.281568 2.182006 83 8 0 5.826712 -2.759894 2.871468 84 8 0 4.041176 -2.950119 1.497097 85 6 0 6.074669 -4.175040 2.731652 86 1 0 6.267363 -4.422938 1.685362 87 1 0 6.952668 -4.377054 3.343672 88 1 0 5.214019 -4.747016 3.086436 89 6 0 -4.750166 3.984332 -2.509973 90 1 0 -3.977040 4.743951 -2.643354 91 1 0 -5.600321 4.181485 -3.161177 92 1 0 -5.061023 3.956532 -1.463149 93 19 0 -0.149589 1.786456 0.311616 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0697057 0.0365191 0.0341246 Leave Link 202 at Thu Oct 23 11:10:36 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9243.5800474566 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 11:10:36 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= 1.00D-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= 816 816 821 823 823 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 11:10:39 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 11:10:39 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_input0817-190058/Gau-87268.chk" B after Tr= 0.002716 -0.001544 -0.006637 Rot= 0.999999 0.001215 0.000230 0.000662 Ang= 0.16 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-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= -3495.85050903770 Leave Link 401 at Thu Oct 23 11:10:59 2014, MaxMem= 1048576000 cpu: 153.5 (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= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.05733644268 DIIS: error= 2.17D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.05733644268 IErMin= 1 ErrMin= 2.17D-03 ErrMax= 2.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-02 BMatP= 1.30D-02 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.17D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.896 Goal= None Shift= 0.000 GapD= 0.896 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.35D-04 MaxDP=2.14D-02 OVMax= 2.76D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.35D-04 CP: 1.00D+00 E= -3496.08100569587 Delta-E= -0.023669253189 Rises=F Damp=F DIIS: error= 3.37D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.08100569587 IErMin= 2 ErrMin= 3.37D-04 ErrMax= 3.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-04 BMatP= 1.30D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.37D-03 Coeff-Com: -0.355D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.353D-01 0.104D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.78D-05 MaxDP=6.07D-03 DE=-2.37D-02 OVMax= 1.16D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 5.72D-05 CP: 1.00D+00 1.04D+00 E= -3496.08066592274 Delta-E= 0.000339773131 Rises=F Damp=F DIIS: error= 7.71D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.08100569587 IErMin= 2 ErrMin= 3.37D-04 ErrMax= 7.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-03 BMatP= 3.94D-04 IDIUse=3 WtCom= 2.65D-01 WtEn= 7.35D-01 Coeff-Com: -0.463D-01 0.674D+00 0.372D+00 Coeff-En: 0.000D+00 0.647D+00 0.353D+00 Coeff: -0.123D-01 0.654D+00 0.358D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=3.51D-05 MaxDP=5.13D-03 DE= 3.40D-04 OVMax= 8.92D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.38D-05 CP: 1.00D+00 1.06D+00 4.45D-01 E= -3496.08144729621 Delta-E= -0.000781373466 Rises=F Damp=F DIIS: error= 1.53D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.08144729621 IErMin= 4 ErrMin= 1.53D-04 ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-05 BMatP= 3.94D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 Coeff-Com: -0.205D-01 0.236D+00 0.192D+00 0.593D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.205D-01 0.236D+00 0.192D+00 0.593D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=7.72D-06 MaxDP=1.35D-03 DE=-7.81D-04 OVMax= 2.30D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.25D-06 CP: 1.00D+00 1.07D+00 4.65D-01 6.98D-01 E= -3496.08146865672 Delta-E= -0.000021360511 Rises=F Damp=F DIIS: error= 7.01D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.08146865672 IErMin= 5 ErrMin= 7.01D-05 ErrMax= 7.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.17D-06 BMatP= 3.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.684D-02 0.640D-01 0.732D-01 0.385D+00 0.485D+00 Coeff: -0.684D-02 0.640D-01 0.732D-01 0.385D+00 0.485D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=3.18D-06 MaxDP=4.36D-04 DE=-2.14D-05 OVMax= 6.94D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 1.07D+00 4.74D-01 7.76D-01 6.25D-01 E= -3496.08147547105 Delta-E= -0.000006814327 Rises=F Damp=F DIIS: error= 9.04D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.08147547105 IErMin= 6 ErrMin= 9.04D-06 ErrMax= 9.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-07 BMatP= 9.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.756D-03 0.143D-02 0.106D-01 0.103D+00 0.203D+00 0.683D+00 Coeff: -0.756D-03 0.143D-02 0.106D-01 0.103D+00 0.203D+00 0.683D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=8.25D-07 MaxDP=6.09D-05 DE=-6.81D-06 OVMax= 1.56D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.02D-07 CP: 1.00D+00 1.07D+00 4.77D-01 7.95D-01 6.61D-01 CP: 7.72D-01 E= -3496.08147564416 Delta-E= -0.000000173115 Rises=F Damp=F DIIS: error= 5.70D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.08147564416 IErMin= 7 ErrMin= 5.70D-06 ErrMax= 5.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-08 BMatP= 2.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-03-0.650D-02-0.160D-02 0.208D-01 0.698D-01 0.404D+00 Coeff-Com: 0.513D+00 Coeff: 0.291D-03-0.650D-02-0.160D-02 0.208D-01 0.698D-01 0.404D+00 Coeff: 0.513D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=3.57D-07 MaxDP=4.24D-05 DE=-1.73D-07 OVMax= 1.12D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.16D-07 CP: 1.00D+00 1.07D+00 4.77D-01 7.96D-01 6.69D-01 CP: 8.35D-01 5.76D-01 E= -3496.08147570142 Delta-E= -0.000000057262 Rises=F Damp=F DIIS: error= 2.16D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.08147570142 IErMin= 8 ErrMin= 2.16D-06 ErrMax= 2.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-09 BMatP= 7.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-03-0.432D-02-0.219D-02 0.152D-02 0.214D-01 0.174D+00 Coeff-Com: 0.317D+00 0.492D+00 Coeff: 0.264D-03-0.432D-02-0.219D-02 0.152D-02 0.214D-01 0.174D+00 Coeff: 0.317D+00 0.492D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=1.46D-05 DE=-5.73D-08 OVMax= 4.23D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.33D-08 CP: 1.00D+00 1.07D+00 4.77D-01 7.97D-01 6.72D-01 CP: 8.43D-01 6.41D-01 6.31D-01 E= -3496.08147570867 Delta-E= -0.000000007247 Rises=F Damp=F DIIS: error= 4.95D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.08147570867 IErMin= 9 ErrMin= 4.95D-07 ErrMax= 4.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-10 BMatP= 8.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.941D-04-0.125D-02-0.888D-03-0.270D-02-0.226D-05 0.264D-01 Coeff-Com: 0.892D-01 0.272D+00 0.617D+00 Coeff: 0.941D-04-0.125D-02-0.888D-03-0.270D-02-0.226D-05 0.264D-01 Coeff: 0.892D-01 0.272D+00 0.617D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=4.12D-08 MaxDP=3.12D-06 DE=-7.25D-09 OVMax= 8.68D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.99D-08 CP: 1.00D+00 1.07D+00 4.77D-01 7.97D-01 6.72D-01 CP: 8.47D-01 6.53D-01 7.02D-01 7.55D-01 E= -3496.08147570932 Delta-E= -0.000000000653 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.08147570932 IErMin=10 ErrMin= 2.00D-07 ErrMax= 2.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 8.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-04-0.187D-03-0.221D-03-0.154D-02-0.214D-02-0.421D-02 Coeff-Com: 0.144D-01 0.919D-01 0.339D+00 0.563D+00 Coeff: 0.215D-04-0.187D-03-0.221D-03-0.154D-02-0.214D-02-0.421D-02 Coeff: 0.144D-01 0.919D-01 0.339D+00 0.563D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.56D-08 MaxDP=1.29D-06 DE=-6.53D-10 OVMax= 1.69D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.63D-09 CP: 1.00D+00 1.07D+00 4.77D-01 7.97D-01 6.72D-01 CP: 8.47D-01 6.57D-01 7.23D-01 8.13D-01 6.83D-01 E= -3496.08147570938 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 8.90D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.08147570938 IErMin=11 ErrMin= 8.90D-08 ErrMax= 8.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-11 BMatP= 1.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-06 0.608D-04-0.165D-04-0.603D-03-0.138D-02-0.636D-02 Coeff-Com: -0.306D-02 0.207D-01 0.131D+00 0.352D+00 0.508D+00 Coeff: 0.318D-06 0.608D-04-0.165D-04-0.603D-03-0.138D-02-0.636D-02 Coeff: -0.306D-02 0.207D-01 0.131D+00 0.352D+00 0.508D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=5.73D-09 MaxDP=5.82D-07 DE=-5.82D-11 OVMax= 1.04D-06 SCF Done: E(RB3LYP) = -3496.08147571 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0075 KE= 3.470047968637D+03 PE=-2.665994528474D+04 EE= 1.045023579294D+04 Leave Link 502 at Thu Oct 23 11:16:18 2014, MaxMem= 1048576000 cpu: 2541.8 (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 11:16:18 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 11:16:18 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 11:17:46 2014, MaxMem= 1048576000 cpu: 700.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-9.42210606D-01-4.69602901D-01 7.90559988D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002755583 -0.000191459 -0.002797518 2 6 0.003404634 0.001660255 0.000139875 3 6 0.000207948 0.000315615 -0.000281654 4 6 0.000353459 -0.000062654 0.000053362 5 6 -0.002056780 -0.000360150 0.000578786 6 1 -0.000877808 0.000173490 0.000051027 7 1 -0.000381089 -0.000587855 0.000164876 8 1 -0.000614942 -0.000238084 0.000053191 9 1 0.000264584 -0.000288837 0.000223591 10 8 0.001194763 -0.001877687 -0.001057874 11 8 -0.006028063 -0.001883985 0.001529041 12 8 -0.001054460 -0.000377700 0.000172921 13 1 0.001007715 -0.000269156 0.000731833 14 8 -0.000147754 -0.000467060 0.000143455 15 1 0.000137746 0.000958468 -0.000510547 16 6 -0.007205085 0.006420112 -0.006014013 17 8 0.003316406 -0.005425879 0.004331293 18 8 0.002033524 0.001656753 0.000867818 19 6 0.000183827 0.000811446 -0.001427513 20 1 0.000430541 0.000525025 0.000872438 21 1 0.000586769 0.000399968 -0.000358867 22 1 0.000357171 -0.000387838 -0.000083724 23 6 0.000573816 -0.001663766 0.000112115 24 6 0.000517741 0.002163430 0.000386423 25 6 -0.000110243 0.000107829 -0.001374167 26 6 0.000973791 -0.000727345 -0.000980425 27 6 0.003211070 0.000910408 0.002748377 28 1 0.000897651 0.000423896 -0.000646977 29 1 -0.000281124 -0.000251149 0.000792639 30 1 -0.000278243 -0.000277396 -0.000536708 31 1 -0.000288715 0.000983979 -0.000307731 32 1 -0.000615645 -0.000183958 0.000888360 33 8 0.001253248 -0.000814144 0.000719706 34 8 -0.000821602 -0.000947449 -0.000485577 35 8 0.000052049 -0.000812395 0.000746045 36 1 -0.000940522 0.000178058 0.000142516 37 8 -0.000504925 -0.000459084 -0.001693021 38 1 0.000350613 0.000607884 0.000638890 39 6 -0.000216888 -0.000867802 0.000359755 40 8 -0.000545109 0.001078812 0.000737757 41 8 0.001945033 0.001404793 0.000921228 42 6 0.000087948 0.000972431 -0.000113453 43 6 0.000416588 0.000660715 -0.000124417 44 6 0.000227242 0.001434678 0.000030074 45 6 -0.000072051 -0.000738358 0.000510490 46 6 0.000500175 0.000225083 0.000436504 47 1 0.000130556 -0.000398213 -0.000305863 48 1 0.000370799 -0.000970325 -0.000311569 49 1 0.000127045 -0.000484999 -0.000603844 50 1 -0.000373916 -0.000092627 -0.000584913 51 1 -0.000024994 -0.000634988 0.000111334 52 8 0.000667563 -0.002389568 -0.002176264 53 8 0.000207655 -0.003884969 -0.001367927 54 8 0.000550702 -0.000694422 0.000250998 55 1 -0.000896692 0.000567075 -0.000678642 56 8 0.000312635 0.000100402 0.000587030 57 1 -0.000525589 0.000733951 -0.000136540 58 6 0.002730500 0.000924869 -0.001166555 59 8 -0.006363686 -0.001416909 0.002379271 60 8 0.000871759 0.000636690 -0.000367026 61 6 0.001148239 0.000100369 -0.000864935 62 1 -0.000182933 -0.000519217 -0.000208173 63 1 -0.000910580 0.000828138 -0.000943463 64 1 0.000230272 0.000025685 -0.000139319 65 6 0.000857773 0.000044887 -0.000564021 66 6 -0.000544385 -0.000779973 -0.000793035 67 6 0.000283722 0.000872198 0.000812521 68 6 -0.000815862 0.001068513 -0.000307760 69 6 0.000175039 0.003556473 -0.000486357 70 1 -0.000887348 0.000122522 0.000388787 71 1 0.000256966 0.000077297 -0.000493765 72 1 -0.000336224 -0.000083786 0.000718351 73 1 -0.000115168 -0.001119455 0.000318040 74 1 0.000378774 0.000081442 0.000154253 75 8 0.000132008 0.001634955 0.001116716 76 8 0.001033903 -0.000653907 0.000784088 77 1 -0.000656514 -0.000262583 -0.000197233 78 8 -0.001655143 0.000219314 0.000215962 79 1 0.001148181 -0.000475002 -0.000819243 80 8 0.004221021 0.001079572 0.005333839 81 1 -0.001433377 0.000642733 0.000162634 82 6 -0.000830482 0.000622044 -0.000565546 83 8 0.000832369 -0.001388224 -0.000694777 84 8 0.000127731 0.000124491 0.001219537 85 6 -0.000130743 0.000188855 0.000030917 86 1 0.000048204 -0.000036803 -0.000030506 87 1 0.000043076 0.000110523 0.000060705 88 1 -0.000026072 -0.000058760 0.000026697 89 6 -0.000032840 -0.000073597 0.000066756 90 1 0.000022560 0.000040531 -0.000043844 91 1 -0.000012108 -0.000153895 -0.000110394 92 1 0.000031275 -0.000031587 0.000009684 93 19 -0.004386257 -0.001711661 -0.001076808 ------------------------------------------------------------------- Cartesian Forces: Max 0.007205085 RMS 0.001422095 Leave Link 716 at Thu Oct 23 11:17:46 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 0.021931605 RMS 0.001974657 Search for a local minimum. Step number 11 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19747D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 10 11 DE= -2.77D-03 DEPred=-3.35D-03 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 1.7838D-01 1.1151D+00 Trust test= 8.27D-01 RLast= 3.72D-01 DXMaxT set to 1.78D-01 ITU= 1 0 0 -1 -1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00307 0.00314 0.00357 0.00510 Eigenvalues --- 0.00550 0.00596 0.00772 0.00820 0.00833 Eigenvalues --- 0.00927 0.00940 0.01037 0.01142 0.01183 Eigenvalues --- 0.01215 0.01324 0.01344 0.01456 0.01465 Eigenvalues --- 0.01501 0.01504 0.01508 0.01510 0.01532 Eigenvalues --- 0.01535 0.01546 0.01564 0.01596 0.01608 Eigenvalues --- 0.01619 0.01655 0.01665 0.01713 0.01737 Eigenvalues --- 0.01785 0.01801 0.01831 0.02112 0.02171 Eigenvalues --- 0.02217 0.02240 0.02346 0.02448 0.02596 Eigenvalues --- 0.02750 0.02772 0.02867 0.03002 0.03212 Eigenvalues --- 0.03264 0.03434 0.03503 0.03839 0.03865 Eigenvalues --- 0.04214 0.04347 0.04365 0.04440 0.04500 Eigenvalues --- 0.04534 0.04593 0.04758 0.04797 0.04828 Eigenvalues --- 0.04884 0.04918 0.05002 0.05010 0.05033 Eigenvalues --- 0.05133 0.05238 0.05276 0.05442 0.05473 Eigenvalues --- 0.05487 0.05647 0.05735 0.05866 0.05898 Eigenvalues --- 0.06011 0.06263 0.06340 0.06510 0.06530 Eigenvalues --- 0.06660 0.06704 0.06841 0.06963 0.07002 Eigenvalues --- 0.07075 0.07145 0.07192 0.07247 0.07365 Eigenvalues --- 0.07380 0.07590 0.07822 0.07906 0.08120 Eigenvalues --- 0.08308 0.08456 0.08617 0.09145 0.09592 Eigenvalues --- 0.09803 0.09912 0.10204 0.10343 0.10365 Eigenvalues --- 0.10554 0.10705 0.10777 0.10791 0.10822 Eigenvalues --- 0.10875 0.11258 0.11309 0.11808 0.12033 Eigenvalues --- 0.12482 0.12777 0.13801 0.14116 0.14780 Eigenvalues --- 0.14936 0.15326 0.15776 0.15940 0.15975 Eigenvalues --- 0.15982 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16010 Eigenvalues --- 0.16042 0.16120 0.16373 0.16775 0.17023 Eigenvalues --- 0.17336 0.17699 0.18007 0.18225 0.18755 Eigenvalues --- 0.18908 0.19577 0.19758 0.19781 0.19951 Eigenvalues --- 0.20235 0.20832 0.21618 0.23416 0.23784 Eigenvalues --- 0.23927 0.24182 0.24530 0.24837 0.24934 Eigenvalues --- 0.24977 0.24991 0.24996 0.25000 0.25001 Eigenvalues --- 0.25270 0.25351 0.25520 0.25585 0.25835 Eigenvalues --- 0.26108 0.26180 0.26496 0.26586 0.26661 Eigenvalues --- 0.26752 0.26817 0.27124 0.27241 0.27957 Eigenvalues --- 0.28106 0.29145 0.29921 0.30796 0.30911 Eigenvalues --- 0.31159 0.31286 0.31311 0.31447 0.31466 Eigenvalues --- 0.31500 0.31530 0.31581 0.31616 0.31683 Eigenvalues --- 0.31733 0.31824 0.31892 0.31910 0.31940 Eigenvalues --- 0.32103 0.32497 0.33997 0.34136 0.34149 Eigenvalues --- 0.34227 0.34237 0.34240 0.34242 0.34246 Eigenvalues --- 0.34376 0.34427 0.34454 0.34460 0.35661 Eigenvalues --- 0.35960 0.37685 0.38543 0.38907 0.39011 Eigenvalues --- 0.39947 0.40195 0.41004 0.41496 0.41845 Eigenvalues --- 0.41907 0.42317 0.42954 0.43338 0.43367 Eigenvalues --- 0.43408 0.43512 0.43650 0.43962 0.44118 Eigenvalues --- 0.44387 0.44815 0.44880 0.45677 0.45800 Eigenvalues --- 0.46891 0.48240 0.49704 0.52559 0.53092 Eigenvalues --- 0.54225 0.54724 0.55484 0.56114 0.57601 Eigenvalues --- 0.57821 0.58014 0.58084 0.58126 0.58172 Eigenvalues --- 0.58207 0.62290 0.92217 0.97008 0.97586 Eigenvalues --- 0.98663 1.00587 2.20316 RFO step: Lambda=-9.81644845D-03 EMin= 2.29494256D-03 Quartic linear search produced a step of 0.16613. Maximum step size ( 0.178) exceeded in Quadratic search. -- Step size scaled by 0.673 Iteration 1 RMS(Cart)= 0.09811927 RMS(Int)= 0.00126075 Iteration 2 RMS(Cart)= 0.00379867 RMS(Int)= 0.00010809 Iteration 3 RMS(Cart)= 0.00000697 RMS(Int)= 0.00010804 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010804 ITry= 1 IFail=0 DXMaxC= 4.55D-01 DCOld= 1.00D+10 DXMaxT= 1.78D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52331 0.00336 0.00041 0.00537 0.00579 2.52910 R2 2.58689 -0.00484 0.00004 -0.00135 -0.00129 2.58560 R3 2.85185 0.00144 0.00048 0.00485 0.00533 2.85719 R4 2.88646 0.00000 0.00037 0.00320 0.00353 2.88999 R5 2.06085 0.00031 0.00029 0.00193 0.00222 2.06308 R6 2.74149 -0.00340 -0.00016 -0.00170 -0.00185 2.73965 R7 2.63962 -0.00378 -0.00033 -0.00506 -0.00539 2.63424 R8 2.89953 -0.00014 -0.00016 -0.00399 -0.00416 2.89537 R9 2.07220 0.00025 0.00019 0.00092 0.00111 2.07331 R10 2.67525 -0.00020 0.00002 0.00001 0.00003 2.67528 R11 2.85169 0.00153 -0.00012 -0.00135 -0.00147 2.85023 R12 2.07552 0.00048 0.00029 0.00224 0.00253 2.07806 R13 2.70240 -0.00032 -0.00024 -0.00196 -0.00220 2.70020 R14 2.05134 0.00004 0.00009 0.00037 0.00046 2.05180 R15 2.71342 -0.00188 0.00012 0.00022 0.00033 2.71375 R16 1.83686 -0.00096 -0.00024 -0.00179 -0.00203 1.83484 R17 1.83480 -0.00093 -0.00029 -0.00234 -0.00263 1.83217 R18 2.52492 -0.00220 -0.00067 -0.00918 -0.00985 2.51507 R19 2.30302 0.00179 0.00018 0.00276 0.00295 2.30597 R20 2.74304 -0.00182 -0.00041 -0.00364 -0.00405 2.73899 R21 2.06077 -0.00009 0.00004 0.00006 0.00010 2.06087 R22 2.05857 0.00004 0.00003 0.00021 0.00024 2.05881 R23 2.06483 -0.00018 -0.00002 -0.00048 -0.00049 2.06434 R24 2.91606 -0.00162 0.00006 -0.00091 -0.00085 2.91521 R25 2.07395 0.00068 0.00029 0.00243 0.00273 2.07667 R26 2.67704 0.00039 -0.00012 -0.00175 -0.00213 2.67492 R27 2.89189 0.00103 0.00030 0.00341 0.00344 2.89533 R28 2.90750 0.00110 0.00073 0.01035 0.01113 2.91863 R29 2.06945 0.00091 0.00057 0.00551 0.00615 2.07560 R30 2.68226 -0.00029 -0.00003 0.00001 -0.00035 2.68191 R31 2.64977 -0.00027 -0.00003 -0.00012 -0.00024 2.64953 R32 2.95022 -0.00088 -0.00010 -0.00114 -0.00118 2.94905 R33 2.07553 0.00063 0.00027 0.00208 0.00234 2.07787 R34 2.67627 -0.00108 -0.00009 -0.00107 -0.00115 2.67511 R35 2.90688 0.00100 0.00064 0.00293 0.00357 2.91045 R36 2.07499 0.00056 0.00038 0.00296 0.00333 2.07832 R37 2.67916 -0.00044 -0.00055 -0.00551 -0.00605 2.67310 R38 2.06391 0.00057 0.00028 0.00198 0.00226 2.06617 R39 5.81418 -0.00138 -0.00572 -0.04296 -0.04860 5.76558 R40 2.72914 0.00029 0.00065 0.00713 0.00784 2.73698 R41 6.05407 0.00045 -0.00448 -0.02890 -0.03341 6.02065 R42 1.85419 -0.00088 -0.00022 -0.00173 -0.00195 1.85225 R43 1.83509 -0.00081 -0.00024 -0.00189 -0.00212 1.83296 R44 2.52006 0.00040 0.00003 -0.00052 -0.00048 2.51958 R45 2.29427 -0.00031 0.00003 -0.00003 -0.00005 2.29422 R46 2.73226 -0.00023 0.00000 0.00080 0.00080 2.73306 R47 5.95449 -0.00238 -0.00715 -0.11420 -0.12113 5.83336 R48 2.89808 0.00114 0.00039 0.00347 0.00402 2.90211 R49 2.08104 0.00031 0.00014 0.00061 0.00075 2.08178 R50 2.68631 0.00391 0.00000 0.00250 0.00249 2.68880 R51 2.88986 0.00154 0.00002 0.00105 0.00122 2.89108 R52 2.90485 0.00069 0.00033 0.00333 0.00368 2.90852 R53 2.06363 0.00026 0.00047 0.00296 0.00343 2.06706 R54 2.73403 0.00179 -0.00043 -0.00188 -0.00231 2.73172 R55 2.62984 0.00513 -0.00057 -0.00211 -0.00268 2.62716 R56 2.94544 -0.00054 0.00006 -0.00027 -0.00021 2.94523 R57 2.07628 0.00070 0.00032 0.00258 0.00289 2.07918 R58 2.67856 -0.00016 -0.00002 0.00014 0.00012 2.67868 R59 2.89905 -0.00075 0.00041 0.00130 0.00170 2.90075 R60 2.07335 0.00054 0.00034 0.00255 0.00288 2.07623 R61 2.69853 -0.00058 -0.00037 -0.00337 -0.00375 2.69478 R62 2.05618 0.00068 0.00021 0.00119 0.00140 2.05758 R63 2.71704 0.00651 -0.00013 0.00501 0.00487 2.72192 R64 1.84075 -0.00101 -0.00026 -0.00202 -0.00228 1.83847 R65 1.83587 -0.00086 -0.00027 -0.00220 -0.00247 1.83340 R66 2.55496 -0.00203 -0.00009 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-3.10208 D233 1.08981 -0.00204 0.00025 -0.01341 -0.01316 1.07665 D234 -1.02380 -0.00053 -0.00024 -0.01137 -0.01160 -1.03540 D235 1.07650 0.00380 0.00088 0.00813 0.00901 1.08551 D236 -1.00573 -0.00256 0.00049 -0.01373 -0.01322 -1.01894 D237 -3.11934 -0.00106 0.00000 -0.01168 -0.01165 -3.13099 D238 -1.04288 0.00373 0.00033 0.00485 0.00517 -1.03772 D239 -3.12511 -0.00262 -0.00006 -0.01701 -0.01706 3.14101 D240 1.04446 -0.00112 -0.00054 -0.01497 -0.01550 1.02897 D241 1.04888 0.00288 0.00073 0.01536 0.01606 1.06494 D242 -1.03872 0.00150 0.00088 0.01447 0.01535 -1.02337 D243 -3.07161 0.00118 0.00115 0.01498 0.01612 -3.05550 D244 3.06499 -0.00012 -0.00334 -0.03517 -0.03853 3.02646 D245 -0.12141 -0.00017 -0.00302 -0.03468 -0.03771 -0.15912 D246 -1.13653 -0.00051 -0.00346 -0.03602 -0.03948 -1.17601 D247 1.96026 -0.00056 -0.00315 -0.03552 -0.03867 1.92159 D248 0.91967 -0.00092 -0.00363 -0.03431 -0.03793 0.88174 D249 -2.26673 -0.00097 -0.00332 -0.03382 -0.03712 -2.30384 D250 2.96671 0.00008 0.00024 -0.00033 -0.00009 2.96662 D251 0.90826 0.00002 0.00038 0.00148 0.00186 0.91012 D252 -1.11416 0.00000 0.00029 -0.00256 -0.00226 -1.11642 D253 0.93780 -0.00091 0.00001 -0.00595 -0.00591 0.93189 D254 -1.12065 -0.00098 0.00015 -0.00413 -0.00396 -1.12461 D255 3.14012 -0.00099 0.00007 -0.00818 -0.00809 3.13203 D256 -1.21291 0.00030 0.00007 -0.00405 -0.00397 -1.21688 D257 3.01183 0.00023 0.00021 -0.00224 -0.00202 3.00981 D258 0.98942 0.00022 0.00013 -0.00628 -0.00615 0.98327 D259 -1.01888 0.00056 -0.00099 -0.00279 -0.00376 -1.02264 D260 -3.10593 -0.00027 -0.00110 -0.00669 -0.00778 -3.11371 D261 1.06324 0.00075 -0.00050 0.00025 -0.00022 1.06302 D262 -2.87348 -0.00008 -0.00137 -0.01480 -0.01617 -2.88965 D263 -0.78354 0.00019 -0.00122 -0.01403 -0.01527 -0.79880 D264 1.26103 -0.00091 -0.00150 -0.01598 -0.01746 1.24357 D265 -0.90141 0.00067 0.00123 0.00168 0.00293 -0.89848 D266 1.17789 -0.00020 0.00078 -0.01324 -0.01245 1.16544 D267 -3.06146 -0.00277 0.00085 -0.02329 -0.02241 -3.08387 D268 1.15083 0.00128 0.00109 0.00192 0.00301 1.15384 D269 -3.05305 0.00041 0.00063 -0.01300 -0.01237 -3.06542 D270 -1.00923 -0.00216 0.00070 -0.02304 -0.02232 -1.03155 D271 -3.07347 0.00096 0.00079 0.00081 0.00161 -3.07186 D272 -0.99417 0.00009 0.00034 -0.01411 -0.01377 -1.00794 D273 1.04966 -0.00247 0.00041 -0.02416 -0.02373 1.02593 D274 -0.93283 0.00068 0.00280 0.03469 0.03749 -0.89534 D275 1.23520 0.00090 0.00318 0.03389 0.03707 1.27227 D276 -2.96983 0.00036 0.00282 0.03083 0.03365 -2.93618 D277 -1.12965 0.00415 -0.00206 0.01248 0.01049 -1.11916 D278 0.94374 0.00007 -0.00145 0.00643 0.00495 0.94869 D279 3.05924 -0.00123 -0.00125 -0.00418 -0.00555 3.05368 D280 3.06856 0.00375 -0.00219 0.02073 0.01862 3.08718 D281 -1.14123 -0.00033 -0.00158 0.01468 0.01307 -1.12816 D282 0.97427 -0.00163 -0.00138 0.00407 0.00257 0.97684 D283 1.04185 0.00409 -0.00236 0.02492 0.02272 1.06458 D284 3.11525 0.00001 -0.00175 0.01887 0.01718 3.13242 D285 -1.05244 -0.00129 -0.00155 0.00826 0.00668 -1.04577 D286 0.96470 0.00081 0.00084 0.01702 0.01787 0.98257 D287 -1.18094 -0.00049 0.00065 0.00196 0.00259 -1.17835 D288 3.04428 -0.00022 0.00101 0.01020 0.01122 3.05550 D289 3.13461 -0.00011 -0.00004 -0.00264 -0.00268 3.13193 D290 0.03807 -0.00007 -0.00038 -0.00329 -0.00367 0.03440 D291 1.04174 0.00008 0.00010 0.00079 0.00089 1.04263 D292 3.12784 0.00001 0.00004 0.00058 0.00062 3.12846 D293 -1.06681 -0.00005 -0.00001 0.00050 0.00049 -1.06632 Item Value Threshold Converged? Maximum Force 0.021932 0.000450 NO RMS Force 0.001975 0.000300 NO Maximum Displacement 0.454735 0.001800 NO RMS Displacement 0.097760 0.001200 NO Predicted change in Energy=-5.529848D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 11:17:47 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 -3.260889 -0.382112 2.230821 2 6 0 -3.989495 -0.866407 -0.006806 3 6 0 -5.288064 -1.359287 0.633190 4 6 0 -4.951547 -2.162078 1.894069 5 6 0 -3.976169 -1.389082 2.746130 6 1 0 -5.776842 -2.027232 -0.087003 7 1 0 -5.887105 -2.301730 2.454854 8 1 0 -3.894431 -1.614526 3.805085 9 1 0 -3.371151 -1.730420 -0.257833 10 8 0 -3.248613 -0.023039 0.910595 11 8 0 -4.258216 -0.030858 -1.089776 12 8 0 -6.117714 -0.277900 1.015917 13 1 0 -6.276989 0.247925 0.215362 14 8 0 -4.438923 -3.414152 1.434460 15 1 0 -4.247256 -3.966304 2.208024 16 6 0 -2.306980 0.529792 2.968728 17 8 0 -2.740556 1.298438 3.964986 18 8 0 -1.154181 0.647517 2.586313 19 6 0 -4.090790 1.228010 4.487192 20 1 0 -4.251028 0.290492 5.020784 21 1 0 -4.153211 2.063677 5.183413 22 1 0 -4.827508 1.334838 3.687708 23 6 0 -2.729110 0.856851 -2.766580 24 6 0 -1.126030 -0.719915 -1.779464 25 6 0 -1.769724 -1.875681 -2.576497 26 6 0 -3.278835 -1.599359 -2.862159 27 6 0 -3.792071 -0.211174 -2.436049 28 1 0 -2.669227 0.933937 -3.861164 29 1 0 -1.697069 -2.765982 -1.935307 30 1 0 -3.342618 -1.596241 -3.960103 31 1 0 -4.672602 0.004811 -3.047176 32 1 0 -1.460321 -0.818167 -0.737835 33 8 0 -1.440514 0.581793 -2.249360 34 8 0 0.270186 -0.737655 -1.652725 35 8 0 -1.156686 -2.120754 -3.828724 36 1 0 -0.328801 -2.614319 -3.650605 37 8 0 -4.151140 -2.568998 -2.314597 38 1 0 -4.035525 -3.401232 -2.799206 39 6 0 -3.137218 2.225006 -2.210648 40 8 0 -4.200660 2.696996 -2.861809 41 8 0 -2.565646 2.799826 -1.306878 42 6 0 1.997506 0.686031 -2.589085 43 6 0 2.801679 -0.571667 -0.644819 44 6 0 3.163347 -1.641840 -1.690205 45 6 0 2.113932 -1.741491 -2.838193 46 6 0 1.130675 -0.563215 -2.804609 47 1 0 2.844701 0.640754 -3.291797 48 1 0 3.209985 -2.596505 -1.145232 49 1 0 2.685571 -1.673528 -3.774003 50 1 0 0.546943 -0.481477 -3.720096 51 1 0 1.933005 -0.898120 -0.065745 52 8 0 2.489179 0.701492 -1.253969 53 8 0 3.889791 -0.359806 0.194155 54 8 0 4.401251 -1.327801 -2.305240 55 1 0 5.032708 -1.145680 -1.587897 56 8 0 1.349527 -2.944884 -2.805712 57 1 0 1.939465 -3.692646 -2.990368 58 6 0 1.279098 2.001666 -2.894985 59 8 0 1.647170 2.977450 -2.036687 60 8 0 0.533978 2.154334 -3.832609 61 6 0 1.021470 4.268672 -2.242453 62 1 0 1.226198 4.635747 -3.249811 63 1 0 -0.057605 4.179361 -2.093981 64 1 0 1.467686 4.921744 -1.493235 65 6 0 4.728622 -0.736761 2.404932 66 6 0 5.984098 1.276543 2.395063 67 6 0 4.890136 2.048399 1.631019 68 6 0 3.513567 1.396318 1.875873 69 6 0 3.597010 -0.119588 1.583851 70 1 0 4.503071 -0.599519 3.473188 71 1 0 5.116090 1.979578 0.561623 72 1 0 3.235045 1.524665 2.927141 73 1 0 2.648240 -0.608130 1.840508 74 1 0 6.976817 1.620827 2.087183 75 8 0 5.974028 -0.109384 2.100746 76 8 0 5.758973 1.536362 3.767308 77 1 0 6.544026 1.266295 4.269719 78 8 0 4.925828 3.418426 1.960382 79 1 0 4.914841 3.467229 2.931541 80 8 0 2.480349 2.032389 1.127386 81 1 0 2.743899 2.002460 0.185725 82 6 0 4.870518 -2.244062 2.166131 83 8 0 5.952729 -2.722712 2.786107 84 8 0 4.079156 -2.918550 1.539629 85 6 0 6.185506 -4.140394 2.643504 86 1 0 6.304964 -4.399231 1.588968 87 1 0 7.103125 -4.338285 3.196019 88 1 0 5.349500 -4.705476 3.062522 89 6 0 -4.704563 3.981623 -2.428772 90 1 0 -3.932619 4.745017 -2.546580 91 1 0 -5.555250 4.189779 -3.075977 92 1 0 -5.014322 3.929885 -1.382642 93 19 0 -0.160118 1.735827 0.308723 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0700654 0.0356445 0.0334446 Leave Link 202 at Thu Oct 23 11:17:47 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 9208.6130254703 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 11:17:47 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= 1.02D-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= 809 820 823 825 825 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 11:17:50 2014, MaxMem= 1048576000 cpu: 22.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 11:17:50 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_input0817-190058/Gau-87268.chk" B after Tr= -0.007582 0.000766 -0.006030 Rot= 0.999999 0.001049 0.000942 0.000254 Ang= 0.16 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-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= -3495.85530058408 Leave Link 401 at Thu Oct 23 11:18:09 2014, MaxMem= 1048576000 cpu: 153.0 (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= 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= -3496.05060912774 DIIS: error= 2.68D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.05060912774 IErMin= 1 ErrMin= 2.68D-03 ErrMax= 2.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-02 BMatP= 1.85D-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= 0.898 Goal= None Shift= 0.000 GapD= 0.898 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.71D-04 MaxDP=3.09D-02 OVMax= 2.79D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.71D-04 CP: 1.00D+00 E= -3496.08529246567 Delta-E= -0.034683337928 Rises=F Damp=F DIIS: error= 3.44D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.08529246567 IErMin= 2 ErrMin= 3.44D-04 ErrMax= 3.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-04 BMatP= 1.85D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.44D-03 Coeff-Com: -0.457D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.455D-01 0.105D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=5.80D-05 MaxDP=5.18D-03 DE=-3.47D-02 OVMax= 8.20D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.56D-05 CP: 9.99D-01 1.06D+00 E= -3496.08519442458 Delta-E= 0.000098041080 Rises=F Damp=F DIIS: error= 4.79D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.08529246567 IErMin= 2 ErrMin= 3.44D-04 ErrMax= 4.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-04 BMatP= 4.92D-04 IDIUse=3 WtCom= 3.14D-01 WtEn= 6.86D-01 Coeff-Com: -0.478D-01 0.641D+00 0.406D+00 Coeff-En: 0.000D+00 0.547D+00 0.453D+00 Coeff: -0.150D-01 0.577D+00 0.438D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.84D-05 MaxDP=4.60D-03 DE= 9.80D-05 OVMax= 7.75D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.67D-05 CP: 9.99D-01 1.08D+00 3.87D-01 E= -3496.08584716283 Delta-E= -0.000652738248 Rises=F Damp=F DIIS: error= 2.14D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.08584716283 IErMin= 4 ErrMin= 2.14D-04 ErrMax= 2.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-05 BMatP= 4.92D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.14D-03 Coeff-Com: -0.186D-01 0.204D+00 0.267D+00 0.548D+00 Coeff-En: 0.000D+00 0.000D+00 0.768D-01 0.923D+00 Coeff: -0.186D-01 0.203D+00 0.267D+00 0.548D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=1.63D-03 DE=-6.53D-04 OVMax= 3.04D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.75D-06 CP: 9.99D-01 1.08D+00 4.99D-01 6.90D-01 E= -3496.08590965083 Delta-E= -0.000062487999 Rises=F Damp=F DIIS: error= 8.15D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.08590965083 IErMin= 5 ErrMin= 8.15D-05 ErrMax= 8.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-05 BMatP= 9.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.651D-02 0.583D-01 0.131D+00 0.375D+00 0.442D+00 Coeff: -0.651D-02 0.583D-01 0.131D+00 0.375D+00 0.442D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.75D-06 MaxDP=5.81D-04 DE=-6.25D-05 OVMax= 8.59D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.94D-06 CP: 9.99D-01 1.08D+00 5.08D-01 7.66D-01 5.72D-01 E= -3496.08591958695 Delta-E= -0.000009936119 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.08591958695 IErMin= 6 ErrMin= 1.39D-05 ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-07 BMatP= 1.31D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-03-0.344D-02 0.202D-01 0.884D-01 0.189D+00 0.706D+00 Coeff: -0.329D-03-0.344D-02 0.202D-01 0.884D-01 0.189D+00 0.706D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=9.71D-07 MaxDP=1.38D-04 DE=-9.94D-06 OVMax= 1.30D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.05D-07 CP: 9.99D-01 1.09D+00 5.11D-01 7.85D-01 6.23D-01 CP: 7.73D-01 E= -3496.08591988483 Delta-E= -0.000000297874 Rises=F Damp=F DIIS: error= 4.11D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.08591988483 IErMin= 7 ErrMin= 4.11D-06 ErrMax= 4.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-08 BMatP= 3.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.508D-03-0.859D-02-0.240D-02 0.110D-01 0.619D-01 0.402D+00 Coeff-Com: 0.536D+00 Coeff: 0.508D-03-0.859D-02-0.240D-02 0.110D-01 0.619D-01 0.402D+00 Coeff: 0.536D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.79D-07 MaxDP=3.90D-05 DE=-2.98D-07 OVMax= 3.73D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.28D-07 CP: 9.99D-01 1.09D+00 5.11D-01 7.87D-01 6.33D-01 CP: 8.52D-01 6.51D-01 E= -3496.08591995689 Delta-E= -0.000000072065 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.08591995689 IErMin= 8 ErrMin= 1.14D-06 ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-09 BMatP= 8.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-03-0.390D-02-0.304D-02-0.278D-02 0.134D-01 0.136D+00 Coeff-Com: 0.264D+00 0.597D+00 Coeff: 0.275D-03-0.390D-02-0.304D-02-0.278D-02 0.134D-01 0.136D+00 Coeff: 0.264D+00 0.597D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=1.67D-05 DE=-7.21D-08 OVMax= 1.51D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.72D-08 CP: 9.99D-01 1.09D+00 5.11D-01 7.88D-01 6.36D-01 CP: 8.64D-01 6.96D-01 8.46D-01 E= -3496.08591996063 Delta-E= -0.000000003743 Rises=F Damp=F DIIS: error= 7.88D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.08591996063 IErMin= 9 ErrMin= 7.88D-07 ErrMax= 7.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 5.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.788D-04-0.840D-03-0.148D-02-0.388D-02-0.313D-02 0.113D-01 Coeff-Com: 0.687D-01 0.370D+00 0.560D+00 Coeff: 0.788D-04-0.840D-03-0.148D-02-0.388D-02-0.313D-02 0.113D-01 Coeff: 0.687D-01 0.370D+00 0.560D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=5.09D-08 MaxDP=6.84D-06 DE=-3.74D-09 OVMax= 7.73D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.62D-08 CP: 9.99D-01 1.09D+00 5.12D-01 7.88D-01 6.37D-01 CP: 8.69D-01 7.13D-01 9.16D-01 6.94D-01 E= -3496.08591996200 Delta-E= -0.000000001362 Rises=F Damp=F DIIS: error= 3.33D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.08591996200 IErMin=10 ErrMin= 3.33D-07 ErrMax= 3.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-10 BMatP= 1.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.940D-05 0.487D-04-0.461D-03-0.193D-02-0.366D-02-0.113D-01 Coeff-Com: 0.622D-02 0.145D+00 0.356D+00 0.510D+00 Coeff: 0.940D-05 0.487D-04-0.461D-03-0.193D-02-0.366D-02-0.113D-01 Coeff: 0.622D-02 0.145D+00 0.356D+00 0.510D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.99D-08 MaxDP=2.10D-06 DE=-1.36D-09 OVMax= 2.80D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.23D-08 CP: 9.99D-01 1.09D+00 5.12D-01 7.89D-01 6.37D-01 CP: 8.69D-01 7.18D-01 9.36D-01 7.58D-01 6.44D-01 E= -3496.08591996162 Delta-E= 0.000000000377 Rises=F Damp=F DIIS: error= 8.92D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.08591996200 IErMin=11 ErrMin= 8.92D-08 ErrMax= 8.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-11 BMatP= 2.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.634D-05 0.156D-03-0.496D-04-0.543D-03-0.164D-02-0.796D-02 Coeff-Com: -0.631D-02 0.291D-01 0.122D+00 0.288D+00 0.578D+00 Coeff: -0.634D-05 0.156D-03-0.496D-04-0.543D-03-0.164D-02-0.796D-02 Coeff: -0.631D-02 0.291D-01 0.122D+00 0.288D+00 0.578D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=6.25D-09 MaxDP=5.46D-07 DE= 3.77D-10 OVMax= 7.47D-07 SCF Done: E(RB3LYP) = -3496.08591996 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0075 KE= 3.469959948753D+03 PE=-2.658996149839D+04 EE= 1.041530260421D+04 Leave Link 502 at Thu Oct 23 11:23:24 2014, MaxMem= 1048576000 cpu: 2511.7 (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 11:23:25 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 11:23:25 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 11:24:52 2014, MaxMem= 1048576000 cpu: 694.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-9.08041427D-01-5.34900730D-01 8.32965241D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001637744 0.001738864 -0.001358692 2 6 0.003611472 0.000751720 0.000659111 3 6 -0.000158615 0.000520314 -0.000093685 4 6 -0.000787789 0.000203733 -0.000064520 5 6 -0.000970025 0.001088668 0.001621734 6 1 0.000014533 0.000145595 -0.000024204 7 1 0.000357019 -0.000171582 -0.000150146 8 1 -0.000430269 -0.000083149 -0.000446766 9 1 -0.000044536 0.000244697 -0.000862554 10 8 0.000900913 -0.001883991 0.000825629 11 8 -0.005490136 -0.002412839 -0.000347518 12 8 0.000234048 -0.000599176 0.000001958 13 1 0.000277052 0.000408688 -0.000083035 14 8 0.000074268 -0.000475685 -0.000177831 15 1 0.000514599 -0.000300802 0.000306261 16 6 -0.001494422 0.001449927 -0.004647706 17 8 -0.000220540 -0.004779451 0.004530784 18 8 0.001392865 0.001548041 -0.002161641 19 6 0.000660330 0.001917099 -0.001695633 20 1 0.000364894 0.000212499 0.000834207 21 1 -0.000555039 0.000184245 -0.000291765 22 1 0.000228350 -0.000413857 -0.000119826 23 6 -0.000731823 -0.001025967 -0.001134332 24 6 0.000364524 0.001087768 0.001245145 25 6 0.000114161 0.000011970 -0.000112019 26 6 0.002091462 0.000660196 -0.001485006 27 6 0.000313632 0.001107850 0.001241613 28 1 0.000751656 0.000297448 0.000240553 29 1 -0.000449333 0.000646134 0.000663022 30 1 0.000205047 0.000653190 0.000499742 31 1 0.000160388 0.000777179 0.000485751 32 1 -0.000462639 -0.000585238 -0.000340938 33 8 0.000507063 -0.000271217 0.000304273 34 8 0.000512471 -0.001812822 -0.001144237 35 8 0.000938469 -0.001046999 0.000866893 36 1 0.000620646 0.000986863 -0.000220029 37 8 -0.001757282 -0.000058365 0.000300490 38 1 0.000413954 -0.000183835 -0.000029391 39 6 -0.000485220 0.000025075 -0.000264102 40 8 -0.000036864 -0.000181214 0.000116586 41 8 0.003006649 0.001361174 0.001725850 42 6 -0.000744680 0.000617229 0.001382362 43 6 -0.001117865 0.000210130 -0.001640999 44 6 -0.000336982 0.000461111 0.000709921 45 6 -0.000450455 -0.000007999 0.000221843 46 6 0.000056220 0.000491517 0.000751605 47 1 -0.000508378 -0.000399139 -0.000288652 48 1 0.000061120 -0.000187715 -0.000799062 49 1 -0.000434030 -0.000374975 0.000146060 50 1 0.000204834 -0.000296594 -0.000169135 51 1 0.000541823 -0.000725719 -0.000365182 52 8 0.000061928 0.000666983 0.001655055 53 8 0.000226960 0.000254412 0.000756831 54 8 0.000070930 -0.000273016 -0.000023683 55 1 0.000256371 0.000569291 0.000037234 56 8 -0.001211654 -0.000040807 0.000471020 57 1 0.000187287 -0.000284500 -0.000222460 58 6 0.002818547 0.000536702 -0.001286491 59 8 -0.005666004 -0.000627701 0.002954301 60 8 0.000654811 0.000041038 -0.000443697 61 6 0.001239844 -0.000832315 -0.000722989 62 1 -0.000158219 -0.000296250 -0.000056209 63 1 -0.000803774 0.000993574 -0.000872593 64 1 0.000044564 0.000373837 -0.000205285 65 6 0.000669286 -0.000403785 0.000225237 66 6 0.000600831 0.000397704 0.000329381 67 6 -0.000235760 -0.000396971 0.000622041 68 6 0.000778849 -0.000642574 -0.000313517 69 6 0.000444009 0.000481539 -0.000336600 70 1 -0.000561593 0.000136296 -0.000133740 71 1 0.000307430 -0.000095060 0.000168040 72 1 0.000121484 -0.000084094 0.000112352 73 1 0.000390751 0.000411806 0.000077844 74 1 -0.000283060 -0.000293992 -0.000248504 75 8 -0.000307691 -0.000285462 0.000751011 76 8 -0.000727471 0.000459774 -0.000738180 77 1 0.000205664 -0.000342041 -0.000103698 78 8 -0.000821251 -0.000129501 -0.000214861 79 1 0.000643104 0.000271134 0.000416875 80 8 0.000411264 -0.001478595 -0.001594115 81 1 -0.000378477 -0.000273078 0.000324035 82 6 0.000956181 0.000117302 -0.000433321 83 8 0.000335838 0.000010316 -0.000568962 84 8 -0.001012585 0.000514420 0.000766924 85 6 -0.000318962 0.000613748 0.000070217 86 1 0.000057384 -0.000030749 -0.000035554 87 1 -0.000022998 -0.000024033 -0.000009663 88 1 0.000011476 -0.000065126 0.000026336 89 6 0.000191447 -0.000492986 -0.000048305 90 1 -0.000011398 0.000056003 -0.000028687 91 1 0.000025022 -0.000020005 0.000025578 92 1 -0.000005558 0.000026052 0.000015925 93 19 -0.002650092 -0.001049887 -0.000327907 ------------------------------------------------------------------- Cartesian Forces: Max 0.005666004 RMS 0.001046356 Leave Link 716 at Thu Oct 23 11:24:52 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012520464 RMS 0.001283999 Search for a local minimum. Step number 12 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12840D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -4.44D-03 DEPred=-5.53D-03 R= 8.04D-01 TightC=F SS= 1.41D+00 RLast= 5.01D-01 DXNew= 3.0000D-01 1.5026D+00 Trust test= 8.04D-01 RLast= 5.01D-01 DXMaxT set to 3.00D-01 ITU= 1 1 0 0 -1 -1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00271 0.00295 0.00322 0.00429 0.00507 Eigenvalues --- 0.00560 0.00588 0.00770 0.00819 0.00834 Eigenvalues --- 0.00923 0.00943 0.01039 0.01123 0.01152 Eigenvalues --- 0.01196 0.01299 0.01333 0.01392 0.01468 Eigenvalues --- 0.01476 0.01501 0.01504 0.01508 0.01510 Eigenvalues --- 0.01536 0.01546 0.01564 0.01580 0.01607 Eigenvalues --- 0.01618 0.01656 0.01675 0.01713 0.01734 Eigenvalues --- 0.01780 0.01797 0.01830 0.02084 0.02186 Eigenvalues --- 0.02217 0.02240 0.02357 0.02417 0.02586 Eigenvalues --- 0.02736 0.02760 0.02854 0.03018 0.03233 Eigenvalues --- 0.03295 0.03413 0.03522 0.03832 0.03886 Eigenvalues --- 0.04181 0.04329 0.04345 0.04441 0.04497 Eigenvalues --- 0.04559 0.04597 0.04707 0.04813 0.04847 Eigenvalues --- 0.04881 0.04919 0.04996 0.05019 0.05036 Eigenvalues --- 0.05148 0.05221 0.05297 0.05443 0.05478 Eigenvalues --- 0.05498 0.05643 0.05736 0.05791 0.05922 Eigenvalues --- 0.06011 0.06248 0.06342 0.06515 0.06566 Eigenvalues --- 0.06637 0.06701 0.06870 0.06983 0.07019 Eigenvalues --- 0.07085 0.07126 0.07180 0.07270 0.07355 Eigenvalues --- 0.07583 0.07623 0.07836 0.07892 0.08135 Eigenvalues --- 0.08296 0.08426 0.08638 0.09171 0.09622 Eigenvalues --- 0.09783 0.09939 0.10174 0.10342 0.10369 Eigenvalues --- 0.10580 0.10668 0.10786 0.10804 0.10864 Eigenvalues --- 0.10890 0.11226 0.11343 0.11772 0.12283 Eigenvalues --- 0.12481 0.12752 0.13932 0.14099 0.14819 Eigenvalues --- 0.14996 0.15306 0.15792 0.15942 0.15980 Eigenvalues --- 0.15992 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16020 Eigenvalues --- 0.16057 0.16130 0.16491 0.16836 0.17134 Eigenvalues --- 0.17372 0.17659 0.18149 0.18648 0.18772 Eigenvalues --- 0.18960 0.19626 0.19749 0.19827 0.20133 Eigenvalues --- 0.20328 0.21169 0.21480 0.23183 0.23802 Eigenvalues --- 0.23910 0.24017 0.24671 0.24907 0.24935 Eigenvalues --- 0.24981 0.24994 0.24999 0.25000 0.25001 Eigenvalues --- 0.25280 0.25453 0.25535 0.25677 0.25837 Eigenvalues --- 0.26168 0.26360 0.26519 0.26607 0.26725 Eigenvalues --- 0.26800 0.26982 0.27196 0.27456 0.28087 Eigenvalues --- 0.28173 0.29393 0.30089 0.30762 0.30912 Eigenvalues --- 0.31154 0.31305 0.31327 0.31447 0.31471 Eigenvalues --- 0.31501 0.31530 0.31581 0.31616 0.31683 Eigenvalues --- 0.31735 0.31826 0.31892 0.31911 0.31939 Eigenvalues --- 0.32102 0.32888 0.34006 0.34136 0.34164 Eigenvalues --- 0.34228 0.34238 0.34241 0.34242 0.34246 Eigenvalues --- 0.34377 0.34431 0.34455 0.34460 0.35935 Eigenvalues --- 0.36879 0.38029 0.38775 0.38943 0.39215 Eigenvalues --- 0.39953 0.40130 0.40985 0.41429 0.41852 Eigenvalues --- 0.41904 0.42536 0.43334 0.43364 0.43373 Eigenvalues --- 0.43469 0.43552 0.43751 0.43962 0.44138 Eigenvalues --- 0.44666 0.44833 0.45009 0.45678 0.45809 Eigenvalues --- 0.47038 0.48287 0.50332 0.52559 0.53073 Eigenvalues --- 0.54615 0.54877 0.55838 0.57410 0.57621 Eigenvalues --- 0.57810 0.58024 0.58112 0.58169 0.58203 Eigenvalues --- 0.58348 0.70152 0.92199 0.97011 0.97978 Eigenvalues --- 0.98673 1.08328 2.00708 RFO step: Lambda=-8.55931921D-03 EMin= 2.71215048D-03 Quartic linear search produced a step of 0.65774. Iteration 1 RMS(Cart)= 0.19971827 RMS(Int)= 0.00716729 Iteration 2 RMS(Cart)= 0.02345888 RMS(Int)= 0.00043567 Iteration 3 RMS(Cart)= 0.00050301 RMS(Int)= 0.00040268 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00040268 ITry= 1 IFail=0 DXMaxC= 1.04D+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 2.52910 0.00158 0.00381 0.00330 0.00718 2.53628 R2 2.58560 -0.00531 -0.00085 -0.00638 -0.00716 2.57844 R3 2.85719 -0.00141 0.00351 -0.00482 -0.00131 2.85588 R4 2.88999 -0.00113 0.00232 -0.00103 0.00118 2.89117 R5 2.06308 -0.00002 0.00146 -0.00372 -0.00225 2.06082 R6 2.73965 -0.00279 -0.00121 0.00190 0.00070 2.74035 R7 2.63424 -0.00258 -0.00354 -0.00171 -0.00526 2.62898 R8 2.89537 0.00087 -0.00273 -0.00159 -0.00436 2.89102 R9 2.07331 -0.00008 0.00073 -0.00139 -0.00066 2.07265 R10 2.67528 -0.00047 0.00002 -0.00071 -0.00069 2.67459 R11 2.85023 0.00221 -0.00097 0.00029 -0.00067 2.84955 R12 2.07806 -0.00036 0.00167 -0.00115 0.00051 2.07857 R13 2.70020 0.00085 -0.00145 0.00181 0.00036 2.70056 R14 2.05180 -0.00045 0.00030 -0.00187 -0.00157 2.05024 R15 2.71375 -0.00362 0.00022 0.00259 0.00281 2.71656 R16 1.83484 0.00024 -0.00133 0.00112 -0.00022 1.83462 R17 1.83217 0.00052 -0.00173 0.00123 -0.00050 1.83167 R18 2.51507 0.00063 -0.00648 -0.00540 -0.01188 2.50319 R19 2.30597 0.00214 0.00194 0.00461 0.00655 2.31252 R20 2.73899 -0.00121 -0.00266 -0.00190 -0.00456 2.73443 R21 2.06087 0.00017 0.00007 0.00025 0.00031 2.06118 R22 2.05881 -0.00001 0.00016 -0.00011 0.00005 2.05886 R23 2.06434 -0.00011 -0.00032 -0.00071 -0.00103 2.06330 R24 2.91521 -0.00159 -0.00056 0.00071 0.00014 2.91535 R25 2.07667 -0.00018 0.00179 -0.00035 0.00144 2.07811 R26 2.67492 0.00026 -0.00140 -0.00114 -0.00303 2.67188 R27 2.89533 0.00026 0.00226 0.00156 0.00270 2.89803 R28 2.91863 -0.00201 0.00732 0.00013 0.00753 2.92616 R29 2.07560 0.00006 0.00405 -0.00343 0.00097 2.07657 R30 2.68191 0.00046 -0.00023 -0.00004 -0.00120 2.68071 R31 2.64953 -0.00226 -0.00016 -0.00462 -0.00494 2.64459 R32 2.94905 -0.00049 -0.00077 0.00257 0.00175 2.95080 R33 2.07787 -0.00016 0.00154 -0.00035 0.00119 2.07906 R34 2.67511 0.00011 -0.00076 -0.00038 -0.00114 2.67397 R35 2.91045 -0.00024 0.00235 0.00246 0.00471 2.91515 R36 2.07832 -0.00051 0.00219 -0.00143 0.00076 2.07908 R37 2.67310 0.00110 -0.00398 0.00103 -0.00295 2.67015 R38 2.06617 -0.00025 0.00149 -0.00089 0.00060 2.06677 R39 5.76558 -0.00117 -0.03196 -0.02655 -0.05828 5.70731 R40 2.73698 -0.00200 0.00516 -0.00101 0.00451 2.74149 R41 6.02065 0.00100 -0.02198 -0.01445 -0.03627 5.98438 R42 1.85225 -0.00001 -0.00128 0.00045 -0.00083 1.85142 R43 1.83296 0.00022 -0.00140 0.00088 -0.00051 1.83245 R44 2.51958 -0.00038 -0.00032 -0.00215 -0.00247 2.51711 R45 2.29422 0.00097 -0.00003 0.00097 0.00051 2.29473 R46 2.73306 -0.00047 0.00053 0.00081 0.00134 2.73440 R47 5.83336 -0.00241 -0.07968 -0.16935 -0.24842 5.58494 R48 2.90211 0.00028 0.00265 -0.00001 0.00333 2.90544 R49 2.08178 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1.06593 D234 -1.03540 0.00020 -0.00763 -0.00255 -0.01018 -1.04558 D235 1.08551 -0.00111 0.00593 -0.00700 -0.00106 1.08445 D236 -1.01894 0.00059 -0.00869 -0.00160 -0.01027 -1.02922 D237 -3.13099 0.00031 -0.00767 -0.00210 -0.00974 -3.14073 D238 -1.03772 -0.00128 0.00340 -0.01056 -0.00718 -1.04490 D239 3.14101 0.00041 -0.01122 -0.00517 -0.01639 3.12462 D240 1.02897 0.00013 -0.01019 -0.00566 -0.01585 1.01311 D241 1.06494 -0.00059 0.01057 0.00021 0.01076 1.07570 D242 -1.02337 -0.00041 0.01010 0.00057 0.01068 -1.01269 D243 -3.05550 -0.00091 0.01060 -0.00372 0.00686 -3.04864 D244 3.02646 -0.00035 -0.02534 -0.04909 -0.07447 2.95199 D245 -0.15912 -0.00060 -0.02480 -0.06442 -0.08925 -0.24837 D246 -1.17601 -0.00061 -0.02597 -0.05203 -0.07800 -1.25401 D247 1.92159 -0.00087 -0.02543 -0.06736 -0.09278 1.82881 D248 0.88174 -0.00027 -0.02495 -0.04807 -0.07300 0.80875 D249 -2.30384 -0.00053 -0.02441 -0.06340 -0.08777 -2.39161 D250 2.96662 -0.00024 -0.00006 -0.00274 -0.00279 2.96383 D251 0.91012 -0.00011 0.00123 0.00049 0.00171 0.91184 D252 -1.11642 -0.00015 -0.00149 -0.00158 -0.00306 -1.11948 D253 0.93189 0.00000 -0.00389 -0.00417 -0.00804 0.92385 D254 -1.12461 0.00012 -0.00261 -0.00094 -0.00354 -1.12815 D255 3.13203 0.00009 -0.00532 -0.00300 -0.00831 3.12372 D256 -1.21688 -0.00001 -0.00261 -0.00382 -0.00641 -1.22329 D257 3.00981 0.00011 -0.00133 -0.00059 -0.00191 3.00790 D258 0.98327 0.00008 -0.00404 -0.00265 -0.00669 0.97658 D259 -1.02264 0.00000 -0.00247 0.00127 -0.00117 -1.02380 D260 -3.11371 0.00007 -0.00512 -0.00048 -0.00558 -3.11929 D261 1.06302 -0.00047 -0.00015 -0.00169 -0.00182 1.06120 D262 -2.88965 -0.00035 -0.01064 -0.01271 -0.02336 -2.91301 D263 -0.79880 -0.00020 -0.01004 -0.01324 -0.02329 -0.82210 D264 1.24357 0.00017 -0.01148 -0.01178 -0.02324 1.22033 D265 -0.89848 -0.00037 0.00193 0.00420 0.00613 -0.89234 D266 1.16544 0.00012 -0.00819 0.00298 -0.00520 1.16024 D267 -3.08387 0.00117 -0.01474 0.01253 -0.00219 -3.08606 D268 1.15384 -0.00069 0.00198 0.00034 0.00233 1.15617 D269 -3.06542 -0.00020 -0.00813 -0.00087 -0.00901 -3.07443 D270 -1.03155 0.00085 -0.01468 0.00867 -0.00600 -1.03755 D271 -3.07186 -0.00063 0.00106 0.00121 0.00228 -3.06958 D272 -1.00794 -0.00013 -0.00906 0.00000 -0.00906 -1.01700 D273 1.02593 0.00092 -0.01561 0.00954 -0.00604 1.01989 D274 -0.89534 0.00037 0.02466 0.03018 0.05485 -0.84049 D275 1.27227 0.00031 0.02438 0.03294 0.05732 1.32958 D276 -2.93618 0.00045 0.02213 0.03139 0.05352 -2.88266 D277 -1.11916 -0.00090 0.00690 -0.00205 0.00491 -1.11425 D278 0.94869 -0.00003 0.00325 -0.00137 0.00185 0.95054 D279 3.05368 0.00008 -0.00365 0.00303 -0.00072 3.05296 D280 3.08718 -0.00081 0.01225 -0.00271 0.00959 3.09678 D281 -1.12816 0.00007 0.00860 -0.00203 0.00654 -1.12162 D282 0.97684 0.00018 0.00169 0.00237 0.00396 0.98080 D283 1.06458 -0.00064 0.01495 -0.00430 0.01078 1.07536 D284 3.13242 0.00024 0.01130 -0.00361 0.00772 3.14015 D285 -1.04577 0.00035 0.00439 0.00079 0.00515 -1.04062 D286 0.98257 0.00011 0.01176 0.01205 0.02382 1.00639 D287 -1.17835 0.00017 0.00170 0.01579 0.01748 -1.16087 D288 3.05550 0.00040 0.00738 0.01856 0.02594 3.08144 D289 3.13193 -0.00026 -0.00176 -0.01276 -0.01455 3.11738 D290 0.03440 0.00006 -0.00241 0.00291 0.00052 0.03492 D291 1.04263 0.00006 0.00058 0.00104 0.00163 1.04425 D292 3.12846 0.00001 0.00041 0.00099 0.00141 3.12987 D293 -1.06632 -0.00001 0.00032 0.00126 0.00158 -1.06474 Item Value Threshold Converged? Maximum Force 0.012520 0.000450 NO RMS Force 0.001284 0.000300 NO Maximum Displacement 1.041470 0.001800 NO RMS Displacement 0.210645 0.001200 NO Predicted change in Energy=-6.182481D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 11:24:52 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 -3.351047 -0.467098 2.059352 2 6 0 -4.155925 -0.811033 -0.174444 3 6 0 -5.482271 -1.221347 0.468340 4 6 0 -5.188528 -2.097847 1.687330 5 6 0 -4.148069 -1.429103 2.549908 6 1 0 -6.037824 -1.813794 -0.268769 7 1 0 -6.121326 -2.199890 2.261198 8 1 0 -4.069620 -1.709786 3.594969 9 1 0 -3.611489 -1.713825 -0.453433 10 8 0 -3.331802 -0.063994 0.755949 11 8 0 -4.388691 0.060720 -1.233357 12 8 0 -6.216346 -0.096600 0.914712 13 1 0 -6.316094 0.490780 0.148186 14 8 0 -4.768837 -3.361522 1.168439 15 1 0 -4.581425 -3.949060 1.916218 16 6 0 -2.275067 0.280141 2.812895 17 8 0 -2.481398 0.817763 4.005806 18 8 0 -1.158435 0.373473 2.321021 19 6 0 -3.736298 0.770872 4.724715 20 1 0 -3.886153 -0.212934 5.171218 21 1 0 -3.616484 1.512555 5.513743 22 1 0 -4.573969 1.028674 4.073569 23 6 0 -2.660814 0.951700 -2.738622 24 6 0 -1.198035 -0.732044 -1.710662 25 6 0 -1.859842 -1.840156 -2.566124 26 6 0 -3.316841 -1.468205 -2.986923 27 6 0 -3.796272 -0.072921 -2.536317 28 1 0 -2.517071 1.080381 -3.821257 29 1 0 -1.897788 -2.731343 -1.922097 30 1 0 -3.267583 -1.414642 -4.084717 31 1 0 -4.602419 0.224854 -3.212785 32 1 0 -1.579151 -0.827419 -0.684415 33 8 0 -1.422334 0.595752 -2.156750 34 8 0 0.187958 -0.824743 -1.540634 35 8 0 -1.157738 -2.129057 -3.760204 36 1 0 -0.372213 -2.659277 -3.511840 37 8 0 -4.291966 -2.410733 -2.590319 38 1 0 -4.152802 -3.230867 -3.088630 39 6 0 -3.049756 2.312862 -2.148866 40 8 0 -4.082518 2.836629 -2.807110 41 8 0 -2.476858 2.845658 -1.220164 42 6 0 1.957410 0.553838 -2.486516 43 6 0 2.770760 -0.665820 -0.523348 44 6 0 3.106627 -1.757168 -1.556438 45 6 0 2.028333 -1.890263 -2.673181 46 6 0 1.073601 -0.689019 -2.681620 47 1 0 2.812980 0.473216 -3.175037 48 1 0 3.178542 -2.701236 -0.994484 49 1 0 2.583262 -1.878495 -3.621808 50 1 0 0.500619 -0.624425 -3.605315 51 1 0 1.922078 -0.984009 0.089558 52 8 0 2.437001 0.594843 -1.146663 53 8 0 3.887582 -0.435590 0.270398 54 8 0 4.323099 -1.446667 -2.216447 55 1 0 4.963362 -1.204142 -1.525588 56 8 0 1.236946 -3.071192 -2.568752 57 1 0 1.803456 -3.839753 -2.738943 58 6 0 1.262677 1.867690 -2.853303 59 8 0 1.543190 2.854538 -1.977372 60 8 0 0.601732 2.006488 -3.854432 61 6 0 0.949721 4.145215 -2.278651 62 1 0 1.196745 4.446312 -3.297875 63 1 0 -0.134694 4.079936 -2.160663 64 1 0 1.381576 4.831843 -1.551543 65 6 0 4.843651 -0.606670 2.454611 66 6 0 6.019088 1.437899 2.232062 67 6 0 4.854743 2.118238 1.484558 68 6 0 3.518886 1.432038 1.844359 69 6 0 3.648102 -0.093611 1.650363 70 1 0 4.669712 -0.393718 3.520622 71 1 0 5.025602 1.985287 0.410160 72 1 0 3.293227 1.611358 2.901750 73 1 0 2.734650 -0.600016 1.988804 74 1 0 6.980054 1.796103 1.848024 75 8 0 6.044962 0.038519 2.033281 76 8 0 5.861805 1.782788 3.597333 77 1 0 6.677128 1.554074 4.071189 78 8 0 4.846881 3.506420 1.724189 79 1 0 4.935941 3.616027 2.686221 80 8 0 2.424131 1.981385 1.120708 81 1 0 2.621567 1.886651 0.167140 82 6 0 5.015774 -2.123755 2.325173 83 8 0 6.185802 -2.520910 2.834321 84 8 0 4.169218 -2.869280 1.878118 85 6 0 6.439994 -3.941754 2.793196 86 1 0 6.426679 -4.297790 1.760520 87 1 0 7.428217 -4.069586 3.233132 88 1 0 5.684101 -4.478919 3.371100 89 6 0 -4.559178 4.122286 -2.344894 90 1 0 -3.764021 4.866472 -2.425083 91 1 0 -5.390511 4.372612 -3.002134 92 1 0 -4.890426 4.047123 -1.306969 93 19 0 -0.251983 1.684436 0.340612 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0726780 0.0351426 0.0331495 Leave Link 202 at Thu Oct 23 11:24:52 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9236.0190742071 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 11:24:52 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= 825 835 838 838 839 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 11:24:55 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 11:24:55 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_input0817-190058/Gau-87268.chk" B after Tr= -0.021564 -0.013026 -0.008967 Rot= 0.999998 0.000701 0.001794 -0.000126 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= -3495.86055715238 Leave Link 401 at Thu Oct 23 11:25:15 2014, MaxMem= 1048576000 cpu: 153.2 (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= 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= -3495.89811711578 DIIS: error= 5.70D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.89811711578 IErMin= 1 ErrMin= 5.70D-03 ErrMax= 5.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-01 BMatP= 1.01D-01 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.70D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.899 Goal= None Shift= 0.000 GapD= 0.899 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.06D-04 MaxDP=6.60D-02 OVMax= 6.99D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.05D-04 CP: 9.98D-01 E= -3496.08618958686 Delta-E= -0.188072471079 Rises=F Damp=F DIIS: error= 1.46D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.08618958686 IErMin= 2 ErrMin= 1.46D-03 ErrMax= 1.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-03 BMatP= 1.01D-01 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02 Coeff-Com: -0.174D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.171D-01 0.102D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.68D-04 MaxDP=2.78D-02 DE=-1.88D-01 OVMax= 3.43D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.65D-04 CP: 9.98D-01 1.04D+00 E= -3496.08120499091 Delta-E= 0.004984595953 Rises=F Damp=F DIIS: error= 2.61D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.08618958686 IErMin= 2 ErrMin= 1.46D-03 ErrMax= 2.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-02 BMatP= 4.33D-03 IDIUse=3 WtCom= 1.64D-01 WtEn= 8.36D-01 Coeff-Com: -0.511D-01 0.677D+00 0.374D+00 Coeff-En: 0.000D+00 0.680D+00 0.320D+00 Coeff: -0.838D-02 0.679D+00 0.329D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.02D-04 MaxDP=1.82D-02 DE= 4.98D-03 OVMax= 3.12D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.65D-05 CP: 9.98D-01 1.07D+00 4.30D-01 E= -3496.09060669163 Delta-E= -0.009401700718 Rises=F Damp=F DIIS: error= 2.93D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09060669163 IErMin= 4 ErrMin= 2.93D-04 ErrMax= 2.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-04 BMatP= 4.33D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.93D-03 Coeff-Com: -0.242D-01 0.263D+00 0.148D+00 0.613D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.241D-01 0.262D+00 0.147D+00 0.615D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.03D-05 MaxDP=3.67D-03 DE=-9.40D-03 OVMax= 3.10D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.78D-05 CP: 9.98D-01 1.08D+00 4.32D-01 7.76D-01 E= -3496.09068820344 Delta-E= -0.000081511813 Rises=F Damp=F DIIS: error= 2.27D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09068820344 IErMin= 5 ErrMin= 2.27D-04 ErrMax= 2.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.06D-05 BMatP= 1.65D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.27D-03 Coeff-Com: -0.634D-02 0.534D-01 0.325D-01 0.408D+00 0.512D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.315D+00 0.685D+00 Coeff: -0.633D-02 0.532D-01 0.324D-01 0.408D+00 0.513D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=8.92D-06 MaxDP=1.30D-03 DE=-8.15D-05 OVMax= 1.50D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.83D-06 CP: 9.98D-01 1.08D+00 4.34D-01 8.85D-01 6.46D-01 E= -3496.09074872429 Delta-E= -0.000060520855 Rises=F Damp=F DIIS: error= 2.39D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09074872429 IErMin= 6 ErrMin= 2.39D-05 ErrMax= 2.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-06 BMatP= 8.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.698D-03-0.627D-03 0.133D-02 0.119D+00 0.213D+00 0.668D+00 Coeff: -0.698D-03-0.627D-03 0.133D-02 0.119D+00 0.213D+00 0.668D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=2.80D-04 DE=-6.05D-05 OVMax= 3.40D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.62D-06 CP: 9.98D-01 1.08D+00 4.37D-01 9.02D-01 6.89D-01 CP: 7.39D-01 E= -3496.09075039446 Delta-E= -0.000001670171 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09075039446 IErMin= 7 ErrMin= 1.08D-05 ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-07 BMatP= 2.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.463D-03-0.806D-02-0.391D-02 0.119D-01 0.502D-01 0.374D+00 Coeff-Com: 0.576D+00 Coeff: 0.463D-03-0.806D-02-0.391D-02 0.119D-01 0.502D-01 0.374D+00 Coeff: 0.576D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=9.29D-07 MaxDP=9.66D-05 DE=-1.67D-06 OVMax= 1.41D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.18D-07 CP: 9.98D-01 1.08D+00 4.38D-01 9.06D-01 6.94D-01 CP: 8.25D-01 6.85D-01 E= -3496.09075078796 Delta-E= -0.000000393493 Rises=F Damp=F DIIS: error= 7.98D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09075078796 IErMin= 8 ErrMin= 7.98D-06 ErrMax= 7.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-08 BMatP= 5.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.345D-03-0.505D-02-0.263D-02-0.156D-02 0.151D-01 0.183D+00 Coeff-Com: 0.367D+00 0.443D+00 Coeff: 0.345D-03-0.505D-02-0.263D-02-0.156D-02 0.151D-01 0.183D+00 Coeff: 0.367D+00 0.443D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=3.57D-07 MaxDP=4.72D-05 DE=-3.93D-07 OVMax= 5.63D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.51D-07 CP: 9.98D-01 1.08D+00 4.38D-01 9.06D-01 6.97D-01 CP: 8.41D-01 7.36D-01 6.46D-01 E= -3496.09075085400 Delta-E= -0.000000066048 Rises=F Damp=F DIIS: error= 2.31D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09075085400 IErMin= 9 ErrMin= 2.31D-06 ErrMax= 2.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-09 BMatP= 8.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.906D-04-0.101D-02-0.634D-03-0.369D-02-0.298D-02 0.199D-01 Coeff-Com: 0.810D-01 0.260D+00 0.647D+00 Coeff: 0.906D-04-0.101D-02-0.634D-03-0.369D-02-0.298D-02 0.199D-01 Coeff: 0.810D-01 0.260D+00 0.647D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=1.44D-05 DE=-6.60D-08 OVMax= 2.54D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.59D-08 CP: 9.98D-01 1.08D+00 4.38D-01 9.07D-01 6.98D-01 CP: 8.45D-01 7.56D-01 7.31D-01 7.94D-01 E= -3496.09075086164 Delta-E= -0.000000007638 Rises=F Damp=F DIIS: error= 4.90D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.09075086164 IErMin=10 ErrMin= 4.90D-07 ErrMax= 4.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-10 BMatP= 9.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.903D-05 0.461D-04-0.378D-04-0.177D-02-0.329D-02-0.978D-02 Coeff-Com: 0.199D-02 0.885D-01 0.341D+00 0.584D+00 Coeff: 0.903D-05 0.461D-04-0.378D-04-0.177D-02-0.329D-02-0.978D-02 Coeff: 0.199D-02 0.885D-01 0.341D+00 0.584D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=4.42D-08 MaxDP=4.52D-06 DE=-7.64D-09 OVMax= 7.69D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.78D-08 CP: 9.98D-01 1.08D+00 4.38D-01 9.07D-01 6.98D-01 CP: 8.45D-01 7.61D-01 7.55D-01 8.48D-01 7.05D-01 E= -3496.09075086224 Delta-E= -0.000000000597 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.09075086224 IErMin=11 ErrMin= 1.98D-07 ErrMax= 1.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 9.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.603D-05 0.148D-03 0.584D-04-0.509D-03-0.140D-02-0.753D-02 Coeff-Com: -0.867D-02 0.152D-01 0.101D+00 0.307D+00 0.595D+00 Coeff: -0.603D-05 0.148D-03 0.584D-04-0.509D-03-0.140D-02-0.753D-02 Coeff: -0.867D-02 0.152D-01 0.101D+00 0.307D+00 0.595D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.38D-08 MaxDP=1.17D-06 DE=-5.97D-10 OVMax= 2.40D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.80D-09 CP: 9.98D-01 1.08D+00 4.38D-01 9.07D-01 6.98D-01 CP: 8.45D-01 7.62D-01 7.60D-01 8.61D-01 7.54D-01 CP: 7.09D-01 E= -3496.09075086206 Delta-E= 0.000000000178 Rises=F Damp=F DIIS: error= 3.96D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -3496.09075086224 IErMin=12 ErrMin= 3.96D-08 ErrMax= 3.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-12 BMatP= 1.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-05 0.608D-04 0.292D-04-0.102D-03-0.372D-03-0.256D-02 Coeff-Com: -0.398D-02-0.805D-03 0.168D-01 0.914D-01 0.274D+00 0.625D+00 Coeff: -0.322D-05 0.608D-04 0.292D-04-0.102D-03-0.372D-03-0.256D-02 Coeff: -0.398D-02-0.805D-03 0.168D-01 0.914D-01 0.274D+00 0.625D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=4.25D-09 MaxDP=2.93D-07 DE= 1.78D-10 OVMax= 9.04D-07 SCF Done: E(RB3LYP) = -3496.09075086 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0075 KE= 3.470048242997D+03 PE=-2.664494159770D+04 EE= 1.044278352963D+04 Leave Link 502 at Thu Oct 23 11:31:06 2014, MaxMem= 1048576000 cpu: 2797.7 (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 11:31:06 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 11:31:06 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 11:32:35 2014, MaxMem= 1048576000 cpu: 709.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.07463694D+00-4.10952331D-01 1.00749030D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000416674 0.002835180 0.001610653 2 6 0.002229528 0.000029346 0.001616521 3 6 -0.000314274 0.001400394 0.000509637 4 6 -0.001113568 0.000199367 -0.000157933 5 6 0.000776294 0.001995344 0.002061793 6 1 0.000392807 -0.000361349 -0.000484929 7 1 0.000473469 0.000221822 -0.000403510 8 1 -0.000166240 0.000054436 -0.000683761 9 1 -0.000258848 -0.000297223 -0.001789269 10 8 -0.000647688 0.000335541 0.000905142 11 8 -0.002375125 -0.003679398 -0.002037079 12 8 0.000898403 -0.000343883 -0.000760027 13 1 -0.000429639 0.000468104 -0.000251693 14 8 0.000308158 0.000096820 0.000103425 15 1 0.000390365 -0.000827010 0.000400826 16 6 0.005258189 -0.011013859 -0.001964833 17 8 -0.002934520 -0.001635904 0.005016369 18 8 -0.003649093 0.003334514 -0.000439022 19 6 0.001011339 0.003374353 -0.001808952 20 1 0.000389275 -0.000327027 0.000388538 21 1 -0.001353023 0.000364920 -0.000028562 22 1 -0.000235319 -0.000611303 0.000041471 23 6 -0.001797715 0.000661234 -0.000332561 24 6 -0.000014241 -0.001114213 0.003275254 25 6 -0.000396196 0.000523728 0.001007339 26 6 0.002412819 0.001641429 -0.001033932 27 6 -0.000434752 0.001223916 -0.002423834 28 1 -0.000174598 -0.000180112 0.000538855 29 1 -0.000799652 0.000774692 0.000147698 30 1 0.000674141 0.002110661 0.000845685 31 1 -0.000269164 -0.000344462 0.001216282 32 1 0.000442168 -0.001462780 -0.001589052 33 8 -0.000714970 0.001950346 -0.001026399 34 8 0.002791577 -0.002608457 -0.001489219 35 8 -0.000736338 -0.002690246 -0.000467988 36 1 0.000564462 -0.000486730 0.000045545 37 8 -0.001784988 -0.000170876 0.001796897 38 1 0.000508264 -0.000384762 -0.000299902 39 6 0.000111588 -0.000601693 -0.001965783 40 8 -0.000022886 -0.000297848 0.000258038 41 8 0.002644373 0.002068889 0.002916499 42 6 -0.000469417 0.000140637 0.000230242 43 6 -0.000936700 -0.000222920 -0.000811445 44 6 0.000078221 0.000682955 0.000527675 45 6 0.001066156 0.001009442 -0.000209406 46 6 -0.000742160 0.002133117 0.002258411 47 1 -0.000737367 -0.000270808 -0.000630848 48 1 0.000064583 0.000122614 -0.000625286 49 1 -0.000431011 -0.000622276 0.000348026 50 1 0.001509832 0.000729513 0.000172763 51 1 -0.000093990 -0.000161356 -0.000087735 52 8 -0.001926374 -0.000052338 -0.002682991 53 8 0.000926765 -0.000295221 0.001253159 54 8 -0.000424061 -0.000199474 0.000086352 55 1 0.000608117 0.000357206 0.000428471 56 8 -0.001434126 0.000497650 0.000228695 57 1 0.000424232 -0.000628265 -0.000420750 58 6 0.002469486 -0.000429950 -0.000391878 59 8 -0.004651402 -0.000215098 0.002172174 60 8 0.000292299 -0.000565850 -0.000900767 61 6 0.001391842 -0.001524380 0.000310045 62 1 -0.000119208 -0.000074438 0.000060385 63 1 -0.000422806 0.000941396 -0.000794368 64 1 0.000115445 0.000306316 -0.000155376 65 6 0.000272909 -0.000549138 -0.001171416 66 6 0.000519086 0.001748031 0.001081818 67 6 -0.000872275 -0.001491352 -0.000128472 68 6 0.000826741 -0.000183334 -0.000000582 69 6 -0.000280884 -0.001376988 0.000303155 70 1 -0.000661880 0.000035123 -0.000446690 71 1 0.000255198 0.000330916 0.000584172 72 1 0.000402419 0.000440067 -0.000337138 73 1 0.000530105 0.000746787 -0.000168257 74 1 -0.000335754 -0.000462622 -0.000460081 75 8 -0.000121053 -0.001620122 0.001024268 76 8 -0.000942847 0.000521854 -0.001301437 77 1 0.000378414 -0.000147882 -0.000047663 78 8 0.000311138 0.000278513 0.000212654 79 1 0.000083890 0.000510060 0.000581338 80 8 -0.000996637 0.000017780 0.000619622 81 1 0.000901684 0.000197728 0.000598860 82 6 0.001223896 -0.000071054 0.000849435 83 8 0.000394928 0.000085913 -0.000897090 84 8 -0.001058311 0.000527660 -0.000157565 85 6 -0.000428542 0.000926381 0.000037100 86 1 0.000045563 -0.000096239 -0.000009758 87 1 -0.000004090 -0.000060963 -0.000003462 88 1 0.000023881 -0.000033440 -0.000006264 89 6 0.000299842 -0.000623569 -0.000286341 90 1 -0.000041352 0.000068918 -0.000007741 91 1 0.000009092 0.000042291 0.000115207 92 1 -0.000089597 0.000104641 0.000033014 93 19 0.001558368 0.002249665 -0.004240464 ------------------------------------------------------------------- Cartesian Forces: Max 0.011013859 RMS 0.001391785 Leave Link 716 at Thu Oct 23 11:32:35 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. Internal Forces: Max 0.011130290 RMS 0.001592812 Search for a local minimum. Step number 13 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15928D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -4.83D-03 DEPred=-6.18D-03 R= 7.81D-01 TightC=F SS= 1.41D+00 RLast= 8.79D-01 DXNew= 5.0454D-01 2.6363D+00 Trust test= 7.81D-01 RLast= 8.79D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 0 -1 -1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.00301 0.00321 0.00405 0.00504 Eigenvalues --- 0.00567 0.00583 0.00762 0.00827 0.00841 Eigenvalues --- 0.00915 0.00943 0.01028 0.01066 0.01139 Eigenvalues --- 0.01196 0.01293 0.01336 0.01444 0.01473 Eigenvalues --- 0.01500 0.01504 0.01508 0.01510 0.01534 Eigenvalues --- 0.01542 0.01564 0.01576 0.01603 0.01617 Eigenvalues --- 0.01650 0.01674 0.01713 0.01735 0.01753 Eigenvalues --- 0.01788 0.01822 0.02023 0.02164 0.02217 Eigenvalues --- 0.02240 0.02321 0.02361 0.02417 0.02632 Eigenvalues --- 0.02745 0.02855 0.02874 0.03044 0.03186 Eigenvalues --- 0.03311 0.03371 0.03538 0.03792 0.03970 Eigenvalues --- 0.04144 0.04317 0.04337 0.04431 0.04486 Eigenvalues --- 0.04568 0.04608 0.04673 0.04862 0.04869 Eigenvalues --- 0.04909 0.04930 0.05021 0.05053 0.05093 Eigenvalues --- 0.05179 0.05232 0.05287 0.05479 0.05490 Eigenvalues --- 0.05538 0.05667 0.05735 0.05961 0.06007 Eigenvalues --- 0.06028 0.06247 0.06333 0.06503 0.06592 Eigenvalues --- 0.06631 0.06676 0.06869 0.06971 0.07059 Eigenvalues --- 0.07075 0.07115 0.07170 0.07309 0.07347 Eigenvalues --- 0.07579 0.07671 0.07799 0.07875 0.08150 Eigenvalues --- 0.08252 0.08418 0.08608 0.09187 0.09701 Eigenvalues --- 0.09777 0.09895 0.10178 0.10341 0.10375 Eigenvalues --- 0.10524 0.10661 0.10788 0.10812 0.10826 Eigenvalues --- 0.10910 0.11183 0.11349 0.11759 0.12369 Eigenvalues --- 0.12490 0.12792 0.13904 0.14191 0.14791 Eigenvalues --- 0.15061 0.15363 0.15811 0.15930 0.15978 Eigenvalues --- 0.15995 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16070 Eigenvalues --- 0.16106 0.16185 0.16494 0.16817 0.17168 Eigenvalues --- 0.17380 0.17583 0.18182 0.18739 0.18870 Eigenvalues --- 0.19000 0.19632 0.19751 0.19838 0.20116 Eigenvalues --- 0.20424 0.21145 0.21588 0.23525 0.23797 Eigenvalues --- 0.23886 0.24259 0.24724 0.24906 0.24948 Eigenvalues --- 0.24962 0.24993 0.24999 0.25001 0.25023 Eigenvalues --- 0.25299 0.25520 0.25664 0.25832 0.26059 Eigenvalues --- 0.26239 0.26351 0.26542 0.26611 0.26720 Eigenvalues --- 0.26864 0.26946 0.27195 0.27438 0.28067 Eigenvalues --- 0.28198 0.29382 0.30105 0.30801 0.30929 Eigenvalues --- 0.31178 0.31312 0.31394 0.31447 0.31469 Eigenvalues --- 0.31500 0.31532 0.31581 0.31616 0.31682 Eigenvalues --- 0.31739 0.31835 0.31892 0.31911 0.31942 Eigenvalues --- 0.32103 0.32909 0.34006 0.34136 0.34163 Eigenvalues --- 0.34228 0.34238 0.34240 0.34242 0.34246 Eigenvalues --- 0.34376 0.34430 0.34455 0.34460 0.35859 Eigenvalues --- 0.37230 0.38072 0.38751 0.38914 0.39150 Eigenvalues --- 0.39927 0.40162 0.41056 0.41428 0.41855 Eigenvalues --- 0.41938 0.42509 0.43322 0.43365 0.43386 Eigenvalues --- 0.43459 0.43502 0.43672 0.43968 0.44131 Eigenvalues --- 0.44654 0.44836 0.44945 0.45681 0.45838 Eigenvalues --- 0.46952 0.48278 0.50019 0.52604 0.53103 Eigenvalues --- 0.54721 0.54864 0.55914 0.57314 0.57713 Eigenvalues --- 0.57967 0.58033 0.58110 0.58169 0.58209 Eigenvalues --- 0.58765 0.70700 0.92470 0.97019 0.97996 Eigenvalues --- 0.98691 1.15106 2.20123 RFO step: Lambda=-6.20899189D-03 EMin= 2.13073113D-03 Quartic linear search produced a step of 0.05074. Iteration 1 RMS(Cart)= 0.08381839 RMS(Int)= 0.00195974 Iteration 2 RMS(Cart)= 0.00518946 RMS(Int)= 0.00036020 Iteration 3 RMS(Cart)= 0.00003073 RMS(Int)= 0.00035960 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00035960 ITry= 1 IFail=0 DXMaxC= 4.35D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53628 -0.00265 0.00036 0.00078 0.00118 2.53746 R2 2.57844 0.00528 -0.00036 0.00046 0.00012 2.57855 R3 2.85588 -0.00369 -0.00007 -0.00777 -0.00784 2.84804 R4 2.89117 0.00001 0.00006 -0.00109 -0.00109 2.89008 R5 2.06082 0.00057 -0.00011 0.00022 0.00011 2.06093 R6 2.74035 0.00374 0.00004 0.00395 0.00397 2.74432 R7 2.62898 0.00351 -0.00027 0.00004 -0.00023 2.62876 R8 2.89102 -0.00046 -0.00022 -0.00205 -0.00227 2.88875 R9 2.07265 0.00032 -0.00003 0.00021 0.00018 2.07282 R10 2.67459 -0.00046 -0.00003 -0.00103 -0.00107 2.67353 R11 2.84955 -0.00227 -0.00003 -0.00206 -0.00208 2.84747 R12 2.07857 -0.00063 0.00003 -0.00152 -0.00150 2.07707 R13 2.70056 0.00067 0.00002 0.00178 0.00180 2.70236 R14 2.05024 -0.00068 -0.00008 -0.00242 -0.00250 2.04774 R15 2.71656 0.00201 0.00014 0.00040 0.00054 2.71710 R16 1.83462 0.00053 -0.00001 0.00105 0.00104 1.83566 R17 1.83167 0.00089 -0.00003 0.00137 0.00134 1.83301 R18 2.50319 0.00421 -0.00060 0.00017 -0.00043 2.50276 R19 2.31252 -0.00290 0.00033 0.00150 0.00184 2.31435 R20 2.73443 -0.00063 -0.00023 -0.00303 -0.00326 2.73117 R21 2.06118 0.00040 0.00002 0.00103 0.00105 2.06223 R22 2.05886 0.00008 0.00000 0.00017 0.00017 2.05903 R23 2.06330 0.00001 -0.00005 -0.00052 -0.00057 2.06274 R24 2.91535 0.00224 0.00001 -0.00040 -0.00038 2.91497 R25 2.07811 -0.00057 0.00007 -0.00098 -0.00090 2.07721 R26 2.67188 0.00087 -0.00015 -0.00135 -0.00162 2.67026 R27 2.89803 -0.00010 0.00014 0.00131 0.00100 2.89903 R28 2.92616 0.00039 0.00038 0.00496 0.00534 2.93150 R29 2.07657 -0.00137 0.00005 -0.00264 -0.00247 2.07410 R30 2.68071 0.00201 -0.00006 0.00488 0.00452 2.68523 R31 2.64459 0.00124 -0.00025 -0.00010 -0.00039 2.64420 R32 2.95080 -0.00034 0.00009 -0.00068 -0.00070 2.95010 R33 2.07906 -0.00051 0.00006 -0.00107 -0.00101 2.07805 R34 2.67397 0.00092 -0.00006 0.00152 0.00147 2.67544 R35 2.91515 -0.00184 0.00024 -0.00406 -0.00389 2.91126 R36 2.07908 -0.00071 0.00004 -0.00166 -0.00162 2.07746 R37 2.67015 0.00168 -0.00015 0.00115 0.00100 2.67115 R38 2.06677 -0.00065 0.00003 -0.00157 -0.00154 2.06522 R39 5.70731 0.00173 -0.00296 -0.02235 -0.02523 5.68208 R40 2.74149 -0.00048 0.00023 0.00039 0.00076 2.74225 R41 5.98438 -0.00060 -0.00184 -0.00697 -0.00869 5.97569 R42 1.85142 0.00073 -0.00004 0.00097 0.00093 1.85235 R43 1.83245 0.00055 -0.00003 0.00093 0.00090 1.83335 R44 2.51711 -0.00045 -0.00013 -0.00256 -0.00269 2.51442 R45 2.29473 0.00224 0.00003 0.00265 0.00251 2.29724 R46 2.73440 -0.00047 0.00007 0.00044 0.00050 2.73491 R47 5.58494 -0.00206 -0.01260 -0.15840 -0.17074 5.41420 R48 2.90544 -0.00221 0.00017 -0.00586 -0.00545 2.89998 R49 2.08090 -0.00016 -0.00005 -0.00115 -0.00119 2.07970 R50 2.69039 -0.00099 0.00008 -0.00085 -0.00076 2.68962 R51 2.89282 -0.00137 0.00009 -0.00327 -0.00305 2.88977 R52 2.90988 -0.00074 0.00007 -0.00078 -0.00071 2.90917 R53 2.06764 0.00007 0.00003 0.00017 0.00020 2.06784 R54 2.73142 0.00113 -0.00002 0.00314 0.00313 2.73455 R55 2.62551 0.00227 -0.00008 0.00203 0.00195 2.62746 R56 2.94430 -0.00041 -0.00005 -0.00207 -0.00212 2.94219 R57 2.08061 -0.00042 0.00007 -0.00062 -0.00055 2.08006 R58 2.68037 -0.00005 0.00009 0.00096 0.00104 2.68141 R59 2.89971 -0.00103 -0.00005 -0.00491 -0.00496 2.89475 R60 2.07696 -0.00053 0.00004 -0.00125 -0.00121 2.07575 R61 2.69363 0.00066 -0.00006 0.00077 0.00071 2.69434 R62 2.05771 -0.00090 0.00001 -0.00251 -0.00250 2.05521 R63 2.72449 0.00069 0.00013 0.00120 0.00133 2.72582 R64 1.83804 0.00079 -0.00002 0.00137 0.00134 1.83938 R65 1.83273 0.00082 -0.00003 0.00120 0.00117 1.83389 R66 2.54925 -0.00020 -0.00016 -0.00181 -0.00182 2.54743 R67 2.28209 0.00052 0.00003 0.00057 0.00060 2.28269 R68 2.74422 -0.00109 0.00026 0.00145 0.00205 2.74627 R69 5.96532 -0.00239 -0.00518 -0.08663 -0.09204 5.87328 R70 2.06188 -0.00010 -0.00004 -0.00069 -0.00073 2.06115 R71 2.06503 0.00026 -0.00001 -0.00072 -0.00041 2.06462 R72 2.05854 0.00013 -0.00001 0.00009 0.00008 2.05862 R73 6.54854 0.00060 0.00354 0.03377 0.03709 6.58563 R74 2.89034 -0.00070 0.00012 -0.00114 -0.00103 2.88932 R75 2.08040 -0.00032 0.00005 -0.00067 -0.00062 2.07978 R76 2.69704 -0.00079 -0.00001 -0.00126 -0.00127 2.69578 R77 2.89562 -0.00124 -0.00004 -0.00353 -0.00356 2.89205 R78 2.91369 -0.00094 0.00003 -0.00240 -0.00236 2.91132 R79 2.06944 -0.00028 0.00002 -0.00079 -0.00077 2.06867 R80 2.67144 0.00105 -0.00031 -0.00073 -0.00103 2.67040 R81 2.67758 -0.00115 0.00022 0.00041 0.00062 2.67821 R82 2.91829 -0.00040 0.00015 -0.00020 -0.00005 2.91824 R83 2.07113 -0.00057 0.00008 -0.00088 -0.00080 2.07032 R84 2.66212 0.00091 -0.00007 0.00088 0.00081 2.66293 R85 2.91651 0.00082 -0.00026 -0.00296 -0.00322 2.91329 R86 2.07109 -0.00034 0.00008 -0.00032 -0.00024 2.07085 R87 2.68842 -0.00046 -0.00028 -0.00286 -0.00314 2.68528 R88 2.07473 -0.00084 0.00003 -0.00194 -0.00191 2.07282 R89 1.83372 0.00033 0.00000 0.00085 0.00085 1.83456 R90 1.83746 0.00064 -0.00001 0.00126 0.00125 1.83871 R91 1.84889 -0.00042 0.00001 0.00012 0.00012 1.84901 R92 2.52540 -0.00055 0.00005 -0.00090 -0.00085 2.52455 R93 2.29298 0.00047 -0.00005 -0.00016 -0.00021 2.29277 R94 2.72874 -0.00079 0.00003 -0.00060 -0.00057 2.72817 R95 2.06436 0.00004 0.00000 0.00006 0.00006 2.06442 R96 2.05839 0.00000 0.00000 -0.00007 -0.00007 2.05832 R97 2.06482 0.00000 0.00000 -0.00003 -0.00002 2.06479 R98 2.06363 0.00002 0.00000 -0.00003 -0.00003 2.06360 R99 2.05776 -0.00007 -0.00001 -0.00028 -0.00029 2.05747 R100 2.06375 0.00005 -0.00002 -0.00009 -0.00011 2.06364 A1 2.17643 0.00139 -0.00028 0.00013 -0.00021 2.17622 A2 2.20801 -0.00802 -0.00051 -0.01792 -0.01850 2.18951 A3 1.89673 0.00669 0.00071 0.01678 0.01740 1.91413 A4 1.89469 0.00095 -0.00020 0.00188 0.00153 1.89623 A5 1.94044 -0.00176 0.00025 0.00125 0.00158 1.94202 A6 1.92068 -0.00971 -0.00064 -0.02725 -0.02793 1.89275 A7 1.88271 0.00051 -0.00051 0.00491 0.00437 1.88708 A8 1.99056 0.00102 0.00015 -0.00393 -0.00406 1.98650 A9 1.83447 0.00926 0.00101 0.02438 0.02544 1.85991 A10 1.89860 0.00205 -0.00026 0.00408 0.00380 1.90239 A11 1.87720 -0.00088 0.00010 -0.00358 -0.00346 1.87374 A12 1.94875 -0.00092 0.00024 -0.00136 -0.00114 1.94761 A13 1.89998 -0.00126 0.00023 0.00025 0.00050 1.90048 A14 1.87925 0.00054 -0.00015 0.00179 0.00164 1.88089 A15 1.95897 0.00052 -0.00016 -0.00094 -0.00111 1.95787 A16 1.91154 0.00040 -0.00023 -0.00130 -0.00155 1.91000 A17 1.88182 0.00004 0.00036 0.00277 0.00310 1.88492 A18 1.84803 0.00007 0.00003 0.00228 0.00234 1.85037 A19 1.90482 -0.00008 0.00004 0.00095 0.00100 1.90583 A20 1.97929 -0.00056 -0.00009 -0.00403 -0.00413 1.97515 A21 1.93527 0.00017 -0.00008 -0.00034 -0.00043 1.93484 A22 2.11595 0.00022 0.00029 0.00235 0.00258 2.11853 A23 2.08813 0.00004 0.00018 0.00224 0.00235 2.09048 A24 2.07849 -0.00026 -0.00041 -0.00394 -0.00443 2.07406 A25 2.04056 -0.00192 -0.00004 -0.00061 -0.00071 2.03985 A26 2.16843 0.00781 -0.00173 0.00288 0.00116 2.16959 A27 1.85989 0.00070 -0.00010 0.00183 0.00173 1.86162 A28 1.88880 0.00081 -0.00003 0.00317 0.00314 1.89193 A29 2.13982 -0.00523 0.00183 0.00132 -0.00124 2.13858 A30 2.07940 0.00293 -0.00084 -0.00032 -0.00556 2.07384 A31 2.06367 0.00240 -0.00078 0.00308 -0.00213 2.06153 A32 2.17652 -0.00136 0.00148 0.00966 0.01114 2.18766 A33 1.93025 -0.00082 -0.00017 -0.00570 -0.00587 1.92438 A34 1.81561 0.00194 -0.00021 0.00773 0.00752 1.82313 A35 1.94057 0.00011 0.00009 0.00084 0.00092 1.94149 A36 1.90992 -0.00023 -0.00030 -0.00324 -0.00354 1.90638 A37 1.93017 -0.00023 0.00047 0.00214 0.00261 1.93278 A38 1.93428 -0.00069 0.00008 -0.00169 -0.00162 1.93266 A39 1.87866 -0.00234 0.00019 -0.00665 -0.00649 1.87217 A40 2.00812 0.00144 0.00051 0.00374 0.00419 2.01231 A41 1.93093 0.00314 -0.00025 0.01084 0.01096 1.94189 A42 1.89665 -0.00007 -0.00042 -0.00532 -0.00569 1.89096 A43 1.88377 -0.00078 -0.00029 -0.00586 -0.00613 1.87764 A44 1.86224 -0.00150 0.00021 0.00243 0.00216 1.86440 A45 1.88137 0.00157 0.00053 -0.00384 -0.00328 1.87809 A46 2.01365 -0.00109 0.00030 0.00645 0.00636 2.02002 A47 2.02974 -0.00083 -0.00052 -0.00310 -0.00334 2.02640 A48 1.89661 -0.00062 -0.00046 -0.00413 -0.00433 1.89228 A49 1.79699 0.00028 0.00042 0.00830 0.00859 1.80558 A50 1.83051 0.00078 -0.00028 -0.00359 -0.00385 1.82666 A51 1.95758 0.00004 0.00067 0.00456 0.00453 1.96212 A52 1.84525 0.00110 -0.00034 -0.00360 -0.00372 1.84152 A53 1.98258 0.00030 -0.00029 0.00832 0.00818 1.99076 A54 1.89496 0.00078 0.00024 -0.00194 -0.00155 1.89342 A55 1.85897 -0.00139 -0.00017 -0.00007 -0.00003 1.85894 A56 1.92379 -0.00078 -0.00007 -0.00793 -0.00812 1.91568 A57 2.01166 0.00284 -0.00025 0.00243 0.00140 2.01306 A58 1.81184 -0.00227 -0.00003 0.00268 0.00277 1.81461 A59 1.99260 0.00110 0.00029 -0.00235 -0.00178 1.99082 A60 1.83521 0.00041 0.00037 0.00203 0.00260 1.83781 A61 1.88269 -0.00337 0.00009 -0.00919 -0.00886 1.87384 A62 1.92138 0.00141 -0.00050 0.00589 0.00528 1.92665 A63 1.93952 0.01113 0.00124 0.02947 0.03090 1.97042 A64 2.06794 -0.00689 -0.00022 -0.02356 -0.02376 2.04418 A65 1.80446 -0.00272 -0.00033 -0.00608 -0.00652 1.79794 A66 1.91099 -0.00240 -0.00008 -0.00270 -0.00306 1.90793 A67 1.85518 -0.00205 -0.00094 -0.00493 -0.00573 1.84945 A68 1.86990 0.00292 0.00015 0.00812 0.00837 1.87827 A69 1.66330 -0.00083 -0.00145 -0.01599 -0.01740 1.64590 A70 2.09850 0.00025 0.00015 0.00486 0.00469 2.10319 A71 2.09769 0.00035 -0.00091 -0.00486 -0.00619 2.09150 A72 1.45263 -0.00014 -0.00149 -0.01830 -0.01974 1.43289 A73 2.06906 -0.00147 0.00009 -0.00993 -0.01030 2.05875 A74 1.86963 0.00024 0.00012 0.00264 0.00276 1.87238 A75 1.89746 -0.00068 -0.00002 -0.00340 -0.00342 1.89405 A76 1.93436 -0.00110 0.00023 -0.00097 -0.00047 1.93390 A77 2.16989 0.00093 -0.00022 -0.00025 -0.00105 2.16883 A78 2.17878 0.00016 -0.00002 0.00110 0.00136 2.18014 A79 2.03413 0.00002 0.00005 0.00017 0.00022 2.03435 A80 2.19773 -0.00077 -0.00042 -0.00485 -0.00510 2.19262 A81 1.88399 -0.00024 -0.00016 -0.00342 -0.00369 1.88031 A82 1.91384 -0.00039 0.00004 -0.00434 -0.00434 1.90949 A83 1.98506 -0.00002 -0.00022 -0.00528 -0.00529 1.97977 A84 1.90585 0.00064 -0.00024 0.00407 0.00386 1.90971 A85 1.83966 -0.00039 -0.00017 -0.00408 -0.00420 1.83546 A86 1.93227 0.00043 0.00071 0.01305 0.01354 1.94581 A87 1.91654 0.00012 0.00001 -0.00162 -0.00158 1.91495 A88 1.95973 -0.00066 0.00012 -0.00061 -0.00055 1.95917 A89 1.90223 -0.00230 -0.00035 -0.01214 -0.01248 1.88976 A90 1.89241 0.00003 0.00010 0.00249 0.00259 1.89500 A91 1.93015 0.00023 0.00022 0.00200 0.00215 1.93230 A92 1.86236 0.00265 -0.00010 0.01031 0.01024 1.87260 A93 1.97193 -0.00017 0.00022 0.00060 0.00079 1.97272 A94 1.85410 0.00020 0.00014 0.00331 0.00348 1.85758 A95 1.92208 -0.00021 -0.00010 -0.00205 -0.00216 1.91992 A96 1.91536 -0.00039 -0.00001 -0.00232 -0.00232 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0.26562 D181 2.27895 0.00030 0.00184 0.01844 0.02024 2.29919 D182 -1.88414 0.00048 0.00195 0.02231 0.02423 -1.85991 D183 2.31127 -0.00010 0.00248 0.02076 0.02321 2.33448 D184 -1.93870 0.00019 0.00216 0.02142 0.02356 -1.91514 D185 0.18141 0.00037 0.00226 0.02529 0.02755 0.20895 D186 -1.86293 -0.00006 0.00229 0.01902 0.02130 -1.84163 D187 0.17030 0.00023 0.00197 0.01968 0.02164 0.19194 D188 2.29040 0.00041 0.00207 0.02355 0.02563 2.31603 D189 0.82652 -0.00009 -0.00229 -0.02178 -0.02404 0.80248 D190 2.96703 -0.00001 -0.00221 -0.02137 -0.02360 2.94343 D191 -1.22895 -0.00014 -0.00237 -0.02391 -0.02629 -1.25525 D192 -1.29151 -0.00003 -0.00274 -0.01253 -0.01536 -1.30687 D193 0.74268 0.00085 -0.00229 -0.00996 -0.01227 0.73040 D194 2.86458 -0.00035 -0.00195 -0.01409 -0.01604 2.84854 D195 2.97934 -0.00030 -0.00238 -0.01292 -0.01535 2.96398 D196 -1.26966 0.00059 -0.00192 -0.01035 -0.01227 -1.28193 D197 0.85225 -0.00061 -0.00159 -0.01448 -0.01604 0.83621 D198 0.89826 0.00014 -0.00239 -0.01122 -0.01367 0.88458 D199 2.93245 0.00102 -0.00194 -0.00865 -0.01059 2.92186 D200 -1.22883 -0.00018 -0.00160 -0.01278 -0.01436 -1.24319 D201 -1.16888 -0.00039 -0.00047 -0.01428 -0.01478 -1.18367 D202 2.94718 -0.00015 -0.00073 -0.00965 -0.01035 2.93683 D203 0.90115 0.00005 -0.00056 -0.00904 -0.00961 0.89154 D204 2.62268 -0.00110 0.00370 -0.00674 -0.00301 2.61966 D205 -1.57254 -0.00158 0.00363 -0.00689 -0.00327 -1.57581 D206 0.55799 -0.00060 0.00407 0.00020 0.00426 0.56225 D207 3.11269 -0.00025 -0.00144 -0.01406 -0.01518 3.09751 D208 -1.27482 0.00087 0.00257 0.04076 0.04387 -1.23095 D209 0.03726 -0.00030 -0.00140 -0.01485 -0.01610 0.02117 D210 1.93294 0.00082 0.00262 0.03996 0.04294 1.97588 D211 -0.92910 0.00058 0.00437 0.05589 0.06007 -0.86903 D212 1.18320 0.00064 0.00439 0.05612 0.06030 1.24350 D213 -3.01955 0.00067 0.00423 0.05438 0.05847 -2.96108 D214 -2.72458 -0.00041 -0.00005 -0.00493 -0.00490 -2.72948 D215 -0.61228 -0.00035 -0.00003 -0.00471 -0.00467 -0.61695 D216 1.46816 -0.00032 -0.00019 -0.00644 -0.00651 1.46165 D217 -0.02401 -0.00049 -0.00299 -0.03673 -0.04018 -0.06420 D218 0.33598 -0.00023 -0.00168 -0.02504 -0.02717 0.30881 D219 -1.36461 -0.00135 -0.00471 -0.06068 -0.06595 -1.43056 D220 -1.76590 -0.00051 -0.00105 -0.01744 -0.01936 -1.78526 D221 2.03475 0.00015 -0.00203 -0.01829 -0.01983 2.01492 D222 2.39474 0.00041 -0.00071 -0.00659 -0.00681 2.38793 D223 0.69416 -0.00070 -0.00374 -0.04224 -0.04559 0.64856 D224 0.29287 0.00013 -0.00009 0.00100 0.00100 0.29386 D225 0.53871 -0.00021 -0.00133 -0.01465 -0.01600 0.52271 D226 2.65394 -0.00008 -0.00154 -0.01684 -0.01839 2.63555 D227 -1.47579 -0.00036 -0.00119 -0.01381 -0.01507 -1.49086 D228 -2.01234 0.00009 -0.00094 -0.01283 -0.01320 -2.02555 D229 -1.39456 0.00027 -0.00021 -0.00584 -0.00569 -1.40025 D230 -3.00482 -0.00096 -0.00340 -0.04457 -0.04874 -3.05356 D231 -0.38542 0.00017 0.00041 0.00297 0.00341 -0.38201 D232 -3.10359 0.00096 -0.00008 0.01056 0.01047 -3.09312 D233 1.06593 -0.00040 -0.00054 0.00129 0.00074 1.06667 D234 -1.04558 0.00005 -0.00052 0.00317 0.00265 -1.04293 D235 1.08445 0.00094 -0.00005 0.00964 0.00959 1.09404 D236 -1.02922 -0.00042 -0.00052 0.00038 -0.00014 -1.02935 D237 -3.14073 0.00003 -0.00049 0.00226 0.00177 -3.13896 D238 -1.04490 0.00097 -0.00036 0.00721 0.00684 -1.03805 D239 3.12462 -0.00039 -0.00083 -0.00206 -0.00288 3.12174 D240 1.01311 0.00006 -0.00080 -0.00018 -0.00098 1.01213 D241 1.07570 0.00017 0.00055 -0.00011 0.00043 1.07613 D242 -1.01269 0.00014 0.00054 0.00031 0.00085 -1.01184 D243 -3.04864 -0.00030 0.00035 -0.00391 -0.00356 -3.05220 D244 2.95199 -0.00026 -0.00378 -0.06038 -0.06416 2.88783 D245 -0.24837 0.00008 -0.00453 -0.05060 -0.05515 -0.30351 D246 -1.25401 -0.00069 -0.00396 -0.06526 -0.06921 -1.32323 D247 1.82881 -0.00036 -0.00471 -0.05548 -0.06020 1.76861 D248 0.80875 -0.00075 -0.00370 -0.06161 -0.06529 0.74346 D249 -2.39161 -0.00042 -0.00445 -0.05182 -0.05628 -2.44789 D250 2.96383 -0.00025 -0.00014 -0.00664 -0.00678 2.95705 D251 0.91184 -0.00030 0.00009 -0.00723 -0.00714 0.90469 D252 -1.11948 -0.00005 -0.00016 -0.00750 -0.00765 -1.12713 D253 0.92385 -0.00022 -0.00041 -0.00732 -0.00772 0.91612 D254 -1.12815 -0.00026 -0.00018 -0.00792 -0.00809 -1.13624 D255 3.12372 -0.00001 -0.00042 -0.00818 -0.00860 3.11512 D256 -1.22329 -0.00028 -0.00033 -0.00754 -0.00787 -1.23116 D257 3.00790 -0.00033 -0.00010 -0.00814 -0.00823 2.99967 D258 0.97658 -0.00008 -0.00034 -0.00840 -0.00874 0.96784 D259 -1.02380 0.00056 -0.00006 0.00495 0.00490 -1.01890 D260 -3.11929 0.00036 -0.00028 0.00370 0.00343 -3.11586 D261 1.06120 -0.00037 -0.00009 0.00117 0.00108 1.06228 D262 -2.91301 0.00002 -0.00119 -0.01038 -0.01157 -2.92458 D263 -0.82210 -0.00019 -0.00118 -0.01156 -0.01274 -0.83483 D264 1.22033 0.00019 -0.00118 -0.00966 -0.01084 1.20949 D265 -0.89234 -0.00005 0.00031 0.00384 0.00416 -0.88818 D266 1.16024 -0.00003 -0.00026 0.00003 -0.00023 1.16001 D267 -3.08606 -0.00042 -0.00011 -0.00080 -0.00091 -3.08697 D268 1.15617 0.00004 0.00012 0.00316 0.00328 1.15945 D269 -3.07443 0.00006 -0.00046 -0.00065 -0.00111 -3.07554 D270 -1.03755 -0.00033 -0.00030 -0.00148 -0.00179 -1.03933 D271 -3.06958 0.00029 0.00012 0.00488 0.00500 -3.06458 D272 -1.01700 0.00031 -0.00046 0.00107 0.00061 -1.01639 D273 1.01989 -0.00008 -0.00031 0.00024 -0.00007 1.01982 D274 -0.84049 -0.00009 0.00278 0.02558 0.02837 -0.81212 D275 1.32958 -0.00001 0.00291 0.02593 0.02884 1.35842 D276 -2.88266 0.00017 0.00272 0.02713 0.02985 -2.85281 D277 -1.11425 0.00063 0.00025 -0.00006 0.00019 -1.11406 D278 0.95054 -0.00016 0.00009 -0.00233 -0.00224 0.94831 D279 3.05296 -0.00032 -0.00004 -0.00569 -0.00574 3.04722 D280 3.09678 0.00077 0.00049 0.00358 0.00408 3.10086 D281 -1.12162 -0.00003 0.00033 0.00132 0.00165 -1.11997 D282 0.98080 -0.00019 0.00020 -0.00205 -0.00186 0.97895 D283 1.07536 0.00075 0.00055 0.00429 0.00485 1.08021 D284 3.14015 -0.00005 0.00039 0.00203 0.00242 -3.14061 D285 -1.04062 -0.00021 0.00026 -0.00134 -0.00108 -1.04170 D286 1.00639 -0.00011 0.00121 0.00255 0.00376 1.01015 D287 -1.16087 -0.00039 0.00089 -0.00351 -0.00263 -1.16350 D288 3.08144 -0.00052 0.00132 -0.00043 0.00089 3.08233 D289 3.11738 -0.00003 -0.00074 -0.00272 -0.00343 3.11395 D290 0.03492 -0.00027 0.00003 -0.01208 -0.01208 0.02284 D291 1.04425 0.00003 0.00008 0.00144 0.00152 1.04578 D292 3.12987 0.00003 0.00007 0.00129 0.00137 3.13123 D293 -1.06474 0.00000 0.00008 0.00115 0.00123 -1.06351 Item Value Threshold Converged? Maximum Force 0.011130 0.000450 NO RMS Force 0.001593 0.000300 NO Maximum Displacement 0.435463 0.001800 NO RMS Displacement 0.085630 0.001200 NO Predicted change in Energy=-4.336457D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 11:32:36 2014, MaxMem= 1048576000 cpu: 2.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -3.440189 -0.481508 2.057505 2 6 0 -4.182944 -0.800685 -0.202767 3 6 0 -5.527970 -1.214074 0.396379 4 6 0 -5.277877 -2.097410 1.618661 5 6 0 -4.266461 -1.434661 2.517718 6 1 0 -6.058129 -1.801130 -0.363533 7 1 0 -6.228107 -2.204189 2.160664 8 1 0 -4.221703 -1.728401 3.559801 9 1 0 -3.634842 -1.700808 -0.483417 10 8 0 -3.381382 -0.065292 0.759353 11 8 0 -4.421726 0.065638 -1.264634 12 8 0 -6.275858 -0.090813 0.821254 13 1 0 -6.337678 0.507394 0.058416 14 8 0 -4.837193 -3.359216 1.110115 15 1 0 -4.660341 -3.947109 1.861103 16 6 0 -2.363579 0.203716 2.859243 17 8 0 -2.574925 0.675660 4.078524 18 8 0 -1.300533 0.471142 2.313061 19 6 0 -3.825595 0.600586 4.798937 20 1 0 -3.927568 -0.374423 5.278378 21 1 0 -3.744630 1.370682 5.565496 22 1 0 -4.673594 0.798237 4.140665 23 6 0 -2.619910 0.984926 -2.707190 24 6 0 -1.202708 -0.725296 -1.648477 25 6 0 -1.881752 -1.836521 -2.491418 26 6 0 -3.299203 -1.419335 -2.995309 27 6 0 -3.774822 -0.024757 -2.545531 28 1 0 -2.451246 1.117866 -3.785218 29 1 0 -1.991626 -2.694753 -1.812731 30 1 0 -3.182776 -1.348241 -4.086159 31 1 0 -4.555526 0.297984 -3.238860 32 1 0 -1.593964 -0.798642 -0.625640 33 8 0 -1.397338 0.604685 -2.109351 34 8 0 0.181084 -0.841645 -1.476782 35 8 0 -1.145274 -2.223423 -3.636995 36 1 0 -0.397869 -2.777862 -3.329079 37 8 0 -4.321160 -2.339402 -2.668051 38 1 0 -4.164212 -3.161629 -3.158497 39 6 0 -2.992322 2.354166 -2.124125 40 8 0 -4.021039 2.883675 -2.781234 41 8 0 -2.404014 2.889573 -1.204870 42 6 0 1.947139 0.513656 -2.463640 43 6 0 2.766545 -0.655773 -0.476157 44 6 0 3.100650 -1.764270 -1.490833 45 6 0 2.010156 -1.933458 -2.589128 46 6 0 1.062781 -0.730219 -2.623950 47 1 0 2.804434 0.405546 -3.145202 48 1 0 3.191810 -2.697267 -0.913952 49 1 0 2.552894 -1.956725 -3.543834 50 1 0 0.491575 -0.686493 -3.548410 51 1 0 1.927753 -0.970819 0.151986 52 8 0 2.416026 0.590813 -1.122022 53 8 0 3.897308 -0.417055 0.296877 54 8 0 4.305378 -1.451572 -2.172191 55 1 0 4.945763 -1.165984 -1.497081 56 8 0 1.209327 -3.103381 -2.438072 57 1 0 1.765441 -3.882087 -2.599743 58 6 0 1.257111 1.809600 -2.891237 59 8 0 1.472472 2.822973 -2.028733 60 8 0 0.648905 1.909341 -3.930118 61 6 0 0.889075 4.098065 -2.410528 62 1 0 1.152010 4.338723 -3.441355 63 1 0 -0.196596 4.040528 -2.302488 64 1 0 1.312562 4.823494 -1.716881 65 6 0 4.908882 -0.571006 2.450636 66 6 0 6.087388 1.467832 2.194664 67 6 0 4.904793 2.152826 1.483526 68 6 0 3.577233 1.468313 1.875674 69 6 0 3.693725 -0.056236 1.678543 70 1 0 4.762623 -0.355976 3.520042 71 1 0 5.047222 2.024213 0.404897 72 1 0 3.383417 1.644530 2.939750 73 1 0 2.790173 -0.558877 2.044756 74 1 0 7.037910 1.820635 1.781873 75 8 0 6.100835 0.068582 1.997647 76 8 0 5.969174 1.818746 3.562681 77 1 0 6.793882 1.577181 4.014315 78 8 0 4.906205 3.539988 1.731565 79 1 0 5.048127 3.646285 2.688277 80 8 0 2.465554 2.023581 1.186426 81 1 0 2.639314 1.928323 0.228246 82 6 0 5.062604 -2.087760 2.316559 83 8 0 6.271691 -2.490765 2.717082 84 8 0 4.172745 -2.824238 1.945337 85 6 0 6.506416 -3.914240 2.663674 86 1 0 6.393959 -4.277480 1.639544 87 1 0 7.529812 -4.049658 3.011110 88 1 0 5.802115 -4.439308 3.313388 89 6 0 -4.479979 4.179535 -2.328846 90 1 0 -3.677488 4.914128 -2.423001 91 1 0 -5.313364 4.431822 -2.982474 92 1 0 -4.804290 4.118683 -1.287858 93 19 0 -0.263435 1.731417 0.306824 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0728788 0.0347571 0.0328276 Leave Link 202 at Thu Oct 23 11:32:36 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9222.7468172818 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 11:32:36 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= 1.03D-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= 830 836 836 837 838 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 11:32:39 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 11:32:39 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_input0817-190058/Gau-87268.chk" B after Tr= -0.003942 0.007154 0.003641 Rot= 1.000000 0.000737 0.000414 0.000109 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= -3495.86458034171 Leave Link 401 at Thu Oct 23 11:32:58 2014, MaxMem= 1048576000 cpu: 153.7 (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= -3496.04459552324 DIIS: error= 3.55D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.04459552324 IErMin= 1 ErrMin= 3.55D-03 ErrMax= 3.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-02 BMatP= 2.64D-02 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.55D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.900 Goal= None Shift= 0.000 GapD= 0.900 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.35D-04 MaxDP=3.55D-02 OVMax= 3.98D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.35D-04 CP: 1.00D+00 E= -3496.09229127956 Delta-E= -0.047695756313 Rises=F Damp=F DIIS: error= 8.92D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09229127956 IErMin= 2 ErrMin= 8.92D-04 ErrMax= 8.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-04 BMatP= 2.64D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.92D-03 Coeff-Com: -0.369D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.366D-01 0.104D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.49D-05 MaxDP=1.15D-02 DE=-4.77D-02 OVMax= 1.53D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 7.28D-05 CP: 9.99D-01 1.05D+00 E= -3496.09150932573 Delta-E= 0.000781953826 Rises=F Damp=F DIIS: error= 1.49D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09229127956 IErMin= 2 ErrMin= 8.92D-04 ErrMax= 1.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-03 BMatP= 8.52D-04 IDIUse=3 WtCom= 2.06D-01 WtEn= 7.94D-01 Coeff-Com: -0.506D-01 0.677D+00 0.373D+00 Coeff-En: 0.000D+00 0.659D+00 0.341D+00 Coeff: -0.104D-01 0.662D+00 0.348D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.75D-05 MaxDP=9.52D-03 DE= 7.82D-04 OVMax= 1.02D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.82D-05 CP: 9.99D-01 1.07D+00 4.04D-01 E= -3496.09320832177 Delta-E= -0.001698996035 Rises=F Damp=F DIIS: error= 2.36D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09320832177 IErMin= 4 ErrMin= 2.36D-04 ErrMax= 2.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-05 BMatP= 8.52D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.36D-03 Coeff-Com: -0.193D-01 0.208D+00 0.171D+00 0.640D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.193D-01 0.208D+00 0.171D+00 0.641D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=1.66D-03 DE=-1.70D-03 OVMax= 2.88D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.48D-06 CP: 9.99D-01 1.08D+00 4.29D-01 6.96D-01 E= -3496.09323797401 Delta-E= -0.000029652248 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09323797401 IErMin= 5 ErrMin= 1.02D-04 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-05 BMatP= 5.14D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.643D-02 0.557D-01 0.679D-01 0.415D+00 0.468D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.233D+00 0.767D+00 Coeff: -0.642D-02 0.556D-01 0.678D-01 0.415D+00 0.468D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.56D-06 MaxDP=5.58D-04 DE=-2.97D-05 OVMax= 9.43D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.24D-06 CP: 9.99D-01 1.08D+00 4.41D-01 8.06D-01 6.11D-01 E= -3496.09325104879 Delta-E= -0.000013074776 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09325104879 IErMin= 6 ErrMin= 1.70D-05 ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-07 BMatP= 1.73D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.778D-03 0.493D-03 0.123D-01 0.121D+00 0.208D+00 0.659D+00 Coeff: -0.778D-03 0.493D-03 0.123D-01 0.121D+00 0.208D+00 0.659D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=1.18D-04 DE=-1.31D-05 OVMax= 3.61D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.41D-07 CP: 9.99D-01 1.08D+00 4.44D-01 8.21D-01 6.51D-01 CP: 6.97D-01 E= -3496.09325138016 Delta-E= -0.000000331371 Rises=F Damp=F DIIS: error= 8.88D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09325138016 IErMin= 7 ErrMin= 8.88D-06 ErrMax= 8.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-07 BMatP= 5.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.408D-03-0.838D-02-0.151D-02 0.231D-01 0.754D-01 0.432D+00 Coeff-Com: 0.479D+00 Coeff: 0.408D-03-0.838D-02-0.151D-02 0.231D-01 0.754D-01 0.432D+00 Coeff: 0.479D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.67D-07 MaxDP=6.61D-05 DE=-3.31D-07 OVMax= 1.94D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.20D-07 CP: 9.99D-01 1.08D+00 4.44D-01 8.22D-01 6.56D-01 CP: 7.93D-01 5.13D-01 E= -3496.09325155097 Delta-E= -0.000000170812 Rises=F Damp=F DIIS: error= 2.25D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09325155097 IErMin= 8 ErrMin= 2.25D-06 ErrMax= 2.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-08 BMatP= 2.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-03-0.496D-02-0.215D-02 0.100D-02 0.226D-01 0.185D+00 Coeff-Com: 0.286D+00 0.512D+00 Coeff: 0.315D-03-0.496D-02-0.215D-02 0.100D-02 0.226D-01 0.185D+00 Coeff: 0.286D+00 0.512D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.81D-07 MaxDP=1.88D-05 DE=-1.71D-07 OVMax= 5.61D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.14D-07 CP: 9.99D-01 1.08D+00 4.44D-01 8.22D-01 6.61D-01 CP: 7.96D-01 5.80D-01 6.16D-01 E= -3496.09325156623 Delta-E= -0.000000015256 Rises=F Damp=F DIIS: error= 5.38D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09325156623 IErMin= 9 ErrMin= 5.38D-07 ErrMax= 5.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-09 BMatP= 1.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.931D-04-0.121D-02-0.797D-03-0.240D-02 0.647D-03 0.310D-01 Coeff-Com: 0.726D-01 0.264D+00 0.636D+00 Coeff: 0.931D-04-0.121D-02-0.797D-03-0.240D-02 0.647D-03 0.310D-01 Coeff: 0.726D-01 0.264D+00 0.636D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.29D-08 MaxDP=5.93D-06 DE=-1.53D-08 OVMax= 7.17D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.90D-08 CP: 9.99D-01 1.08D+00 4.44D-01 8.22D-01 6.61D-01 CP: 8.00D-01 5.87D-01 6.83D-01 7.82D-01 E= -3496.09325156764 Delta-E= -0.000000001408 Rises=F Damp=F DIIS: error= 2.29D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.09325156764 IErMin=10 ErrMin= 2.29D-07 ErrMax= 2.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-10 BMatP= 1.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-04-0.115D-03-0.210D-03-0.152D-02-0.230D-02-0.350D-02 Coeff-Com: 0.840D-02 0.969D-01 0.376D+00 0.527D+00 Coeff: 0.177D-04-0.115D-03-0.210D-03-0.152D-02-0.230D-02-0.350D-02 Coeff: 0.840D-02 0.969D-01 0.376D+00 0.527D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.15D-08 MaxDP=2.01D-06 DE=-1.41D-09 OVMax= 3.00D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.43D-08 CP: 9.99D-01 1.08D+00 4.44D-01 8.22D-01 6.61D-01 CP: 8.01D-01 5.89D-01 7.00D-01 8.28D-01 6.50D-01 E= -3496.09325156825 Delta-E= -0.000000000617 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.09325156825 IErMin=11 ErrMin= 1.05D-07 ErrMax= 1.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-11 BMatP= 2.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-05 0.874D-04-0.237D-04-0.619D-03-0.145D-02-0.596D-02 Coeff-Com: -0.404D-02 0.267D-01 0.150D+00 0.323D+00 0.513D+00 Coeff: -0.117D-05 0.874D-04-0.237D-04-0.619D-03-0.145D-02-0.596D-02 Coeff: -0.404D-02 0.267D-01 0.150D+00 0.323D+00 0.513D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.93D-09 MaxDP=7.97D-07 DE=-6.17D-10 OVMax= 2.00D-06 SCF Done: E(RB3LYP) = -3496.09325157 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0075 KE= 3.470055216721D+03 PE=-2.661833499362D+04 EE= 1.042943970805D+04 Leave Link 502 at Thu Oct 23 11:38:19 2014, MaxMem= 1048576000 cpu: 2555.1 (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 11:38:19 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 11:38:19 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 11:39:48 2014, MaxMem= 1048576000 cpu: 704.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.01249785D+00-4.35429730D-01 9.50180086D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001753591 -0.005387952 0.004640457 2 6 -0.001248497 -0.001223548 0.002009760 3 6 -0.000894596 -0.000054099 0.000776276 4 6 -0.002108491 0.000798970 0.000797163 5 6 0.000104771 0.000283934 -0.000293533 6 1 0.000472441 -0.000327429 -0.000441520 7 1 -0.000101540 0.000036890 -0.000468740 8 1 0.000533524 -0.000173828 -0.000033689 9 1 0.000185129 0.000006990 -0.000975525 10 8 -0.000920067 0.000633779 -0.001415282 11 8 0.001942698 0.001480485 -0.001570167 12 8 0.000991086 -0.000105054 -0.000303076 13 1 -0.000291063 -0.000166949 -0.000085626 14 8 0.000766416 0.000298725 0.000306374 15 1 0.000009510 -0.000211907 0.000083063 16 6 -0.000775790 0.013616599 -0.016456069 17 8 -0.000811013 -0.004915523 0.008786227 18 8 0.000360556 -0.005089864 0.003872422 19 6 0.001337422 0.001311285 -0.001237727 20 1 -0.000241104 -0.000541341 0.000464166 21 1 -0.000569176 0.000414452 -0.000105618 22 1 -0.000161708 -0.000435765 0.000055265 23 6 -0.002201892 0.001181270 0.001154326 24 6 0.001236668 -0.001217480 0.001990776 25 6 -0.000515529 -0.000224465 -0.000642807 26 6 0.001962450 0.002131980 -0.000316131 27 6 -0.000225446 -0.000746446 -0.000934979 28 1 -0.000570109 -0.000121973 -0.000009248 29 1 -0.000939811 0.000664734 0.000586988 30 1 0.000583074 0.001541870 0.000132142 31 1 -0.000552403 -0.000871359 0.000690779 32 1 0.001013383 -0.001324804 -0.000793423 33 8 -0.000470043 0.002006125 -0.001513031 34 8 0.001093668 -0.002490564 -0.001637708 35 8 -0.003103011 -0.001930615 0.000163751 36 1 0.001545069 0.001023200 -0.000257578 37 8 -0.000745394 -0.000980164 0.000382280 38 1 0.000378062 -0.000253818 -0.000092084 39 6 0.000279605 -0.001252144 -0.001619311 40 8 -0.000108898 -0.000045774 0.000601388 41 8 0.001365706 0.001714754 0.001844340 42 6 -0.000015188 0.000110333 0.000618152 43 6 -0.000444265 -0.001156267 -0.000855085 44 6 -0.000053287 -0.000304911 0.000097313 45 6 0.000832435 0.001143785 -0.000968317 46 6 -0.001703597 0.001606821 0.001624168 47 1 -0.000256301 -0.000068635 -0.000489796 48 1 0.000160908 0.000223786 -0.000129068 49 1 -0.000236979 -0.000679877 0.000115867 50 1 0.000469115 0.000133892 -0.000212443 51 1 -0.000060498 0.000616066 0.000235994 52 8 -0.000900218 0.001559639 0.000709171 53 8 0.000452847 0.002660383 0.000830983 54 8 -0.000320010 -0.000069824 -0.000027130 55 1 0.000019788 -0.000107517 0.000241408 56 8 0.001084582 -0.001617825 0.001277197 57 1 0.000176432 -0.000249801 -0.000102144 58 6 0.002207218 -0.000810267 0.000605840 59 8 -0.003918926 0.000334168 0.001715397 60 8 -0.000149028 -0.000376209 -0.000849472 61 6 0.001389530 -0.001696618 0.000816823 62 1 -0.000109104 0.000084275 0.000050487 63 1 -0.000235976 0.001099099 -0.000741812 64 1 0.000059660 0.000277818 -0.000107594 65 6 0.000112478 -0.000287368 -0.000565907 66 6 -0.000176491 0.001827147 0.001200217 67 6 -0.001006726 -0.000966170 -0.000247013 68 6 0.001301828 -0.000343999 0.000038148 69 6 -0.000112163 -0.002370525 0.000211254 70 1 -0.000548983 0.000017708 -0.000051156 71 1 0.000132632 0.000456735 0.000034301 72 1 0.000154577 0.000523916 -0.000314871 73 1 -0.000058468 0.000694556 -0.000040004 74 1 -0.000063496 -0.000341210 -0.000389691 75 8 -0.000063758 -0.001503174 0.001079290 76 8 0.000187389 -0.000372157 -0.000936351 77 1 0.000020086 0.000144107 0.000116031 78 8 0.000527449 0.000236982 0.000157678 79 1 -0.000244490 0.000128152 0.000025764 80 8 -0.002299421 -0.000607415 -0.003013492 81 1 0.000881503 0.000076429 0.000839350 82 6 0.002092266 0.000785525 -0.000163333 83 8 -0.000545984 -0.000541329 -0.000632324 84 8 -0.000856990 -0.000569075 0.000403866 85 6 -0.000095169 0.000612879 0.000102094 86 1 0.000041004 -0.000096550 -0.000001845 87 1 0.000020726 -0.000105895 0.000012698 88 1 0.000023251 -0.000050308 -0.000021027 89 6 0.000063767 -0.000290522 -0.000259395 90 1 -0.000023725 0.000037669 -0.000015087 91 1 -0.000041397 0.000074886 0.000074319 92 1 -0.000053650 0.000067876 0.000019764 93 19 0.001823568 0.000995640 -0.000254289 ------------------------------------------------------------------- Cartesian Forces: Max 0.016456069 RMS 0.001784541 Leave Link 716 at Thu Oct 23 11:39:48 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009000614 RMS 0.000970579 Search for a local minimum. Step number 14 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .97058D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 DE= -2.50D-03 DEPred=-4.34D-03 R= 5.77D-01 TightC=F SS= 1.41D+00 RLast= 6.47D-01 DXNew= 8.4853D-01 1.9407D+00 Trust test= 5.77D-01 RLast= 6.47D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 0 -1 -1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.00306 0.00322 0.00438 0.00499 Eigenvalues --- 0.00567 0.00577 0.00778 0.00830 0.00854 Eigenvalues --- 0.00915 0.00935 0.01016 0.01093 0.01146 Eigenvalues --- 0.01210 0.01293 0.01334 0.01440 0.01469 Eigenvalues --- 0.01499 0.01504 0.01508 0.01510 0.01522 Eigenvalues --- 0.01540 0.01564 0.01574 0.01599 0.01616 Eigenvalues --- 0.01658 0.01677 0.01713 0.01738 0.01758 Eigenvalues --- 0.01817 0.01841 0.01981 0.02175 0.02217 Eigenvalues --- 0.02240 0.02330 0.02348 0.02569 0.02677 Eigenvalues --- 0.02743 0.02857 0.03013 0.03100 0.03311 Eigenvalues --- 0.03359 0.03528 0.03767 0.03984 0.04127 Eigenvalues --- 0.04278 0.04329 0.04424 0.04439 0.04560 Eigenvalues --- 0.04586 0.04619 0.04695 0.04863 0.04874 Eigenvalues --- 0.04908 0.04949 0.05048 0.05071 0.05153 Eigenvalues --- 0.05232 0.05251 0.05289 0.05492 0.05510 Eigenvalues --- 0.05594 0.05697 0.05735 0.06036 0.06061 Eigenvalues --- 0.06161 0.06242 0.06345 0.06503 0.06562 Eigenvalues --- 0.06623 0.06665 0.06896 0.06944 0.07050 Eigenvalues --- 0.07101 0.07156 0.07194 0.07330 0.07385 Eigenvalues --- 0.07570 0.07729 0.07807 0.07870 0.08159 Eigenvalues --- 0.08196 0.08367 0.08596 0.09171 0.09609 Eigenvalues --- 0.09685 0.09924 0.10179 0.10338 0.10374 Eigenvalues --- 0.10563 0.10703 0.10788 0.10813 0.10815 Eigenvalues --- 0.10884 0.11147 0.11331 0.11722 0.12377 Eigenvalues --- 0.12486 0.12836 0.13878 0.14250 0.14802 Eigenvalues --- 0.15068 0.15439 0.15736 0.15863 0.15933 Eigenvalues --- 0.15984 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16021 0.16033 Eigenvalues --- 0.16089 0.16162 0.16499 0.17084 0.17187 Eigenvalues --- 0.17331 0.17615 0.17996 0.18625 0.18818 Eigenvalues --- 0.18989 0.19588 0.19752 0.19964 0.20136 Eigenvalues --- 0.20306 0.21116 0.21631 0.23005 0.23763 Eigenvalues --- 0.23869 0.23948 0.24529 0.24791 0.24931 Eigenvalues --- 0.24956 0.24978 0.24991 0.24999 0.25002 Eigenvalues --- 0.25292 0.25426 0.25529 0.25690 0.25856 Eigenvalues --- 0.26203 0.26347 0.26503 0.26615 0.26735 Eigenvalues --- 0.26844 0.26978 0.27204 0.27486 0.28052 Eigenvalues --- 0.28157 0.29339 0.30093 0.30768 0.30908 Eigenvalues --- 0.31156 0.31310 0.31419 0.31448 0.31468 Eigenvalues --- 0.31500 0.31530 0.31581 0.31616 0.31682 Eigenvalues --- 0.31729 0.31827 0.31892 0.31911 0.31941 Eigenvalues --- 0.32102 0.32602 0.34006 0.34139 0.34144 Eigenvalues --- 0.34228 0.34238 0.34240 0.34242 0.34246 Eigenvalues --- 0.34376 0.34430 0.34455 0.34460 0.35768 Eigenvalues --- 0.36959 0.38055 0.38627 0.38915 0.39178 Eigenvalues --- 0.39914 0.40172 0.40904 0.41324 0.41844 Eigenvalues --- 0.41894 0.42385 0.43298 0.43365 0.43370 Eigenvalues --- 0.43429 0.43507 0.43627 0.43959 0.44135 Eigenvalues --- 0.44669 0.44815 0.44933 0.45673 0.45782 Eigenvalues --- 0.46974 0.48247 0.49819 0.52502 0.53072 Eigenvalues --- 0.54657 0.54861 0.55852 0.57311 0.57649 Eigenvalues --- 0.57831 0.58025 0.58110 0.58170 0.58203 Eigenvalues --- 0.58357 0.71651 0.92046 0.97003 0.97972 Eigenvalues --- 0.98671 1.19400 2.07798 RFO step: Lambda=-4.09834311D-03 EMin= 2.53114940D-03 Quartic linear search produced a step of -0.16643. Iteration 1 RMS(Cart)= 0.08000688 RMS(Int)= 0.00101763 Iteration 2 RMS(Cart)= 0.00251606 RMS(Int)= 0.00017847 Iteration 3 RMS(Cart)= 0.00000281 RMS(Int)= 0.00017847 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017847 ITry= 1 IFail=0 DXMaxC= 4.24D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53746 0.00003 -0.00020 -0.00140 -0.00159 2.53587 R2 2.57855 0.00002 -0.00002 -0.00136 -0.00137 2.57718 R3 2.84804 -0.00109 0.00130 -0.00974 -0.00844 2.83960 R4 2.89008 0.00023 0.00018 -0.00160 -0.00142 2.88866 R5 2.06093 0.00034 -0.00002 0.00092 0.00090 2.06183 R6 2.74432 -0.00140 -0.00066 -0.00013 -0.00079 2.74353 R7 2.62876 0.00047 0.00004 -0.00010 -0.00006 2.62869 R8 2.88875 0.00000 0.00038 0.00117 0.00154 2.89029 R9 2.07282 0.00025 -0.00003 0.00016 0.00013 2.07295 R10 2.67353 -0.00070 0.00018 -0.00208 -0.00190 2.67163 R11 2.84747 0.00061 0.00035 0.00150 0.00184 2.84932 R12 2.07707 -0.00015 0.00025 -0.00268 -0.00243 2.07464 R13 2.70236 0.00002 -0.00030 0.00203 0.00173 2.70409 R14 2.04774 0.00004 0.00042 -0.00226 -0.00185 2.04589 R15 2.71710 -0.00155 -0.00009 -0.00551 -0.00560 2.71151 R16 1.83566 -0.00002 -0.00017 0.00164 0.00147 1.83712 R17 1.83301 0.00020 -0.00022 0.00233 0.00210 1.83512 R18 2.50276 0.00592 0.00007 0.01110 0.01117 2.51393 R19 2.31435 -0.00253 -0.00031 -0.00168 -0.00198 2.31237 R20 2.73117 -0.00077 0.00054 -0.00224 -0.00170 2.72946 R21 2.06223 0.00071 -0.00017 0.00214 0.00197 2.06420 R22 2.05903 0.00018 -0.00003 0.00042 0.00039 2.05943 R23 2.06274 0.00001 0.00009 -0.00031 -0.00021 2.06252 R24 2.91497 -0.00037 0.00006 -0.00221 -0.00221 2.91276 R25 2.07721 -0.00009 0.00015 -0.00218 -0.00203 2.07518 R26 2.67026 0.00108 0.00027 0.00399 0.00425 2.67451 R27 2.89903 -0.00039 -0.00017 0.00012 -0.00005 2.89899 R28 2.93150 0.00076 -0.00089 0.00255 0.00162 2.93312 R29 2.07410 -0.00080 0.00041 -0.00431 -0.00391 2.07019 R30 2.68523 0.00303 -0.00075 0.01189 0.01118 2.69641 R31 2.64420 0.00176 0.00007 0.00455 0.00458 2.64878 R32 2.95010 -0.00059 0.00012 -0.00562 -0.00551 2.94459 R33 2.07805 -0.00006 0.00017 -0.00219 -0.00202 2.07604 R34 2.67544 -0.00049 -0.00024 0.00101 0.00076 2.67620 R35 2.91126 -0.00112 0.00065 -0.00997 -0.00928 2.90198 R36 2.07746 0.00003 0.00027 -0.00263 -0.00236 2.07510 R37 2.67115 0.00114 -0.00017 0.00422 0.00405 2.67521 R38 2.06522 -0.00030 0.00026 -0.00311 -0.00285 2.06237 R39 5.68208 0.00070 0.00420 0.00692 0.01121 5.69329 R40 2.74225 -0.00126 -0.00013 -0.00369 -0.00392 2.73833 R41 5.97569 0.00050 0.00145 0.02160 0.02282 5.99851 R42 1.85235 0.00052 -0.00015 0.00235 0.00220 1.85454 R43 1.83335 0.00032 -0.00015 0.00195 0.00180 1.83515 R44 2.51442 -0.00014 0.00045 -0.00249 -0.00204 2.51238 R45 2.29724 0.00208 -0.00042 0.00377 0.00336 2.30060 R46 2.73491 -0.00014 -0.00008 0.00023 0.00015 2.73505 R47 5.41420 -0.00028 0.02842 -0.10657 -0.07815 5.33605 R48 2.89998 -0.00011 0.00091 -0.00500 -0.00403 2.89595 R49 2.07970 0.00011 0.00020 -0.00124 -0.00104 2.07866 R50 2.68962 -0.00185 0.00013 -0.00320 -0.00307 2.68655 R51 2.88977 -0.00144 0.00051 -0.00767 -0.00709 2.88268 R52 2.90917 -0.00008 0.00012 -0.00301 -0.00289 2.90628 R53 2.06784 0.00000 -0.00003 -0.00151 -0.00155 2.06629 R54 2.73455 -0.00084 -0.00052 0.00181 0.00130 2.73584 R55 2.62746 -0.00083 -0.00032 0.00335 0.00303 2.63049 R56 2.94219 0.00028 0.00035 -0.00154 -0.00118 2.94100 R57 2.08006 -0.00024 0.00009 -0.00230 -0.00221 2.07785 R58 2.68141 -0.00040 -0.00017 -0.00002 -0.00019 2.68122 R59 2.89475 0.00267 0.00083 0.00226 0.00308 2.89782 R60 2.07575 -0.00020 0.00020 -0.00270 -0.00249 2.07326 R61 2.69434 0.00095 -0.00012 0.00308 0.00297 2.69731 R62 2.05521 -0.00006 0.00042 -0.00343 -0.00302 2.05220 R63 2.72582 -0.00265 -0.00022 -0.00182 -0.00204 2.72378 R64 1.83938 0.00015 -0.00022 0.00223 0.00201 1.84139 R65 1.83389 0.00032 -0.00019 0.00234 0.00214 1.83604 R66 2.54743 0.00089 0.00030 0.00010 0.00055 2.54798 R67 2.28269 0.00078 -0.00010 0.00076 0.00066 2.28335 R68 2.74627 -0.00114 -0.00034 -0.00086 -0.00109 2.74518 R69 5.87328 -0.00219 0.01532 -0.08871 -0.07327 5.80001 R70 2.06115 -0.00005 0.00012 -0.00063 -0.00051 2.06064 R71 2.06462 0.00005 0.00007 -0.00144 -0.00135 2.06327 R72 2.05862 0.00014 -0.00001 0.00040 0.00039 2.05901 R73 6.58563 0.00056 -0.00617 0.01679 0.01051 6.59614 R74 2.88932 -0.00009 0.00017 -0.00160 -0.00145 2.88787 R75 2.07978 0.00003 0.00010 -0.00139 -0.00128 2.07849 R76 2.69578 -0.00055 0.00021 -0.00261 -0.00240 2.69337 R77 2.89205 0.00005 0.00059 -0.00373 -0.00314 2.88892 R78 2.91132 0.00045 0.00039 -0.00322 -0.00281 2.90851 R79 2.06867 -0.00002 0.00013 -0.00163 -0.00150 2.06717 R80 2.67040 0.00153 0.00017 0.00312 0.00331 2.67371 R81 2.67821 -0.00087 -0.00010 -0.00182 -0.00193 2.67628 R82 2.91824 -0.00052 0.00001 -0.00265 -0.00264 2.91560 R83 2.07032 -0.00007 0.00013 -0.00216 -0.00203 2.06829 R84 2.66293 0.00039 -0.00013 0.00221 0.00208 2.66501 R85 2.91329 -0.00106 0.00054 -0.00231 -0.00179 2.91150 R86 2.07085 -0.00025 0.00004 -0.00189 -0.00185 2.06900 R87 2.68528 0.00196 0.00052 0.00081 0.00133 2.68662 R88 2.07282 -0.00028 0.00032 -0.00365 -0.00333 2.06949 R89 1.83456 0.00003 -0.00014 0.00155 0.00141 1.83597 R90 1.83871 0.00000 -0.00021 0.00185 0.00164 1.84035 R91 1.84901 -0.00067 -0.00002 -0.00021 -0.00023 1.84879 R92 2.52455 -0.00061 0.00014 -0.00235 -0.00221 2.52234 R93 2.29277 0.00085 0.00003 0.00059 0.00063 2.29340 R94 2.72817 -0.00036 0.00010 -0.00095 -0.00085 2.72732 R95 2.06442 0.00003 -0.00001 0.00009 0.00008 2.06450 R96 2.05832 0.00004 0.00001 -0.00004 -0.00003 2.05829 R97 2.06479 0.00000 0.00000 -0.00006 -0.00005 2.06474 R98 2.06360 0.00001 0.00001 -0.00004 -0.00004 2.06356 R99 2.05747 0.00001 0.00005 -0.00029 -0.00024 2.05722 R100 2.06364 0.00003 0.00002 0.00004 0.00006 2.06370 A1 2.17622 0.00002 0.00004 0.00071 0.00070 2.17692 A2 2.18951 0.00075 0.00308 -0.00483 -0.00174 2.18777 A3 1.91413 -0.00072 -0.00290 0.00468 0.00180 1.91593 A4 1.89623 0.00032 -0.00025 0.00999 0.00972 1.90594 A5 1.94202 0.00028 -0.00026 0.00249 0.00212 1.94414 A6 1.89275 0.00126 0.00465 -0.00954 -0.00485 1.88790 A7 1.88708 0.00008 -0.00073 0.00770 0.00692 1.89401 A8 1.98650 -0.00029 0.00068 -0.00938 -0.00864 1.97786 A9 1.85991 -0.00168 -0.00423 -0.00135 -0.00558 1.85433 A10 1.90239 0.00018 -0.00063 0.00754 0.00687 1.90926 A11 1.87374 -0.00025 0.00058 -0.00556 -0.00497 1.86877 A12 1.94761 -0.00026 0.00019 -0.00599 -0.00581 1.94180 A13 1.90048 0.00037 -0.00008 0.00019 0.00013 1.90061 A14 1.88089 -0.00026 -0.00027 0.00189 0.00164 1.88253 A15 1.95787 0.00025 0.00018 0.00231 0.00246 1.96033 A16 1.91000 -0.00021 0.00026 0.00416 0.00436 1.91436 A17 1.88492 -0.00014 -0.00052 -0.00013 -0.00065 1.88427 A18 1.85037 0.00043 -0.00039 0.00036 0.00000 1.85037 A19 1.90583 0.00060 -0.00017 0.00521 0.00505 1.91088 A20 1.97515 -0.00082 0.00069 -0.01077 -0.01006 1.96509 A21 1.93484 0.00014 0.00007 0.00146 0.00153 1.93638 A22 2.11853 -0.00006 -0.00043 0.00004 -0.00047 2.11806 A23 2.09048 -0.00025 -0.00039 0.00068 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-1.13542 D253 0.91612 0.00030 0.00129 -0.00454 -0.00326 0.91286 D254 -1.13624 0.00018 0.00135 -0.00851 -0.00715 -1.14339 D255 3.11512 0.00038 0.00143 -0.00440 -0.00298 3.11214 D256 -1.23116 0.00001 0.00131 -0.00823 -0.00692 -1.23808 D257 2.99967 -0.00011 0.00137 -0.01219 -0.01081 2.98885 D258 0.96784 0.00009 0.00145 -0.00809 -0.00664 0.96120 D259 -1.01890 -0.00012 -0.00082 0.00586 0.00505 -1.01385 D260 -3.11586 0.00027 -0.00057 0.00934 0.00877 -3.10709 D261 1.06228 0.00009 -0.00018 0.00462 0.00445 1.06674 D262 -2.92458 -0.00003 0.00193 -0.00017 0.00175 -2.92283 D263 -0.83483 0.00009 0.00212 -0.00192 0.00019 -0.83464 D264 1.20949 0.00014 0.00180 -0.00126 0.00056 1.21005 D265 -0.88818 -0.00031 -0.00069 0.00876 0.00808 -0.88010 D266 1.16001 0.00017 0.00004 0.01321 0.01324 1.17325 D267 -3.08697 0.00099 0.00015 0.01407 0.01423 -3.07274 D268 1.15945 -0.00045 -0.00055 0.01007 0.00954 1.16899 D269 -3.07554 0.00004 0.00018 0.01452 0.01469 -3.06085 D270 -1.03933 0.00085 0.00030 0.01538 0.01568 -1.02365 D271 -3.06458 -0.00038 -0.00083 0.01069 0.00987 -3.05471 D272 -1.01639 0.00010 -0.00010 0.01513 0.01502 -1.00137 D273 1.01982 0.00092 0.00001 0.01600 0.01601 1.03583 D274 -0.81212 -0.00011 -0.00472 0.00241 -0.00230 -0.81443 D275 1.35842 -0.00034 -0.00480 0.00413 -0.00068 1.35775 D276 -2.85281 0.00002 -0.00497 0.00686 0.00190 -2.85092 D277 -1.11406 -0.00184 -0.00003 -0.02248 -0.02250 -1.13656 D278 0.94831 -0.00011 0.00037 -0.01643 -0.01607 0.93224 D279 3.04722 0.00034 0.00096 -0.01611 -0.01516 3.03205 D280 3.10086 -0.00158 -0.00068 -0.02253 -0.02320 3.07765 D281 -1.11997 0.00014 -0.00027 -0.01648 -0.01677 -1.13673 D282 0.97895 0.00060 0.00031 -0.01616 -0.01586 0.96308 D283 1.08021 -0.00194 -0.00081 -0.02625 -0.02705 1.05316 D284 -3.14061 -0.00021 -0.00040 -0.02020 -0.02062 3.12196 D285 -1.04170 0.00024 0.00018 -0.01988 -0.01971 -1.06141 D286 1.01015 -0.00040 -0.00063 -0.01747 -0.01810 0.99205 D287 -1.16350 -0.00004 0.00044 -0.01815 -0.01771 -1.18121 D288 3.08233 -0.00037 -0.00015 -0.02125 -0.02140 3.06093 D289 3.11395 -0.00020 0.00057 -0.00706 -0.00649 3.10746 D290 0.02284 0.00003 0.00201 -0.00778 -0.00576 0.01708 D291 1.04578 0.00003 -0.00025 0.00170 0.00145 1.04722 D292 3.13123 0.00004 -0.00023 0.00195 0.00173 3.13296 D293 -1.06351 0.00002 -0.00020 0.00193 0.00173 -1.06179 Item Value Threshold Converged? Maximum Force 0.009001 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.424177 0.001800 NO RMS Displacement 0.079810 0.001200 NO Predicted change in Energy=-2.705907D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 11:39:48 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 -3.369062 -0.478014 2.043998 2 6 0 -4.153767 -0.820621 -0.200669 3 6 0 -5.489990 -1.225859 0.421385 4 6 0 -5.233444 -2.078168 1.665190 5 6 0 -4.202607 -1.406896 2.537090 6 1 0 -6.020401 -1.833255 -0.322290 7 1 0 -6.178720 -2.165418 2.216664 8 1 0 -4.140050 -1.685819 3.581311 9 1 0 -3.610311 -1.718167 -0.499846 10 8 0 -3.334998 -0.078078 0.740615 11 8 0 -4.412500 0.044821 -1.258531 12 8 0 -6.235188 -0.092073 0.818799 13 1 0 -6.308595 0.483285 0.038621 14 8 0 -4.800804 -3.355322 1.186339 15 1 0 -4.616789 -3.926845 1.949580 16 6 0 -2.270332 0.200084 2.812726 17 8 0 -2.433752 0.572159 4.079451 18 8 0 -1.196320 0.418396 2.268510 19 6 0 -3.677666 0.517313 4.811487 20 1 0 -3.809698 -0.472648 5.253895 21 1 0 -3.570308 1.253813 5.607546 22 1 0 -4.525013 0.767309 4.170591 23 6 0 -2.620264 0.992342 -2.698271 24 6 0 -1.177601 -0.738163 -1.674231 25 6 0 -1.892815 -1.851806 -2.485034 26 6 0 -3.295927 -1.407428 -2.996731 27 6 0 -3.771544 -0.020336 -2.540629 28 1 0 -2.475205 1.139096 -3.776845 29 1 0 -2.033939 -2.678309 -1.775191 30 1 0 -3.168313 -1.317409 -4.083667 31 1 0 -4.561336 0.300238 -3.222193 32 1 0 -1.546696 -0.812055 -0.645432 33 8 0 -1.383982 0.596662 -2.134276 34 8 0 0.210415 -0.863523 -1.524627 35 8 0 -1.184737 -2.316021 -3.620249 36 1 0 -0.437643 -2.866006 -3.300129 37 8 0 -4.329202 -2.321397 -2.678789 38 1 0 -4.169464 -3.144104 -3.169412 39 6 0 -2.969989 2.358680 -2.094775 40 8 0 -4.020942 2.886825 -2.714549 41 8 0 -2.352980 2.892139 -1.190981 42 6 0 1.949357 0.508919 -2.522673 43 6 0 2.764564 -0.618379 -0.513602 44 6 0 3.136914 -1.726595 -1.512834 45 6 0 2.059926 -1.934973 -2.616819 46 6 0 1.088256 -0.749929 -2.671919 47 1 0 2.810886 0.404277 -3.198523 48 1 0 3.244516 -2.651196 -0.927559 49 1 0 2.607031 -1.966230 -3.567277 50 1 0 0.526479 -0.721785 -3.600874 51 1 0 1.921086 -0.943019 0.101826 52 8 0 2.398396 0.614722 -1.177945 53 8 0 3.877361 -0.359577 0.281604 54 8 0 4.341626 -1.390871 -2.182959 55 1 0 4.966784 -1.081661 -1.502474 56 8 0 1.286834 -3.122728 -2.446784 57 1 0 1.861553 -3.891343 -2.598149 58 6 0 1.244918 1.784701 -2.973376 59 8 0 1.431087 2.809287 -2.116894 60 8 0 0.652438 1.857644 -4.023911 61 6 0 0.846036 4.077372 -2.516868 62 1 0 1.097988 4.298390 -3.554529 63 1 0 -0.237589 4.023522 -2.394529 64 1 0 1.276558 4.817239 -1.842753 65 6 0 4.797655 -0.551063 2.475768 66 6 0 6.044628 1.458484 2.298360 67 6 0 4.921852 2.178897 1.530723 68 6 0 3.556374 1.532277 1.843446 69 6 0 3.634904 0.005186 1.654806 70 1 0 4.601236 -0.344541 3.538091 71 1 0 5.121635 2.055310 0.461737 72 1 0 3.306196 1.721202 2.892470 73 1 0 2.701982 -0.465437 1.982632 74 1 0 7.023677 1.781692 1.932824 75 8 0 6.028841 0.058264 2.095899 76 8 0 5.864956 1.814445 3.657296 77 1 0 6.658496 1.549902 4.151488 78 8 0 4.951357 3.564595 1.791133 79 1 0 5.043357 3.662740 2.755670 80 8 0 2.506423 2.114724 1.082145 81 1 0 2.755356 2.018436 0.140921 82 6 0 4.913373 -2.068155 2.327046 83 8 0 6.108969 -2.508047 2.725344 84 8 0 4.001440 -2.772410 1.945916 85 6 0 6.299147 -3.937377 2.663911 86 1 0 6.177106 -4.291706 1.637715 87 1 0 7.316940 -4.108648 3.011938 88 1 0 5.577650 -4.444006 3.309336 89 6 0 -4.466419 4.181454 -2.245246 90 1 0 -3.669752 4.918108 -2.368142 91 1 0 -5.323775 4.433440 -2.866995 92 1 0 -4.752761 4.120071 -1.193181 93 19 0 -0.212101 1.738375 0.243886 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0723395 0.0353491 0.0332261 Leave Link 202 at Thu Oct 23 11:39:48 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9239.1142891029 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 11:39:48 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 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= 838 845 846 846 847 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 11:39:51 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 11:39:51 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_input0817-190058/Gau-87268.chk" B after Tr= 0.005945 -0.000014 -0.009984 Rot= 1.000000 0.000590 0.000199 -0.000147 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= -3495.86624749632 Leave Link 401 at Thu Oct 23 11:40:11 2014, MaxMem= 1048576000 cpu: 153.1 (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= -3496.06962547599 DIIS: error= 1.82D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.06962547599 IErMin= 1 ErrMin= 1.82D-03 ErrMax= 1.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-02 BMatP= 1.40D-02 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.82D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.901 Goal= None Shift= 0.000 GapD= 0.901 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.46D-04 MaxDP=2.09D-02 OVMax= 2.42D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.46D-04 CP: 1.00D+00 E= -3496.09478277130 Delta-E= -0.025157295302 Rises=F Damp=F DIIS: error= 3.27D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09478277130 IErMin= 2 ErrMin= 3.27D-04 ErrMax= 3.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-04 BMatP= 1.40D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.27D-03 Coeff-Com: -0.430D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.429D-01 0.104D+01 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=5.00D-05 MaxDP=5.63D-03 DE=-2.52D-02 OVMax= 7.11D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.77D-05 CP: 1.00D+00 1.06D+00 E= -3496.09458373438 Delta-E= 0.000199036916 Rises=F Damp=F DIIS: error= 5.93D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09478277130 IErMin= 2 ErrMin= 3.27D-04 ErrMax= 5.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-04 BMatP= 3.56D-04 IDIUse=3 WtCom= 2.91D-01 WtEn= 7.09D-01 Coeff-Com: -0.477D-01 0.660D+00 0.388D+00 Coeff-En: 0.000D+00 0.611D+00 0.389D+00 Coeff: -0.139D-01 0.626D+00 0.388D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.20D-05 MaxDP=4.57D-03 DE= 1.99D-04 OVMax= 8.17D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.45D-05 CP: 1.00D+00 1.08D+00 4.07D-01 E= -3496.09517405864 Delta-E= -0.000590324265 Rises=F Damp=F DIIS: error= 1.75D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09517405864 IErMin= 4 ErrMin= 1.75D-04 ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-05 BMatP= 3.56D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 Coeff-Com: -0.209D-01 0.242D+00 0.232D+00 0.548D+00 Coeff-En: 0.000D+00 0.000D+00 0.514D-02 0.995D+00 Coeff: -0.209D-01 0.241D+00 0.231D+00 0.549D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=8.59D-06 MaxDP=1.58D-03 DE=-5.90D-04 OVMax= 2.31D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.32D-06 CP: 1.00D+00 1.08D+00 4.77D-01 6.77D-01 E= -3496.09520484667 Delta-E= -0.000030788022 Rises=F Damp=F DIIS: error= 5.98D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09520484667 IErMin= 5 ErrMin= 5.98D-05 ErrMax= 5.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-06 BMatP= 4.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.615D-02 0.569D-01 0.935D-01 0.369D+00 0.487D+00 Coeff: -0.615D-02 0.569D-01 0.935D-01 0.369D+00 0.487D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.14D-06 MaxDP=4.29D-04 DE=-3.08D-05 OVMax= 5.79D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.57D-06 CP: 1.00D+00 1.08D+00 4.82D-01 7.76D-01 6.39D-01 E= -3496.09521178738 Delta-E= -0.000006940712 Rises=F Damp=F DIIS: error= 9.86D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09521178738 IErMin= 6 ErrMin= 9.86D-06 ErrMax= 9.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-07 BMatP= 9.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.702D-03 0.116D-02 0.184D-01 0.106D+00 0.203D+00 0.672D+00 Coeff: -0.702D-03 0.116D-02 0.184D-01 0.106D+00 0.203D+00 0.672D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.37D-07 MaxDP=1.01D-04 DE=-6.94D-06 OVMax= 1.28D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.79D-07 CP: 1.00D+00 1.08D+00 4.87D-01 7.88D-01 6.67D-01 CP: 7.97D-01 E= -3496.09521194555 Delta-E= -0.000000158168 Rises=F Damp=F DIIS: error= 4.53D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09521194555 IErMin= 7 ErrMin= 4.53D-06 ErrMax= 4.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-08 BMatP= 2.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.367D-03-0.687D-02-0.116D-02 0.153D-01 0.577D-01 0.394D+00 Coeff-Com: 0.541D+00 Coeff: 0.367D-03-0.687D-02-0.116D-02 0.153D-01 0.577D-01 0.394D+00 Coeff: 0.541D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.27D-07 MaxDP=3.02D-05 DE=-1.58D-07 OVMax= 4.63D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.13D-07 CP: 1.00D+00 1.08D+00 4.86D-01 7.91D-01 6.77D-01 CP: 8.63D-01 6.38D-01 E= -3496.09521199569 Delta-E= -0.000000050142 Rises=F Damp=F DIIS: error= 2.22D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09521199569 IErMin= 8 ErrMin= 2.22D-06 ErrMax= 2.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-09 BMatP= 6.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-03-0.403D-02-0.226D-02-0.255D-03 0.157D-01 0.167D+00 Coeff-Com: 0.313D+00 0.510D+00 Coeff: 0.265D-03-0.403D-02-0.226D-02-0.255D-03 0.157D-01 0.167D+00 Coeff: 0.313D+00 0.510D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=1.86D-05 DE=-5.01D-08 OVMax= 2.06D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.58D-08 CP: 1.00D+00 1.08D+00 4.86D-01 7.92D-01 6.80D-01 CP: 8.75D-01 6.96D-01 7.70D-01 E= -3496.09521200008 Delta-E= -0.000000004391 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09521200008 IErMin= 9 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 6.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.853D-04-0.999D-03-0.123D-02-0.382D-02-0.347D-02 0.178D-01 Coeff-Com: 0.823D-01 0.336D+00 0.574D+00 Coeff: 0.853D-04-0.999D-03-0.123D-02-0.382D-02-0.347D-02 0.178D-01 Coeff: 0.823D-01 0.336D+00 0.574D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.59D-08 MaxDP=7.39D-06 DE=-4.39D-09 OVMax= 9.29D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.09D-08 CP: 1.00D+00 1.08D+00 4.87D-01 7.92D-01 6.81D-01 CP: 8.81D-01 7.14D-01 8.48D-01 7.21D-01 E= -3496.09521200181 Delta-E= -0.000000001728 Rises=F Damp=F DIIS: error= 2.53D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.09521200181 IErMin=10 ErrMin= 2.53D-07 ErrMax= 2.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 1.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-04-0.315D-04-0.386D-03-0.198D-02-0.388D-02-0.110D-01 Coeff-Com: 0.550D-02 0.119D+00 0.316D+00 0.577D+00 Coeff: 0.137D-04-0.315D-04-0.386D-03-0.198D-02-0.388D-02-0.110D-01 Coeff: 0.550D-02 0.119D+00 0.316D+00 0.577D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=1.60D-06 DE=-1.73D-09 OVMax= 3.15D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.05D-08 CP: 1.00D+00 1.08D+00 4.87D-01 7.93D-01 6.81D-01 CP: 8.82D-01 7.20D-01 8.70D-01 7.76D-01 7.46D-01 E= -3496.09521200162 Delta-E= 0.000000000189 Rises=F Damp=F DIIS: error= 5.05D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.09521200181 IErMin=11 ErrMin= 5.05D-08 ErrMax= 5.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 1.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-05 0.128D-03-0.387D-04-0.542D-03-0.165D-02-0.843D-02 Coeff-Com: -0.879D-02 0.167D-01 0.897D-01 0.314D+00 0.599D+00 Coeff: -0.455D-05 0.128D-03-0.387D-04-0.542D-03-0.165D-02-0.843D-02 Coeff: -0.879D-02 0.167D-01 0.897D-01 0.314D+00 0.599D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.23D-09 MaxDP=5.29D-07 DE= 1.89D-10 OVMax= 1.05D-06 SCF Done: E(RB3LYP) = -3496.09521200 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0075 KE= 3.470060831267D+03 PE=-2.665098500218D+04 EE= 1.044571466981D+04 Leave Link 502 at Thu Oct 23 11:45:29 2014, MaxMem= 1048576000 cpu: 2542.0 (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 11:45:30 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 11:45:30 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 11:46:59 2014, MaxMem= 1048576000 cpu: 708.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-9.91610977D-01-3.55765092D-01 9.88077525D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161391 -0.000054753 0.001224375 2 6 0.000106112 0.000134052 0.000798131 3 6 -0.000434487 -0.000170287 0.000298524 4 6 0.000388907 0.000291455 0.000093414 5 6 -0.000844318 -0.000746084 -0.001134263 6 1 -0.000055432 -0.000392427 -0.000148873 7 1 -0.000555205 0.000044023 0.000120227 8 1 0.000189219 -0.000778260 -0.000542055 9 1 -0.000078180 0.000096057 0.000718702 10 8 -0.000320604 -0.000392691 -0.001959949 11 8 -0.000013281 0.003091003 -0.000360429 12 8 0.000145209 0.000218357 0.000110325 13 1 0.000157121 -0.000834218 0.000412442 14 8 0.000332263 -0.000264367 0.000158279 15 1 -0.000353606 0.000772651 -0.000548041 16 6 0.002092072 -0.001199593 -0.003847284 17 8 0.000835119 -0.001362245 0.002984067 18 8 -0.002517036 0.001567620 0.001989230 19 6 0.000485702 0.001920720 -0.000828161 20 1 0.000079718 0.000581497 0.000621702 21 1 0.000363017 0.000568655 -0.000267345 22 1 -0.000293355 -0.000433090 0.000346671 23 6 -0.000180618 0.000018304 0.001238235 24 6 0.001642295 -0.000072368 0.000760420 25 6 0.000334271 -0.000326091 -0.001123607 26 6 0.001004314 0.001214277 -0.000065286 27 6 0.000339276 -0.001080810 0.002582778 28 1 0.000218219 0.000279596 -0.000747717 29 1 -0.000562344 -0.000123984 0.000763218 30 1 0.000132064 -0.000238624 -0.001099053 31 1 -0.000475687 -0.000224188 -0.000511597 32 1 0.000614530 0.000070106 0.000407928 33 8 0.001098046 0.000124238 -0.000891343 34 8 -0.003157200 -0.001959197 -0.002950549 35 8 0.000316091 -0.001534114 0.001731584 36 1 0.000994304 0.002826514 -0.000625949 37 8 0.000424968 -0.001571238 -0.002397915 38 1 0.000097100 0.000204492 0.000268505 39 6 -0.000138015 -0.001681583 0.000555311 40 8 -0.000276816 0.000825344 0.000452911 41 8 0.000120505 0.000468582 -0.000512114 42 6 0.000421941 0.000298759 0.000914974 43 6 -0.000327307 -0.001602034 -0.000930962 44 6 -0.000109477 -0.000189854 -0.000082355 45 6 -0.000592001 -0.001138656 -0.000036902 46 6 -0.001553014 -0.000457441 0.001593851 47 1 0.000608132 -0.000007451 -0.000164504 48 1 0.000140519 -0.000241575 0.000269995 49 1 0.000179104 -0.000032882 -0.000551838 50 1 -0.001450410 -0.000971459 -0.001254349 51 1 -0.000086696 0.000273267 0.000395001 52 8 0.001432051 0.000855434 0.002033268 53 8 0.000099026 0.003928544 -0.000531697 54 8 0.000549698 0.000473075 0.000264001 55 1 -0.000606563 -0.000581944 -0.000565793 56 8 0.000037978 -0.000630750 0.000473332 57 1 -0.000344306 0.001026872 0.000033809 58 6 0.001430971 -0.000345690 -0.000020209 59 8 -0.003623428 0.000889027 0.000805843 60 8 -0.000244006 0.000998330 -0.000144031 61 6 0.001411636 -0.001704795 0.000492139 62 1 -0.000087883 0.000013076 -0.000184720 63 1 -0.000593155 0.001089028 -0.000710009 64 1 0.000093086 0.000058744 -0.000036085 65 6 0.000397942 0.000385181 -0.000043480 66 6 -0.000650155 0.000745746 0.000540189 67 6 -0.000505635 0.000182956 0.000345871 68 6 0.001637712 0.000214804 0.000376498 69 6 0.000428466 -0.001786239 -0.000216360 70 1 -0.000543859 -0.000158884 0.000701055 71 1 0.000080081 0.000267254 -0.000881238 72 1 -0.000269335 0.000408765 0.000262092 73 1 -0.000732220 0.000153032 0.000499495 74 1 0.000468525 0.000034048 -0.000110626 75 8 -0.000176063 0.000097126 0.000839137 76 8 0.001286742 -0.001496526 -0.000048520 77 1 -0.000600675 0.000362248 -0.000050547 78 8 0.000077118 0.000089859 0.000181680 79 1 -0.000229653 -0.000453034 -0.000866524 80 8 0.000044259 -0.000644464 -0.002513838 81 1 -0.002371674 0.000055526 0.000801627 82 6 0.001263917 0.001317234 0.000053530 83 8 -0.000635944 -0.001273969 -0.000571137 84 8 -0.000365912 -0.001152166 0.000469483 85 6 0.000135189 0.000011073 0.000079662 86 1 0.000018994 -0.000021354 -0.000021383 87 1 0.000056990 0.000077093 0.000038698 88 1 -0.000025692 -0.000029308 -0.000001549 89 6 -0.000049221 0.000058270 -0.000043505 90 1 0.000018115 0.000015077 -0.000029032 91 1 -0.000058970 -0.000091032 -0.000109682 92 1 0.000024761 -0.000054757 0.000008648 93 19 0.002397436 0.000809482 0.000171546 ------------------------------------------------------------------- Cartesian Forces: Max 0.003928544 RMS 0.000965924 Leave Link 716 at Thu Oct 23 11:46:59 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 0.006044307 RMS 0.000969045 Search for a local minimum. Step number 15 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .96905D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -1.96D-03 DEPred=-2.71D-03 R= 7.25D-01 TightC=F SS= 1.41D+00 RLast= 4.58D-01 DXNew= 1.4270D+00 1.3746D+00 Trust test= 7.25D-01 RLast= 4.58D-01 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 0 0 -1 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00239 0.00306 0.00322 0.00441 0.00499 Eigenvalues --- 0.00561 0.00580 0.00759 0.00835 0.00869 Eigenvalues --- 0.00922 0.00945 0.00988 0.01073 0.01147 Eigenvalues --- 0.01211 0.01259 0.01331 0.01409 0.01440 Eigenvalues --- 0.01483 0.01504 0.01504 0.01508 0.01510 Eigenvalues --- 0.01537 0.01562 0.01568 0.01600 0.01614 Eigenvalues --- 0.01653 0.01694 0.01713 0.01738 0.01755 Eigenvalues --- 0.01824 0.01853 0.01941 0.02165 0.02217 Eigenvalues --- 0.02240 0.02325 0.02351 0.02579 0.02735 Eigenvalues --- 0.02793 0.02875 0.03039 0.03041 0.03297 Eigenvalues --- 0.03355 0.03523 0.03755 0.04026 0.04127 Eigenvalues --- 0.04276 0.04325 0.04405 0.04500 0.04531 Eigenvalues --- 0.04563 0.04607 0.04851 0.04859 0.04896 Eigenvalues --- 0.04929 0.04972 0.05056 0.05096 0.05166 Eigenvalues --- 0.05236 0.05291 0.05409 0.05484 0.05508 Eigenvalues --- 0.05591 0.05709 0.05965 0.06018 0.06069 Eigenvalues --- 0.06133 0.06235 0.06397 0.06515 0.06596 Eigenvalues --- 0.06671 0.06700 0.06887 0.06969 0.07045 Eigenvalues --- 0.07104 0.07104 0.07172 0.07357 0.07396 Eigenvalues --- 0.07614 0.07763 0.07814 0.07886 0.08147 Eigenvalues --- 0.08166 0.08351 0.08601 0.09155 0.09655 Eigenvalues --- 0.09784 0.10017 0.10216 0.10334 0.10369 Eigenvalues --- 0.10487 0.10633 0.10777 0.10800 0.10805 Eigenvalues --- 0.10836 0.11138 0.11353 0.11780 0.12417 Eigenvalues --- 0.12460 0.12857 0.13853 0.14215 0.14850 Eigenvalues --- 0.15177 0.15467 0.15847 0.15913 0.15939 Eigenvalues --- 0.15982 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16020 0.16103 Eigenvalues --- 0.16140 0.16401 0.16672 0.16806 0.17203 Eigenvalues --- 0.17517 0.17944 0.18072 0.18641 0.18849 Eigenvalues --- 0.19095 0.19680 0.19756 0.19879 0.20135 Eigenvalues --- 0.20451 0.21297 0.21695 0.23318 0.23762 Eigenvalues --- 0.23861 0.24384 0.24608 0.24803 0.24959 Eigenvalues --- 0.24970 0.24991 0.24995 0.25001 0.25061 Eigenvalues --- 0.25272 0.25532 0.25664 0.25811 0.26223 Eigenvalues --- 0.26325 0.26493 0.26612 0.26699 0.26819 Eigenvalues --- 0.26856 0.27126 0.27450 0.27991 0.28127 Eigenvalues --- 0.29134 0.29641 0.30149 0.30887 0.30913 Eigenvalues --- 0.31208 0.31379 0.31429 0.31456 0.31477 Eigenvalues --- 0.31500 0.31530 0.31580 0.31616 0.31687 Eigenvalues --- 0.31731 0.31838 0.31895 0.31912 0.32015 Eigenvalues --- 0.32104 0.33059 0.34008 0.34142 0.34173 Eigenvalues --- 0.34228 0.34239 0.34242 0.34242 0.34246 Eigenvalues --- 0.34375 0.34429 0.34455 0.34460 0.35810 Eigenvalues --- 0.36895 0.38165 0.38527 0.38963 0.39298 Eigenvalues --- 0.39920 0.40169 0.40993 0.41780 0.41859 Eigenvalues --- 0.42331 0.43034 0.43294 0.43365 0.43366 Eigenvalues --- 0.43404 0.43486 0.43635 0.43948 0.44138 Eigenvalues --- 0.44777 0.44822 0.45046 0.45697 0.45760 Eigenvalues --- 0.47011 0.48251 0.49555 0.52490 0.53039 Eigenvalues --- 0.54614 0.54807 0.55742 0.57313 0.57618 Eigenvalues --- 0.57809 0.58023 0.58109 0.58169 0.58203 Eigenvalues --- 0.58245 0.71382 0.92063 0.96980 0.97978 Eigenvalues --- 0.98670 1.14309 2.07853 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-1.09634257D-03. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 1.96D-03 SmlDif= 1.00D-05 RMS Error= 0.2897767398D-02 NUsed= 2 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.88753 0.11247 Iteration 1 RMS(Cart)= 0.15108749 RMS(Int)= 0.00436853 Iteration 2 RMS(Cart)= 0.00905195 RMS(Int)= 0.00035793 Iteration 3 RMS(Cart)= 0.00003936 RMS(Int)= 0.00035743 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00035743 ITry= 1 IFail=0 DXMaxC= 7.18D-01 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53587 0.00123 0.00018 0.00255 0.00277 2.53863 R2 2.57718 0.00050 0.00015 -0.00170 -0.00154 2.57565 R3 2.83960 0.00200 0.00095 -0.00270 -0.00175 2.83786 R4 2.88866 0.00031 0.00016 0.00168 0.00180 2.89046 R5 2.06183 -0.00031 -0.00010 0.00265 0.00255 2.06438 R6 2.74353 -0.00157 0.00009 -0.00599 -0.00593 2.73760 R7 2.62869 0.00065 0.00001 -0.00127 -0.00126 2.62743 R8 2.89029 -0.00069 -0.00017 -0.00095 -0.00113 2.88916 R9 2.07295 0.00035 -0.00001 0.00225 0.00224 2.07519 R10 2.67163 -0.00051 0.00021 -0.00350 -0.00329 2.66834 R11 2.84932 0.00042 -0.00021 0.00261 0.00244 2.85176 R12 2.07464 0.00053 0.00027 0.00032 0.00059 2.07524 R13 2.70409 -0.00032 -0.00019 -0.00007 -0.00026 2.70383 R14 2.04589 -0.00031 0.00021 -0.00246 -0.00225 2.04364 R15 2.71151 0.00052 0.00063 -0.00660 -0.00597 2.70554 R16 1.83712 -0.00084 -0.00017 -0.00131 -0.00148 1.83565 R17 1.83512 -0.00095 -0.00024 -0.00095 -0.00118 1.83393 R18 2.51393 0.00289 -0.00126 0.01492 0.01366 2.52759 R19 2.31237 -0.00281 0.00022 -0.00365 -0.00343 2.30895 R20 2.72946 -0.00071 0.00019 -0.00646 -0.00627 2.72320 R21 2.06420 -0.00028 -0.00022 0.00177 0.00154 2.06574 R22 2.05943 0.00022 -0.00004 0.00124 0.00120 2.06062 R23 2.06252 -0.00007 0.00002 -0.00051 -0.00048 2.06204 R24 2.91276 0.00022 0.00025 -0.00346 -0.00307 2.90970 R25 2.07518 0.00080 0.00023 0.00159 0.00182 2.07700 R26 2.67451 -0.00039 -0.00048 0.00561 0.00447 2.67898 R27 2.89899 0.00010 0.00001 0.00157 0.00137 2.90036 R28 2.93312 -0.00271 -0.00018 -0.00188 -0.00238 2.93074 R29 2.07019 0.00011 0.00044 0.00043 0.00091 2.07110 R30 2.69641 -0.00027 -0.00126 0.01350 0.01173 2.70814 R31 2.64878 -0.00503 -0.00052 -0.00588 -0.00640 2.64238 R32 2.94459 -0.00035 0.00062 -0.01081 -0.01024 2.93436 R33 2.07604 0.00066 0.00023 0.00112 0.00135 2.07738 R34 2.67620 -0.00065 -0.00009 -0.00117 -0.00125 2.67495 R35 2.90198 0.00266 0.00104 -0.00322 -0.00188 2.90011 R36 2.07510 0.00108 0.00027 0.00230 0.00256 2.07767 R37 2.67521 0.00002 -0.00046 0.00213 0.00167 2.67687 R38 2.06237 0.00060 0.00032 -0.00003 0.00029 2.06266 R39 5.69329 -0.00038 -0.00126 0.01910 0.01751 5.71080 R40 2.73833 -0.00268 0.00044 -0.00858 -0.00825 2.73008 R41 5.99851 0.00097 -0.00257 0.02430 0.02156 6.02007 R42 1.85454 -0.00103 -0.00025 -0.00078 -0.00102 1.85352 R43 1.83515 -0.00029 -0.00020 -0.00009 -0.00029 1.83486 R44 2.51238 0.00044 0.00023 -0.00076 -0.00053 2.51185 R45 2.30060 0.00041 -0.00038 0.00376 0.00382 2.30441 R46 2.73505 -0.00011 -0.00002 -0.00105 -0.00107 2.73399 R47 5.33605 0.00028 0.00879 -0.12471 -0.11522 5.22083 R48 2.89595 0.00185 0.00045 0.00603 0.00671 2.90266 R49 2.07866 0.00058 0.00012 0.00128 0.00140 2.08006 R50 2.68655 0.00002 0.00035 -0.00081 -0.00048 2.68607 R51 2.88268 0.00065 0.00080 -0.00286 -0.00197 2.88070 R52 2.90628 0.00071 0.00032 0.00050 0.00092 2.90720 R53 2.06629 0.00021 0.00017 0.00088 0.00105 2.06734 R54 2.73584 -0.00097 -0.00015 -0.00197 -0.00205 2.73379 R55 2.63049 -0.00101 -0.00034 0.00288 0.00254 2.63303 R56 2.94100 0.00065 0.00013 0.00146 0.00157 2.94257 R57 2.07785 0.00036 0.00025 0.00018 0.00043 2.07828 R58 2.68122 0.00007 0.00002 -0.00038 -0.00036 2.68086 R59 2.89782 0.00043 -0.00035 0.00640 0.00595 2.90378 R60 2.07326 0.00057 0.00028 0.00056 0.00084 2.07409 R61 2.69731 -0.00011 -0.00033 0.00123 0.00090 2.69821 R62 2.05220 0.00180 0.00034 0.00302 0.00336 2.05555 R63 2.72378 -0.00055 0.00023 -0.00198 -0.00175 2.72202 R64 1.84139 -0.00097 -0.00023 -0.00107 -0.00129 1.84009 R65 1.83604 -0.00102 -0.00024 -0.00096 -0.00120 1.83483 R66 2.54798 -0.00007 -0.00006 0.00074 0.00099 2.54897 R67 2.28335 0.00030 -0.00007 0.00139 0.00132 2.28466 R68 2.74518 -0.00139 0.00012 -0.00314 -0.00263 2.74255 R69 5.80001 -0.00182 0.00824 -0.13926 -0.13080 5.66921 R70 2.06064 0.00016 0.00006 -0.00018 -0.00012 2.06052 R71 2.06327 0.00021 0.00015 -0.00116 -0.00085 2.06243 R72 2.05901 0.00005 -0.00004 0.00061 0.00057 2.05957 R73 6.59614 0.00073 -0.00118 0.02015 0.01862 6.61476 R74 2.88787 0.00057 0.00016 0.00314 0.00330 2.89117 R75 2.07849 0.00075 0.00014 0.00202 0.00216 2.08066 R76 2.69337 -0.00013 0.00027 -0.00169 -0.00143 2.69194 R77 2.88892 0.00108 0.00035 0.00090 0.00125 2.89017 R78 2.90851 0.00134 0.00032 0.00250 0.00282 2.91133 R79 2.06717 0.00047 0.00017 0.00095 0.00112 2.06829 R80 2.67371 0.00031 -0.00037 0.00194 0.00157 2.67529 R81 2.67628 -0.00046 0.00022 -0.00214 -0.00192 2.67436 R82 2.91560 -0.00016 0.00030 -0.00317 -0.00287 2.91273 R83 2.06829 0.00084 0.00023 0.00173 0.00195 2.07025 R84 2.66501 -0.00048 -0.00023 0.00017 -0.00007 2.66495 R85 2.91150 -0.00073 0.00020 -0.00212 -0.00192 2.90958 R86 2.06900 0.00038 0.00021 0.00053 0.00074 2.06973 R87 2.68662 0.00240 -0.00015 0.00139 0.00124 2.68786 R88 2.06949 0.00071 0.00037 0.00042 0.00079 2.07028 R89 1.83597 -0.00062 -0.00016 -0.00084 -0.00100 1.83497 R90 1.84035 -0.00092 -0.00018 -0.00127 -0.00146 1.83889 R91 1.84879 -0.00138 0.00003 -0.00339 -0.00336 1.84542 R92 2.52234 -0.00014 0.00025 -0.00110 -0.00085 2.52149 R93 2.29340 0.00079 -0.00007 0.00115 0.00107 2.29447 R94 2.72732 -0.00002 0.00010 -0.00202 -0.00192 2.72539 R95 2.06450 0.00002 -0.00001 0.00025 0.00024 2.06474 R96 2.05829 0.00005 0.00000 0.00032 0.00032 2.05861 R97 2.06474 0.00003 0.00001 0.00013 0.00014 2.06488 R98 2.06356 0.00003 0.00000 0.00014 0.00014 2.06371 R99 2.05722 0.00009 0.00003 0.00017 0.00020 2.05742 R100 2.06370 0.00000 -0.00001 0.00010 0.00009 2.06379 A1 2.17692 -0.00143 -0.00008 -0.00654 -0.00658 2.17034 A2 2.18777 0.00434 0.00020 0.00990 0.01006 2.19784 A3 1.91593 -0.00295 -0.00020 -0.00398 -0.00422 1.91171 A4 1.90594 -0.00035 -0.00109 0.00831 0.00722 1.91316 A5 1.94414 0.00034 -0.00024 0.00733 0.00703 1.95117 A6 1.88790 0.00192 0.00055 0.00349 0.00407 1.89197 A7 1.89401 -0.00017 -0.00078 0.00135 0.00049 1.89450 A8 1.97786 0.00008 0.00097 -0.00528 -0.00437 1.97350 A9 1.85433 -0.00184 0.00063 -0.01554 -0.01490 1.83943 A10 1.90926 -0.00037 -0.00077 0.00181 0.00102 1.91028 A11 1.86877 0.00007 0.00056 -0.00308 -0.00251 1.86625 A12 1.94180 0.00037 0.00065 -0.00128 -0.00062 1.94118 A13 1.90061 0.00024 -0.00001 0.00090 0.00090 1.90151 A14 1.88253 -0.00038 -0.00018 -0.00123 -0.00141 1.88112 A15 1.96033 0.00006 -0.00028 0.00297 0.00269 1.96302 A16 1.91436 0.00037 -0.00049 0.00690 0.00639 1.92074 A17 1.88427 -0.00013 0.00007 0.00054 0.00055 1.88482 A18 1.85037 -0.00042 0.00000 -0.00411 -0.00409 1.84628 A19 1.91088 0.00000 -0.00057 0.00758 0.00699 1.91787 A20 1.96509 -0.00001 0.00113 -0.01259 -0.01145 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D268 1.16899 -0.00021 -0.00107 -0.00166 -0.00273 1.16626 D269 -3.06085 0.00025 -0.00165 0.00349 0.00183 -3.05902 D270 -1.02365 0.00063 -0.00176 0.00350 0.00173 -1.02192 D271 -3.05471 -0.00046 -0.00111 -0.00367 -0.00477 -3.05949 D272 -1.00137 0.00000 -0.00169 0.00148 -0.00021 -1.00158 D273 1.03583 0.00038 -0.00180 0.00149 -0.00031 1.03552 D274 -0.81443 -0.00001 0.00026 0.00501 0.00527 -0.80915 D275 1.35775 -0.00019 0.00008 0.00149 0.00156 1.35930 D276 -2.85092 -0.00007 -0.00021 0.00474 0.00453 -2.84639 D277 -1.13656 -0.00043 0.00253 0.00145 0.00398 -1.13258 D278 0.93224 0.00030 0.00181 0.00209 0.00388 0.93612 D279 3.03205 0.00042 0.00171 0.00639 0.00807 3.04012 D280 3.07765 -0.00037 0.00261 0.00170 0.00432 3.08197 D281 -1.13673 0.00035 0.00189 0.00234 0.00422 -1.13251 D282 0.96308 0.00047 0.00178 0.00664 0.00841 0.97149 D283 1.05316 0.00049 0.00304 0.00246 0.00552 1.05867 D284 3.12196 0.00122 0.00232 0.00310 0.00542 3.12737 D285 -1.06141 0.00134 0.00222 0.00740 0.00961 -1.05181 D286 0.99205 0.00042 0.00204 0.00844 0.01047 1.00252 D287 -1.18121 0.00059 0.00199 0.00930 0.01130 -1.16991 D288 3.06093 0.00082 0.00241 0.00652 0.00892 3.06985 D289 3.10746 -0.00010 0.00073 -0.01939 -0.01866 3.08880 D290 0.01708 0.00009 0.00065 0.00284 0.00349 0.02057 D291 1.04722 0.00006 -0.00016 0.00437 0.00421 1.05143 D292 3.13296 0.00003 -0.00019 0.00407 0.00388 3.13684 D293 -1.06179 0.00000 -0.00019 0.00355 0.00336 -1.05843 Item Value Threshold Converged? Maximum Force 0.006044 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.717772 0.001800 NO RMS Displacement 0.151838 0.001200 NO Predicted change in Energy=-2.503986D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 11:46:59 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 -3.538133 -0.476733 1.953882 2 6 0 -4.261437 -0.843895 -0.309308 3 6 0 -5.616880 -1.253825 0.268877 4 6 0 -5.400685 -2.076358 1.539377 5 6 0 -4.396026 -1.392334 2.433866 6 1 0 -6.108514 -1.883751 -0.484385 7 1 0 -6.365435 -2.160616 2.057190 8 1 0 -4.353326 -1.678658 3.475848 9 1 0 -3.700971 -1.736006 -0.598108 10 8 0 -3.473190 -0.094112 0.647329 11 8 0 -4.482118 0.027964 -1.369644 12 8 0 -6.388676 -0.122760 0.613600 13 1 0 -6.441330 0.430944 -0.182782 14 8 0 -4.939828 -3.357604 1.099811 15 1 0 -4.776863 -3.912064 1.879451 16 6 0 -2.438479 0.191577 2.728033 17 8 0 -2.591157 0.579160 3.999053 18 8 0 -1.337608 0.338917 2.218846 19 6 0 -3.836862 0.750224 4.703036 20 1 0 -4.085597 -0.159796 5.255268 21 1 0 -3.652033 1.556519 5.413513 22 1 0 -4.648066 1.021344 4.025447 23 6 0 -2.577729 1.030379 -2.603063 24 6 0 -1.201739 -0.777529 -1.581403 25 6 0 -1.922103 -1.865208 -2.420012 26 6 0 -3.221059 -1.338473 -3.088173 27 6 0 -3.738553 0.018843 -2.593090 28 1 0 -2.381603 1.255974 -3.660731 29 1 0 -2.198125 -2.643181 -1.694038 30 1 0 -2.931486 -1.156412 -4.133067 31 1 0 -4.472456 0.371281 -3.320122 32 1 0 -1.574510 -0.864537 -0.554446 33 8 0 -1.367761 0.576617 -2.020114 34 8 0 0.177672 -0.948174 -1.428715 35 8 0 -1.146255 -2.432466 -3.459233 36 1 0 -0.406872 -2.932235 -3.052308 37 8 0 -4.296615 -2.256964 -3.009807 38 1 0 -4.057304 -3.043086 -3.527025 39 6 0 -2.938761 2.356907 -1.920716 40 8 0 -4.005945 2.901794 -2.496067 41 8 0 -2.310804 2.862510 -1.005796 42 6 0 1.907616 0.431086 -2.435545 43 6 0 2.795128 -0.661111 -0.441643 44 6 0 3.149981 -1.772692 -1.444247 45 6 0 2.032010 -2.024718 -2.498439 46 6 0 1.056001 -0.840079 -2.570646 47 1 0 2.761245 0.330196 -3.123093 48 1 0 3.304924 -2.686886 -0.852844 49 1 0 2.541546 -2.103494 -3.467361 50 1 0 0.495814 -0.828531 -3.502989 51 1 0 1.988832 -0.995873 0.217628 52 8 0 2.373322 0.556861 -1.098496 53 8 0 3.936113 -0.359306 0.298940 54 8 0 4.318280 -1.422096 -2.168633 55 1 0 4.962993 -1.090656 -1.518516 56 8 0 1.269337 -3.203878 -2.240346 57 1 0 1.839428 -3.975764 -2.388440 58 6 0 1.188000 1.695601 -2.890472 59 8 0 1.330096 2.720492 -2.025129 60 8 0 0.625918 1.765509 -3.958571 61 6 0 0.770003 3.991062 -2.447281 62 1 0 1.019947 4.185981 -3.490576 63 1 0 -0.313052 3.964879 -2.315240 64 1 0 1.220140 4.735776 -1.791069 65 6 0 4.950001 -0.528885 2.459075 66 6 0 6.141242 1.513312 2.209909 67 6 0 4.971460 2.195950 1.475677 68 6 0 3.637798 1.523314 1.856036 69 6 0 3.742263 -0.002822 1.681036 70 1 0 4.783298 -0.324023 3.527965 71 1 0 5.132280 2.064239 0.400051 72 1 0 3.430713 1.724770 2.912500 73 1 0 2.831294 -0.487782 2.048684 74 1 0 7.097385 1.848298 1.795797 75 8 0 6.151093 0.108559 2.034474 76 8 0 6.013609 1.886361 3.569085 77 1 0 6.832055 1.647519 4.033831 78 8 0 4.977173 3.585857 1.714147 79 1 0 5.108811 3.699995 2.671523 80 8 0 2.538220 2.065251 1.134702 81 1 0 2.736336 1.954111 0.184934 82 6 0 5.092991 -2.044417 2.311367 83 8 0 6.345370 -2.450799 2.527680 84 8 0 4.150987 -2.781169 2.101457 85 6 0 6.558443 -3.876247 2.475850 86 1 0 6.290080 -4.265114 1.490679 87 1 0 7.621581 -4.016364 2.667766 88 1 0 5.957479 -4.378314 3.237909 89 6 0 -4.458254 4.169339 -1.965152 90 1 0 -3.674747 4.922236 -2.074114 91 1 0 -5.331860 4.433828 -2.558627 92 1 0 -4.722200 4.061410 -0.910925 93 19 0 -0.204039 1.678474 0.332991 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0747331 0.0342389 0.0328755 Leave Link 202 at Thu Oct 23 11:46:59 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 9237.9201411681 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 11:46:59 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= 1.04D-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= 824 827 829 836 837 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 11:47:02 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 11:47:03 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_input0817-190058/Gau-87268.chk" B after Tr= -0.007838 -0.023723 0.010701 Rot= 1.000000 -0.000477 0.000569 -0.000542 Ang= -0.11 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-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= -3495.86785005919 Leave Link 401 at Thu Oct 23 11:47:22 2014, MaxMem= 1048576000 cpu: 153.6 (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= -3495.99680200055 DIIS: error= 4.46D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.99680200055 IErMin= 1 ErrMin= 4.46D-03 ErrMax= 4.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-02 BMatP= 5.23D-02 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.46D-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=4.40D-04 MaxDP=3.78D-02 OVMax= 4.31D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.40D-04 CP: 9.99D-01 E= -3496.09484827633 Delta-E= -0.098046275776 Rises=F Damp=F DIIS: error= 7.62D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09484827633 IErMin= 2 ErrMin= 7.62D-04 ErrMax= 7.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-03 BMatP= 5.23D-02 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.62D-03 Coeff-Com: -0.352D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.349D-01 0.103D+01 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=1.17D-02 DE=-9.80D-02 OVMax= 9.36D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.06D-04 CP: 9.99D-01 1.05D+00 E= -3496.09408746947 Delta-E= 0.000760806864 Rises=F Damp=F DIIS: error= 1.16D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09484827633 IErMin= 2 ErrMin= 7.62D-04 ErrMax= 1.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-03 BMatP= 1.66D-03 IDIUse=3 WtCom= 2.27D-01 WtEn= 7.73D-01 Coeff-Com: -0.496D-01 0.644D+00 0.405D+00 Coeff-En: 0.000D+00 0.597D+00 0.403D+00 Coeff: -0.113D-01 0.608D+00 0.404D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=6.75D-05 MaxDP=8.42D-03 DE= 7.61D-04 OVMax= 8.11D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.54D-05 CP: 9.99D-01 1.07D+00 4.19D-01 E= -3496.09664489984 Delta-E= -0.002557430378 Rises=F Damp=F DIIS: error= 2.87D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09664489984 IErMin= 4 ErrMin= 2.87D-04 ErrMax= 2.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-04 BMatP= 1.66D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.87D-03 Coeff-Com: -0.195D-01 0.209D+00 0.212D+00 0.599D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.194D-01 0.208D+00 0.212D+00 0.600D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=1.92D-03 DE=-2.56D-03 OVMax= 3.74D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.15D-05 CP: 9.99D-01 1.08D+00 4.80D-01 6.80D-01 E= -3496.09671768663 Delta-E= -0.000072786781 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09671768663 IErMin= 5 ErrMin= 1.42D-04 ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-05 BMatP= 1.31D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: -0.635D-02 0.533D-01 0.910D-01 0.428D+00 0.434D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.250D+00 0.750D+00 Coeff: -0.635D-02 0.532D-01 0.908D-01 0.428D+00 0.435D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=6.71D-06 MaxDP=8.83D-04 DE=-7.28D-05 OVMax= 1.62D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.23D-06 CP: 9.99D-01 1.08D+00 4.83D-01 7.90D-01 5.52D-01 E= -3496.09675123931 Delta-E= -0.000033552689 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09675123931 IErMin= 6 ErrMin= 1.74D-05 ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-07 BMatP= 4.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.719D-03 0.163D-03 0.171D-01 0.124D+00 0.186D+00 0.674D+00 Coeff: -0.719D-03 0.163D-03 0.171D-01 0.124D+00 0.186D+00 0.674D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=1.37D-04 DE=-3.36D-05 OVMax= 2.09D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 9.99D-01 1.08D+00 4.85D-01 8.05D-01 5.94D-01 CP: 7.49D-01 E= -3496.09675189971 Delta-E= -0.000000660391 Rises=F Damp=F DIIS: error= 8.57D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09675189971 IErMin= 7 ErrMin= 8.57D-06 ErrMax= 8.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-07 BMatP= 9.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-03-0.655D-02-0.487D-03 0.244D-01 0.602D-01 0.395D+00 Coeff-Com: 0.527D+00 Coeff: 0.311D-03-0.655D-02-0.487D-03 0.244D-01 0.602D-01 0.395D+00 Coeff: 0.527D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=5.85D-07 MaxDP=5.71D-05 DE=-6.60D-07 OVMax= 7.64D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.72D-07 CP: 9.99D-01 1.08D+00 4.85D-01 8.06D-01 6.00D-01 CP: 8.09D-01 6.17D-01 E= -3496.09675207031 Delta-E= -0.000000170601 Rises=F Damp=F DIIS: error= 3.21D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09675207031 IErMin= 8 ErrMin= 3.21D-06 ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-08 BMatP= 2.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-03-0.394D-02-0.200D-02 0.229D-02 0.164D-01 0.163D+00 Coeff-Com: 0.307D+00 0.517D+00 Coeff: 0.255D-03-0.394D-02-0.200D-02 0.229D-02 0.164D-01 0.163D+00 Coeff: 0.307D+00 0.517D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.12D-07 MaxDP=2.62D-05 DE=-1.71D-07 OVMax= 3.48D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 9.99D-01 1.08D+00 4.85D-01 8.06D-01 6.01D-01 CP: 8.24D-01 6.65D-01 6.57D-01 E= -3496.09675208851 Delta-E= -0.000000018206 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09675208851 IErMin= 9 ErrMin= 1.38D-06 ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-09 BMatP= 2.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-03-0.128D-02-0.112D-02-0.264D-02-0.304D-03 0.322D-01 Coeff-Com: 0.992D-01 0.325D+00 0.549D+00 Coeff: 0.102D-03-0.128D-02-0.112D-02-0.264D-02-0.304D-03 0.322D-01 Coeff: 0.992D-01 0.325D+00 0.549D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=8.13D-08 MaxDP=9.29D-06 DE=-1.82D-08 OVMax= 1.40D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.76D-08 CP: 9.99D-01 1.08D+00 4.85D-01 8.07D-01 6.02D-01 CP: 8.27D-01 6.79D-01 7.38D-01 7.08D-01 E= -3496.09675209218 Delta-E= -0.000000003667 Rises=F Damp=F DIIS: error= 4.93D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.09675209218 IErMin=10 ErrMin= 4.93D-07 ErrMax= 4.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-10 BMatP= 4.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-04-0.143D-03-0.329D-03-0.169D-02-0.239D-02-0.472D-02 Coeff-Com: 0.130D-01 0.114D+00 0.321D+00 0.562D+00 Coeff: 0.202D-04-0.143D-03-0.329D-03-0.169D-02-0.239D-02-0.472D-02 Coeff: 0.130D-01 0.114D+00 0.321D+00 0.562D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.94D-08 MaxDP=2.91D-06 DE=-3.67D-09 OVMax= 5.19D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.83D-08 CP: 9.99D-01 1.08D+00 4.85D-01 8.07D-01 6.02D-01 CP: 8.27D-01 6.84D-01 7.63D-01 7.67D-01 6.87D-01 E= -3496.09675209241 Delta-E= -0.000000000229 Rises=F Damp=F DIIS: error= 1.00D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.09675209241 IErMin=11 ErrMin= 1.00D-07 ErrMax= 1.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-11 BMatP= 5.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-05 0.859D-04-0.340D-04-0.571D-03-0.121D-02-0.657D-02 Coeff-Com: -0.557D-02 0.192D-01 0.102D+00 0.294D+00 0.598D+00 Coeff: -0.183D-05 0.859D-04-0.340D-04-0.571D-03-0.121D-02-0.657D-02 Coeff: -0.557D-02 0.192D-01 0.102D+00 0.294D+00 0.598D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=9.69D-09 MaxDP=8.13D-07 DE=-2.29D-10 OVMax= 1.85D-06 SCF Done: E(RB3LYP) = -3496.09675209 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0075 KE= 3.470065218253D+03 PE=-2.664832745400D+04 EE= 1.044424534248D+04 Leave Link 502 at Thu Oct 23 11:52:47 2014, MaxMem= 1048576000 cpu: 2593.8 (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 11:52:48 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 11:52:48 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 11:54:16 2014, MaxMem= 1048576000 cpu: 704.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-8.61795497D-01-1.05079885D-01 1.01981422D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003101035 0.000691152 0.001130303 2 6 0.001288956 0.002018868 -0.001120596 3 6 0.000332062 0.000185329 -0.000310484 4 6 0.001922561 -0.000115449 -0.000361897 5 6 0.000319573 0.001617316 -0.000196320 6 1 -0.000211120 -0.000084469 0.000312861 7 1 -0.000046944 0.000305466 0.000254056 8 1 0.000292848 0.000744012 0.002609331 9 1 -0.001258665 -0.000021363 0.001366768 10 8 0.000399053 -0.000453491 -0.000318666 11 8 -0.003626597 -0.000267040 -0.000669083 12 8 -0.000012906 0.000263149 0.000249695 13 1 -0.000060928 0.000046095 -0.000076676 14 8 -0.000114477 -0.000581642 -0.000214545 15 1 -0.000199457 0.000161366 -0.000215906 16 6 0.003156850 -0.003867500 0.007516441 17 8 0.001430439 -0.001251481 -0.002620176 18 8 -0.002088409 0.001571187 -0.001758199 19 6 -0.001452203 -0.000645918 -0.001684937 20 1 0.000005945 -0.000305614 -0.000895008 21 1 -0.000133291 0.000409145 -0.000300634 22 1 -0.000632045 -0.000798582 -0.000623680 23 6 0.000944466 0.000011995 0.000385553 24 6 0.002462262 0.000937387 0.001996971 25 6 -0.000970284 -0.000096695 -0.001755935 26 6 -0.000096667 -0.000974405 -0.000417702 27 6 0.000350992 -0.001188125 0.003018267 28 1 0.001528446 0.000902553 0.000033228 29 1 -0.000187507 -0.000945609 -0.000841542 30 1 0.000021611 -0.000200449 -0.000977422 31 1 0.000109016 0.000123167 -0.000533605 32 1 -0.000498672 0.001829715 -0.000744695 33 8 0.000649924 -0.001764274 -0.000733986 34 8 -0.000884975 -0.000876640 -0.001037938 35 8 -0.002843065 0.000440707 0.001013417 36 1 0.000667694 -0.000262700 -0.000058447 37 8 0.001205646 0.000829914 -0.000540675 38 1 0.000419598 -0.000110837 0.000263425 39 6 -0.000871288 0.000356179 0.001280482 40 8 -0.000064204 0.000099746 -0.000046017 41 8 -0.001331433 -0.001423483 -0.002466979 42 6 0.000542901 -0.000209547 -0.001018664 43 6 -0.000078703 -0.000309617 -0.001355591 44 6 -0.000297695 -0.000331194 -0.000083443 45 6 0.000824500 -0.000298093 0.000409873 46 6 -0.000340135 0.001310874 0.001359364 47 1 0.000275563 0.000003160 0.000285510 48 1 -0.000127935 -0.000275303 0.000329330 49 1 0.000367630 0.000410557 -0.000000508 50 1 -0.000244286 -0.000632285 -0.000277546 51 1 -0.000494413 0.000051288 -0.000259033 52 8 -0.000105515 -0.001035153 0.000389945 53 8 -0.000311864 -0.000080943 -0.000124768 54 8 -0.000235499 0.000574317 0.000085566 55 1 0.000063335 -0.000278749 -0.000235548 56 8 0.000725848 0.000539233 0.000440534 57 1 -0.000471371 0.000103247 -0.000302862 58 6 0.000934055 0.000901140 -0.001760939 59 8 -0.001903727 -0.000241229 0.000785687 60 8 -0.000121554 0.000641389 0.000464466 61 6 0.001165976 -0.000976350 0.000392972 62 1 -0.000081760 -0.000122216 -0.000163060 63 1 -0.000580182 0.000935168 -0.000643025 64 1 0.000019894 -0.000033108 -0.000051080 65 6 0.000830645 0.000853987 -0.000747581 66 6 0.000218716 -0.000516687 0.000088214 67 6 0.000166896 0.000320047 -0.000081623 68 6 0.000386575 0.000353149 0.000628850 69 6 0.000993744 -0.000317132 0.000952203 70 1 -0.000260069 -0.000563602 0.000198940 71 1 -0.000134825 -0.000187416 0.000004362 72 1 -0.000293348 0.000182149 0.000061352 73 1 0.000057470 -0.000245748 0.000352766 74 1 0.000109880 0.000255956 0.000154503 75 8 -0.000731375 0.000625970 -0.000122278 76 8 -0.000021893 -0.000471443 -0.000131048 77 1 -0.000174575 0.000149289 -0.000135920 78 8 0.000221639 0.000061546 -0.000007595 79 1 -0.000158437 -0.000095102 -0.000077737 80 8 -0.000671755 0.000081311 -0.000249044 81 1 -0.000885396 -0.000092379 -0.000375247 82 6 0.000662646 -0.000498345 0.002991906 83 8 -0.000122603 0.000139387 -0.000990618 84 8 -0.000734291 0.000640099 -0.001484046 85 6 0.000113340 -0.000449471 0.000110307 86 1 -0.000060267 0.000053822 -0.000020041 87 1 -0.000016384 0.000129313 0.000004900 88 1 -0.000088088 0.000058792 -0.000052477 89 6 0.000010625 0.000192517 0.000066550 90 1 0.000025611 0.000015344 0.000009414 91 1 -0.000003297 -0.000067426 -0.000079964 92 1 0.000075216 -0.000106722 -0.000032247 93 19 0.004136766 0.001543523 0.000386969 ------------------------------------------------------------------- Cartesian Forces: Max 0.007516441 RMS 0.001036922 Leave Link 716 at Thu Oct 23 11:54:16 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 0.013043659 RMS 0.001297798 Search for a local minimum. Step number 16 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12978D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -1.54D-03 DEPred=-2.50D-03 R= 6.15D-01 TightC=F SS= 1.41D+00 RLast= 9.64D-01 DXNew= 2.3118D+00 2.8925D+00 Trust test= 6.15D-01 RLast= 9.64D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 0 0 -1 -1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00204 0.00307 0.00323 0.00448 0.00500 Eigenvalues --- 0.00558 0.00577 0.00795 0.00837 0.00896 Eigenvalues --- 0.00917 0.00941 0.01005 0.01064 0.01153 Eigenvalues --- 0.01210 0.01248 0.01320 0.01393 0.01443 Eigenvalues --- 0.01492 0.01504 0.01504 0.01508 0.01513 Eigenvalues --- 0.01537 0.01561 0.01575 0.01600 0.01613 Eigenvalues --- 0.01644 0.01678 0.01713 0.01740 0.01750 Eigenvalues --- 0.01827 0.01870 0.02037 0.02161 0.02218 Eigenvalues --- 0.02241 0.02321 0.02356 0.02544 0.02715 Eigenvalues --- 0.02777 0.02875 0.02955 0.03019 0.03282 Eigenvalues --- 0.03371 0.03529 0.03733 0.04035 0.04160 Eigenvalues --- 0.04266 0.04330 0.04386 0.04476 0.04519 Eigenvalues --- 0.04531 0.04597 0.04842 0.04870 0.04905 Eigenvalues --- 0.04919 0.04991 0.05050 0.05103 0.05150 Eigenvalues --- 0.05233 0.05276 0.05406 0.05487 0.05515 Eigenvalues --- 0.05626 0.05685 0.05965 0.06048 0.06082 Eigenvalues --- 0.06100 0.06237 0.06378 0.06510 0.06582 Eigenvalues --- 0.06653 0.06696 0.06884 0.06951 0.07038 Eigenvalues --- 0.07089 0.07120 0.07182 0.07356 0.07439 Eigenvalues --- 0.07617 0.07777 0.07880 0.07935 0.08134 Eigenvalues --- 0.08147 0.08353 0.08606 0.09183 0.09688 Eigenvalues --- 0.09809 0.10058 0.10212 0.10322 0.10363 Eigenvalues --- 0.10455 0.10644 0.10775 0.10807 0.10810 Eigenvalues --- 0.10834 0.11138 0.11307 0.11841 0.12464 Eigenvalues --- 0.12515 0.12902 0.13809 0.14171 0.14901 Eigenvalues --- 0.15225 0.15509 0.15838 0.15861 0.15934 Eigenvalues --- 0.15979 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16016 0.16020 0.16114 Eigenvalues --- 0.16161 0.16443 0.16477 0.16810 0.17188 Eigenvalues --- 0.17522 0.17766 0.18096 0.18663 0.18855 Eigenvalues --- 0.19103 0.19653 0.19731 0.19837 0.20115 Eigenvalues --- 0.20458 0.21137 0.21846 0.23324 0.23720 Eigenvalues --- 0.23883 0.24456 0.24635 0.24853 0.24951 Eigenvalues --- 0.24966 0.24990 0.25000 0.25015 0.25205 Eigenvalues --- 0.25333 0.25562 0.25666 0.25819 0.26242 Eigenvalues --- 0.26340 0.26453 0.26603 0.26705 0.26789 Eigenvalues --- 0.26866 0.27138 0.27514 0.27992 0.28129 Eigenvalues --- 0.29280 0.30063 0.30775 0.30912 0.31146 Eigenvalues --- 0.31298 0.31442 0.31449 0.31467 0.31498 Eigenvalues --- 0.31530 0.31580 0.31615 0.31680 0.31730 Eigenvalues --- 0.31825 0.31881 0.31904 0.31920 0.32102 Eigenvalues --- 0.32286 0.33967 0.34050 0.34146 0.34228 Eigenvalues --- 0.34237 0.34240 0.34242 0.34246 0.34375 Eigenvalues --- 0.34428 0.34455 0.34460 0.35592 0.36813 Eigenvalues --- 0.37186 0.38264 0.38422 0.38975 0.39870 Eigenvalues --- 0.39952 0.40289 0.40995 0.41781 0.41874 Eigenvalues --- 0.42388 0.43080 0.43296 0.43365 0.43374 Eigenvalues --- 0.43449 0.43506 0.43947 0.44015 0.44140 Eigenvalues --- 0.44694 0.44809 0.45608 0.45750 0.45927 Eigenvalues --- 0.47002 0.48249 0.52310 0.52520 0.53040 Eigenvalues --- 0.54579 0.55420 0.55915 0.57323 0.57721 Eigenvalues --- 0.57943 0.58023 0.58106 0.58171 0.58207 Eigenvalues --- 0.58411 0.71498 0.92070 0.96961 0.98048 Eigenvalues --- 0.98670 1.13875 2.14826 RFO step: Lambda=-2.09553863D-03 EMin= 2.04254949D-03 Quartic linear search produced a step of -0.26805. Iteration 1 RMS(Cart)= 0.07013463 RMS(Int)= 0.00054658 Iteration 2 RMS(Cart)= 0.00181009 RMS(Int)= 0.00009931 Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00009930 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009930 ITry= 1 IFail=0 DXMaxC= 4.31D-01 DCOld= 1.00D+10 DXMaxT= 2.31D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53863 -0.00316 -0.00074 -0.00135 -0.00211 2.53653 R2 2.57565 0.00343 0.00041 0.00313 0.00354 2.57919 R3 2.83786 -0.00215 0.00047 -0.00187 -0.00140 2.83646 R4 2.89046 0.00037 -0.00048 0.00097 0.00050 2.89096 R5 2.06438 -0.00099 -0.00068 -0.00038 -0.00107 2.06331 R6 2.73760 0.00158 0.00159 -0.00292 -0.00132 2.73628 R7 2.62743 0.00217 0.00034 0.00113 0.00147 2.62890 R8 2.88916 0.00013 0.00030 -0.00060 -0.00030 2.88887 R9 2.07519 -0.00007 -0.00060 0.00110 0.00050 2.07569 R10 2.66834 0.00033 0.00088 -0.00098 -0.00010 2.66824 R11 2.85176 -0.00200 -0.00065 -0.00122 -0.00188 2.84988 R12 2.07524 0.00014 -0.00016 0.00111 0.00095 2.07619 R13 2.70383 0.00041 0.00007 0.00013 0.00021 2.70403 R14 2.04364 0.00233 0.00060 0.00383 0.00443 2.04807 R15 2.70554 0.00374 0.00160 0.00090 0.00250 2.70804 R16 1.83565 0.00009 0.00040 -0.00088 -0.00049 1.83516 R17 1.83393 -0.00030 0.00032 -0.00135 -0.00103 1.83290 R18 2.52759 -0.00648 -0.00366 -0.00245 -0.00611 2.52148 R19 2.30895 -0.00096 0.00092 -0.00225 -0.00133 2.30761 R20 2.72320 0.00004 0.00168 -0.00233 -0.00065 2.72255 R21 2.06574 -0.00020 -0.00041 0.00017 -0.00025 2.06550 R22 2.06062 0.00008 -0.00032 0.00069 0.00037 2.06100 R23 2.06204 0.00066 0.00013 0.00097 0.00110 2.06314 R24 2.90970 0.00238 0.00082 0.00342 0.00420 2.91390 R25 2.07700 0.00043 -0.00049 0.00224 0.00175 2.07875 R26 2.67898 -0.00009 -0.00120 0.00142 0.00035 2.67933 R27 2.90036 -0.00036 -0.00037 -0.00090 -0.00121 2.89915 R28 2.93074 0.00304 0.00064 0.00470 0.00541 2.93615 R29 2.07110 -0.00068 -0.00024 0.00088 0.00063 2.07173 R30 2.70814 -0.00200 -0.00314 0.00069 -0.00235 2.70579 R31 2.64238 0.00023 0.00171 -0.00456 -0.00284 2.63954 R32 2.93436 -0.00099 0.00274 -0.00688 -0.00410 2.93026 R33 2.07738 0.00016 -0.00036 0.00142 0.00106 2.07844 R34 2.67495 -0.00196 0.00034 -0.00348 -0.00314 2.67181 R35 2.90011 0.00081 0.00050 0.00099 0.00144 2.90155 R36 2.07767 0.00090 -0.00069 0.00396 0.00327 2.08094 R37 2.67687 -0.00171 -0.00045 -0.00256 -0.00301 2.67387 R38 2.06266 0.00032 -0.00008 0.00110 0.00102 2.06368 R39 5.71080 0.00081 -0.00469 0.02562 0.02102 5.73182 R40 2.73008 0.00047 0.00221 -0.00403 -0.00180 2.72829 R41 6.02007 0.00031 -0.00578 0.01958 0.01382 6.03390 R42 1.85352 0.00061 0.00027 -0.00016 0.00011 1.85363 R43 1.83486 0.00005 0.00008 -0.00031 -0.00024 1.83462 R44 2.51185 0.00006 0.00014 0.00000 0.00014 2.51199 R45 2.30441 -0.00204 -0.00102 -0.00045 -0.00157 2.30284 R46 2.73399 -0.00003 0.00029 -0.00023 0.00006 2.73404 R47 5.22083 0.00061 0.03089 -0.00628 0.02444 5.24526 R48 2.90266 -0.00025 -0.00180 0.00615 0.00430 2.90696 R49 2.08006 0.00003 -0.00037 0.00106 0.00068 2.08074 R50 2.68607 -0.00072 0.00013 0.00107 0.00120 2.68728 R51 2.88070 0.00056 0.00053 0.00345 0.00395 2.88466 R52 2.90720 -0.00031 -0.00025 0.00001 -0.00026 2.90694 R53 2.06734 0.00019 -0.00028 0.00106 0.00078 2.06812 R54 2.73379 -0.00112 0.00055 -0.00174 -0.00121 2.73259 R55 2.63303 -0.00014 -0.00068 0.00165 0.00097 2.63400 R56 2.94257 -0.00053 -0.00042 -0.00043 -0.00084 2.94174 R57 2.07828 0.00039 -0.00012 0.00139 0.00127 2.07955 R58 2.68086 0.00001 0.00010 -0.00028 -0.00018 2.68068 R59 2.90378 0.00047 -0.00160 0.00434 0.00278 2.90656 R60 2.07409 0.00014 -0.00022 0.00116 0.00093 2.07502 R61 2.69821 -0.00064 -0.00024 -0.00079 -0.00103 2.69718 R62 2.05555 0.00036 -0.00090 0.00342 0.00252 2.05807 R63 2.72202 0.00123 0.00047 0.00075 0.00122 2.72325 R64 1.84009 -0.00021 0.00035 -0.00121 -0.00086 1.83923 R65 1.83483 -0.00031 0.00032 -0.00136 -0.00104 1.83379 R66 2.54897 -0.00051 -0.00027 0.00011 -0.00023 2.54874 R67 2.28466 -0.00032 -0.00035 0.00031 -0.00004 2.28462 R68 2.74255 -0.00095 0.00070 -0.00192 -0.00130 2.74125 R69 5.66921 -0.00115 0.03506 -0.05439 -0.01938 5.64984 R70 2.06052 0.00012 0.00003 0.00029 0.00032 2.06085 R71 2.06243 0.00041 0.00023 0.00039 0.00058 2.06300 R72 2.05957 -0.00005 -0.00015 0.00005 -0.00010 2.05947 R73 6.61476 0.00081 -0.00499 0.01883 0.01392 6.62868 R74 2.89117 -0.00080 -0.00088 0.00096 0.00008 2.89124 R75 2.08066 0.00013 -0.00058 0.00160 0.00102 2.08168 R76 2.69194 -0.00038 0.00038 -0.00056 -0.00018 2.69176 R77 2.89017 -0.00018 -0.00034 0.00171 0.00137 2.89154 R78 2.91133 0.00040 -0.00076 0.00195 0.00119 2.91253 R79 2.06829 0.00012 -0.00030 0.00112 0.00082 2.06911 R80 2.67529 -0.00014 -0.00042 -0.00032 -0.00075 2.67454 R81 2.67436 -0.00032 0.00052 -0.00146 -0.00094 2.67341 R82 2.91273 0.00013 0.00077 -0.00139 -0.00063 2.91211 R83 2.07025 0.00000 -0.00052 0.00139 0.00087 2.07112 R84 2.66495 -0.00004 0.00002 -0.00045 -0.00044 2.66451 R85 2.90958 0.00028 0.00051 0.00092 0.00144 2.91102 R86 2.06973 0.00015 -0.00020 0.00071 0.00051 2.07024 R87 2.68786 0.00152 -0.00033 0.00243 0.00209 2.68995 R88 2.07028 0.00018 -0.00021 0.00148 0.00127 2.07154 R89 1.83497 -0.00025 0.00027 -0.00105 -0.00078 1.83419 R90 1.83889 -0.00011 0.00039 -0.00116 -0.00076 1.83813 R91 1.84542 0.00020 0.00090 -0.00129 -0.00039 1.84503 R92 2.52149 -0.00029 0.00023 -0.00100 -0.00077 2.52071 R93 2.29447 0.00043 -0.00029 0.00095 0.00066 2.29513 R94 2.72539 0.00018 0.00052 -0.00006 0.00046 2.72585 R95 2.06474 0.00001 -0.00006 0.00007 0.00000 2.06474 R96 2.05861 -0.00003 -0.00009 0.00004 -0.00004 2.05857 R97 2.06488 -0.00002 -0.00004 -0.00003 -0.00006 2.06482 R98 2.06371 0.00002 -0.00004 0.00008 0.00004 2.06374 R99 2.05742 0.00003 -0.00005 0.00017 0.00012 2.05754 R100 2.06379 -0.00004 -0.00003 -0.00008 -0.00011 2.06369 A1 2.17034 0.00232 0.00176 0.00186 0.00361 2.17395 A2 2.19784 -0.00721 -0.00270 -0.00539 -0.00809 2.18974 A3 1.91171 0.00495 0.00113 0.00401 0.00513 1.91684 A4 1.91316 -0.00062 -0.00193 -0.00537 -0.00732 1.90584 A5 1.95117 -0.00121 -0.00188 0.00030 -0.00160 1.94957 A6 1.89197 -0.00423 -0.00109 0.00190 0.00079 1.89276 A7 1.89450 0.00005 -0.00013 -0.00585 -0.00600 1.88850 A8 1.97350 0.00092 0.00117 0.00204 0.00323 1.97673 A9 1.83943 0.00526 0.00399 0.00750 0.01149 1.85092 A10 1.91028 0.00122 -0.00027 -0.00054 -0.00080 1.90947 A11 1.86625 -0.00003 0.00067 0.00169 0.00236 1.86861 A12 1.94118 -0.00057 0.00017 -0.00075 -0.00059 1.94059 A13 1.90151 -0.00114 -0.00024 -0.00172 -0.00197 1.89954 A14 1.88112 0.00029 0.00038 -0.00100 -0.00062 1.88049 A15 1.96302 0.00025 -0.00072 0.00225 0.00152 1.96455 A16 1.92074 0.00042 -0.00171 0.00145 -0.00026 1.92048 A17 1.88482 -0.00011 -0.00015 -0.00227 -0.00240 1.88242 A18 1.84628 -0.00042 0.00110 -0.00160 -0.00051 1.84577 A19 1.91787 -0.00047 -0.00187 0.00061 -0.00126 1.91661 A20 1.95364 0.00051 0.00307 0.00037 0.00343 1.95707 A21 1.93812 0.00007 -0.00047 0.00128 0.00081 1.93893 A22 2.12034 -0.00069 -0.00061 -0.00156 -0.00215 2.11819 A23 2.09381 -0.00076 -0.00081 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-0.00428 -3.06376 D272 -1.00158 0.00009 0.00006 0.00017 0.00023 -1.00135 D273 1.03552 0.00015 0.00008 -0.00005 0.00003 1.03555 D274 -0.80915 -0.00008 -0.00141 0.00151 0.00010 -0.80906 D275 1.35930 -0.00013 -0.00042 -0.00362 -0.00405 1.35526 D276 -2.84639 -0.00005 -0.00121 -0.00098 -0.00219 -2.84858 D277 -1.13258 -0.00005 -0.00107 0.00013 -0.00094 -1.13352 D278 0.93612 -0.00001 -0.00104 -0.00113 -0.00218 0.93395 D279 3.04012 -0.00003 -0.00216 0.00242 0.00026 3.04039 D280 3.08197 0.00005 -0.00116 -0.00169 -0.00284 3.07913 D281 -1.13251 0.00009 -0.00113 -0.00294 -0.00408 -1.13659 D282 0.97149 0.00006 -0.00225 0.00061 -0.00164 0.96985 D283 1.05867 0.00057 -0.00148 0.00056 -0.00091 1.05776 D284 3.12737 0.00061 -0.00145 -0.00069 -0.00215 3.12523 D285 -1.05181 0.00058 -0.00257 0.00286 0.00029 -1.05152 D286 1.00252 0.00016 -0.00281 0.01996 0.01715 1.01967 D287 -1.16991 0.00026 -0.00303 0.02287 0.01984 -1.15007 D288 3.06985 0.00042 -0.00239 0.02036 0.01796 3.08781 D289 3.08880 0.00048 0.00500 0.02241 0.02746 3.11626 D290 0.02057 -0.00058 -0.00094 -0.02930 -0.03029 -0.00972 D291 1.05143 0.00000 -0.00113 0.00298 0.00185 1.05328 D292 3.13684 0.00002 -0.00104 0.00294 0.00190 3.13874 D293 -1.05843 0.00008 -0.00090 0.00309 0.00219 -1.05624 Item Value Threshold Converged? Maximum Force 0.013044 0.000450 NO RMS Force 0.001298 0.000300 NO Maximum Displacement 0.431084 0.001800 NO RMS Displacement 0.070808 0.001200 NO Predicted change in Energy=-1.423920D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 11:54:17 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 -3.601507 -0.483134 1.956544 2 6 0 -4.325253 -0.816725 -0.309416 3 6 0 -5.700282 -1.166178 0.262908 4 6 0 -5.525159 -2.000490 1.531864 5 6 0 -4.497576 -1.362012 2.432285 6 1 0 -6.218755 -1.772985 -0.491722 7 1 0 -6.495866 -2.041255 2.044836 8 1 0 -4.473687 -1.641834 3.479059 9 1 0 -3.803145 -1.737587 -0.576945 10 8 0 -3.512729 -0.098468 0.650036 11 8 0 -4.502884 0.046590 -1.385728 12 8 0 -6.419779 -0.001730 0.609384 13 1 0 -6.444845 0.554514 -0.186258 14 8 0 -5.121397 -3.300106 1.089730 15 1 0 -4.990788 -3.863305 1.868519 16 6 0 -2.488922 0.140757 2.747670 17 8 0 -2.651601 0.468566 4.030815 18 8 0 -1.400747 0.341018 2.231002 19 6 0 -3.920726 0.559459 4.706617 20 1 0 -4.131446 -0.373965 5.234818 21 1 0 -3.798467 1.363651 5.433120 22 1 0 -4.730145 0.793224 4.012248 23 6 0 -2.559938 1.030476 -2.592937 24 6 0 -1.201600 -0.778028 -1.556710 25 6 0 -1.918668 -1.863116 -2.406721 26 6 0 -3.210076 -1.334271 -3.082763 27 6 0 -3.728835 0.024819 -2.591527 28 1 0 -2.349921 1.255461 -3.649029 29 1 0 -2.196577 -2.652564 -1.693110 30 1 0 -2.910139 -1.153854 -4.126842 31 1 0 -4.445911 0.380648 -3.334338 32 1 0 -1.585315 -0.848970 -0.532197 33 8 0 -1.353797 0.573590 -2.004078 34 8 0 0.173402 -0.962576 -1.394480 35 8 0 -1.137311 -2.412191 -3.449313 36 1 0 -0.378145 -2.889779 -3.052155 37 8 0 -4.281491 -2.256071 -3.016145 38 1 0 -4.027374 -3.044050 -3.523139 39 6 0 -2.924869 2.360384 -1.920758 40 8 0 -3.988047 2.904612 -2.504261 41 8 0 -2.293544 2.874950 -1.014300 42 6 0 1.919862 0.398023 -2.407421 43 6 0 2.807510 -0.678111 -0.402772 44 6 0 3.151195 -1.803359 -1.393742 45 6 0 2.028582 -2.060617 -2.441059 46 6 0 1.058497 -0.870458 -2.531373 47 1 0 2.777159 0.283197 -3.088768 48 1 0 3.303638 -2.711693 -0.791506 49 1 0 2.537067 -2.155576 -3.409642 50 1 0 0.500152 -0.871771 -3.466443 51 1 0 2.005071 -1.001068 0.267680 52 8 0 2.383509 0.532760 -1.069853 53 8 0 3.957388 -0.363854 0.319617 54 8 0 4.317243 -1.467149 -2.128312 55 1 0 4.969637 -1.137782 -1.485531 56 8 0 1.259938 -3.230414 -2.161935 57 1 0 1.821874 -4.008036 -2.307564 58 6 0 1.214504 1.667194 -2.878442 59 8 0 1.355249 2.696079 -2.017817 60 8 0 0.659822 1.737498 -3.950355 61 6 0 0.818289 3.970461 -2.455868 62 1 0 1.075192 4.148947 -3.500592 63 1 0 -0.265877 3.965004 -2.327994 64 1 0 1.279033 4.714423 -1.806285 65 6 0 5.020300 -0.501274 2.459069 66 6 0 6.165709 1.562130 2.171815 67 6 0 4.974228 2.214307 1.443483 68 6 0 3.659977 1.526284 1.860754 69 6 0 3.787409 -0.000841 1.703829 70 1 0 4.868948 -0.300709 3.531606 71 1 0 5.118980 2.065487 0.367338 72 1 0 3.469037 1.743131 2.917492 73 1 0 2.892470 -0.497391 2.096518 74 1 0 7.110959 1.913953 1.745685 75 8 0 6.200485 0.156729 2.008328 76 8 0 6.044387 1.941039 3.529427 77 1 0 6.871871 1.723898 3.987906 78 8 0 4.960919 3.607928 1.657344 79 1 0 5.104888 3.739347 2.610308 80 8 0 2.534253 2.034140 1.152892 81 1 0 2.699708 1.898826 0.200225 82 6 0 5.181859 -2.015374 2.308314 83 8 0 6.445595 -2.407990 2.476014 84 8 0 4.248756 -2.758189 2.078896 85 6 0 6.678581 -3.828398 2.381965 86 1 0 6.387600 -4.196397 1.395198 87 1 0 7.748916 -3.955198 2.540023 88 1 0 6.107177 -4.358439 3.147761 89 6 0 -4.435812 4.179912 -1.988192 90 1 0 -3.648923 4.928309 -2.103782 91 1 0 -5.307149 4.440555 -2.586797 92 1 0 -4.701969 4.083651 -0.933450 93 19 0 -0.180563 1.692821 0.342997 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0751791 0.0338533 0.0325021 Leave Link 202 at Thu Oct 23 11:54:17 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 9223.7128970037 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 11:54:17 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= 1.04D-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= 823 826 832 832 833 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 11:54:20 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 11:54:20 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_input0817-190058/Gau-87268.chk" B after Tr= 0.001761 0.004701 0.005555 Rot= 1.000000 0.000790 -0.000060 0.000365 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= -3495.86757348116 Leave Link 401 at Thu Oct 23 11:54:39 2014, MaxMem= 1048576000 cpu: 153.8 (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= -3496.08270287168 DIIS: error= 1.95D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.08270287168 IErMin= 1 ErrMin= 1.95D-03 ErrMax= 1.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-03 BMatP= 7.73D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.95D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.897 Goal= None Shift= 0.000 GapD= 0.897 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.81D-04 MaxDP=1.12D-02 OVMax= 1.95D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.81D-04 CP: 1.00D+00 E= -3496.09727946360 Delta-E= -0.014576591928 Rises=F Damp=F DIIS: error= 3.34D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09727946360 IErMin= 2 ErrMin= 3.34D-04 ErrMax= 3.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-04 BMatP= 7.73D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.34D-03 Coeff-Com: -0.433D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.432D-01 0.104D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.19D-05 MaxDP=2.89D-03 DE=-1.46D-02 OVMax= 5.86D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.09D-05 CP: 1.00D+00 1.05D+00 E= -3496.09719434029 Delta-E= 0.000085123314 Rises=F Damp=F DIIS: error= 3.90D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09727946360 IErMin= 2 ErrMin= 3.34D-04 ErrMax= 3.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-04 BMatP= 1.97D-04 IDIUse=3 WtCom= 3.36D-01 WtEn= 6.64D-01 Coeff-Com: -0.474D-01 0.656D+00 0.392D+00 Coeff-En: 0.000D+00 0.586D+00 0.414D+00 Coeff: -0.160D-01 0.609D+00 0.407D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.68D-05 MaxDP=3.52D-03 DE= 8.51D-05 OVMax= 5.52D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.17D-05 CP: 1.00D+00 1.07D+00 4.20D-01 E= -3496.09751339981 Delta-E= -0.000319059525 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09751339981 IErMin= 4 ErrMin= 1.24D-04 ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-05 BMatP= 1.97D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: -0.215D-01 0.245D+00 0.255D+00 0.521D+00 Coeff-En: 0.000D+00 0.000D+00 0.509D-01 0.949D+00 Coeff: -0.215D-01 0.245D+00 0.255D+00 0.522D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=6.96D-06 MaxDP=1.35D-03 DE=-3.19D-04 OVMax= 2.10D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.75D-06 CP: 1.00D+00 1.08D+00 4.88D-01 6.40D-01 E= -3496.09753879150 Delta-E= -0.000025391684 Rises=F Damp=F DIIS: error= 4.34D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09753879150 IErMin= 5 ErrMin= 4.34D-05 ErrMax= 4.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-06 BMatP= 3.63D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.734D-02 0.688D-01 0.112D+00 0.341D+00 0.486D+00 Coeff: -0.734D-02 0.688D-01 0.112D+00 0.341D+00 0.486D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=3.66D-04 DE=-2.54D-05 OVMax= 5.87D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.36D-06 CP: 1.00D+00 1.08D+00 4.96D-01 7.26D-01 6.40D-01 E= -3496.09754240545 Delta-E= -0.000003613954 Rises=F Damp=F DIIS: error= 5.88D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09754240545 IErMin= 6 ErrMin= 5.88D-06 ErrMax= 5.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-07 BMatP= 4.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.479D-03-0.150D-02 0.177D-01 0.845D-01 0.213D+00 0.686D+00 Coeff: -0.479D-03-0.150D-02 0.177D-01 0.845D-01 0.213D+00 0.686D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=6.25D-07 MaxDP=5.12D-05 DE=-3.61D-06 OVMax= 9.12D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.34D-07 CP: 1.00D+00 1.08D+00 5.01D-01 7.36D-01 6.81D-01 CP: 7.58D-01 E= -3496.09754253770 Delta-E= -0.000000132246 Rises=F Damp=F DIIS: error= 2.88D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09754253770 IErMin= 7 ErrMin= 2.88D-06 ErrMax= 2.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-08 BMatP= 1.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.383D-03-0.718D-02-0.383D-03 0.153D-01 0.725D-01 0.376D+00 Coeff-Com: 0.543D+00 Coeff: 0.383D-03-0.718D-02-0.383D-03 0.153D-01 0.725D-01 0.376D+00 Coeff: 0.543D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.38D-07 MaxDP=2.21D-05 DE=-1.32D-07 OVMax= 3.22D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.56D-07 CP: 1.00D+00 1.08D+00 5.01D-01 7.39D-01 6.91D-01 CP: 8.06D-01 6.37D-01 E= -3496.09754256114 Delta-E= -0.000000023443 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09754256114 IErMin= 8 ErrMin= 1.82D-06 ErrMax= 1.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-09 BMatP= 3.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-03-0.433D-02-0.211D-02 0.758D-03 0.224D-01 0.161D+00 Coeff-Com: 0.332D+00 0.490D+00 Coeff: 0.285D-03-0.433D-02-0.211D-02 0.758D-03 0.224D-01 0.161D+00 Coeff: 0.332D+00 0.490D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=8.23D-08 MaxDP=1.52D-05 DE=-2.34D-08 OVMax= 1.77D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.23D-08 CP: 1.00D+00 1.08D+00 5.01D-01 7.39D-01 6.92D-01 CP: 8.15D-01 6.96D-01 7.18D-01 E= -3496.09754256463 Delta-E= -0.000000003489 Rises=F Damp=F DIIS: error= 6.82D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09754256463 IErMin= 9 ErrMin= 6.82D-07 ErrMax= 6.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-10 BMatP= 4.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-03-0.135D-02-0.124D-02-0.235D-02 0.242D-03 0.306D-01 Coeff-Com: 0.109D+00 0.310D+00 0.555D+00 Coeff: 0.105D-03-0.135D-02-0.124D-02-0.235D-02 0.242D-03 0.306D-01 Coeff: 0.109D+00 0.310D+00 0.555D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.28D-08 MaxDP=5.01D-06 DE=-3.49D-09 OVMax= 6.29D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.38D-08 CP: 1.00D+00 1.08D+00 5.01D-01 7.39D-01 6.93D-01 CP: 8.20D-01 7.09D-01 7.82D-01 7.13D-01 E= -3496.09754256525 Delta-E= -0.000000000620 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.09754256525 IErMin=10 ErrMin= 1.59D-07 ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-11 BMatP= 7.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-04-0.978D-04-0.356D-03-0.136D-02-0.303D-02-0.601D-02 Coeff-Com: 0.124D-01 0.970D-01 0.300D+00 0.601D+00 Coeff: 0.161D-04-0.978D-04-0.356D-03-0.136D-02-0.303D-02-0.601D-02 Coeff: 0.124D-01 0.970D-01 0.300D+00 0.601D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=1.11D-06 DE=-6.20D-10 OVMax= 1.70D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.39D-09 CP: 1.00D+00 1.08D+00 5.01D-01 7.39D-01 6.93D-01 CP: 8.20D-01 7.15D-01 7.99D-01 7.82D-01 7.54D-01 E= -3496.09754256528 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 5.31D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.09754256528 IErMin=11 ErrMin= 5.31D-08 ErrMax= 5.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-12 BMatP= 7.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-05 0.100D-03-0.555D-04-0.478D-03-0.168D-02-0.678D-02 Coeff-Com: -0.584D-02 0.175D-01 0.100D+00 0.331D+00 0.566D+00 Coeff: -0.290D-05 0.100D-03-0.555D-04-0.478D-03-0.168D-02-0.678D-02 Coeff: -0.584D-02 0.175D-01 0.100D+00 0.331D+00 0.566D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.76D-09 MaxDP=3.82D-07 DE=-3.27D-11 OVMax= 5.78D-07 SCF Done: E(RB3LYP) = -3496.09754257 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0075 KE= 3.470062823377D+03 PE=-2.661988298440D+04 EE= 1.043000972145D+04 Leave Link 502 at Thu Oct 23 11:59:54 2014, MaxMem= 1048576000 cpu: 2511.8 (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 11:59:55 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 11:59:55 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 12:01:23 2014, MaxMem= 1048576000 cpu: 702.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-7.92338705D-01-1.46010645D-01 1.01825260D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089363 0.000445267 -0.000931587 2 6 0.002255178 -0.000110001 -0.001586259 3 6 0.000470464 0.000650541 -0.000649897 4 6 0.000733868 -0.000396826 -0.000294250 5 6 -0.000247044 -0.001014739 -0.000554773 6 1 -0.000140975 0.000156289 0.000308868 7 1 0.000131419 0.000047316 0.000065927 8 1 0.000021622 -0.000167860 -0.000599583 9 1 -0.000219258 -0.000590334 -0.000322312 10 8 -0.000149680 -0.000202046 0.001123046 11 8 -0.002373892 0.000042066 0.000541153 12 8 -0.000274561 0.000207156 0.000124494 13 1 -0.000270907 0.000387713 -0.000156110 14 8 -0.000153789 0.000054585 0.000015283 15 1 -0.000061954 -0.000337796 0.000101434 16 6 0.000620988 -0.000391075 0.001535291 17 8 0.000616851 -0.001396596 -0.000556353 18 8 -0.000047480 0.000803530 -0.001334645 19 6 -0.001081562 0.002194478 0.000765317 20 1 0.000295942 0.000184373 0.000102813 21 1 -0.000230419 0.000023983 0.000135913 22 1 0.000246267 -0.000023288 0.000550267 23 6 0.000003203 -0.000151358 0.000173448 24 6 0.000344150 -0.000181250 0.001523046 25 6 -0.000418887 0.001272364 0.000281767 26 6 -0.000150496 -0.000974707 -0.000139580 27 6 -0.000026366 -0.001124650 0.000994723 28 1 0.000563511 0.000437815 0.000435614 29 1 -0.000242608 -0.000018801 -0.000277087 30 1 -0.000335681 0.000327586 0.000192781 31 1 0.000216053 0.000107957 -0.000184883 32 1 -0.000860399 0.000212258 -0.001125060 33 8 0.000493688 -0.000610859 -0.000803489 34 8 0.000528321 -0.000330232 0.000049850 35 8 -0.000729628 -0.000672206 -0.000358306 36 1 -0.001001712 -0.002076456 0.001019938 37 8 -0.000070487 0.000799016 -0.000275683 38 1 0.000176794 -0.000239315 0.000124840 39 6 0.000336232 0.000865492 0.000153007 40 8 -0.000333263 -0.000382738 -0.000063391 41 8 -0.000818288 -0.001061642 -0.000751750 42 6 0.000311491 -0.000180944 -0.001776118 43 6 0.000433023 0.000077961 -0.000736690 44 6 -0.000316483 -0.000084969 -0.000033197 45 6 0.001588191 0.000013992 0.000651106 46 6 0.000548737 0.001966833 0.000882942 47 1 -0.000230524 -0.000088884 0.000236489 48 1 -0.000119176 0.000116629 -0.000035763 49 1 0.000101775 0.000221122 0.000183585 50 1 0.000867937 0.000387710 0.000353026 51 1 -0.000084899 0.000021330 -0.000115583 52 8 -0.001392563 -0.000780797 -0.000749740 53 8 -0.000414086 -0.001044021 0.000453817 54 8 -0.000254861 0.000289907 -0.000101544 55 1 0.000253146 -0.000020662 0.000117285 56 8 -0.000659941 0.001525065 -0.000637020 57 1 -0.000170055 -0.000360153 -0.000482387 58 6 0.000134988 0.000409874 -0.001431850 59 8 -0.001228329 -0.000604088 0.001322182 60 8 0.000414802 -0.000196679 0.000445969 61 6 0.000886625 -0.000662811 0.000232134 62 1 -0.000124565 -0.000088965 -0.000009636 63 1 -0.000457825 0.000809577 -0.000634720 64 1 -0.000018215 0.000057047 -0.000052954 65 6 0.000309396 0.000271962 0.001290153 66 6 0.000096378 -0.000390998 0.000020747 67 6 0.000172974 -0.000054393 -0.000397132 68 6 -0.000437732 -0.000015104 0.000180343 69 6 0.000246077 0.000065801 0.000545509 70 1 -0.000046200 0.000304850 -0.000194722 71 1 -0.000107515 -0.000122159 0.000478056 72 1 -0.000190406 -0.000051897 -0.000170817 73 1 0.000349013 -0.000007558 -0.000067107 74 1 -0.000120868 -0.000036340 0.000105585 75 8 -0.000421147 -0.000480121 -0.000059596 76 8 -0.000454224 0.000385555 -0.000150060 77 1 0.000204093 0.000037264 -0.000075322 78 8 0.000352966 0.000060236 0.000027688 79 1 -0.000192677 0.000239493 0.000338815 80 8 -0.001233796 0.000586837 0.001035625 81 1 0.001169534 -0.000054400 -0.000627262 82 6 0.001319240 -0.000028526 -0.004732266 83 8 -0.000531646 0.000425234 0.001275486 84 8 -0.000632770 -0.000014314 0.001690392 85 6 0.000012538 -0.000207267 0.000132532 86 1 -0.000054225 0.000090146 -0.000040377 87 1 -0.000053061 -0.000002581 0.000042039 88 1 0.000007474 -0.000016631 -0.000042163 89 6 0.000082129 -0.000072210 0.000030587 90 1 0.000011031 0.000008594 0.000020484 91 1 0.000015135 0.000031103 0.000023278 92 1 0.000020670 0.000049354 0.000006706 93 19 0.002133844 0.000448984 0.001877644 ------------------------------------------------------------------- Cartesian Forces: Max 0.004732266 RMS 0.000702982 Leave Link 716 at Thu Oct 23 12:01:23 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 0.008591322 RMS 0.000842742 Search for a local minimum. Step number 17 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .84274D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 17 DE= -7.90D-04 DEPred=-1.42D-03 R= 5.55D-01 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 3.8879D+00 8.0301D-01 Trust test= 5.55D-01 RLast= 2.68D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 0 0 -1 -1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00204 0.00311 0.00323 0.00469 0.00505 Eigenvalues --- 0.00554 0.00564 0.00790 0.00865 0.00905 Eigenvalues --- 0.00921 0.00958 0.01047 0.01058 0.01164 Eigenvalues --- 0.01227 0.01264 0.01320 0.01398 0.01444 Eigenvalues --- 0.01475 0.01504 0.01505 0.01508 0.01508 Eigenvalues --- 0.01534 0.01552 0.01564 0.01588 0.01611 Eigenvalues --- 0.01653 0.01707 0.01713 0.01739 0.01754 Eigenvalues --- 0.01826 0.01857 0.02047 0.02216 0.02236 Eigenvalues --- 0.02256 0.02335 0.02410 0.02542 0.02728 Eigenvalues --- 0.02780 0.02882 0.02933 0.03086 0.03318 Eigenvalues --- 0.03364 0.03510 0.03725 0.04051 0.04162 Eigenvalues --- 0.04270 0.04332 0.04372 0.04469 0.04526 Eigenvalues --- 0.04536 0.04615 0.04836 0.04854 0.04891 Eigenvalues --- 0.04933 0.04950 0.05087 0.05120 0.05176 Eigenvalues --- 0.05205 0.05272 0.05389 0.05495 0.05504 Eigenvalues --- 0.05539 0.05701 0.05809 0.06046 0.06065 Eigenvalues --- 0.06175 0.06243 0.06374 0.06501 0.06542 Eigenvalues --- 0.06635 0.06673 0.06912 0.07003 0.07037 Eigenvalues --- 0.07069 0.07110 0.07183 0.07386 0.07430 Eigenvalues --- 0.07593 0.07800 0.07842 0.07886 0.08088 Eigenvalues --- 0.08147 0.08332 0.08628 0.09189 0.09692 Eigenvalues --- 0.09772 0.10120 0.10213 0.10326 0.10367 Eigenvalues --- 0.10498 0.10657 0.10782 0.10803 0.10814 Eigenvalues --- 0.10831 0.11106 0.11265 0.11795 0.12410 Eigenvalues --- 0.12505 0.12904 0.13811 0.14256 0.14854 Eigenvalues --- 0.15273 0.15577 0.15856 0.15931 0.15955 Eigenvalues --- 0.15975 0.15985 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16043 0.16110 Eigenvalues --- 0.16151 0.16448 0.16797 0.17070 0.17194 Eigenvalues --- 0.17517 0.17916 0.18509 0.18753 0.18889 Eigenvalues --- 0.19012 0.19625 0.19722 0.19821 0.20094 Eigenvalues --- 0.20467 0.21551 0.21812 0.23326 0.23723 Eigenvalues --- 0.24015 0.24544 0.24587 0.24859 0.24893 Eigenvalues --- 0.24954 0.24989 0.25000 0.25001 0.25285 Eigenvalues --- 0.25515 0.25634 0.25801 0.25927 0.26252 Eigenvalues --- 0.26419 0.26505 0.26600 0.26714 0.26756 Eigenvalues --- 0.26877 0.27178 0.27816 0.27961 0.28267 Eigenvalues --- 0.29283 0.30088 0.30798 0.30910 0.31176 Eigenvalues --- 0.31314 0.31439 0.31458 0.31467 0.31498 Eigenvalues --- 0.31530 0.31580 0.31614 0.31687 0.31727 Eigenvalues --- 0.31828 0.31893 0.31911 0.31981 0.32104 Eigenvalues --- 0.32165 0.33957 0.34051 0.34141 0.34228 Eigenvalues --- 0.34236 0.34240 0.34242 0.34246 0.34375 Eigenvalues --- 0.34425 0.34455 0.34460 0.35609 0.36123 Eigenvalues --- 0.38097 0.38360 0.38818 0.39061 0.39887 Eigenvalues --- 0.40059 0.40769 0.41002 0.41772 0.41856 Eigenvalues --- 0.42440 0.42987 0.43296 0.43347 0.43368 Eigenvalues --- 0.43487 0.43583 0.43878 0.44057 0.44138 Eigenvalues --- 0.44685 0.44823 0.45470 0.45708 0.45758 Eigenvalues --- 0.47009 0.48293 0.52390 0.52505 0.53027 Eigenvalues --- 0.54808 0.55245 0.56272 0.57305 0.57732 Eigenvalues --- 0.58012 0.58063 0.58115 0.58170 0.58207 Eigenvalues --- 0.60284 0.71179 0.92049 0.96956 0.98026 Eigenvalues --- 0.98685 1.15676 2.16820 RFO step: Lambda=-2.18489128D-03 EMin= 2.04392819D-03 Quartic linear search produced a step of -0.29670. Iteration 1 RMS(Cart)= 0.09140459 RMS(Int)= 0.00096652 Iteration 2 RMS(Cart)= 0.00233167 RMS(Int)= 0.00006252 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00006251 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006251 ITry= 1 IFail=0 DXMaxC= 5.68D-01 DCOld= 1.00D+10 DXMaxT= 2.31D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53653 0.00061 0.00062 -0.00147 -0.00083 2.53569 R2 2.57919 -0.00144 -0.00105 0.00106 0.00002 2.57921 R3 2.83646 0.00152 0.00041 0.00024 0.00066 2.83711 R4 2.89096 -0.00067 -0.00015 -0.00182 -0.00198 2.88898 R5 2.06331 0.00047 0.00032 -0.00278 -0.00246 2.06085 R6 2.73628 -0.00010 0.00039 0.00121 0.00159 2.73787 R7 2.62890 -0.00164 -0.00044 0.00075 0.00031 2.62921 R8 2.88887 0.00056 0.00009 -0.00039 -0.00031 2.88856 R9 2.07569 -0.00023 -0.00015 -0.00103 -0.00118 2.07451 R10 2.66824 0.00076 0.00003 0.00133 0.00136 2.66960 R11 2.84988 0.00050 0.00056 -0.00167 -0.00111 2.84877 R12 2.07619 -0.00009 -0.00028 0.00005 -0.00023 2.07595 R13 2.70403 0.00016 -0.00006 0.00129 0.00123 2.70526 R14 2.04807 -0.00053 -0.00131 0.00354 0.00223 2.05030 R15 2.70804 -0.00147 -0.00074 0.00266 0.00192 2.70996 R16 1.83516 0.00036 0.00015 0.00085 0.00099 1.83615 R17 1.83290 0.00027 0.00031 0.00017 0.00048 1.83338 R18 2.52148 0.00122 0.00181 -0.00626 -0.00445 2.51703 R19 2.30761 0.00065 0.00040 -0.00004 0.00035 2.30797 R20 2.72255 0.00156 0.00019 0.00262 0.00281 2.72536 R21 2.06550 -0.00017 0.00007 -0.00082 -0.00075 2.06475 R22 2.06100 0.00008 -0.00011 0.00053 0.00042 2.06142 R23 2.06314 -0.00054 -0.00033 0.00024 -0.00008 2.06306 R24 2.91390 -0.00034 -0.00125 0.00299 0.00181 2.91571 R25 2.07875 -0.00022 -0.00052 0.00066 0.00014 2.07889 R26 2.67933 0.00005 -0.00010 0.00021 0.00010 2.67943 R27 2.89915 -0.00023 0.00036 -0.00110 -0.00077 2.89837 R28 2.93615 0.00280 -0.00161 0.01329 0.01165 2.94781 R29 2.07173 -0.00065 -0.00019 0.00012 -0.00003 2.07170 R30 2.70579 -0.00019 0.00070 -0.00240 -0.00175 2.70404 R31 2.63954 0.00166 0.00084 0.00039 0.00115 2.64069 R32 2.93026 -0.00014 0.00122 -0.00567 -0.00452 2.92574 R33 2.07844 -0.00010 -0.00031 0.00015 -0.00016 2.07828 R34 2.67181 -0.00038 0.00093 -0.00402 -0.00308 2.66872 R35 2.90155 -0.00111 -0.00043 -0.00012 -0.00058 2.90097 R36 2.08094 -0.00022 -0.00097 0.00199 0.00101 2.08196 R37 2.67387 -0.00045 0.00089 -0.00365 -0.00276 2.67111 R38 2.06368 0.00002 -0.00030 0.00060 0.00030 2.06398 R39 5.73182 0.00097 -0.00624 0.02162 0.01539 5.74721 R40 2.72829 0.00192 0.00053 0.00152 0.00206 2.73035 R41 6.03390 0.00037 -0.00410 0.03642 0.03233 6.06622 R42 1.85363 0.00065 -0.00003 0.00166 0.00163 1.85525 R43 1.83462 0.00018 0.00007 0.00093 0.00100 1.83562 R44 2.51199 0.00001 -0.00004 -0.00034 -0.00038 2.51161 R45 2.30284 -0.00092 0.00047 -0.00222 -0.00172 2.30113 R46 2.73404 -0.00001 -0.00002 0.00040 0.00038 2.73442 R47 5.24526 0.00026 -0.00725 0.02829 0.02112 5.26638 R48 2.90696 -0.00163 -0.00128 -0.00130 -0.00262 2.90434 R49 2.08074 -0.00032 -0.00020 -0.00083 -0.00103 2.07971 R50 2.68728 -0.00108 -0.00036 0.00187 0.00150 2.68878 R51 2.88466 -0.00064 -0.00117 0.00329 0.00219 2.88684 R52 2.90694 -0.00016 0.00008 -0.00113 -0.00099 2.90595 R53 2.06812 -0.00002 -0.00023 -0.00092 -0.00115 2.06697 R54 2.73259 -0.00029 0.00036 0.00125 0.00166 2.73425 R55 2.63400 0.00002 -0.00029 0.00356 0.00327 2.63727 R56 2.94174 -0.00041 0.00025 -0.00279 -0.00255 2.93919 R57 2.07955 -0.00013 -0.00038 0.00025 -0.00013 2.07943 R58 2.68068 0.00006 0.00005 0.00031 0.00036 2.68104 R59 2.90656 -0.00094 -0.00082 -0.00212 -0.00301 2.90354 R60 2.07502 -0.00013 -0.00028 -0.00023 -0.00051 2.07452 R61 2.69718 -0.00073 0.00030 -0.00189 -0.00158 2.69560 R62 2.05807 -0.00075 -0.00075 0.00006 -0.00069 2.05738 R63 2.72325 0.00088 -0.00036 0.00280 0.00244 2.72569 R64 1.83923 0.00024 0.00026 0.00031 0.00056 1.83979 R65 1.83379 0.00026 0.00031 0.00008 0.00039 1.83418 R66 2.54874 -0.00012 0.00007 -0.00121 -0.00116 2.54759 R67 2.28462 -0.00060 0.00001 -0.00061 -0.00060 2.28403 R68 2.74125 -0.00047 0.00039 -0.00069 -0.00026 2.74099 R69 5.64984 -0.00109 0.00575 -0.03163 -0.02590 5.62393 R70 2.06085 -0.00003 -0.00010 0.00021 0.00011 2.06096 R71 2.06300 0.00031 -0.00017 0.00145 0.00133 2.06434 R72 2.05947 0.00000 0.00003 -0.00014 -0.00012 2.05936 R73 6.62868 0.00066 -0.00413 0.02890 0.02473 6.65341 R74 2.89124 -0.00047 -0.00002 -0.00079 -0.00082 2.89042 R75 2.08168 -0.00013 -0.00030 0.00016 -0.00015 2.08153 R76 2.69176 -0.00069 0.00005 -0.00225 -0.00220 2.68957 R77 2.89154 -0.00010 -0.00041 -0.00016 -0.00056 2.89098 R78 2.91253 -0.00029 -0.00035 -0.00120 -0.00154 2.91098 R79 2.06911 -0.00016 -0.00024 -0.00027 -0.00051 2.06860 R80 2.67454 0.00011 0.00022 -0.00098 -0.00075 2.67379 R81 2.67341 -0.00008 0.00028 -0.00024 0.00004 2.67345 R82 2.91211 0.00005 0.00019 -0.00032 -0.00013 2.91197 R83 2.07112 -0.00047 -0.00026 -0.00084 -0.00109 2.07002 R84 2.66451 0.00036 0.00013 0.00032 0.00045 2.66496 R85 2.91102 0.00064 -0.00043 0.00143 0.00099 2.91201 R86 2.07024 -0.00014 -0.00015 -0.00021 -0.00036 2.06989 R87 2.68995 0.00004 -0.00062 0.00126 0.00064 2.69059 R88 2.07154 -0.00031 -0.00038 -0.00027 -0.00064 2.07090 R89 1.83419 0.00013 0.00023 0.00026 0.00049 1.83468 R90 1.83813 0.00033 0.00023 0.00054 0.00077 1.83890 R91 1.84503 0.00082 0.00012 0.00173 0.00184 1.84688 R92 2.52071 -0.00050 0.00023 -0.00167 -0.00144 2.51928 R93 2.29513 0.00017 -0.00020 0.00065 0.00045 2.29559 R94 2.72585 0.00010 -0.00014 0.00095 0.00082 2.72667 R95 2.06474 0.00002 0.00000 0.00004 0.00004 2.06478 R96 2.05857 -0.00004 0.00001 -0.00015 -0.00014 2.05843 R97 2.06482 -0.00003 0.00002 -0.00010 -0.00008 2.06473 R98 2.06374 0.00001 -0.00001 0.00005 0.00003 2.06378 R99 2.05754 -0.00002 -0.00003 0.00007 0.00004 2.05758 R100 2.06369 0.00000 0.00003 -0.00014 -0.00011 2.06358 A1 2.17395 -0.00106 -0.00107 0.00084 -0.00024 2.17371 A2 2.18974 0.00341 0.00240 -0.00346 -0.00106 2.18869 A3 1.91684 -0.00238 -0.00152 0.00252 0.00100 1.91784 A4 1.90584 0.00011 0.00217 -0.00890 -0.00676 1.89908 A5 1.94957 -0.00008 0.00047 -0.00534 -0.00489 1.94468 A6 1.89276 0.00105 -0.00023 -0.00159 -0.00181 1.89095 A7 1.88850 0.00014 0.00178 -0.00599 -0.00427 1.88423 A8 1.97673 -0.00030 -0.00096 0.00281 0.00183 1.97856 A9 1.85092 -0.00097 -0.00341 0.01960 0.01620 1.86712 A10 1.90947 -0.00079 0.00024 -0.00407 -0.00385 1.90562 A11 1.86861 0.00024 -0.00070 0.00469 0.00398 1.87259 A12 1.94059 0.00047 0.00017 0.00208 0.00226 1.94286 A13 1.89954 0.00018 0.00058 -0.00362 -0.00302 1.89652 A14 1.88049 0.00013 0.00019 -0.00009 0.00010 1.88059 A15 1.96455 -0.00027 -0.00045 0.00067 0.00021 1.96475 A16 1.92048 0.00015 0.00008 -0.00080 -0.00076 1.91973 A17 1.88242 -0.00005 0.00071 -0.00293 -0.00222 1.88020 A18 1.84577 -0.00003 0.00015 0.00070 0.00085 1.84662 A19 1.91661 -0.00027 0.00037 -0.00411 -0.00374 1.91287 A20 1.95707 0.00028 -0.00102 0.00670 0.00569 1.96276 A21 1.93893 -0.00007 -0.00024 0.00027 0.00004 1.93897 A22 2.11819 0.00007 0.00064 -0.00269 -0.00206 2.11613 A23 2.09054 0.00014 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3.08906 D289 3.11626 -0.00090 -0.00815 -0.02530 -0.03359 3.08267 D290 -0.00972 0.00085 0.00899 0.02027 0.02940 0.01968 D291 1.05328 0.00001 -0.00055 0.00293 0.00239 1.05567 D292 3.13874 0.00003 -0.00056 0.00331 0.00274 3.14148 D293 -1.05624 0.00006 -0.00065 0.00417 0.00352 -1.05272 Item Value Threshold Converged? Maximum Force 0.008591 0.000450 NO RMS Force 0.000843 0.000300 NO Maximum Displacement 0.568030 0.001800 NO RMS Displacement 0.091654 0.001200 NO Predicted change in Energy=-1.419562D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 12:01:23 2014, MaxMem= 1048576000 cpu: 2.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -3.467196 -0.540309 1.929988 2 6 0 -4.302204 -0.821724 -0.305165 3 6 0 -5.659847 -1.126437 0.328188 4 6 0 -5.451474 -1.991334 1.571179 5 6 0 -4.364955 -1.401106 2.433545 6 1 0 -6.240837 -1.700136 -0.405599 7 1 0 -6.397266 -2.007587 2.129764 8 1 0 -4.302919 -1.694102 3.476364 9 1 0 -3.827489 -1.761748 -0.588560 10 8 0 -3.424943 -0.141046 0.625519 11 8 0 -4.503366 0.040369 -1.378524 12 8 0 -6.315338 0.057860 0.732507 13 1 0 -6.362661 0.630975 -0.050692 14 8 0 -5.116802 -3.296149 1.086593 15 1 0 -4.974430 -3.880895 1.847550 16 6 0 -2.301897 0.038382 2.679124 17 8 0 -2.410276 0.370354 3.964485 18 8 0 -1.241852 0.234912 2.105268 19 6 0 -3.661436 0.523407 4.665276 20 1 0 -3.890422 -0.390223 5.219044 21 1 0 -3.497879 1.340520 5.369222 22 1 0 -4.479023 0.765271 3.983429 23 6 0 -2.566833 1.017898 -2.605682 24 6 0 -1.188836 -0.772086 -1.560301 25 6 0 -1.935967 -1.879009 -2.366429 26 6 0 -3.210323 -1.352357 -3.070476 27 6 0 -3.733095 0.007885 -2.587706 28 1 0 -2.361493 1.244983 -3.662321 29 1 0 -2.243076 -2.627879 -1.621856 30 1 0 -2.896360 -1.181255 -4.112564 31 1 0 -4.447614 0.356633 -3.336544 32 1 0 -1.561395 -0.817979 -0.530272 33 8 0 -1.350151 0.569035 -2.032423 34 8 0 0.191282 -0.944432 -1.425093 35 8 0 -1.179453 -2.516501 -3.374238 36 1 0 -0.453105 -3.020159 -2.946926 37 8 0 -4.280501 -2.274354 -3.019579 38 1 0 -4.009380 -3.069727 -3.506851 39 6 0 -2.940202 2.348571 -1.940621 40 8 0 -4.020603 2.870154 -2.512593 41 8 0 -2.301189 2.882440 -1.052113 42 6 0 1.916375 0.432476 -2.455330 43 6 0 2.782505 -0.641550 -0.436869 44 6 0 3.150000 -1.762561 -1.423275 45 6 0 2.049355 -2.015588 -2.492703 46 6 0 1.062913 -0.840287 -2.572686 47 1 0 2.782515 0.315940 -3.124211 48 1 0 3.293662 -2.673431 -0.822838 49 1 0 2.573450 -2.081661 -3.455040 50 1 0 0.499077 -0.849288 -3.503987 51 1 0 1.966952 -0.970286 0.213663 52 8 0 2.362438 0.567827 -1.111016 53 8 0 3.916618 -0.325696 0.312581 54 8 0 4.327000 -1.415195 -2.135210 55 1 0 4.969960 -1.092249 -1.479347 56 8 0 1.284825 -3.195504 -2.251753 57 1 0 1.847044 -3.968296 -2.421403 58 6 0 1.209713 1.696147 -2.942649 59 8 0 1.336764 2.729940 -2.086746 60 8 0 0.657621 1.755714 -4.016192 61 6 0 0.797350 3.998119 -2.539098 62 1 0 1.046300 4.160254 -3.588463 63 1 0 -0.286591 3.997086 -2.403423 64 1 0 1.262960 4.751871 -1.904547 65 6 0 4.924770 -0.499705 2.478596 66 6 0 6.107018 1.549787 2.273724 67 6 0 4.958234 2.231763 1.506838 68 6 0 3.616536 1.561626 1.860801 69 6 0 3.723393 0.033208 1.696159 70 1 0 4.739900 -0.323160 3.550022 71 1 0 5.143965 2.092051 0.436368 72 1 0 3.380389 1.774470 2.908988 73 1 0 2.812181 -0.451641 2.064331 74 1 0 7.074403 1.897320 1.897349 75 8 0 6.128425 0.148084 2.082052 76 8 0 5.928944 1.905398 3.631404 77 1 0 6.733325 1.671431 4.122134 78 8 0 4.959519 3.622956 1.737801 79 1 0 5.061293 3.740745 2.698372 80 8 0 2.532862 2.092958 1.105458 81 1 0 2.739663 1.960210 0.159532 82 6 0 5.059338 -2.012289 2.293148 83 8 0 6.295745 -2.445859 2.539293 84 8 0 4.110187 -2.724817 2.034135 85 6 0 6.485085 -3.874044 2.459457 86 1 0 6.245642 -4.231985 1.455267 87 1 0 7.537673 -4.038360 2.686561 88 1 0 5.846531 -4.382853 3.185513 89 6 0 -4.475228 4.146372 -2.004286 90 1 0 -3.700240 4.903061 -2.143960 91 1 0 -5.361088 4.388867 -2.589081 92 1 0 -4.719589 4.059764 -0.943511 93 19 0 -0.145616 1.743162 0.297731 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0748923 0.0345148 0.0330213 Leave Link 202 at Thu Oct 23 12:01:23 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9249.5602027886 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 12:01:23 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 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= 826 826 831 837 838 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 12:01:26 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 12:01:27 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_input0817-190058/Gau-87268.chk" B after Tr= 0.006769 0.000412 -0.012383 Rot= 1.000000 -0.000590 0.000036 -0.000554 Ang= -0.09 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-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= -3495.86814819351 Leave Link 401 at Thu Oct 23 12:01:46 2014, MaxMem= 1048576000 cpu: 154.6 (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= 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= -3496.07032939315 DIIS: error= 1.77D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07032939315 IErMin= 1 ErrMin= 1.77D-03 ErrMax= 1.77D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-02 BMatP= 1.50D-02 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.77D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.902 Goal= None Shift= 0.000 GapD= 0.902 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.43D-04 MaxDP=1.40D-02 OVMax= 1.58D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.43D-04 CP: 1.00D+00 E= -3496.09740911271 Delta-E= -0.027079719557 Rises=F Damp=F DIIS: error= 2.81D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09740911271 IErMin= 2 ErrMin= 2.81D-04 ErrMax= 2.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-04 BMatP= 1.50D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.81D-03 Coeff-Com: -0.543D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.541D-01 0.105D+01 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.35D-05 MaxDP=2.86D-03 DE=-2.71D-02 OVMax= 3.74D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.01D-05 CP: 1.00D+00 1.07D+00 E= -3496.09747995124 Delta-E= -0.000070838529 Rises=F Damp=F DIIS: error= 4.05D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.09747995124 IErMin= 2 ErrMin= 2.81D-04 ErrMax= 4.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-04 BMatP= 2.77D-04 IDIUse=3 WtCom= 3.32D-01 WtEn= 6.68D-01 Coeff-Com: -0.444D-01 0.612D+00 0.433D+00 Coeff-En: 0.000D+00 0.420D+00 0.580D+00 Coeff: -0.148D-01 0.484D+00 0.531D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.91D-05 MaxDP=2.53D-03 DE=-7.08D-05 OVMax= 4.06D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.52D-05 CP: 1.00D+00 1.08D+00 3.88D-01 E= -3496.09770879439 Delta-E= -0.000228843150 Rises=F Damp=F DIIS: error= 2.04D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09770879439 IErMin= 4 ErrMin= 2.04D-04 ErrMax= 2.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-04 BMatP= 2.77D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03 Coeff-Com: -0.168D-01 0.195D+00 0.348D+00 0.474D+00 Coeff-En: 0.000D+00 0.000D+00 0.233D+00 0.767D+00 Coeff: -0.167D-01 0.195D+00 0.347D+00 0.475D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=1.29D-03 DE=-2.29D-04 OVMax= 2.10D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.04D-06 CP: 1.00D+00 1.08D+00 5.50D-01 5.79D-01 E= -3496.09778355764 Delta-E= -0.000074763255 Rises=F Damp=F DIIS: error= 6.79D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09778355764 IErMin= 5 ErrMin= 6.79D-05 ErrMax= 6.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-06 BMatP= 1.05D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-02 0.580D-01 0.181D+00 0.318D+00 0.449D+00 Coeff: -0.587D-02 0.580D-01 0.181D+00 0.318D+00 0.449D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.67D-06 MaxDP=4.30D-04 DE=-7.48D-05 OVMax= 4.95D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.50D-06 CP: 1.00D+00 1.08D+00 5.61D-01 6.36D-01 6.08D-01 E= -3496.09778831606 Delta-E= -0.000004758416 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09778831606 IErMin= 6 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-07 BMatP= 6.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-03-0.169D-03 0.393D-01 0.882D-01 0.214D+00 0.659D+00 Coeff: -0.472D-03-0.169D-03 0.393D-01 0.882D-01 0.214D+00 0.659D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=7.15D-07 MaxDP=8.67D-05 DE=-4.76D-06 OVMax= 1.15D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.92D-07 CP: 1.00D+00 1.08D+00 5.65D-01 6.48D-01 6.44D-01 CP: 7.21D-01 E= -3496.09778848864 Delta-E= -0.000000172577 Rises=F Damp=F DIIS: error= 4.08D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09778848864 IErMin= 7 ErrMin= 4.08D-06 ErrMax= 4.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-08 BMatP= 2.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-03-0.561D-02 0.580D-02 0.212D-01 0.815D-01 0.381D+00 Coeff-Com: 0.516D+00 Coeff: 0.261D-03-0.561D-02 0.580D-02 0.212D-01 0.815D-01 0.381D+00 Coeff: 0.516D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.81D-07 MaxDP=3.22D-05 DE=-1.73D-07 OVMax= 8.28D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.71D-07 CP: 1.00D+00 1.09D+00 5.65D-01 6.49D-01 6.55D-01 CP: 7.76D-01 6.00D-01 E= -3496.09778852633 Delta-E= -0.000000037695 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09778852633 IErMin= 8 ErrMin= 1.41D-06 ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-09 BMatP= 4.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-03-0.336D-02-0.553D-03 0.361D-02 0.266D-01 0.160D+00 Coeff-Com: 0.301D+00 0.513D+00 Coeff: 0.202D-03-0.336D-02-0.553D-03 0.361D-02 0.266D-01 0.160D+00 Coeff: 0.301D+00 0.513D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=1.31D-05 DE=-3.77D-08 OVMax= 3.73D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.48D-08 CP: 1.00D+00 1.09D+00 5.65D-01 6.49D-01 6.55D-01 CP: 7.85D-01 6.66D-01 6.66D-01 E= -3496.09778852993 Delta-E= -0.000000003596 Rises=F Damp=F DIIS: error= 5.91D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09778852993 IErMin= 9 ErrMin= 5.91D-07 ErrMax= 5.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-10 BMatP= 5.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.699D-04-0.952D-03-0.136D-02-0.172D-02 0.751D-03 0.258D-01 Coeff-Com: 0.872D-01 0.318D+00 0.572D+00 Coeff: 0.699D-04-0.952D-03-0.136D-02-0.172D-02 0.751D-03 0.258D-01 Coeff: 0.872D-01 0.318D+00 0.572D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=3.82D-08 MaxDP=4.75D-06 DE=-3.60D-09 OVMax= 1.30D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.19D-08 CP: 1.00D+00 1.09D+00 5.65D-01 6.50D-01 6.56D-01 CP: 7.88D-01 6.71D-01 7.75D-01 6.86D-01 E= -3496.09778853102 Delta-E= -0.000000001093 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.09778853102 IErMin=10 ErrMin= 1.16D-07 ErrMax= 1.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-11 BMatP= 8.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.945D-05-0.514D-04-0.521D-03-0.109D-02-0.244D-02-0.533D-02 Coeff-Com: 0.632D-02 0.826D-01 0.251D+00 0.669D+00 Coeff: 0.945D-05-0.514D-04-0.521D-03-0.109D-02-0.244D-02-0.533D-02 Coeff: 0.632D-02 0.826D-01 0.251D+00 0.669D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=1.02D-06 DE=-1.09D-09 OVMax= 2.05D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.37D-09 CP: 1.00D+00 1.09D+00 5.65D-01 6.50D-01 6.56D-01 CP: 7.89D-01 6.77D-01 7.87D-01 7.51D-01 7.97D-01 E= -3496.09778853070 Delta-E= 0.000000000317 Rises=F Damp=F DIIS: error= 8.32D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.09778853102 IErMin=11 ErrMin= 8.32D-08 ErrMax= 8.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-11 BMatP= 4.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-05 0.883D-04-0.162D-03-0.482D-03-0.165D-02-0.659D-02 Coeff-Com: -0.666D-02 0.125D-01 0.888D-01 0.419D+00 0.496D+00 Coeff: -0.279D-05 0.883D-04-0.162D-03-0.482D-03-0.165D-02-0.659D-02 Coeff: -0.666D-02 0.125D-01 0.888D-01 0.419D+00 0.496D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=4.35D-09 MaxDP=6.15D-07 DE= 3.17D-10 OVMax= 8.53D-07 SCF Done: E(RB3LYP) = -3496.09778853 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0075 KE= 3.470070530755D+03 PE=-2.667175375454D+04 EE= 1.045602523247D+04 Leave Link 502 at Thu Oct 23 12:07:07 2014, MaxMem= 1048576000 cpu: 2560.6 (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 12:07:08 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 12:07:08 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 12:08:37 2014, MaxMem= 1048576000 cpu: 708.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-7.83811602D-01-1.02758390D-01 1.18468674D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001016894 -0.001171404 -0.001154675 2 6 -0.000101934 -0.001427079 -0.000744861 3 6 0.000389698 0.000779488 -0.000283999 4 6 -0.000498470 -0.000613743 0.000297956 5 6 -0.000070378 -0.001600252 -0.000094730 6 1 -0.000168564 0.000171277 -0.000128634 7 1 -0.000063229 -0.000260346 0.000068161 8 1 -0.000043642 -0.000170134 -0.001259058 9 1 0.000042162 -0.000731874 -0.001117990 10 8 -0.000678906 0.001656113 0.000684140 11 8 0.000227718 -0.000842150 0.001590273 12 8 -0.000283185 0.000490677 -0.000326357 13 1 -0.000294170 -0.000158179 0.000198049 14 8 0.000073093 0.000794990 0.000507784 15 1 -0.000129608 -0.000113060 -0.000021371 16 6 -0.002677719 0.003889935 -0.002909254 17 8 0.000982533 -0.001448156 0.000939419 18 8 0.000917341 -0.001308798 0.001501424 19 6 -0.001010612 0.001523992 0.001521114 20 1 0.000216253 0.000167450 0.000383789 21 1 0.000075369 -0.000128920 0.000019053 22 1 0.000632652 0.000166689 0.000475510 23 6 0.000263905 -0.000250864 0.000252662 24 6 -0.000228282 -0.001008013 0.000832361 25 6 -0.000186965 -0.000499149 0.000307213 26 6 0.000257105 -0.000094730 0.000581823 27 6 0.000675699 -0.000114458 -0.001992194 28 1 -0.000563133 -0.000150890 0.000156430 29 1 0.000119645 0.000966926 0.000877313 30 1 0.000201820 0.001236225 0.000684036 31 1 -0.000675575 -0.000068529 0.000689409 32 1 0.001452127 -0.000142199 -0.001306507 33 8 -0.000648038 0.001472921 -0.001423404 34 8 -0.000388645 -0.001760137 -0.000525420 35 8 0.000682565 0.000000287 -0.000266993 36 1 0.001098776 0.002386522 -0.001401270 37 8 -0.000847938 -0.000238766 -0.000061479 38 1 0.000285680 0.000169817 0.000344643 39 6 0.000940370 -0.000183510 -0.000421169 40 8 -0.000708809 0.000387572 -0.000046983 41 8 -0.000048645 -0.000359958 0.000740963 42 6 -0.000198887 -0.000035702 -0.000386015 43 6 0.000043665 -0.000138363 0.000521614 44 6 0.000048159 0.000242926 0.000149453 45 6 -0.002263309 -0.000404099 -0.000131876 46 6 -0.001053670 0.000110451 -0.000182687 47 1 -0.000217550 0.000027394 -0.000127427 48 1 0.000041389 0.000266879 -0.000121928 49 1 -0.000123965 -0.000264448 0.000013394 50 1 -0.000323673 -0.000647332 0.000001449 51 1 0.000254480 0.000094892 0.000474868 52 8 0.000220895 0.001562832 -0.000065402 53 8 0.000031526 0.000602197 -0.000304681 54 8 0.000572592 -0.000069324 -0.000147360 55 1 -0.000209798 -0.000115116 -0.000031365 56 8 0.001866204 -0.001922203 0.001128964 57 1 0.000041055 0.000091468 0.000058242 58 6 -0.000352645 -0.000891333 0.000417582 59 8 -0.000851021 0.000333949 0.001251580 60 8 0.000649195 -0.000444785 -0.000067971 61 6 0.000537193 -0.000377063 0.000186824 62 1 -0.000152813 0.000002766 0.000096540 63 1 -0.000093205 0.000524562 -0.000619287 64 1 0.000033490 0.000093539 0.000007837 65 6 -0.000084107 0.000151425 -0.001612562 66 6 -0.000152533 0.000096481 -0.000128524 67 6 -0.000081500 -0.000054484 -0.000016101 68 6 -0.000068017 -0.000176285 -0.000565140 69 6 -0.001146389 -0.000241881 -0.000338238 70 1 0.000283235 -0.000070134 -0.000180385 71 1 0.000021634 0.000010306 -0.000020234 72 1 -0.000052575 -0.000104769 -0.000090572 73 1 -0.000059902 0.000250530 -0.000162167 74 1 0.000044749 -0.000097803 0.000015507 75 8 0.000208670 -0.000556540 0.000268915 76 8 0.000085270 0.000129105 0.000103957 77 1 0.000018125 0.000092998 -0.000122697 78 8 0.000324379 -0.000039787 0.000267743 79 1 -0.000208059 0.000068978 -0.000079601 80 8 -0.000497454 0.000730165 0.000386749 81 1 0.000245831 -0.000490772 0.000349491 82 6 -0.000911588 -0.000126995 0.003512634 83 8 0.000222788 0.000382031 -0.000985885 84 8 0.000537048 -0.000612383 -0.000990330 85 6 0.000044560 -0.000187098 -0.000148844 86 1 0.000082142 -0.000044945 0.000024188 87 1 -0.000012718 0.000054119 -0.000023554 88 1 -0.000031164 0.000080914 0.000011502 89 6 0.000138576 -0.000191961 -0.000083884 90 1 -0.000014882 0.000025299 0.000026081 91 1 0.000029925 -0.000031715 0.000008852 92 1 -0.000032652 0.000131208 0.000053221 93 19 0.002332349 0.000764321 0.000230354 ------------------------------------------------------------------- Cartesian Forces: Max 0.003889935 RMS 0.000757120 Leave Link 716 at Thu Oct 23 12:08:37 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006917602 RMS 0.000873088 Search for a local minimum. Step number 18 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .87309D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 DE= -2.46D-04 DEPred=-1.42D-03 R= 1.73D-01 Trust test= 1.73D-01 RLast= 3.67D-01 DXMaxT set to 2.31D+00 ITU= 0 1 1 1 1 1 1 1 0 0 -1 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00202 0.00319 0.00345 0.00463 0.00506 Eigenvalues --- 0.00519 0.00564 0.00796 0.00869 0.00892 Eigenvalues --- 0.00933 0.00976 0.01046 0.01064 0.01169 Eigenvalues --- 0.01228 0.01282 0.01304 0.01353 0.01444 Eigenvalues --- 0.01464 0.01504 0.01504 0.01508 0.01509 Eigenvalues --- 0.01529 0.01561 0.01581 0.01606 0.01638 Eigenvalues --- 0.01698 0.01712 0.01716 0.01740 0.01803 Eigenvalues --- 0.01825 0.01929 0.01949 0.02216 0.02234 Eigenvalues --- 0.02253 0.02339 0.02418 0.02531 0.02705 Eigenvalues --- 0.02775 0.02899 0.02980 0.03160 0.03319 Eigenvalues --- 0.03378 0.03517 0.03731 0.04058 0.04168 Eigenvalues --- 0.04287 0.04331 0.04438 0.04475 0.04543 Eigenvalues --- 0.04567 0.04634 0.04828 0.04860 0.04885 Eigenvalues --- 0.04924 0.04997 0.05095 0.05139 0.05188 Eigenvalues --- 0.05246 0.05285 0.05419 0.05497 0.05547 Eigenvalues --- 0.05697 0.05743 0.05983 0.06052 0.06070 Eigenvalues --- 0.06228 0.06351 0.06380 0.06500 0.06551 Eigenvalues --- 0.06670 0.06674 0.06967 0.06978 0.07043 Eigenvalues --- 0.07075 0.07163 0.07297 0.07408 0.07412 Eigenvalues --- 0.07634 0.07817 0.07868 0.07958 0.08101 Eigenvalues --- 0.08152 0.08315 0.08641 0.09171 0.09673 Eigenvalues --- 0.09740 0.10164 0.10199 0.10332 0.10371 Eigenvalues --- 0.10523 0.10658 0.10779 0.10811 0.10813 Eigenvalues --- 0.10824 0.11091 0.11250 0.11808 0.12429 Eigenvalues --- 0.12684 0.12929 0.13826 0.14295 0.14849 Eigenvalues --- 0.15334 0.15664 0.15868 0.15922 0.15936 Eigenvalues --- 0.15981 0.15987 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16003 0.16007 0.16085 0.16145 Eigenvalues --- 0.16292 0.16573 0.16781 0.17169 0.17459 Eigenvalues --- 0.17759 0.17919 0.18553 0.18863 0.19020 Eigenvalues --- 0.19610 0.19653 0.19786 0.20026 0.20227 Eigenvalues --- 0.20806 0.21607 0.21748 0.23351 0.23718 Eigenvalues --- 0.24012 0.24559 0.24564 0.24877 0.24917 Eigenvalues --- 0.24956 0.24993 0.24997 0.25010 0.25431 Eigenvalues --- 0.25614 0.25647 0.25809 0.25925 0.26250 Eigenvalues --- 0.26450 0.26502 0.26605 0.26704 0.26840 Eigenvalues --- 0.27169 0.27247 0.27892 0.27994 0.28564 Eigenvalues --- 0.29307 0.30106 0.30857 0.30951 0.31189 Eigenvalues --- 0.31337 0.31443 0.31457 0.31468 0.31497 Eigenvalues --- 0.31530 0.31580 0.31613 0.31686 0.31731 Eigenvalues --- 0.31834 0.31893 0.31911 0.31981 0.32104 Eigenvalues --- 0.32274 0.33957 0.34066 0.34145 0.34228 Eigenvalues --- 0.34238 0.34240 0.34242 0.34246 0.34375 Eigenvalues --- 0.34429 0.34455 0.34460 0.35598 0.37247 Eigenvalues --- 0.38203 0.38593 0.38872 0.39171 0.39955 Eigenvalues --- 0.40246 0.40997 0.41156 0.41782 0.41851 Eigenvalues --- 0.42384 0.43269 0.43281 0.43355 0.43445 Eigenvalues --- 0.43536 0.43684 0.43950 0.44129 0.44664 Eigenvalues --- 0.44772 0.45160 0.45626 0.45730 0.45870 Eigenvalues --- 0.46997 0.48422 0.52489 0.52983 0.53814 Eigenvalues --- 0.55169 0.55596 0.57014 0.57437 0.57726 Eigenvalues --- 0.58015 0.58070 0.58117 0.58171 0.58208 Eigenvalues --- 0.59846 0.71116 0.92072 0.96952 0.98006 Eigenvalues --- 0.98685 1.15626 2.12617 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-7.34432003D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 2.46D-04 SmlDif= 1.00D-05 RMS Error= 0.1727707341D-02 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.55927 0.44073 Iteration 1 RMS(Cart)= 0.05026624 RMS(Int)= 0.00032811 Iteration 2 RMS(Cart)= 0.00131982 RMS(Int)= 0.00003102 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00003101 ITry= 1 IFail=0 DXMaxC= 2.75D-01 DCOld= 1.00D+10 DXMaxT= 2.31D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53569 0.00100 0.00037 -0.00022 0.00015 2.53584 R2 2.57921 0.00014 -0.00001 0.00011 0.00010 2.57931 R3 2.83711 0.00139 -0.00029 0.00016 -0.00013 2.83698 R4 2.88898 0.00033 0.00087 -0.00182 -0.00095 2.88804 R5 2.06085 0.00094 0.00109 0.00082 0.00190 2.06275 R6 2.73787 0.00086 -0.00070 0.00081 0.00011 2.73798 R7 2.62921 -0.00164 -0.00014 -0.00268 -0.00282 2.62640 R8 2.88856 0.00025 0.00014 0.00088 0.00102 2.88957 R9 2.07451 0.00009 0.00052 -0.00038 0.00014 2.07465 R10 2.66960 0.00050 -0.00060 0.00087 0.00027 2.66987 R11 2.84877 -0.00037 0.00049 -0.00068 -0.00019 2.84858 R12 2.07595 0.00009 0.00010 -0.00043 -0.00032 2.07563 R13 2.70526 -0.00079 -0.00054 0.00038 -0.00016 2.70510 R14 2.05030 -0.00117 -0.00098 0.00004 -0.00094 2.04936 R15 2.70996 0.00088 -0.00085 -0.00055 -0.00139 2.70856 R16 1.83615 -0.00024 -0.00044 0.00062 0.00019 1.83634 R17 1.83338 0.00003 -0.00021 0.00053 0.00032 1.83370 R18 2.51703 0.00321 0.00196 0.00098 0.00295 2.51998 R19 2.30797 -0.00012 -0.00016 -0.00033 -0.00048 2.30748 R20 2.72536 0.00143 -0.00124 0.00260 0.00137 2.72673 R21 2.06475 0.00001 0.00033 -0.00004 0.00029 2.06504 R22 2.06142 -0.00007 -0.00019 0.00034 0.00015 2.06157 R23 2.06306 -0.00073 0.00004 -0.00105 -0.00101 2.06205 R24 2.91571 0.00112 -0.00080 0.00368 0.00284 2.91855 R25 2.07889 -0.00029 -0.00006 -0.00046 -0.00052 2.07837 R26 2.67943 0.00004 -0.00004 0.00161 0.00152 2.68095 R27 2.89837 0.00002 0.00034 -0.00072 -0.00035 2.89803 R28 2.94781 -0.00323 -0.00514 0.00371 -0.00141 2.94640 R29 2.07170 -0.00125 0.00001 -0.00242 -0.00240 2.06930 R30 2.70404 0.00140 0.00077 0.00269 0.00346 2.70751 R31 2.64069 -0.00099 -0.00051 -0.00008 -0.00053 2.64016 R32 2.92574 0.00031 0.00199 -0.00520 -0.00315 2.92259 R33 2.07828 -0.00010 0.00007 -0.00053 -0.00046 2.07782 R34 2.66872 0.00107 0.00136 -0.00109 0.00027 2.66899 R35 2.90097 -0.00054 0.00025 -0.00485 -0.00455 2.89642 R36 2.08196 -0.00040 -0.00045 0.00018 -0.00026 2.08169 R37 2.67111 0.00048 0.00122 -0.00124 -0.00003 2.67108 R38 2.06398 -0.00005 -0.00013 -0.00046 -0.00059 2.06339 R39 5.74721 -0.00002 -0.00678 0.02539 0.01859 5.76580 R40 2.73035 -0.00253 -0.00091 -0.00255 -0.00351 2.72683 R41 6.06622 -0.00006 -0.01425 0.02150 0.00716 6.07338 R42 1.85525 -0.00102 -0.00072 0.00069 -0.00003 1.85523 R43 1.83562 -0.00023 -0.00044 0.00066 0.00022 1.83584 R44 2.51161 0.00063 0.00017 -0.00036 -0.00019 2.51142 R45 2.30113 0.00091 0.00076 -0.00015 0.00061 2.30174 R46 2.73442 -0.00011 -0.00017 0.00017 0.00000 2.73442 R47 5.26638 0.00036 -0.00931 -0.00685 -0.01618 5.25020 R48 2.90434 0.00040 0.00115 0.00048 0.00170 2.90605 R49 2.07971 -0.00010 0.00045 -0.00098 -0.00053 2.07918 R50 2.68878 -0.00040 -0.00066 0.00018 -0.00048 2.68830 R51 2.88684 -0.00131 -0.00096 -0.00128 -0.00225 2.88459 R52 2.90595 0.00030 0.00044 -0.00195 -0.00153 2.90442 R53 2.06697 0.00006 0.00051 -0.00062 -0.00012 2.06686 R54 2.73425 -0.00017 -0.00073 0.00011 -0.00064 2.73361 R55 2.63727 -0.00140 -0.00144 0.00149 0.00005 2.63732 R56 2.93919 0.00075 0.00112 -0.00158 -0.00046 2.93873 R57 2.07943 -0.00028 0.00006 -0.00071 -0.00066 2.07877 R58 2.68104 0.00035 -0.00016 0.00055 0.00040 2.68144 R59 2.90354 0.00175 0.00133 0.00221 0.00355 2.90709 R60 2.07452 -0.00005 0.00022 -0.00078 -0.00056 2.07396 R61 2.69560 0.00069 0.00070 -0.00004 0.00065 2.69626 R62 2.05738 0.00017 0.00030 -0.00060 -0.00030 2.05709 R63 2.72569 -0.00050 -0.00107 0.00081 -0.00026 2.72542 R64 1.83979 -0.00020 -0.00025 0.00043 0.00018 1.83997 R65 1.83418 -0.00006 -0.00017 0.00039 0.00021 1.83440 R66 2.54759 0.00137 0.00051 0.00070 0.00130 2.54889 R67 2.28403 -0.00026 0.00026 -0.00035 -0.00009 2.28394 R68 2.74099 -0.00019 0.00011 -0.00031 -0.00015 2.74084 R69 5.62393 -0.00085 0.01142 -0.05405 -0.04255 5.58138 R70 2.06096 -0.00013 -0.00005 -0.00020 -0.00025 2.06071 R71 2.06434 -0.00009 -0.00059 0.00028 -0.00032 2.06402 R72 2.05936 0.00008 0.00005 0.00009 0.00014 2.05950 R73 6.65341 0.00052 -0.01090 0.02725 0.01630 6.66972 R74 2.89042 0.00055 0.00036 -0.00031 0.00005 2.89048 R75 2.08153 -0.00023 0.00006 -0.00053 -0.00047 2.08106 R76 2.68957 -0.00011 0.00097 -0.00235 -0.00138 2.68818 R77 2.89098 0.00025 0.00025 -0.00051 -0.00026 2.89071 R78 2.91098 -0.00019 0.00068 -0.00168 -0.00100 2.90998 R79 2.06860 0.00000 0.00023 -0.00049 -0.00027 2.06833 R80 2.67379 0.00018 0.00033 0.00007 0.00039 2.67419 R81 2.67345 0.00003 -0.00002 -0.00064 -0.00066 2.67279 R82 2.91197 0.00009 0.00006 -0.00035 -0.00029 2.91169 R83 2.07002 0.00002 0.00048 -0.00102 -0.00054 2.06949 R84 2.66496 0.00007 -0.00020 0.00076 0.00057 2.66552 R85 2.91201 0.00006 -0.00044 0.00041 -0.00003 2.91198 R86 2.06989 -0.00009 0.00016 -0.00073 -0.00057 2.06931 R87 2.69059 -0.00011 -0.00028 0.00041 0.00013 2.69072 R88 2.07090 -0.00012 0.00028 -0.00116 -0.00087 2.07003 R89 1.83468 -0.00007 -0.00022 0.00031 0.00009 1.83477 R90 1.83890 -0.00009 -0.00034 0.00059 0.00025 1.83915 R91 1.84688 -0.00022 -0.00081 0.00086 0.00004 1.84692 R92 2.51928 -0.00001 0.00063 -0.00172 -0.00108 2.51819 R93 2.29559 0.00015 -0.00020 0.00063 0.00043 2.29602 R94 2.72667 0.00010 -0.00036 0.00047 0.00011 2.72678 R95 2.06478 -0.00003 -0.00002 0.00001 -0.00001 2.06477 R96 2.05843 -0.00002 0.00006 -0.00016 -0.00010 2.05833 R97 2.06473 -0.00001 0.00004 -0.00011 -0.00008 2.06466 R98 2.06378 0.00000 -0.00002 0.00001 0.00000 2.06378 R99 2.05758 -0.00003 -0.00002 -0.00008 -0.00010 2.05748 R100 2.06358 0.00005 0.00005 -0.00003 0.00002 2.06359 A1 2.17371 -0.00053 0.00010 -0.00102 -0.00092 2.17279 A2 2.18869 0.00076 0.00047 0.00045 0.00091 2.18960 A3 1.91784 -0.00023 -0.00044 0.00017 -0.00026 1.91757 A4 1.89908 0.00005 0.00298 -0.00139 0.00160 1.90068 A5 1.94468 -0.00026 0.00216 -0.00492 -0.00276 1.94192 A6 1.89095 -0.00157 0.00080 -0.00582 -0.00503 1.88592 A7 1.88423 0.00112 0.00188 0.00602 0.00793 1.89216 A8 1.97856 0.00046 -0.00081 -0.00050 -0.00130 1.97725 A9 1.86712 0.00020 -0.00714 0.00656 -0.00060 1.86652 A10 1.90562 -0.00004 0.00170 -0.00282 -0.00112 1.90450 A11 1.87259 -0.00020 -0.00176 0.00201 0.00026 1.87286 A12 1.94286 0.00041 -0.00100 0.00142 0.00042 1.94328 A13 1.89652 0.00004 0.00133 -0.00179 -0.00046 1.89606 A14 1.88059 0.00001 -0.00004 0.00145 0.00140 1.88200 A15 1.96475 -0.00022 -0.00009 -0.00050 -0.00058 1.96417 A16 1.91973 -0.00033 0.00033 -0.00050 -0.00015 1.91957 A17 1.88020 0.00025 0.00098 -0.00072 0.00026 1.88046 A18 1.84662 0.00013 -0.00037 0.00077 0.00039 1.84701 A19 1.91287 0.00006 0.00165 -0.00063 0.00102 1.91389 A20 1.96276 0.00004 -0.00251 0.00120 -0.00131 1.96145 A21 1.93897 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-2.62165 D250 2.96647 -0.00003 -0.00394 0.00332 -0.00062 2.96585 D251 0.90656 -0.00002 -0.00486 0.00363 -0.00123 0.90533 D252 -1.12152 0.00002 -0.00419 0.00329 -0.00089 -1.12241 D253 0.93215 -0.00007 -0.00369 0.00339 -0.00030 0.93185 D254 -1.12776 -0.00005 -0.00461 0.00370 -0.00091 -1.12867 D255 3.12735 -0.00001 -0.00394 0.00336 -0.00058 3.12677 D256 -1.21595 -0.00018 -0.00352 0.00158 -0.00194 -1.21789 D257 3.00733 -0.00017 -0.00445 0.00189 -0.00255 3.00477 D258 0.97925 -0.00013 -0.00377 0.00155 -0.00222 0.97703 D259 -1.01937 0.00019 0.00441 -0.00388 0.00053 -1.01884 D260 -3.11106 0.00007 0.00423 -0.00325 0.00097 -3.11009 D261 1.06308 0.00016 0.00520 -0.00491 0.00029 1.06337 D262 -2.91864 0.00014 -0.00151 0.00480 0.00329 -2.91535 D263 -0.82772 0.00009 -0.00105 0.00284 0.00179 -0.82593 D264 1.21541 -0.00002 -0.00260 0.00523 0.00262 1.21803 D265 -0.88777 0.00002 -0.00221 0.00491 0.00270 -0.88507 D266 1.17816 -0.00002 -0.00376 0.00899 0.00523 1.18340 D267 -3.06853 -0.00013 -0.00358 0.00839 0.00481 -3.06372 D268 1.16364 0.00003 -0.00140 0.00390 0.00250 1.16614 D269 -3.05361 0.00000 -0.00295 0.00798 0.00503 -3.04858 D270 -1.01711 -0.00011 -0.00277 0.00738 0.00461 -1.01251 D271 -3.05972 0.00009 -0.00178 0.00549 0.00371 -3.05602 D272 -0.99379 0.00006 -0.00333 0.00957 0.00624 -0.98755 D273 1.04271 -0.00005 -0.00315 0.00897 0.00582 1.04852 D274 -0.81489 -0.00018 0.00257 -0.00595 -0.00338 -0.81827 D275 1.35002 -0.00008 0.00231 -0.00563 -0.00332 1.34670 D276 -2.85452 -0.00009 0.00262 -0.00480 -0.00218 -2.85670 D277 -1.15590 0.00031 0.00986 -0.01508 -0.00522 -1.16111 D278 0.91832 0.00004 0.00689 -0.01225 -0.00537 0.91295 D279 3.02055 0.00021 0.00874 -0.01324 -0.00449 3.01606 D280 3.05291 0.00023 0.01155 -0.01837 -0.00682 3.04609 D281 -1.15606 -0.00004 0.00858 -0.01555 -0.00697 -1.16303 D282 0.94617 0.00012 0.01043 -0.01653 -0.00610 0.94007 D283 1.03242 0.00036 0.01117 -0.01803 -0.00685 1.02556 D284 3.10663 0.00009 0.00820 -0.01520 -0.00700 3.09963 D285 -1.07432 0.00025 0.01005 -0.01618 -0.00613 -1.08045 D286 1.02017 0.00012 -0.00022 0.00565 0.00544 1.02561 D287 -1.14887 0.00023 -0.00053 0.00651 0.00598 -1.14289 D288 3.08906 0.00024 -0.00055 0.00558 0.00503 3.09408 D289 3.08267 0.00074 0.01480 0.00795 0.02284 3.10551 D290 0.01968 -0.00056 -0.01296 -0.01181 -0.02485 -0.00517 D291 1.05567 0.00006 -0.00105 0.00377 0.00272 1.05839 D292 3.14148 0.00004 -0.00121 0.00396 0.00275 -3.13895 D293 -1.05272 0.00000 -0.00155 0.00433 0.00278 -1.04994 Item Value Threshold Converged? Maximum Force 0.006918 0.000450 NO RMS Force 0.000873 0.000300 NO Maximum Displacement 0.275385 0.001800 NO RMS Displacement 0.050845 0.001200 NO Predicted change in Energy=-8.715604D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 12:08:37 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 -3.520364 -0.498270 1.935905 2 6 0 -4.304903 -0.830175 -0.310973 3 6 0 -5.663795 -1.166559 0.302138 4 6 0 -5.451141 -2.014523 1.556680 5 6 0 -4.397236 -1.384980 2.431448 6 1 0 -6.216076 -1.763530 -0.435356 7 1 0 -6.405458 -2.055150 2.098951 8 1 0 -4.341890 -1.668973 3.476611 9 1 0 -3.799486 -1.759008 -0.581766 10 8 0 -3.468278 -0.110903 0.628152 11 8 0 -4.518076 0.015143 -1.393388 12 8 0 -6.359621 0.002565 0.683027 13 1 0 -6.415114 0.565101 -0.107395 14 8 0 -5.068240 -3.312573 1.090223 15 1 0 -4.924139 -3.888006 1.858138 16 6 0 -2.386768 0.124526 2.698066 17 8 0 -2.519557 0.453867 3.983430 18 8 0 -1.321976 0.341708 2.141239 19 6 0 -3.779807 0.641585 4.660596 20 1 0 -4.025889 -0.253801 5.236682 21 1 0 -3.619688 1.476786 5.343927 22 1 0 -4.584769 0.871761 3.960778 23 6 0 -2.556112 1.019959 -2.576841 24 6 0 -1.179089 -0.790676 -1.559252 25 6 0 -1.929099 -1.882898 -2.381162 26 6 0 -3.195198 -1.340177 -3.084241 27 6 0 -3.724162 0.009599 -2.586721 28 1 0 -2.351710 1.272224 -3.627647 29 1 0 -2.240089 -2.639525 -1.646467 30 1 0 -2.867404 -1.142033 -4.117092 31 1 0 -4.431702 0.367699 -3.337315 32 1 0 -1.549860 -0.842775 -0.530224 33 8 0 -1.336475 0.557067 -2.019245 34 8 0 0.198386 -0.981236 -1.424421 35 8 0 -1.172820 -2.502182 -3.400630 36 1 0 -0.419682 -2.980809 -2.991335 37 8 0 -4.265504 -2.263158 -3.062817 38 1 0 -3.980318 -3.053491 -3.550495 39 6 0 -2.924922 2.337254 -1.883624 40 8 0 -4.016867 2.862774 -2.429233 41 8 0 -2.273499 2.860056 -0.997104 42 6 0 1.915088 0.401304 -2.459597 43 6 0 2.795113 -0.647376 -0.435041 44 6 0 3.172816 -1.768824 -1.415818 45 6 0 2.066931 -2.048846 -2.472683 46 6 0 1.071538 -0.879858 -2.568761 47 1 0 2.781501 0.287649 -3.128158 48 1 0 3.335084 -2.672275 -0.809577 49 1 0 2.585366 -2.129045 -3.436676 50 1 0 0.511696 -0.902693 -3.502049 51 1 0 1.986378 -0.981523 0.221122 52 8 0 2.357158 0.551495 -1.115807 53 8 0 3.927806 -0.314416 0.309186 54 8 0 4.339212 -1.408981 -2.139331 55 1 0 4.982671 -1.072684 -1.490563 56 8 0 1.319554 -3.233633 -2.201650 57 1 0 1.887372 -4.002891 -2.369350 58 6 0 1.201632 1.658703 -2.949499 59 8 0 1.320128 2.691712 -2.090343 60 8 0 0.661212 1.716251 -4.029020 61 6 0 0.790224 3.963356 -2.543947 62 1 0 1.028816 4.116422 -3.596937 63 1 0 -0.291815 3.976855 -2.395694 64 1 0 1.271398 4.715829 -1.919444 65 6 0 4.930418 -0.498465 2.477040 66 6 0 6.121813 1.546768 2.284901 67 6 0 4.980764 2.235782 1.513830 68 6 0 3.633775 1.571264 1.857483 69 6 0 3.733579 0.042364 1.693026 70 1 0 4.741705 -0.326052 3.548215 71 1 0 5.172943 2.098559 0.444468 72 1 0 3.389676 1.786517 2.903035 73 1 0 2.819406 -0.437898 2.058485 74 1 0 7.092483 1.890937 1.914349 75 8 0 6.138407 0.145263 2.089800 76 8 0 5.937515 1.902294 3.641407 77 1 0 6.739187 1.666388 4.135725 78 8 0 4.987958 3.626335 1.750304 79 1 0 5.081773 3.740974 2.712202 80 8 0 2.559170 2.106698 1.092020 81 1 0 2.775825 1.965299 0.149536 82 6 0 5.059573 -2.010850 2.287320 83 8 0 6.306462 -2.442355 2.473907 84 8 0 4.106991 -2.719265 2.028556 85 6 0 6.498634 -3.867699 2.357421 86 1 0 6.222538 -4.206375 1.355969 87 1 0 7.559788 -4.031161 2.540833 88 1 0 5.890267 -4.394049 3.096713 89 6 0 -4.465945 4.130702 -1.895867 90 1 0 -3.696336 4.891962 -2.040356 91 1 0 -5.363460 4.377487 -2.460654 92 1 0 -4.689956 4.029919 -0.831845 93 19 0 -0.104172 1.711283 0.304135 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0749385 0.0343525 0.0329923 Leave Link 202 at Thu Oct 23 12:08:37 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9245.6587560515 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 12:08:37 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 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= 830 832 838 838 839 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 12:08:40 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 12:08:40 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_input0817-190058/Gau-87268.chk" B after Tr= -0.000294 -0.003073 0.003368 Rot= 1.000000 0.000536 0.000140 0.000162 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= -3495.86963158870 Leave Link 401 at Thu Oct 23 12:09:00 2014, MaxMem= 1048576000 cpu: 154.1 (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= -3496.08951257558 DIIS: error= 1.24D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.08951257558 IErMin= 1 ErrMin= 1.24D-03 ErrMax= 1.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-03 BMatP= 4.75D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.901 Goal= None Shift= 0.000 GapD= 0.901 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.45D-04 MaxDP=1.05D-02 OVMax= 1.14D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.45D-04 CP: 1.00D+00 E= -3496.09846509046 Delta-E= -0.008952514880 Rises=F Damp=F DIIS: error= 2.52D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09846509046 IErMin= 2 ErrMin= 2.52D-04 ErrMax= 2.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 4.75D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.52D-03 Coeff-Com: -0.475D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.474D-01 0.105D+01 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.97D-05 MaxDP=2.10D-03 DE=-8.95D-03 OVMax= 2.65D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.83D-05 CP: 1.00D+00 1.06D+00 E= -3496.09847587807 Delta-E= -0.000010787608 Rises=F Damp=F DIIS: error= 2.31D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.09847587807 IErMin= 3 ErrMin= 2.31D-04 ErrMax= 2.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-04 BMatP= 1.09D-04 IDIUse=3 WtCom= 3.97D-01 WtEn= 6.03D-01 Coeff-Com: -0.452D-01 0.619D+00 0.426D+00 Coeff-En: 0.000D+00 0.473D+00 0.527D+00 Coeff: -0.179D-01 0.531D+00 0.487D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.86D-05 MaxDP=1.66D-03 DE=-1.08D-05 OVMax= 2.47D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.63D-06 CP: 1.00D+00 1.08D+00 4.24D-01 E= -3496.09859453695 Delta-E= -0.000118658878 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09859453695 IErMin= 4 ErrMin= 1.49D-04 ErrMax= 1.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-05 BMatP= 1.09D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: -0.171D-01 0.190D+00 0.298D+00 0.529D+00 Coeff-En: 0.000D+00 0.000D+00 0.118D+00 0.882D+00 Coeff: -0.170D-01 0.190D+00 0.297D+00 0.530D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=5.33D-06 MaxDP=8.52D-04 DE=-1.19D-04 OVMax= 1.21D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.04D-06 CP: 1.00D+00 1.08D+00 5.39D-01 6.64D-01 E= -3496.09861151818 Delta-E= -0.000016981237 Rises=F Damp=F DIIS: error= 6.34D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09861151818 IErMin= 5 ErrMin= 6.34D-05 ErrMax= 6.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-06 BMatP= 2.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.631D-02 0.585D-01 0.153D+00 0.357D+00 0.438D+00 Coeff: -0.631D-02 0.585D-01 0.153D+00 0.357D+00 0.438D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.71D-06 MaxDP=3.31D-04 DE=-1.70D-05 OVMax= 4.39D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 1.00D+00 1.08D+00 5.46D-01 7.23D-01 5.88D-01 E= -3496.09861338262 Delta-E= -0.000001864435 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09861338262 IErMin= 6 ErrMin= 1.32D-05 ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-07 BMatP= 2.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.403D-03-0.193D-02 0.286D-01 0.930D-01 0.223D+00 0.658D+00 Coeff: -0.403D-03-0.193D-02 0.286D-01 0.930D-01 0.223D+00 0.658D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.85D-07 MaxDP=6.51D-05 DE=-1.86D-06 OVMax= 8.05D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.15D-07 CP: 1.00D+00 1.08D+00 5.51D-01 7.36D-01 6.41D-01 CP: 7.42D-01 E= -3496.09861347981 Delta-E= -0.000000097190 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09861347981 IErMin= 7 ErrMin= 1.76D-06 ErrMax= 1.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-08 BMatP= 1.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.360D-03-0.673D-02 0.115D-02 0.167D-01 0.790D-01 0.353D+00 Coeff-Com: 0.557D+00 Coeff: 0.360D-03-0.673D-02 0.115D-02 0.167D-01 0.790D-01 0.353D+00 Coeff: 0.557D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=1.20D-05 DE=-9.72D-08 OVMax= 1.94D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.11D-07 CP: 1.00D+00 1.08D+00 5.51D-01 7.38D-01 6.52D-01 CP: 7.97D-01 6.87D-01 E= -3496.09861349264 Delta-E= -0.000000012829 Rises=F Damp=F DIIS: error= 6.66D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09861349264 IErMin= 8 ErrMin= 6.66D-07 ErrMax= 6.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 1.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.225D-03-0.332D-02-0.231D-02-0.846D-03 0.185D-01 0.118D+00 Coeff-Com: 0.288D+00 0.582D+00 Coeff: 0.225D-03-0.332D-02-0.231D-02-0.846D-03 0.185D-01 0.118D+00 Coeff: 0.288D+00 0.582D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=5.36D-08 MaxDP=6.73D-06 DE=-1.28D-08 OVMax= 1.32D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.33D-08 CP: 1.00D+00 1.08D+00 5.51D-01 7.39D-01 6.54D-01 CP: 8.05D-01 7.44D-01 8.02D-01 E= -3496.09861349330 Delta-E= -0.000000000662 Rises=F Damp=F DIIS: error= 4.69D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09861349330 IErMin= 9 ErrMin= 4.69D-07 ErrMax= 4.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-10 BMatP= 1.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.879D-04-0.108D-02-0.165D-02-0.312D-02-0.434D-03 0.210D-01 Coeff-Com: 0.999D-01 0.380D+00 0.505D+00 Coeff: 0.879D-04-0.108D-02-0.165D-02-0.312D-02-0.434D-03 0.210D-01 Coeff: 0.999D-01 0.380D+00 0.505D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.40D-08 MaxDP=4.41D-06 DE=-6.62D-10 OVMax= 5.93D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.67D-08 CP: 1.00D+00 1.08D+00 5.51D-01 7.39D-01 6.55D-01 CP: 8.09D-01 7.57D-01 8.66D-01 6.66D-01 E= -3496.09861349399 Delta-E= -0.000000000689 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.09861349399 IErMin=10 ErrMin= 1.38D-07 ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-11 BMatP= 4.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-04-0.611D-04-0.560D-03-0.164D-02-0.325D-02-0.699D-02 Coeff-Com: 0.102D-01 0.121D+00 0.294D+00 0.587D+00 Coeff: 0.134D-04-0.611D-04-0.560D-03-0.164D-02-0.325D-02-0.699D-02 Coeff: 0.102D-01 0.121D+00 0.294D+00 0.587D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=8.74D-09 MaxDP=8.47D-07 DE=-6.89D-10 OVMax= 1.62D-06 SCF Done: E(RB3LYP) = -3496.09861349 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0075 KE= 3.470067697616D+03 PE=-2.666384655498D+04 EE= 1.045202148782D+04 Leave Link 502 at Thu Oct 23 12:13:51 2014, MaxMem= 1048576000 cpu: 2324.4 (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 12:13:52 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 12:13:52 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 12:15:21 2014, MaxMem= 1048576000 cpu: 707.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-6.64417818D-01-1.07399631D-01 1.18044745D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000870856 -0.000577216 -0.001218467 2 6 -0.000548992 -0.000785382 -0.000408353 3 6 -0.000059855 -0.000089984 -0.000035318 4 6 -0.000355757 -0.000461271 0.000283783 5 6 -0.000068988 -0.000602638 0.000427575 6 1 -0.000125868 0.000185432 -0.000110676 7 1 -0.000089127 -0.000195404 0.000203121 8 1 0.000011110 0.000116722 -0.000317529 9 1 0.000402701 -0.000287633 -0.000266925 10 8 0.000031640 0.000658469 -0.000388412 11 8 0.000494358 0.000484952 0.000759899 12 8 -0.000131059 0.000225120 -0.000161503 13 1 -0.000048746 -0.000371369 0.000193659 14 8 -0.000041950 0.000486078 0.000207637 15 1 -0.000181737 0.000153481 -0.000078607 16 6 -0.002122755 0.003116126 -0.001399416 17 8 0.001221393 -0.000808308 0.000185398 18 8 0.000931068 -0.001403530 0.001364704 19 6 -0.000939595 -0.000068416 0.000637486 20 1 0.000089477 0.000107893 0.000099601 21 1 0.000191193 -0.000060941 -0.000138860 22 1 0.000247991 -0.000026426 -0.000201365 23 6 -0.000081412 -0.000134908 0.000416672 24 6 -0.000955632 -0.000477708 -0.000375446 25 6 0.000184027 0.000691830 0.001006923 26 6 -0.000311889 -0.000382928 -0.000027915 27 6 0.000349220 0.000060618 -0.000523125 28 1 -0.000387513 -0.000295182 -0.000032478 29 1 0.000171368 0.000226834 0.000426717 30 1 -0.000058813 0.000228918 0.000157556 31 1 -0.000241638 0.000213378 0.000285546 32 1 0.000313669 -0.000386175 -0.000349449 33 8 0.000667965 0.000201134 -0.000911819 34 8 -0.001336685 -0.000679927 -0.000180462 35 8 0.002553568 -0.000595433 -0.000273424 36 1 -0.000504771 0.000273165 0.000208199 37 8 -0.000193720 -0.000129759 -0.000401398 38 1 -0.000043562 0.000070084 0.000293202 39 6 0.000814748 -0.000009248 0.000454802 40 8 -0.000585841 0.000480883 -0.000136004 41 8 -0.000376719 -0.000571410 -0.000036994 42 6 -0.000517351 -0.000290601 -0.000198894 43 6 0.000054171 -0.000110745 -0.000144655 44 6 -0.000043591 0.000201575 0.000215846 45 6 -0.000701156 -0.000635163 0.000250990 46 6 0.000356685 0.000311560 -0.000039710 47 1 -0.000030586 0.000034456 -0.000028690 48 1 0.000081381 0.000060698 -0.000126107 49 1 0.000015448 -0.000046534 -0.000208117 50 1 -0.000289196 -0.000171329 -0.000105693 51 1 0.000095648 -0.000144700 0.000387555 52 8 0.000934989 0.000863910 0.000932990 53 8 -0.000152066 0.000889068 -0.000191167 54 8 0.000503726 0.000031412 0.000027506 55 1 -0.000227475 -0.000199674 -0.000121512 56 8 -0.000732221 0.000300915 -0.000420379 57 1 -0.000081337 0.000279261 -0.000162222 58 6 0.000311894 -0.000427576 -0.000291079 59 8 -0.001105316 0.000483045 0.000509611 60 8 0.000206271 -0.000063105 0.000295152 61 6 0.000550769 -0.000413708 0.000014950 62 1 -0.000110729 -0.000017073 0.000004233 63 1 -0.000173095 0.000364778 -0.000500548 64 1 0.000024525 0.000061788 0.000018676 65 6 -0.000153793 -0.000190771 0.000747132 66 6 -0.000189405 0.000237735 -0.000231238 67 6 0.000023484 0.000255214 0.000247567 68 6 0.000119122 -0.000081886 -0.000348599 69 6 -0.000437046 -0.000178280 -0.000459365 70 1 0.000102526 0.000345793 0.000073865 71 1 -0.000042776 0.000096229 -0.000265804 72 1 -0.000034232 -0.000156912 0.000103758 73 1 -0.000245044 0.000049835 -0.000054125 74 1 0.000126188 -0.000118232 -0.000012277 75 8 0.000116151 -0.000204167 0.000154706 76 8 0.000324162 -0.000282869 0.000388518 77 1 -0.000068546 0.000132253 -0.000017404 78 8 0.000114282 -0.000198917 0.000001427 79 1 -0.000147262 -0.000119876 -0.000230893 80 8 0.000146141 0.000150224 -0.000043654 81 1 -0.000487555 -0.000186272 0.000187478 82 6 0.000056448 0.000711326 -0.002479996 83 8 -0.000252945 -0.000236705 0.000716898 84 8 0.000303121 -0.000782959 0.001202166 85 6 0.000007687 -0.000173431 -0.000000542 86 1 0.000042293 0.000032520 -0.000020516 87 1 -0.000005480 0.000022667 0.000020299 88 1 0.000029823 -0.000010129 -0.000001044 89 6 0.000097751 -0.000169220 -0.000022331 90 1 0.000002883 0.000032035 0.000012649 91 1 0.000002717 -0.000012975 -0.000022950 92 1 -0.000019143 0.000061150 0.000024601 93 19 0.001743337 0.001034440 0.000572405 ------------------------------------------------------------------- Cartesian Forces: Max 0.003116126 RMS 0.000523643 Leave Link 716 at Thu Oct 23 12:15:21 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 0.002203311 RMS 0.000413756 Search for a local minimum. Step number 19 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .41376D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 DE= -8.25D-04 DEPred=-8.72D-04 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 3.8879D+00 7.9613D-01 Trust test= 9.47D-01 RLast= 2.65D-01 DXMaxT set to 2.31D+00 ITU= 1 0 1 1 1 1 1 1 1 0 0 -1 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00140 0.00316 0.00341 0.00460 0.00505 Eigenvalues --- 0.00562 0.00564 0.00742 0.00845 0.00889 Eigenvalues --- 0.00936 0.00957 0.01057 0.01095 0.01175 Eigenvalues --- 0.01228 0.01282 0.01298 0.01338 0.01453 Eigenvalues --- 0.01469 0.01504 0.01504 0.01508 0.01509 Eigenvalues --- 0.01527 0.01562 0.01580 0.01608 0.01635 Eigenvalues --- 0.01707 0.01712 0.01727 0.01745 0.01814 Eigenvalues --- 0.01841 0.01920 0.02114 0.02217 0.02241 Eigenvalues --- 0.02311 0.02342 0.02428 0.02590 0.02688 Eigenvalues --- 0.02770 0.02929 0.02996 0.03230 0.03328 Eigenvalues --- 0.03489 0.03522 0.03796 0.04048 0.04164 Eigenvalues --- 0.04295 0.04329 0.04450 0.04471 0.04552 Eigenvalues --- 0.04575 0.04627 0.04837 0.04871 0.04924 Eigenvalues --- 0.04940 0.05085 0.05107 0.05135 0.05195 Eigenvalues --- 0.05250 0.05289 0.05495 0.05533 0.05691 Eigenvalues --- 0.05718 0.05830 0.06050 0.06081 0.06117 Eigenvalues --- 0.06253 0.06377 0.06399 0.06497 0.06594 Eigenvalues --- 0.06671 0.06759 0.06972 0.07027 0.07045 Eigenvalues --- 0.07152 0.07178 0.07291 0.07409 0.07448 Eigenvalues --- 0.07644 0.07825 0.07956 0.08007 0.08099 Eigenvalues --- 0.08150 0.08301 0.08662 0.09165 0.09665 Eigenvalues --- 0.09764 0.10200 0.10245 0.10336 0.10369 Eigenvalues --- 0.10536 0.10776 0.10781 0.10810 0.10817 Eigenvalues --- 0.10932 0.11123 0.11253 0.11798 0.12444 Eigenvalues --- 0.12786 0.12989 0.13851 0.14321 0.14908 Eigenvalues --- 0.15303 0.15677 0.15874 0.15919 0.15968 Eigenvalues --- 0.15986 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16002 0.16004 0.16037 0.16139 0.16155 Eigenvalues --- 0.16263 0.16619 0.17000 0.17168 0.17425 Eigenvalues --- 0.17903 0.18378 0.18733 0.18898 0.19304 Eigenvalues --- 0.19615 0.19741 0.19857 0.20008 0.20315 Eigenvalues --- 0.20736 0.21600 0.22463 0.23659 0.23932 Eigenvalues --- 0.24116 0.24545 0.24613 0.24869 0.24954 Eigenvalues --- 0.24990 0.24996 0.25002 0.25215 0.25493 Eigenvalues --- 0.25591 0.25682 0.25846 0.25997 0.26267 Eigenvalues --- 0.26440 0.26538 0.26619 0.26784 0.26829 Eigenvalues --- 0.27181 0.27570 0.27900 0.28055 0.29212 Eigenvalues --- 0.29637 0.30167 0.30887 0.30940 0.31207 Eigenvalues --- 0.31340 0.31446 0.31457 0.31477 0.31496 Eigenvalues --- 0.31530 0.31581 0.31621 0.31685 0.31731 Eigenvalues --- 0.31841 0.31896 0.31914 0.32027 0.32105 Eigenvalues --- 0.32431 0.33960 0.34084 0.34146 0.34228 Eigenvalues --- 0.34238 0.34240 0.34242 0.34246 0.34375 Eigenvalues --- 0.34430 0.34455 0.34460 0.35608 0.37375 Eigenvalues --- 0.38228 0.38523 0.38855 0.39168 0.39957 Eigenvalues --- 0.40168 0.40994 0.41766 0.41831 0.42094 Eigenvalues --- 0.42346 0.43195 0.43279 0.43363 0.43474 Eigenvalues --- 0.43545 0.43851 0.44011 0.44177 0.44717 Eigenvalues --- 0.44817 0.44928 0.45602 0.45790 0.46206 Eigenvalues --- 0.47002 0.48357 0.52581 0.53003 0.53977 Eigenvalues --- 0.55148 0.55571 0.56950 0.57371 0.57735 Eigenvalues --- 0.58015 0.58073 0.58116 0.58177 0.58207 Eigenvalues --- 0.60938 0.71443 0.92066 0.96952 0.97987 Eigenvalues --- 0.98679 1.15139 2.09924 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-2.02749684D-04. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 2.46D-04 SmlDif= 1.00D-05 RMS Error= 0.1216662140D-02 NUsed= 3 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.83307 0.05626 0.11067 Iteration 1 RMS(Cart)= 0.07002001 RMS(Int)= 0.00070254 Iteration 2 RMS(Cart)= 0.00179396 RMS(Int)= 0.00010197 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00010196 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010196 ITry= 1 IFail=0 DXMaxC= 3.54D-01 DCOld= 1.00D+10 DXMaxT= 2.31D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53584 0.00074 0.00007 -0.00012 -0.00005 2.53579 R2 2.57931 0.00011 -0.00002 -0.00017 -0.00019 2.57912 R3 2.83698 0.00033 -0.00005 -0.00032 -0.00037 2.83661 R4 2.88804 0.00070 0.00038 0.00002 0.00039 2.88842 R5 2.06275 0.00050 -0.00004 0.00199 0.00195 2.06470 R6 2.73798 0.00018 -0.00019 -0.00039 -0.00059 2.73739 R7 2.62640 -0.00053 0.00044 -0.00387 -0.00343 2.62297 R8 2.88957 -0.00003 -0.00014 0.00249 0.00236 2.89193 R9 2.07465 0.00004 0.00011 0.00001 0.00012 2.07477 R10 2.66987 -0.00003 -0.00020 0.00076 0.00056 2.67043 R11 2.84858 -0.00025 0.00016 -0.00013 0.00003 2.84860 R12 2.07563 0.00018 0.00008 0.00011 0.00019 2.07582 R13 2.70510 -0.00067 -0.00011 -0.00057 -0.00068 2.70442 R14 2.04936 -0.00034 -0.00009 0.00054 0.00045 2.04981 R15 2.70856 -0.00019 0.00002 -0.00162 -0.00160 2.70696 R16 1.83634 -0.00037 -0.00014 0.00011 -0.00003 1.83630 R17 1.83370 -0.00018 -0.00011 0.00019 0.00008 1.83378 R18 2.51998 0.00026 0.00000 0.00154 0.00154 2.52152 R19 2.30748 -0.00006 0.00004 -0.00104 -0.00100 2.30649 R20 2.72673 0.00054 -0.00054 0.00329 0.00275 2.72948 R21 2.06504 -0.00005 0.00003 0.00000 0.00004 2.06508 R22 2.06157 -0.00011 -0.00007 0.00036 0.00028 2.06185 R23 2.06205 -0.00006 0.00018 -0.00082 -0.00064 2.06140 R24 2.91855 0.00030 -0.00067 0.00417 0.00343 2.92198 R25 2.07837 -0.00011 0.00007 -0.00046 -0.00039 2.07798 R26 2.68095 -0.00030 -0.00026 0.00145 0.00087 2.68181 R27 2.89803 0.00047 0.00014 0.00061 0.00078 2.89880 R28 2.94640 -0.00198 -0.00105 -0.00083 -0.00188 2.94451 R29 2.06930 -0.00024 0.00040 -0.00297 -0.00257 2.06673 R30 2.70751 -0.00025 -0.00038 0.00416 0.00363 2.71114 R31 2.64016 -0.00220 -0.00004 -0.00383 -0.00381 2.63635 R32 2.92259 0.00089 0.00103 -0.00596 -0.00482 2.91777 R33 2.07782 0.00008 0.00010 -0.00031 -0.00022 2.07760 R34 2.66899 0.00129 0.00030 0.00042 0.00072 2.66971 R35 2.89642 0.00044 0.00082 -0.00316 -0.00221 2.89421 R36 2.08169 -0.00012 -0.00007 0.00070 0.00063 2.08233 R37 2.67108 0.00022 0.00031 -0.00168 -0.00137 2.66971 R38 2.06339 0.00003 0.00007 -0.00027 -0.00021 2.06318 R39 5.76580 0.00056 -0.00481 0.04366 0.03870 5.80449 R40 2.72683 -0.00042 0.00036 -0.00521 -0.00484 2.72200 R41 6.07338 0.00040 -0.00477 0.03358 0.02876 6.10214 R42 1.85523 -0.00043 -0.00018 0.00032 0.00014 1.85537 R43 1.83584 -0.00021 -0.00015 0.00055 0.00040 1.83625 R44 2.51142 0.00063 0.00007 0.00055 0.00063 2.51205 R45 2.30174 0.00010 0.00009 0.00042 0.00068 2.30242 R46 2.73442 -0.00012 -0.00004 -0.00023 -0.00028 2.73415 R47 5.25020 0.00010 0.00036 0.01593 0.01648 5.26668 R48 2.90605 0.00001 0.00001 0.00054 0.00061 2.90665 R49 2.07918 -0.00001 0.00020 -0.00098 -0.00078 2.07840 R50 2.68830 0.00066 -0.00009 0.00192 0.00184 2.69014 R51 2.88459 -0.00035 0.00013 -0.00089 -0.00077 2.88382 R52 2.90442 0.00035 0.00036 -0.00044 -0.00009 2.90433 R53 2.06686 0.00021 0.00015 0.00013 0.00028 2.06714 R54 2.73361 0.00002 -0.00008 0.00106 0.00098 2.73459 R55 2.63732 -0.00082 -0.00037 0.00136 0.00098 2.63831 R56 2.93873 0.00038 0.00036 -0.00066 -0.00029 2.93843 R57 2.07877 -0.00011 0.00012 -0.00089 -0.00077 2.07800 R58 2.68144 0.00024 -0.00011 0.00094 0.00084 2.68228 R59 2.90709 -0.00106 -0.00026 -0.00066 -0.00090 2.90619 R60 2.07396 0.00019 0.00015 -0.00027 -0.00012 2.07384 R61 2.69626 -0.00017 0.00007 -0.00054 -0.00047 2.69578 R62 2.05709 0.00024 0.00013 0.00038 0.00051 2.05760 R63 2.72542 -0.00041 -0.00023 -0.00024 -0.00046 2.72496 R64 1.83997 -0.00030 -0.00009 -0.00004 -0.00014 1.83984 R65 1.83440 -0.00024 -0.00008 -0.00006 -0.00014 1.83426 R66 2.54889 0.00016 -0.00009 0.00173 0.00170 2.55059 R67 2.28394 -0.00036 0.00008 -0.00057 -0.00049 2.28345 R68 2.74084 -0.00037 0.00005 -0.00095 -0.00074 2.74010 R69 5.58138 -0.00053 0.00997 -0.08135 -0.07132 5.51007 R70 2.06071 -0.00003 0.00003 -0.00023 -0.00020 2.06051 R71 2.06402 0.00003 -0.00009 0.00064 0.00063 2.06465 R72 2.05950 0.00006 -0.00001 0.00029 0.00028 2.05978 R73 6.66972 0.00046 -0.00546 0.03943 0.03382 6.70354 R74 2.89048 0.00057 0.00008 0.00047 0.00056 2.89103 R75 2.08106 0.00011 0.00009 -0.00014 -0.00005 2.08101 R76 2.68818 0.00003 0.00047 -0.00277 -0.00229 2.68589 R77 2.89071 0.00048 0.00011 0.00063 0.00074 2.89145 R78 2.90998 0.00021 0.00034 -0.00024 0.00010 2.91008 R79 2.06833 0.00008 0.00010 -0.00017 -0.00006 2.06827 R80 2.67419 0.00001 0.00002 0.00104 0.00106 2.67524 R81 2.67279 0.00029 0.00011 -0.00074 -0.00064 2.67215 R82 2.91169 0.00009 0.00006 -0.00073 -0.00067 2.91102 R83 2.06949 0.00024 0.00021 -0.00044 -0.00023 2.06926 R84 2.66552 -0.00034 -0.00014 0.00029 0.00015 2.66567 R85 2.91198 -0.00024 -0.00010 -0.00156 -0.00167 2.91032 R86 2.06931 0.00008 0.00014 -0.00060 -0.00046 2.06885 R87 2.69072 0.00017 -0.00009 0.00117 0.00108 2.69180 R88 2.07003 0.00016 0.00022 -0.00066 -0.00044 2.06958 R89 1.83477 -0.00010 -0.00007 0.00003 -0.00004 1.83473 R90 1.83915 -0.00026 -0.00013 0.00019 0.00007 1.83922 R91 1.84692 -0.00026 -0.00021 0.00046 0.00025 1.84717 R92 2.51819 0.00006 0.00034 -0.00212 -0.00178 2.51642 R93 2.29602 -0.00004 -0.00012 0.00099 0.00086 2.29688 R94 2.72678 0.00011 -0.00011 0.00055 0.00044 2.72722 R95 2.06477 -0.00001 0.00000 0.00002 0.00002 2.06479 R96 2.05833 0.00000 0.00003 -0.00016 -0.00013 2.05820 R97 2.06466 -0.00002 0.00002 -0.00018 -0.00016 2.06450 R98 2.06378 0.00002 0.00000 0.00009 0.00008 2.06386 R99 2.05748 0.00001 0.00001 -0.00003 -0.00001 2.05746 R100 2.06359 0.00002 0.00001 0.00002 0.00003 2.06362 A1 2.17279 0.00026 0.00018 0.00034 0.00051 2.17330 A2 2.18960 -0.00168 -0.00004 -0.00463 -0.00467 2.18493 A3 1.91757 0.00143 -0.00007 0.00461 0.00454 1.92212 A4 1.90068 0.00021 0.00048 0.00126 0.00174 1.90242 A5 1.94192 0.00039 0.00100 -0.00310 -0.00212 1.93980 A6 1.88592 -0.00068 0.00104 -0.00433 -0.00329 1.88263 A7 1.89216 -0.00007 -0.00085 0.00532 0.00448 1.89664 A8 1.97725 0.00019 0.00002 0.00026 0.00029 1.97754 A9 1.86652 -0.00004 -0.00169 0.00041 -0.00128 1.86524 A10 1.90450 0.00014 0.00061 -0.00205 -0.00144 1.90306 A11 1.87286 0.00007 -0.00048 0.00275 0.00227 1.87512 A12 1.94328 -0.00005 -0.00032 0.00161 0.00128 1.94457 A13 1.89606 -0.00004 0.00041 -0.00127 -0.00085 1.89521 A14 1.88200 -0.00001 -0.00025 0.00123 0.00099 1.88298 A15 1.96417 -0.00011 0.00007 -0.00241 -0.00233 1.96184 A16 1.91957 -0.00035 0.00011 0.00030 0.00041 1.91998 A17 1.88046 0.00022 0.00020 0.00000 0.00020 1.88065 A18 1.84701 0.00007 -0.00016 -0.00015 -0.00030 1.84671 A19 1.91389 0.00021 0.00024 -0.00033 -0.00008 1.91380 A20 1.96145 -0.00001 -0.00041 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1.18348 D267 -3.06372 -0.00003 -0.00170 0.00319 0.00149 -3.06222 D268 1.16614 0.00002 -0.00077 -0.00306 -0.00382 1.16232 D269 -3.04858 0.00003 -0.00158 0.00152 -0.00006 -3.04864 D270 -1.01251 0.00004 -0.00147 0.00282 0.00135 -1.01115 D271 -3.05602 -0.00009 -0.00107 -0.00176 -0.00283 -3.05884 D272 -0.98755 -0.00008 -0.00188 0.00282 0.00094 -0.98661 D273 1.04852 -0.00007 -0.00176 0.00412 0.00235 1.05088 D274 -0.81827 -0.00007 0.00121 -0.01103 -0.00982 -0.82809 D275 1.34670 -0.00004 0.00113 -0.01217 -0.01103 1.33567 D276 -2.85670 -0.00012 0.00102 -0.01092 -0.00989 -2.86660 D277 -1.16111 0.00016 0.00335 0.00340 0.00674 -1.15437 D278 0.91295 0.00011 0.00262 0.00118 0.00381 0.91676 D279 3.01606 0.00019 0.00295 0.00416 0.00711 3.02316 D280 3.04609 0.00009 0.00404 0.00034 0.00437 3.05046 D281 -1.16303 0.00005 0.00332 -0.00189 0.00143 -1.16159 D282 0.94007 0.00012 0.00364 0.00110 0.00473 0.94481 D283 1.02556 0.00034 0.00395 0.00115 0.00510 1.03066 D284 3.09963 0.00030 0.00323 -0.00107 0.00216 3.10179 D285 -1.08045 0.00037 0.00355 0.00191 0.00546 -1.07499 D286 1.02561 0.00019 -0.00096 0.01990 0.01894 1.04455 D287 -1.14289 0.00017 -0.00113 0.02353 0.02240 -1.12049 D288 3.09408 0.00033 -0.00098 0.02191 0.02093 3.11501 D289 3.10551 -0.00045 -0.00010 -0.02172 -0.02182 3.08369 D290 -0.00517 0.00057 0.00089 0.01909 0.01999 0.01482 D291 1.05839 0.00007 -0.00072 0.00701 0.00629 1.06468 D292 -3.13895 0.00002 -0.00076 0.00690 0.00613 -3.13282 D293 -1.04994 0.00000 -0.00085 0.00719 0.00634 -1.04360 Item Value Threshold Converged? Maximum Force 0.002203 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.353806 0.001800 NO RMS Displacement 0.070636 0.001200 NO Predicted change in Energy=-4.301219D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 12:15:21 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 -3.614433 -0.473357 1.906350 2 6 0 -4.358035 -0.844637 -0.346217 3 6 0 -5.733916 -1.149131 0.245822 4 6 0 -5.556530 -1.973979 1.522581 5 6 0 -4.507613 -1.343253 2.402500 6 1 0 -6.281469 -1.754343 -0.488569 7 1 0 -6.520582 -1.988001 2.048940 8 1 0 -4.473244 -1.603546 3.454957 9 1 0 -3.858032 -1.785868 -0.586708 10 8 0 -3.536012 -0.109723 0.593212 11 8 0 -4.541620 -0.022805 -1.449607 12 8 0 -6.422588 0.036636 0.587333 13 1 0 -6.466099 0.577892 -0.218525 14 8 0 -5.188360 -3.287562 1.090094 15 1 0 -5.076718 -3.852191 1.871371 16 6 0 -2.494994 0.155196 2.684164 17 8 0 -2.650126 0.453513 3.975434 18 8 0 -1.416352 0.363323 2.152249 19 6 0 -3.924412 0.702378 4.608273 20 1 0 -4.213115 -0.167701 5.203089 21 1 0 -3.762464 1.555085 5.269432 22 1 0 -4.701169 0.930183 3.877042 23 6 0 -2.532829 1.017709 -2.530868 24 6 0 -1.157127 -0.800296 -1.513934 25 6 0 -1.904591 -1.895625 -2.332129 26 6 0 -3.127557 -1.340978 -3.094172 27 6 0 -3.690771 -0.004546 -2.601852 28 1 0 -2.317359 1.312894 -3.567979 29 1 0 -2.259340 -2.623678 -1.588615 30 1 0 -2.741693 -1.113371 -4.100914 31 1 0 -4.369182 0.356217 -3.377486 32 1 0 -1.521919 -0.846521 -0.483934 33 8 0 -1.311124 0.546522 -1.983675 34 8 0 0.217895 -1.002242 -1.392181 35 8 0 -1.125031 -2.559580 -3.305430 36 1 0 -0.371810 -3.008597 -2.863832 37 8 0 -4.188793 -2.271619 -3.153762 38 1 0 -3.855831 -3.059813 -3.614295 39 6 0 -2.920885 2.308139 -1.797861 40 8 0 -4.037858 2.817323 -2.307946 41 8 0 -2.261589 2.831587 -0.917064 42 6 0 1.912311 0.393807 -2.447105 43 6 0 2.819620 -0.643788 -0.429030 44 6 0 3.193238 -1.765894 -1.410544 45 6 0 2.078185 -2.056369 -2.454650 46 6 0 1.075896 -0.893388 -2.544045 47 1 0 2.775045 0.281558 -3.119968 48 1 0 3.366292 -2.666498 -0.803787 49 1 0 2.586400 -2.136256 -3.424021 50 1 0 0.506903 -0.927808 -3.471741 51 1 0 2.024643 -0.982825 0.241524 52 8 0 2.360633 0.550494 -1.105098 53 8 0 3.960475 -0.298367 0.297825 54 8 0 4.351424 -1.402486 -2.146231 55 1 0 5.002981 -1.070001 -1.503720 56 8 0 1.338284 -3.242930 -2.172412 57 1 0 1.899048 -4.011052 -2.366555 58 6 0 1.190374 1.645215 -2.938645 59 8 0 1.290077 2.678402 -2.075910 60 8 0 0.662495 1.699914 -4.024213 61 6 0 0.772509 3.950937 -2.539881 62 1 0 0.996517 4.084411 -3.598617 63 1 0 -0.307173 3.985692 -2.376245 64 1 0 1.273856 4.706199 -1.934652 65 6 0 4.999685 -0.499753 2.449023 66 6 0 6.179701 1.550574 2.237716 67 6 0 5.021398 2.236104 1.489501 68 6 0 3.684509 1.566803 1.860629 69 6 0 3.786644 0.039758 1.688789 70 1 0 4.829416 -0.330166 3.523706 71 1 0 5.192801 2.099668 0.416634 72 1 0 3.460224 1.780802 2.910612 73 1 0 2.880417 -0.446347 2.065437 74 1 0 7.141549 1.897811 1.847638 75 8 0 6.197362 0.148555 2.042336 76 8 0 6.021675 1.907704 3.596761 77 1 0 6.836386 1.681757 4.074080 78 8 0 5.028901 3.626623 1.726626 79 1 0 5.132150 3.741578 2.687555 80 8 0 2.590712 2.095370 1.116825 81 1 0 2.781804 1.936910 0.171395 82 6 0 5.129282 -2.011885 2.254490 83 8 0 6.384243 -2.436878 2.387503 84 8 0 4.164476 -2.729738 2.077936 85 6 0 6.574863 -3.864180 2.291300 86 1 0 6.256157 -4.223038 1.309716 87 1 0 7.643436 -4.021635 2.431354 88 1 0 6.000591 -4.376364 3.066804 89 6 0 -4.501079 4.066129 -1.742898 90 1 0 -3.753149 4.847306 -1.895059 91 1 0 -5.418436 4.300737 -2.280319 92 1 0 -4.694761 3.944380 -0.675109 93 19 0 -0.036456 1.714235 0.335021 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0756955 0.0338609 0.0326843 Leave Link 202 at Thu Oct 23 12:15:21 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 9236.0586987846 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 12:15:21 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= 1.04D-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= 821 823 826 831 832 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 12:15:24 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 12:15:24 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_input0817-190058/Gau-87268.chk" B after Tr= 0.004808 -0.004152 0.002233 Rot= 1.000000 -0.000019 0.000034 0.000021 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= -3495.86895132654 Leave Link 401 at Thu Oct 23 12:15:43 2014, MaxMem= 1048576000 cpu: 153.2 (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= -3496.08025647545 DIIS: error= 1.78D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.08025647545 IErMin= 1 ErrMin= 1.78D-03 ErrMax= 1.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.83D-03 BMatP= 9.83D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.78D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.901 Goal= None Shift= 0.000 GapD= 0.901 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.99D-04 MaxDP=1.72D-02 OVMax= 1.93D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.99D-04 CP: 1.00D+00 E= -3496.09833275148 Delta-E= -0.018076276034 Rises=F Damp=F DIIS: error= 2.69D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09833275148 IErMin= 2 ErrMin= 2.69D-04 ErrMax= 2.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-04 BMatP= 9.83D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.69D-03 Coeff-Com: -0.490D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.489D-01 0.105D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.20D-05 MaxDP=3.31D-03 DE=-1.81D-02 OVMax= 3.57D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.05D-05 CP: 1.00D+00 1.06D+00 E= -3496.09828885481 Delta-E= 0.000043896667 Rises=F Damp=F DIIS: error= 4.23D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09833275148 IErMin= 2 ErrMin= 2.69D-04 ErrMax= 4.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-04 BMatP= 2.42D-04 IDIUse=3 WtCom= 3.27D-01 WtEn= 6.73D-01 Coeff-Com: -0.479D-01 0.639D+00 0.409D+00 Coeff-En: 0.000D+00 0.544D+00 0.456D+00 Coeff: -0.157D-01 0.576D+00 0.440D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.75D-05 MaxDP=2.61D-03 DE= 4.39D-05 OVMax= 3.38D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.16D-05 CP: 1.00D+00 1.08D+00 3.91D-01 E= -3496.09860051976 Delta-E= -0.000311664948 Rises=F Damp=F DIIS: error= 2.04D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09860051976 IErMin= 4 ErrMin= 2.04D-04 ErrMax= 2.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-05 BMatP= 2.42D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03 Coeff-Com: -0.172D-01 0.189D+00 0.264D+00 0.564D+00 Coeff-En: 0.000D+00 0.000D+00 0.707D-01 0.929D+00 Coeff: -0.171D-01 0.189D+00 0.263D+00 0.565D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.32D-06 MaxDP=1.08D-03 DE=-3.12D-04 OVMax= 1.56D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.67D-06 CP: 1.00D+00 1.08D+00 4.91D-01 6.63D-01 E= -3496.09862871398 Delta-E= -0.000028194221 Rises=F Damp=F DIIS: error= 7.90D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09862871398 IErMin= 5 ErrMin= 7.90D-05 ErrMax= 7.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-06 BMatP= 4.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.618D-02 0.567D-01 0.134D+00 0.388D+00 0.427D+00 Coeff: -0.618D-02 0.567D-01 0.134D+00 0.388D+00 0.427D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.56D-06 MaxDP=3.52D-04 DE=-2.82D-05 OVMax= 5.06D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.39D-06 CP: 1.00D+00 1.08D+00 5.01D-01 7.33D-01 5.82D-01 E= -3496.09863344899 Delta-E= -0.000004735006 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09863344899 IErMin= 6 ErrMin= 1.17D-05 ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-07 BMatP= 6.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.517D-03-0.858D-03 0.266D-01 0.105D+00 0.190D+00 0.680D+00 Coeff: -0.517D-03-0.858D-03 0.266D-01 0.105D+00 0.190D+00 0.680D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.55D-07 MaxDP=5.00D-05 DE=-4.74D-06 OVMax= 7.94D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.55D-07 CP: 1.00D+00 1.08D+00 5.04D-01 7.49D-01 6.18D-01 CP: 7.31D-01 E= -3496.09863357382 Delta-E= -0.000000124830 Rises=F Damp=F DIIS: error= 3.97D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09863357382 IErMin= 7 ErrMin= 3.97D-06 ErrMax= 3.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-08 BMatP= 1.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.334D-03-0.672D-02 0.155D-02 0.209D-01 0.658D-01 0.387D+00 Coeff-Com: 0.531D+00 Coeff: 0.334D-03-0.672D-02 0.155D-02 0.209D-01 0.658D-01 0.387D+00 Coeff: 0.531D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.58D-07 MaxDP=2.99D-05 DE=-1.25D-07 OVMax= 7.14D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.63D-07 CP: 1.00D+00 1.08D+00 5.04D-01 7.50D-01 6.26D-01 CP: 7.93D-01 6.15D-01 E= -3496.09863360246 Delta-E= -0.000000028642 Rises=F Damp=F DIIS: error= 1.60D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09863360246 IErMin= 8 ErrMin= 1.60D-06 ErrMax= 1.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-09 BMatP= 3.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-03-0.392D-02-0.184D-02 0.149D-02 0.187D-01 0.154D+00 Coeff-Com: 0.311D+00 0.521D+00 Coeff: 0.251D-03-0.392D-02-0.184D-02 0.149D-02 0.187D-01 0.154D+00 Coeff: 0.311D+00 0.521D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.67D-08 MaxDP=1.38D-05 DE=-2.86D-08 OVMax= 3.71D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.84D-08 CP: 1.00D+00 1.08D+00 5.04D-01 7.50D-01 6.29D-01 CP: 8.05D-01 6.78D-01 6.41D-01 E= -3496.09863360547 Delta-E= -0.000000003012 Rises=F Damp=F DIIS: error= 5.96D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09863360547 IErMin= 9 ErrMin= 5.96D-07 ErrMax= 5.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-10 BMatP= 4.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.849D-04-0.107D-02-0.127D-02-0.261D-02-0.363D-03 0.225D-01 Coeff-Com: 0.921D-01 0.317D+00 0.574D+00 Coeff: 0.849D-04-0.107D-02-0.127D-02-0.261D-02-0.363D-03 0.225D-01 Coeff: 0.921D-01 0.317D+00 0.574D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.66D-08 MaxDP=5.13D-06 DE=-3.01D-09 OVMax= 1.36D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.27D-08 CP: 1.00D+00 1.08D+00 5.04D-01 7.51D-01 6.29D-01 CP: 8.08D-01 6.82D-01 7.47D-01 6.80D-01 E= -3496.09863360629 Delta-E= -0.000000000813 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.09863360629 IErMin=10 ErrMin= 1.24D-07 ErrMax= 1.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-11 BMatP= 7.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-04-0.929D-04-0.421D-03-0.146D-02-0.226D-02-0.610D-02 Coeff-Com: 0.126D-01 0.104D+00 0.300D+00 0.594D+00 Coeff: 0.147D-04-0.929D-04-0.421D-03-0.146D-02-0.226D-02-0.610D-02 Coeff: 0.126D-01 0.104D+00 0.300D+00 0.594D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=9.82D-07 DE=-8.13D-10 OVMax= 2.70D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.87D-09 CP: 1.00D+00 1.08D+00 5.04D-01 7.51D-01 6.29D-01 CP: 8.07D-01 6.89D-01 7.54D-01 7.50D-01 7.20D-01 E= -3496.09863360644 Delta-E= -0.000000000153 Rises=F Damp=F DIIS: error= 7.53D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.09863360644 IErMin=11 ErrMin= 7.53D-08 ErrMax= 7.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-11 BMatP= 6.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-05 0.795D-04-0.996D-04-0.565D-03-0.134D-02-0.657D-02 Coeff-Com: -0.388D-02 0.233D-01 0.112D+00 0.365D+00 0.511D+00 Coeff: -0.150D-05 0.795D-04-0.996D-04-0.565D-03-0.134D-02-0.657D-02 Coeff: -0.388D-02 0.233D-01 0.112D+00 0.365D+00 0.511D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.34D-09 MaxDP=5.84D-07 DE=-1.53D-10 OVMax= 6.13D-07 SCF Done: E(RB3LYP) = -3496.09863361 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0075 KE= 3.470077801690D+03 PE=-2.664448678342D+04 EE= 1.044225164934D+04 Leave Link 502 at Thu Oct 23 12:21:01 2014, MaxMem= 1048576000 cpu: 2528.6 (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 12:21:02 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 12:21:02 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 12:22:30 2014, MaxMem= 1048576000 cpu: 707.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-4.83955371D-01-2.30844783D-02 1.17953942D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000918567 0.000887559 -0.001880010 2 6 -0.000231800 -0.000367694 -0.000829825 3 6 -0.000453316 -0.000614827 0.000226262 4 6 -0.000345107 -0.000409508 0.000093356 5 6 -0.000349180 -0.000379402 0.000471165 6 1 0.000045218 0.000086973 -0.000064315 7 1 -0.000053922 -0.000016449 0.000153727 8 1 -0.000086853 -0.000214578 -0.000691829 9 1 0.000637624 0.000082981 -0.000009930 10 8 0.000537087 -0.000292058 0.000042012 11 8 -0.000613681 0.000989941 0.000072419 12 8 0.000132446 0.000028713 0.000046127 13 1 0.000188722 -0.000434054 0.000184835 14 8 -0.000004933 0.000264348 0.000006882 15 1 -0.000121195 0.000259239 -0.000108194 16 6 -0.001050348 -0.000756889 -0.000731956 17 8 0.000533126 0.000959823 0.000192302 18 8 0.001486558 0.000523625 -0.000152473 19 6 -0.000446154 -0.000155616 0.000606261 20 1 0.000197663 0.000243492 0.000174988 21 1 0.000268859 -0.000106551 -0.000047888 22 1 0.000167507 0.000167539 -0.000181528 23 6 -0.000381532 0.000073229 0.000599399 24 6 -0.001617618 -0.000065624 -0.001564532 25 6 -0.000515154 0.000824906 0.000819638 26 6 -0.000032238 -0.000678655 -0.000111341 27 6 0.000217509 0.000019115 0.000617501 28 1 -0.000088140 -0.000347982 -0.000128178 29 1 0.000068631 -0.000134541 0.000098471 30 1 -0.000017227 -0.000531536 -0.000315459 31 1 -0.000105172 0.000172251 0.000165470 32 1 -0.000299371 0.000018819 0.000487664 33 8 0.001156429 -0.000867606 -0.000411356 34 8 -0.000435704 0.000647295 0.001158144 35 8 -0.000221423 0.000671960 -0.000484125 36 1 -0.000505602 -0.000470802 -0.000070310 37 8 -0.000074766 0.000001931 -0.000552093 38 1 -0.000162252 0.000089512 0.000189212 39 6 0.000449986 0.000403813 0.000785972 40 8 -0.000245423 0.000682369 -0.000114818 41 8 -0.000341129 -0.001146375 -0.000526819 42 6 -0.000879754 -0.000349613 0.000089537 43 6 0.000155993 -0.000061532 0.000214628 44 6 0.000153382 0.000100978 -0.000048062 45 6 -0.000249769 0.000294153 -0.000420269 46 6 0.000853734 0.000112526 -0.000786400 47 1 0.000152459 0.000175999 0.000016575 48 1 0.000071166 -0.000109388 0.000122274 49 1 0.000039829 -0.000290248 -0.000116821 50 1 -0.000015584 0.000253911 0.000053394 51 1 -0.000003055 -0.000116000 0.000077961 52 8 0.001256666 0.000417347 0.001050579 53 8 -0.000235757 -0.000658824 -0.000172346 54 8 -0.000047666 -0.000191541 -0.000030605 55 1 -0.000258012 -0.000053337 -0.000074941 56 8 0.001243674 -0.000406541 0.000615290 57 1 -0.000211307 0.000047702 -0.000060154 58 6 0.000551365 -0.000056608 -0.000190151 59 8 -0.000694097 0.000101077 0.000014427 60 8 0.000014458 -0.000110603 0.000251503 61 6 0.000160247 0.000178905 -0.000090071 62 1 -0.000015156 -0.000022802 0.000021246 63 1 -0.000043061 -0.000069958 -0.000300004 64 1 0.000035387 -0.000014925 0.000036297 65 6 -0.000175582 -0.000292934 -0.000782966 66 6 0.000056984 0.000293949 -0.000399840 67 6 0.000070348 0.000515995 0.000242539 68 6 -0.000318046 -0.000206243 0.000012890 69 6 0.000170012 0.000888675 -0.000071663 70 1 0.000056284 -0.000152976 0.000084067 71 1 -0.000099397 0.000237680 -0.000227176 72 1 -0.000019757 -0.000112957 0.000216700 73 1 -0.000190256 -0.000197606 -0.000090513 74 1 0.000097559 -0.000142699 -0.000067391 75 8 0.000344173 0.000654454 -0.000011856 76 8 0.000289796 -0.000581598 0.000589893 77 1 -0.000131700 0.000071408 0.000040491 78 8 -0.000059850 -0.000294141 -0.000129876 79 1 0.000013547 -0.000197283 -0.000292119 80 8 0.000298225 -0.000048968 -0.000309735 81 1 0.000399723 0.000416075 -0.000100873 82 6 -0.001437228 -0.000015596 0.003152358 83 8 0.000615850 -0.000220709 -0.000811912 84 8 0.000641219 0.000337886 -0.001400223 85 6 -0.000025617 -0.000088200 -0.000003876 86 1 0.000064245 -0.000045630 0.000009215 87 1 0.000029884 -0.000006919 -0.000022855 88 1 -0.000009493 0.000014975 0.000004760 89 6 0.000113256 -0.000178317 -0.000048664 90 1 0.000005287 0.000052197 0.000009473 91 1 -0.000018863 0.000038916 -0.000037599 92 1 -0.000017063 -0.000006704 0.000007310 93 19 -0.001005378 -0.000012095 0.001950731 ------------------------------------------------------------------- Cartesian Forces: Max 0.003152358 RMS 0.000502440 Leave Link 716 at Thu Oct 23 12:22:30 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013827523 RMS 0.000954884 Search for a local minimum. Step number 20 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .95488D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 DE= -2.01D-05 DEPred=-4.30D-04 R= 4.68D-02 Trust test= 4.68D-02 RLast= 4.68D-01 DXMaxT set to 1.16D+00 ITU= -1 1 0 1 1 1 1 1 1 1 0 0 -1 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00141 0.00324 0.00339 0.00494 0.00506 Eigenvalues --- 0.00564 0.00565 0.00698 0.00839 0.00891 Eigenvalues --- 0.00928 0.00956 0.01061 0.01166 0.01222 Eigenvalues --- 0.01236 0.01280 0.01319 0.01410 0.01462 Eigenvalues --- 0.01503 0.01504 0.01506 0.01509 0.01524 Eigenvalues --- 0.01527 0.01561 0.01580 0.01611 0.01654 Eigenvalues --- 0.01703 0.01711 0.01723 0.01814 0.01841 Eigenvalues --- 0.01895 0.01980 0.02103 0.02217 0.02241 Eigenvalues --- 0.02339 0.02343 0.02501 0.02518 0.02646 Eigenvalues --- 0.02770 0.02941 0.03004 0.03218 0.03332 Eigenvalues --- 0.03479 0.03523 0.03788 0.04027 0.04163 Eigenvalues --- 0.04317 0.04334 0.04474 0.04500 0.04558 Eigenvalues --- 0.04591 0.04623 0.04843 0.04878 0.04933 Eigenvalues --- 0.04953 0.05102 0.05133 0.05162 0.05190 Eigenvalues --- 0.05261 0.05301 0.05504 0.05537 0.05702 Eigenvalues --- 0.05776 0.05813 0.06041 0.06096 0.06113 Eigenvalues --- 0.06310 0.06346 0.06385 0.06503 0.06558 Eigenvalues --- 0.06664 0.06706 0.06967 0.07018 0.07043 Eigenvalues --- 0.07107 0.07183 0.07292 0.07414 0.07418 Eigenvalues --- 0.07644 0.07832 0.07965 0.08008 0.08107 Eigenvalues --- 0.08152 0.08295 0.08681 0.09161 0.09668 Eigenvalues --- 0.09718 0.10220 0.10263 0.10338 0.10365 Eigenvalues --- 0.10517 0.10760 0.10784 0.10806 0.10810 Eigenvalues --- 0.10910 0.11038 0.11248 0.11782 0.12484 Eigenvalues --- 0.12832 0.13185 0.13890 0.14270 0.14872 Eigenvalues --- 0.15361 0.15727 0.15887 0.15929 0.15965 Eigenvalues --- 0.15985 0.15989 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16005 0.16019 0.16150 0.16194 Eigenvalues --- 0.16254 0.16691 0.16976 0.17168 0.17377 Eigenvalues --- 0.17996 0.18577 0.18629 0.18931 0.19369 Eigenvalues --- 0.19623 0.19660 0.19994 0.20028 0.20448 Eigenvalues --- 0.20821 0.22010 0.22777 0.23655 0.23737 Eigenvalues --- 0.24049 0.24511 0.24602 0.24870 0.24950 Eigenvalues --- 0.24981 0.24996 0.24997 0.25034 0.25490 Eigenvalues --- 0.25596 0.25662 0.25882 0.25995 0.26233 Eigenvalues --- 0.26501 0.26565 0.26625 0.26786 0.26977 Eigenvalues --- 0.27170 0.27523 0.27853 0.28031 0.29281 Eigenvalues --- 0.29425 0.30351 0.30881 0.30946 0.31200 Eigenvalues --- 0.31339 0.31446 0.31461 0.31479 0.31497 Eigenvalues --- 0.31530 0.31582 0.31614 0.31683 0.31733 Eigenvalues --- 0.31839 0.31895 0.31913 0.32013 0.32105 Eigenvalues --- 0.32337 0.33962 0.34078 0.34146 0.34228 Eigenvalues --- 0.34238 0.34240 0.34242 0.34246 0.34375 Eigenvalues --- 0.34429 0.34456 0.34460 0.35549 0.37450 Eigenvalues --- 0.38182 0.38595 0.38945 0.39660 0.39962 Eigenvalues --- 0.40418 0.41025 0.41777 0.41830 0.42328 Eigenvalues --- 0.42683 0.43199 0.43340 0.43377 0.43488 Eigenvalues --- 0.43566 0.43927 0.44096 0.44481 0.44706 Eigenvalues --- 0.44912 0.45392 0.45696 0.45780 0.46711 Eigenvalues --- 0.47473 0.48482 0.52509 0.53097 0.53958 Eigenvalues --- 0.55320 0.55645 0.56869 0.57370 0.57740 Eigenvalues --- 0.58013 0.58073 0.58123 0.58171 0.58207 Eigenvalues --- 0.64885 0.71434 0.92455 0.96974 0.97991 Eigenvalues --- 0.98657 1.15658 2.34405 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-5.53997107D-04. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= 2.46D-04 SmlDif= 1.00D-05 RMS Error= 0.1320263341D-02 NUsed= 4 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.48302 0.31741 0.09798 0.10158 Iteration 1 RMS(Cart)= 0.06445252 RMS(Int)= 0.00084620 Iteration 2 RMS(Cart)= 0.00229846 RMS(Int)= 0.00009676 Iteration 3 RMS(Cart)= 0.00000281 RMS(Int)= 0.00009676 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009676 ITry= 1 IFail=0 DXMaxC= 5.48D-01 DCOld= 1.00D+10 DXMaxT= 1.16D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53579 0.00172 0.00008 0.00118 0.00126 2.53706 R2 2.57912 -0.00279 0.00008 -0.00202 -0.00195 2.57717 R3 2.83661 0.00115 0.00015 0.00041 0.00056 2.83717 R4 2.88842 0.00002 0.00019 0.00218 0.00238 2.89080 R5 2.06470 0.00023 -0.00113 0.00135 0.00022 2.06491 R6 2.73739 -0.00121 0.00012 -0.00016 -0.00004 2.73735 R7 2.62297 -0.00154 0.00231 -0.00252 -0.00021 2.62276 R8 2.89193 0.00008 -0.00139 0.00221 0.00082 2.89275 R9 2.07477 -0.00003 0.00003 0.00017 0.00020 2.07497 R10 2.67043 -0.00045 -0.00048 -0.00002 -0.00050 2.66993 R11 2.84860 0.00147 0.00014 0.00116 0.00130 2.84990 R12 2.07582 0.00012 -0.00001 0.00059 0.00058 2.07640 R13 2.70442 -0.00048 0.00026 -0.00157 -0.00131 2.70311 R14 2.04981 -0.00062 -0.00027 -0.00065 -0.00092 2.04888 R15 2.70696 -0.00276 0.00091 -0.00113 -0.00022 2.70674 R16 1.83630 -0.00041 -0.00012 -0.00071 -0.00083 1.83547 R17 1.83378 -0.00025 -0.00015 -0.00034 -0.00049 1.83329 R18 2.52152 0.00088 -0.00093 0.00274 0.00181 2.52333 R19 2.30649 0.00147 0.00058 -0.00011 0.00047 2.30696 R20 2.72948 0.00010 -0.00198 0.00209 0.00011 2.72959 R21 2.06508 -0.00015 0.00000 -0.00019 -0.00019 2.06488 R22 2.06185 -0.00007 -0.00022 0.00008 -0.00014 2.06171 R23 2.06140 0.00004 0.00054 -0.00022 0.00032 2.06172 R24 2.92198 -0.00114 -0.00252 0.00215 -0.00033 2.92165 R25 2.07798 0.00001 0.00029 -0.00028 0.00001 2.07799 R26 2.68181 0.00063 -0.00076 0.00155 0.00106 2.68288 R27 2.89880 0.00023 -0.00025 0.00140 0.00114 2.89995 R28 2.94451 0.00090 0.00007 -0.00104 -0.00095 2.94356 R29 2.06673 0.00075 0.00181 -0.00136 0.00043 2.06717 R30 2.71114 -0.00022 -0.00239 0.00249 0.00023 2.71137 R31 2.63635 0.00206 0.00196 -0.00078 0.00115 2.63750 R32 2.91777 -0.00008 0.00358 -0.00230 0.00119 2.91896 R33 2.07760 0.00014 0.00022 0.00024 0.00047 2.07807 R34 2.66971 -0.00011 -0.00011 0.00099 0.00088 2.67059 R35 2.89421 -0.00022 0.00211 0.00008 0.00207 2.89628 R36 2.08233 0.00017 -0.00038 0.00060 0.00023 2.08255 R37 2.66971 0.00014 0.00099 -0.00037 0.00063 2.67034 R38 2.06318 0.00000 0.00020 0.00020 0.00040 2.06357 R39 5.80449 0.00011 -0.02528 0.04090 0.01574 5.82023 R40 2.72200 0.00100 0.00299 -0.00236 0.00064 2.72264 R41 6.10214 0.00046 -0.01958 0.02892 0.00943 6.11157 R42 1.85537 -0.00020 -0.00023 -0.00044 -0.00068 1.85469 R43 1.83625 -0.00021 -0.00035 -0.00006 -0.00042 1.83583 R44 2.51205 0.00044 -0.00025 0.00167 0.00142 2.51346 R45 2.30242 -0.00124 -0.00030 0.00019 -0.00026 2.30216 R46 2.73415 -0.00015 0.00010 -0.00087 -0.00077 2.73338 R47 5.26668 -0.00047 -0.00744 0.00010 -0.00751 5.25917 R48 2.90665 0.00051 -0.00039 0.00217 0.00170 2.90836 R49 2.07840 0.00009 0.00061 -0.00029 0.00032 2.07872 R50 2.69014 0.00118 -0.00101 0.00254 0.00153 2.69167 R51 2.88382 -0.00006 0.00063 -0.00131 -0.00070 2.88311 R52 2.90433 0.00010 0.00045 0.00037 0.00083 2.90516 R53 2.06714 0.00009 0.00000 0.00075 0.00075 2.06788 R54 2.73459 -0.00010 -0.00055 -0.00009 -0.00065 2.73394 R55 2.63831 0.00015 -0.00085 0.00083 -0.00002 2.63829 R56 2.93843 0.00015 0.00050 0.00091 0.00140 2.93984 R57 2.07800 0.00017 0.00054 -0.00027 0.00027 2.07828 R58 2.68228 -0.00026 -0.00055 0.00043 -0.00012 2.68216 R59 2.90619 0.00103 0.00006 0.00132 0.00138 2.90757 R60 2.07384 0.00014 0.00023 0.00046 0.00068 2.07452 R61 2.69578 -0.00013 0.00027 -0.00065 -0.00037 2.69541 R62 2.05760 -0.00005 -0.00013 0.00057 0.00044 2.05804 R63 2.72496 -0.00022 0.00004 -0.00042 -0.00037 2.72459 R64 1.83984 -0.00024 -0.00002 -0.00060 -0.00063 1.83921 R65 1.83426 -0.00015 -0.00001 -0.00043 -0.00044 1.83382 R66 2.55059 0.00015 -0.00102 0.00209 0.00097 2.55156 R67 2.28345 -0.00024 0.00033 -0.00044 -0.00011 2.28334 R68 2.74010 0.00000 0.00044 -0.00079 -0.00053 2.73957 R69 5.51007 0.00057 0.04799 -0.05124 -0.00333 5.50674 R70 2.06051 -0.00002 0.00014 -0.00018 -0.00004 2.06047 R71 2.06465 -0.00003 -0.00040 0.00045 -0.00006 2.06459 R72 2.05978 0.00002 -0.00016 0.00038 0.00022 2.05999 R73 6.70354 0.00018 -0.02325 0.03107 0.00799 6.71153 R74 2.89103 0.00024 -0.00021 0.00159 0.00138 2.89241 R75 2.08101 0.00005 0.00013 0.00024 0.00037 2.08139 R76 2.68589 0.00061 0.00168 -0.00110 0.00059 2.68648 R77 2.89145 -0.00015 -0.00027 0.00031 0.00003 2.89149 R78 2.91008 0.00031 0.00031 0.00090 0.00120 2.91129 R79 2.06827 0.00007 0.00014 0.00027 0.00041 2.06868 R80 2.67524 -0.00038 -0.00055 0.00022 -0.00033 2.67491 R81 2.67215 0.00046 0.00046 0.00026 0.00072 2.67288 R82 2.91102 0.00022 0.00042 0.00035 0.00076 2.91178 R83 2.06926 0.00018 0.00033 0.00045 0.00079 2.07005 R84 2.66567 -0.00055 -0.00024 -0.00069 -0.00093 2.66474 R85 2.91032 0.00030 0.00077 0.00031 0.00108 2.91140 R86 2.06885 0.00019 0.00039 0.00029 0.00068 2.06953 R87 2.69180 -0.00018 -0.00065 0.00054 -0.00011 2.69169 R88 2.06958 0.00021 0.00047 0.00023 0.00070 2.07028 R89 1.83473 -0.00011 -0.00005 -0.00030 -0.00035 1.83438 R90 1.83922 -0.00031 -0.00016 -0.00050 -0.00066 1.83856 R91 1.84717 0.00011 -0.00032 -0.00010 -0.00043 1.84674 R92 2.51642 0.00067 0.00128 -0.00008 0.00120 2.51762 R93 2.29688 -0.00051 -0.00058 0.00033 -0.00025 2.29663 R94 2.72722 0.00011 -0.00033 0.00004 -0.00030 2.72692 R95 2.06479 -0.00002 -0.00001 0.00003 0.00002 2.06481 R96 2.05820 0.00003 0.00010 0.00003 0.00013 2.05833 R97 2.06450 0.00000 0.00010 -0.00007 0.00003 2.06453 R98 2.06386 0.00003 -0.00005 0.00017 0.00013 2.06399 R99 2.05746 0.00005 0.00002 0.00012 0.00015 2.05761 R100 2.06362 0.00001 -0.00001 0.00010 0.00010 2.06372 A1 2.17330 -0.00079 -0.00006 0.00000 -0.00006 2.17325 A2 2.18493 0.00306 0.00234 -0.00409 -0.00176 2.18318 A3 1.92212 -0.00230 -0.00240 0.00455 0.00215 1.92427 A4 1.90242 0.00032 -0.00053 0.00389 0.00335 1.90577 A5 1.93980 0.00097 0.00214 0.00085 0.00302 1.94282 A6 1.88263 0.00454 0.00289 0.00188 0.00476 1.88739 A7 1.89664 -0.00074 -0.00347 -0.00007 -0.00355 1.89309 A8 1.97754 -0.00088 -0.00007 0.00069 0.00060 1.97814 A9 1.86524 -0.00421 -0.00086 -0.00740 -0.00826 1.85698 A10 1.90306 -0.00077 0.00136 0.00016 0.00152 1.90459 A11 1.87512 0.00033 -0.00163 0.00153 -0.00010 1.87502 A12 1.94457 0.00008 -0.00098 0.00086 -0.00011 1.94445 A13 1.89521 0.00071 0.00084 0.00079 0.00163 1.89684 A14 1.88298 -0.00026 -0.00080 -0.00059 -0.00139 1.88159 A15 1.96184 -0.00010 0.00130 -0.00269 -0.00139 1.96045 A16 1.91998 -0.00023 -0.00010 0.00080 0.00070 1.92068 A17 1.88065 0.00007 0.00007 0.00137 0.00145 1.88210 A18 1.84671 0.00003 -0.00001 -0.00103 -0.00104 1.84566 A19 1.91380 0.00014 0.00022 -0.00033 -0.00011 1.91369 A20 1.96215 0.00000 -0.00068 0.00009 -0.00058 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0.00211 -0.00045 -3.06267 D268 1.16232 0.00023 0.00116 0.00321 0.00437 1.16668 D269 -3.04864 0.00005 -0.00165 0.00363 0.00198 -3.04666 D270 -1.01115 -0.00003 -0.00226 0.00329 0.00103 -1.01012 D271 -3.05884 0.00005 0.00031 0.00093 0.00124 -3.05760 D272 -0.98661 -0.00014 -0.00250 0.00135 -0.00115 -0.98775 D273 1.05088 -0.00021 -0.00310 0.00101 -0.00209 1.04878 D274 -0.82809 0.00008 0.00635 -0.00995 -0.00360 -0.83170 D275 1.33567 0.00005 0.00690 -0.00863 -0.00173 1.33394 D276 -2.86660 -0.00005 0.00615 -0.01003 -0.00387 -2.87047 D277 -1.15437 -0.00023 -0.00017 -0.00383 -0.00400 -1.15837 D278 0.91676 -0.00006 0.00069 -0.00297 -0.00228 0.91449 D279 3.02316 -0.00005 -0.00076 -0.00252 -0.00328 3.01988 D280 3.05046 -0.00027 0.00177 -0.00487 -0.00310 3.04736 D281 -1.16159 -0.00010 0.00263 -0.00401 -0.00138 -1.16297 D282 0.94481 -0.00009 0.00118 -0.00356 -0.00239 0.94242 D283 1.03066 -0.00069 0.00131 -0.00400 -0.00269 1.02797 D284 3.10179 -0.00052 0.00217 -0.00313 -0.00097 3.10083 D285 -1.07499 -0.00051 0.00072 -0.00269 -0.00197 -1.07697 D286 1.04455 -0.00020 -0.01093 0.00760 -0.00333 1.04123 D287 -1.12049 -0.00039 -0.01290 0.00678 -0.00611 -1.12660 D288 3.11501 -0.00040 -0.01195 0.00776 -0.00418 3.11083 D289 3.08369 0.00058 0.01014 0.01643 0.02654 3.11023 D290 0.01482 -0.00065 -0.00836 -0.01803 -0.02637 -0.01155 D291 1.06468 0.00004 -0.00404 0.00583 0.00179 1.06647 D292 -3.13282 0.00001 -0.00400 0.00544 0.00144 -3.13138 D293 -1.04360 -0.00001 -0.00419 0.00542 0.00123 -1.04237 Item Value Threshold Converged? Maximum Force 0.013828 0.000450 NO RMS Force 0.000955 0.000300 NO Maximum Displacement 0.548025 0.001800 NO RMS Displacement 0.065760 0.001200 NO Predicted change in Energy=-5.072257D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 12:22:31 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 -3.542209 -0.578795 1.851313 2 6 0 -4.382457 -0.860795 -0.379233 3 6 0 -5.753023 -1.111508 0.252289 4 6 0 -5.576970 -1.966468 1.509798 5 6 0 -4.465410 -1.408583 2.362777 6 1 0 -6.352211 -1.675044 -0.475080 7 1 0 -6.521749 -1.939440 2.070144 8 1 0 -4.409044 -1.692277 3.407708 9 1 0 -3.935000 -1.817843 -0.658241 10 8 0 -3.491556 -0.189894 0.545140 11 8 0 -4.552985 0.000596 -1.454034 12 8 0 -6.373258 0.098597 0.635879 13 1 0 -6.418521 0.653067 -0.160312 14 8 0 -5.294739 -3.289044 1.043701 15 1 0 -5.190219 -3.872331 1.811822 16 6 0 -2.364963 -0.028709 2.603378 17 8 0 -2.471486 0.287449 3.896318 18 8 0 -1.282771 0.098439 2.052904 19 6 0 -3.710713 0.634372 4.552333 20 1 0 -4.048391 -0.205324 5.164584 21 1 0 -3.472461 1.480514 5.198541 22 1 0 -4.483557 0.909862 3.833210 23 6 0 -2.551291 1.032333 -2.541804 24 6 0 -1.193495 -0.790420 -1.512837 25 6 0 -1.943119 -1.882797 -2.332044 26 6 0 -3.152208 -1.320756 -3.111881 27 6 0 -3.713905 0.015799 -2.614777 28 1 0 -2.333499 1.323258 -3.579640 29 1 0 -2.312973 -2.602150 -1.587059 30 1 0 -2.749698 -1.087526 -4.110920 31 1 0 -4.395242 0.383421 -3.384900 32 1 0 -1.566547 -0.829898 -0.485274 33 8 0 -1.332347 0.554617 -1.992656 34 8 0 0.179125 -1.001201 -1.373279 35 8 0 -1.158922 -2.560506 -3.292733 36 1 0 -0.419967 -3.019486 -2.838259 37 8 0 -4.215925 -2.246934 -3.198489 38 1 0 -3.877315 -3.034477 -3.655535 39 6 0 -2.934592 2.325875 -1.810517 40 8 0 -4.043821 2.845162 -2.329199 41 8 0 -2.277934 2.846740 -0.926415 42 6 0 1.893911 0.380941 -2.420931 43 6 0 2.801732 -0.642168 -0.396333 44 6 0 3.167478 -1.774986 -1.369155 45 6 0 2.048266 -2.072629 -2.407886 46 6 0 1.052687 -0.904417 -2.514902 47 1 0 2.757142 0.262000 -3.092284 48 1 0 3.338623 -2.670265 -0.753776 49 1 0 2.554774 -2.170953 -3.376864 50 1 0 0.492714 -0.942149 -3.448214 51 1 0 2.008601 -0.973069 0.281081 52 8 0 2.345834 0.548233 -1.080555 53 8 0 3.945359 -0.292444 0.324063 54 8 0 4.325489 -1.425898 -2.111899 55 1 0 4.980187 -1.091424 -1.474131 56 8 0 1.303024 -3.251045 -2.107174 57 1 0 1.857871 -4.024652 -2.295263 58 6 0 1.178598 1.631051 -2.924166 59 8 0 1.274170 2.671182 -2.068533 60 8 0 0.656342 1.678798 -4.012712 61 6 0 0.768460 3.943341 -2.545551 62 1 0 1.000134 4.067340 -3.603767 63 1 0 -0.312003 3.987038 -2.389593 64 1 0 1.270839 4.700038 -1.942768 65 6 0 4.982355 -0.468523 2.479496 66 6 0 6.171477 1.575065 2.248617 67 6 0 5.016467 2.257545 1.491268 68 6 0 3.675666 1.595970 1.863805 69 6 0 3.772202 0.066086 1.709787 70 1 0 4.810108 -0.284781 3.551737 71 1 0 5.189665 2.112368 0.419412 72 1 0 3.448544 1.820238 2.911407 73 1 0 2.863020 -0.411383 2.091406 74 1 0 7.135586 1.912959 1.855319 75 8 0 6.183460 0.171160 2.068196 76 8 0 6.015407 1.944159 3.605088 77 1 0 6.829539 1.720827 4.084247 78 8 0 5.027300 3.649827 1.714599 79 1 0 5.125487 3.772927 2.674695 80 8 0 2.587107 2.123422 1.111683 81 1 0 2.781420 1.959937 0.168000 82 6 0 5.110225 -1.983357 2.305827 83 8 0 6.366690 -2.407337 2.434156 84 8 0 4.151203 -2.699785 2.096010 85 6 0 6.561811 -3.832790 2.323081 86 1 0 6.245961 -4.182682 1.337334 87 1 0 7.630763 -3.988333 2.462902 88 1 0 5.988320 -4.355059 3.092437 89 6 0 -4.499640 4.098628 -1.769515 90 1 0 -3.743359 4.872863 -1.916261 91 1 0 -5.410267 4.341388 -2.314858 92 1 0 -4.703602 3.980460 -0.703185 93 19 0 -0.066519 1.729867 0.341469 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0764736 0.0339606 0.0328400 Leave Link 202 at Thu Oct 23 12:22:31 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9250.7848766562 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 12:22:31 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= 1.04D-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= 823 824 829 835 836 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 12:22:34 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 12:22:34 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_input0817-190058/Gau-87268.chk" B after Tr= -0.002670 -0.010239 -0.001120 Rot= 0.999999 -0.000960 0.000316 -0.000746 Ang= -0.14 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-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= -3495.86790827865 Leave Link 401 at Thu Oct 23 12:22:53 2014, MaxMem= 1048576000 cpu: 153.9 (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= -3496.07875347328 DIIS: error= 1.95D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07875347328 IErMin= 1 ErrMin= 1.95D-03 ErrMax= 1.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-02 BMatP= 1.05D-02 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.95D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.904 Goal= None Shift= 0.000 GapD= 0.904 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.03D-04 MaxDP=1.86D-02 OVMax= 2.35D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.03D-04 CP: 1.00D+00 E= -3496.09839933296 Delta-E= -0.019645859680 Rises=F Damp=F DIIS: error= 2.83D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09839933296 IErMin= 2 ErrMin= 2.83D-04 ErrMax= 2.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-04 BMatP= 1.05D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.83D-03 Coeff-Com: -0.508D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.506D-01 0.105D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.51D-05 MaxDP=3.68D-03 DE=-1.96D-02 OVMax= 3.90D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.34D-05 CP: 1.00D+00 1.06D+00 E= -3496.09841013325 Delta-E= -0.000010800295 Rises=F Damp=F DIIS: error= 4.88D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.09841013325 IErMin= 2 ErrMin= 2.83D-04 ErrMax= 4.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-04 BMatP= 2.31D-04 IDIUse=3 WtCom= 3.12D-01 WtEn= 6.88D-01 Coeff-Com: -0.468D-01 0.630D+00 0.417D+00 Coeff-En: 0.000D+00 0.488D+00 0.512D+00 Coeff: -0.146D-01 0.532D+00 0.482D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.85D-05 MaxDP=3.04D-03 DE=-1.08D-05 OVMax= 2.94D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.28D-05 CP: 1.00D+00 1.08D+00 4.20D-01 E= -3496.09867662340 Delta-E= -0.000266490142 Rises=F Damp=F DIIS: error= 1.58D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09867662340 IErMin= 4 ErrMin= 1.58D-04 ErrMax= 1.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-05 BMatP= 2.31D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03 Coeff-Com: -0.168D-01 0.185D+00 0.297D+00 0.535D+00 Coeff-En: 0.000D+00 0.000D+00 0.122D+00 0.878D+00 Coeff: -0.168D-01 0.185D+00 0.296D+00 0.535D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=7.92D-06 MaxDP=8.39D-04 DE=-2.66D-04 OVMax= 1.03D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.50D-06 CP: 1.00D+00 1.08D+00 5.30D-01 6.53D-01 E= -3496.09871543637 Delta-E= -0.000038812972 Rises=F Damp=F DIIS: error= 4.25D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09871543637 IErMin= 5 ErrMin= 4.25D-05 ErrMax= 4.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-06 BMatP= 5.66D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.549D-02 0.479D-01 0.147D+00 0.355D+00 0.455D+00 Coeff: -0.549D-02 0.479D-01 0.147D+00 0.355D+00 0.455D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.42D-06 MaxDP=3.39D-04 DE=-3.88D-05 OVMax= 4.32D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.54D-06 CP: 1.00D+00 1.08D+00 5.38D-01 6.98D-01 6.13D-01 E= -3496.09871891724 Delta-E= -0.000003480869 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09871891724 IErMin= 6 ErrMin= 1.63D-05 ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-07 BMatP= 4.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.434D-03-0.252D-02 0.356D-01 0.111D+00 0.254D+00 0.602D+00 Coeff: -0.434D-03-0.252D-02 0.356D-01 0.111D+00 0.254D+00 0.602D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=7.62D-07 MaxDP=7.67D-05 DE=-3.48D-06 OVMax= 1.51D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.33D-07 CP: 1.00D+00 1.08D+00 5.45D-01 7.15D-01 6.50D-01 CP: 6.87D-01 E= -3496.09871917157 Delta-E= -0.000000254329 Rises=F Damp=F DIIS: error= 4.92D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09871917157 IErMin= 7 ErrMin= 4.92D-06 ErrMax= 4.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-08 BMatP= 3.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-03-0.655D-02 0.462D-02 0.246D-01 0.910D-01 0.310D+00 Coeff-Com: 0.576D+00 Coeff: 0.314D-03-0.655D-02 0.462D-02 0.246D-01 0.910D-01 0.310D+00 Coeff: 0.576D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.35D-07 MaxDP=2.52D-05 DE=-2.54D-07 OVMax= 3.65D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.58D-07 CP: 1.00D+00 1.08D+00 5.45D-01 7.15D-01 6.62D-01 CP: 7.34D-01 6.62D-01 E= -3496.09871919347 Delta-E= -0.000000021901 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09871919347 IErMin= 8 ErrMin= 1.91D-06 ErrMax= 1.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-09 BMatP= 2.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-03-0.358D-02-0.950D-03 0.286D-02 0.270D-01 0.118D+00 Coeff-Com: 0.335D+00 0.522D+00 Coeff: 0.222D-03-0.358D-02-0.950D-03 0.286D-02 0.270D-01 0.118D+00 Coeff: 0.335D+00 0.522D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=8.47D-08 MaxDP=1.06D-05 DE=-2.19D-08 OVMax= 1.95D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.91D-08 CP: 1.00D+00 1.08D+00 5.45D-01 7.15D-01 6.65D-01 CP: 7.39D-01 7.28D-01 6.80D-01 E= -3496.09871919627 Delta-E= -0.000000002805 Rises=F Damp=F DIIS: error= 6.37D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09871919627 IErMin= 9 ErrMin= 6.37D-07 ErrMax= 6.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.19D-10 BMatP= 4.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.927D-04-0.126D-02-0.129D-02-0.196D-02 0.305D-02 0.267D-01 Coeff-Com: 0.126D+00 0.335D+00 0.514D+00 Coeff: 0.927D-04-0.126D-02-0.129D-02-0.196D-02 0.305D-02 0.267D-01 Coeff: 0.126D+00 0.335D+00 0.514D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.26D-08 MaxDP=4.74D-06 DE=-2.80D-09 OVMax= 6.06D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.32D-08 CP: 1.00D+00 1.08D+00 5.45D-01 7.16D-01 6.65D-01 CP: 7.42D-01 7.38D-01 7.32D-01 6.55D-01 E= -3496.09871919738 Delta-E= -0.000000001110 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.09871919738 IErMin=10 ErrMin= 1.59D-07 ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-11 BMatP= 8.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-04-0.208D-03-0.570D-03-0.145D-02-0.191D-02-0.777D-03 Coeff-Com: 0.251D-01 0.119D+00 0.297D+00 0.563D+00 Coeff: 0.215D-04-0.208D-03-0.570D-03-0.145D-02-0.191D-02-0.777D-03 Coeff: 0.251D-01 0.119D+00 0.297D+00 0.563D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=1.15D-06 DE=-1.11D-09 OVMax= 1.89D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.72D-09 CP: 1.00D+00 1.08D+00 5.45D-01 7.16D-01 6.65D-01 CP: 7.42D-01 7.44D-01 7.48D-01 7.17D-01 6.92D-01 E= -3496.09871919714 Delta-E= 0.000000000238 Rises=F Damp=F DIIS: error= 5.21D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.09871919738 IErMin=11 ErrMin= 5.21D-08 ErrMax= 5.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-11 BMatP= 8.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.545D-06 0.606D-04-0.153D-03-0.578D-03-0.156D-02-0.419D-02 Coeff-Com: -0.289D-02 0.243D-01 0.105D+00 0.329D+00 0.551D+00 Coeff: -0.545D-06 0.606D-04-0.153D-03-0.578D-03-0.156D-02-0.419D-02 Coeff: -0.289D-02 0.243D-01 0.105D+00 0.329D+00 0.551D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.02D-09 MaxDP=4.42D-07 DE= 2.38D-10 OVMax= 5.71D-07 SCF Done: E(RB3LYP) = -3496.09871920 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0075 KE= 3.470055573911D+03 PE=-2.667399677839D+04 EE= 1.045705760863D+04 Leave Link 502 at Thu Oct 23 12:28:13 2014, MaxMem= 1048576000 cpu: 2546.7 (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 12:28:13 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 12:28:13 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 12:29:42 2014, MaxMem= 1048576000 cpu: 707.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.99255526D-01 1.09388858D-01 1.26174769D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000376367 0.000646809 -0.000409438 2 6 0.000122143 0.000175462 -0.001167667 3 6 0.000034534 -0.000068390 0.000128752 4 6 0.000063103 -0.000395229 -0.000251463 5 6 0.000061688 0.000342077 0.000074103 6 1 0.000134186 -0.000082727 0.000096888 7 1 0.000103554 0.000196922 -0.000053233 8 1 0.000063972 -0.000063461 0.000037944 9 1 -0.000296492 0.000274274 -0.000030989 10 8 0.000061509 0.000145764 0.001938970 11 8 -0.001802031 -0.000442634 0.000167918 12 8 0.000139351 0.000220368 0.000115377 13 1 0.000009358 0.000027332 -0.000043579 14 8 0.000083063 0.000185486 0.000021889 15 1 0.000003198 -0.000081665 -0.000010852 16 6 -0.000964905 -0.001104254 0.001074905 17 8 0.000443326 0.000476931 -0.000374299 18 8 0.000827274 0.001343255 -0.001321390 19 6 -0.000613806 -0.000276003 0.000229544 20 1 0.000156696 0.000093330 -0.000035436 21 1 0.000070362 -0.000043739 0.000033755 22 1 0.000012729 -0.000057721 -0.000056966 23 6 0.000337429 -0.000103986 0.000623959 24 6 -0.000904409 -0.000852587 0.000671571 25 6 -0.000172883 0.000546547 0.000334253 26 6 0.000183809 -0.000084613 -0.000021039 27 6 0.000581567 -0.000300447 0.000178549 28 1 0.000006214 0.000065793 0.000010416 29 1 0.000445639 -0.000275054 -0.000396195 30 1 -0.000006573 -0.000375149 -0.000186607 31 1 0.000159280 -0.000084360 -0.000087337 32 1 0.000223101 0.000309498 -0.000994295 33 8 0.000203436 -0.000080184 -0.000660679 34 8 0.000521592 0.000913977 0.000314586 35 8 -0.000204159 0.000131552 -0.000587918 36 1 -0.000145501 -0.000059491 0.000116455 37 8 -0.000018415 0.000474881 0.000126190 38 1 0.000093352 -0.000014937 0.000080423 39 6 -0.000165945 0.000462810 -0.000449112 40 8 0.000075426 0.000109788 0.000041537 41 8 -0.000012922 -0.001344220 0.000354836 42 6 -0.000220923 -0.000292927 -0.000052469 43 6 -0.000163287 -0.000139114 0.000246098 44 6 0.000015906 -0.000164115 0.000115598 45 6 0.000123917 0.000266350 -0.000352379 46 6 0.000257315 0.000144245 -0.000128452 47 1 0.000044025 -0.000045190 -0.000047730 48 1 -0.000024845 -0.000019928 0.000051800 49 1 0.000102336 -0.000050092 0.000144542 50 1 0.000245155 0.000249917 0.000017259 51 1 -0.000195717 -0.000028436 -0.000282997 52 8 -0.000185634 -0.000030442 -0.000014224 53 8 -0.000025676 -0.000442760 -0.000050544 54 8 -0.000133150 0.000020983 -0.000136464 55 1 0.000000553 0.000086712 0.000062798 56 8 0.000102609 -0.000209909 0.000222064 57 1 0.000114222 0.000038753 -0.000059636 58 6 0.000010569 -0.000010026 -0.000398403 59 8 -0.000290170 -0.000082007 0.000366835 60 8 0.000172589 0.000201937 0.000084493 61 6 0.000119831 0.000027195 -0.000173475 62 1 0.000000509 -0.000037171 -0.000017434 63 1 -0.000085026 -0.000076642 -0.000303444 64 1 0.000026440 -0.000059676 -0.000004482 65 6 -0.000357233 -0.000251225 0.001481157 66 6 0.000160076 -0.000060980 -0.000167888 67 6 0.000045718 0.000077033 0.000038794 68 6 -0.000101553 -0.000215356 0.000163107 69 6 0.000165859 0.000103657 -0.000216078 70 1 -0.000016386 0.000315512 0.000044082 71 1 -0.000009185 -0.000056493 0.000054819 72 1 0.000063252 -0.000055889 0.000059142 73 1 0.000005180 -0.000053800 -0.000053699 74 1 -0.000071040 -0.000007746 0.000037352 75 8 0.000218507 0.000229389 -0.000295735 76 8 -0.000226198 -0.000001198 0.000070526 77 1 0.000023111 -0.000029420 -0.000048037 78 8 -0.000067207 -0.000056906 -0.000015187 79 1 0.000106653 0.000021936 0.000040598 80 8 0.000034896 0.000131716 0.000104303 81 1 0.000095573 0.000007783 -0.000104511 82 6 -0.000303041 0.000175128 -0.004019979 83 8 0.000127997 -0.000084419 0.001209396 84 8 0.000253996 0.000090533 0.001411014 85 6 -0.000103390 -0.000031586 0.000080225 86 1 -0.000025224 0.000054425 -0.000017953 87 1 -0.000005573 0.000003156 0.000027647 88 1 0.000022317 -0.000053120 -0.000021916 89 6 0.000016467 0.000002096 -0.000065986 90 1 0.000005676 -0.000000430 0.000014410 91 1 0.000007531 0.000023016 0.000004034 92 1 -0.000015658 0.000007032 0.000016101 93 19 0.000400844 -0.000583504 0.001246581 ------------------------------------------------------------------- Cartesian Forces: Max 0.004019979 RMS 0.000446971 Leave Link 716 at Thu Oct 23 12:29:42 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 0.003913401 RMS 0.000481983 Search for a local minimum. Step number 21 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .48198D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 DE= -8.56D-05 DEPred=-5.07D-04 R= 1.69D-01 Trust test= 1.69D-01 RLast= 1.87D-01 DXMaxT set to 1.16D+00 ITU= 0 -1 1 0 1 1 1 1 1 1 1 0 0 -1 -1 0 -1 1 0 1 ITU= 0 Eigenvalues --- 0.00144 0.00325 0.00335 0.00504 0.00516 Eigenvalues --- 0.00562 0.00568 0.00683 0.00825 0.00888 Eigenvalues --- 0.00917 0.00955 0.01064 0.01163 0.01226 Eigenvalues --- 0.01233 0.01298 0.01326 0.01409 0.01463 Eigenvalues --- 0.01502 0.01504 0.01505 0.01509 0.01525 Eigenvalues --- 0.01543 0.01560 0.01584 0.01617 0.01642 Eigenvalues --- 0.01696 0.01713 0.01766 0.01815 0.01840 Eigenvalues --- 0.01909 0.02089 0.02216 0.02240 0.02294 Eigenvalues --- 0.02307 0.02439 0.02486 0.02627 0.02765 Eigenvalues --- 0.02932 0.02991 0.03143 0.03330 0.03425 Eigenvalues --- 0.03516 0.03727 0.03925 0.04043 0.04188 Eigenvalues --- 0.04320 0.04397 0.04458 0.04486 0.04580 Eigenvalues --- 0.04610 0.04684 0.04840 0.04894 0.04932 Eigenvalues --- 0.04958 0.05076 0.05124 0.05148 0.05208 Eigenvalues --- 0.05257 0.05293 0.05496 0.05528 0.05614 Eigenvalues --- 0.05737 0.05858 0.05955 0.06072 0.06134 Eigenvalues --- 0.06288 0.06373 0.06486 0.06521 0.06640 Eigenvalues --- 0.06686 0.06738 0.06973 0.07046 0.07073 Eigenvalues --- 0.07175 0.07282 0.07366 0.07383 0.07637 Eigenvalues --- 0.07750 0.07899 0.07968 0.08028 0.08119 Eigenvalues --- 0.08196 0.08357 0.08700 0.09174 0.09687 Eigenvalues --- 0.10060 0.10232 0.10287 0.10335 0.10362 Eigenvalues --- 0.10496 0.10697 0.10784 0.10808 0.10819 Eigenvalues --- 0.10901 0.11028 0.11248 0.11787 0.12516 Eigenvalues --- 0.12898 0.13189 0.13929 0.14271 0.14819 Eigenvalues --- 0.15423 0.15741 0.15889 0.15903 0.15947 Eigenvalues --- 0.15979 0.15988 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16004 0.16005 0.16036 0.16153 0.16180 Eigenvalues --- 0.16273 0.16685 0.16882 0.17184 0.17297 Eigenvalues --- 0.17889 0.18525 0.18661 0.18913 0.19370 Eigenvalues --- 0.19628 0.19830 0.20022 0.20089 0.20535 Eigenvalues --- 0.20909 0.22338 0.23080 0.23322 0.23715 Eigenvalues --- 0.24157 0.24513 0.24608 0.24848 0.24950 Eigenvalues --- 0.24985 0.24996 0.25004 0.25015 0.25514 Eigenvalues --- 0.25648 0.25832 0.25967 0.26160 0.26228 Eigenvalues --- 0.26480 0.26571 0.26629 0.26780 0.27024 Eigenvalues --- 0.27159 0.27660 0.27834 0.28154 0.29177 Eigenvalues --- 0.29335 0.30320 0.30874 0.30944 0.31196 Eigenvalues --- 0.31338 0.31448 0.31463 0.31477 0.31497 Eigenvalues --- 0.31539 0.31583 0.31618 0.31683 0.31734 Eigenvalues --- 0.31838 0.31893 0.31912 0.32007 0.32104 Eigenvalues --- 0.32412 0.33962 0.34077 0.34149 0.34228 Eigenvalues --- 0.34238 0.34240 0.34242 0.34246 0.34375 Eigenvalues --- 0.34428 0.34456 0.34460 0.35575 0.37396 Eigenvalues --- 0.38179 0.38597 0.38961 0.39838 0.39956 Eigenvalues --- 0.40419 0.41006 0.41804 0.41828 0.42362 Eigenvalues --- 0.42800 0.43184 0.43329 0.43374 0.43490 Eigenvalues --- 0.43582 0.43929 0.44096 0.44556 0.44705 Eigenvalues --- 0.45022 0.45444 0.45685 0.45856 0.46475 Eigenvalues --- 0.47551 0.48487 0.52437 0.53099 0.53980 Eigenvalues --- 0.55316 0.55563 0.56835 0.57374 0.57741 Eigenvalues --- 0.58013 0.58072 0.58123 0.58168 0.58207 Eigenvalues --- 0.64967 0.71465 0.92365 0.96992 0.98120 Eigenvalues --- 0.98649 1.15506 2.35459 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.59219161D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.46D-04 SmlDif= 1.00D-05 RMS Error= 0.1144244378D-02 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.44936 0.37085 0.07648 0.05246 0.05085 Iteration 1 RMS(Cart)= 0.05208304 RMS(Int)= 0.00065074 Iteration 2 RMS(Cart)= 0.00134249 RMS(Int)= 0.00004850 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00004850 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004850 ITry= 1 IFail=0 DXMaxC= 4.31D-01 DCOld= 1.00D+10 DXMaxT= 1.16D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53706 -0.00022 -0.00066 0.00102 0.00036 2.53742 R2 2.57717 -0.00174 0.00110 -0.00210 -0.00100 2.57617 R3 2.83717 -0.00012 -0.00026 0.00054 0.00028 2.83745 R4 2.89080 -0.00044 -0.00118 0.00212 0.00094 2.89174 R5 2.06491 -0.00035 -0.00054 0.00068 0.00014 2.06505 R6 2.73735 0.00058 0.00004 0.00195 0.00199 2.73934 R7 2.62276 -0.00115 0.00101 -0.00198 -0.00097 2.62178 R8 2.89275 0.00040 -0.00096 0.00109 0.00013 2.89288 R9 2.07497 -0.00009 -0.00009 -0.00008 -0.00017 2.07481 R10 2.66993 0.00016 0.00008 -0.00014 -0.00006 2.66986 R11 2.84990 0.00068 -0.00064 0.00036 -0.00028 2.84962 R12 2.07640 -0.00011 -0.00031 0.00047 0.00016 2.07656 R13 2.70311 -0.00008 0.00080 -0.00164 -0.00084 2.70227 R14 2.04888 0.00006 0.00041 -0.00082 -0.00041 2.04848 R15 2.70674 0.00110 0.00046 0.00020 0.00066 2.70740 R16 1.83547 0.00005 0.00039 -0.00071 -0.00032 1.83516 R17 1.83329 0.00005 0.00020 -0.00040 -0.00020 1.83308 R18 2.52333 -0.00016 -0.00135 0.00038 -0.00097 2.52236 R19 2.30696 0.00147 -0.00005 0.00122 0.00117 2.30813 R20 2.72959 0.00033 -0.00084 0.00167 0.00083 2.73042 R21 2.06488 -0.00014 0.00011 -0.00043 -0.00033 2.06455 R22 2.06171 0.00000 -0.00001 -0.00018 -0.00019 2.06152 R23 2.06172 0.00001 0.00005 0.00006 0.00011 2.06183 R24 2.92165 0.00008 -0.00082 0.00231 0.00149 2.92315 R25 2.07799 0.00001 0.00011 -0.00021 -0.00010 2.07788 R26 2.68288 0.00032 -0.00090 0.00077 -0.00004 2.68283 R27 2.89995 -0.00039 -0.00069 0.00114 0.00043 2.90038 R28 2.94356 -0.00050 0.00042 -0.00254 -0.00211 2.94145 R29 2.06717 -0.00085 0.00047 -0.00061 -0.00015 2.06701 R30 2.71137 0.00020 -0.00105 -0.00002 -0.00103 2.71034 R31 2.63750 0.00077 0.00005 0.00055 0.00058 2.63807 R32 2.91896 -0.00056 0.00077 -0.00019 0.00056 2.91951 R33 2.07807 -0.00024 -0.00016 0.00006 -0.00010 2.07796 R34 2.67059 0.00009 -0.00048 0.00139 0.00090 2.67149 R35 2.89628 0.00031 -0.00024 0.00187 0.00159 2.89786 R36 2.08255 0.00009 -0.00026 0.00040 0.00014 2.08269 R37 2.67034 -0.00037 0.00004 -0.00052 -0.00048 2.66986 R38 2.06357 -0.00007 -0.00013 0.00008 -0.00005 2.06352 R39 5.82023 -0.00022 -0.01832 0.01982 0.00155 5.82178 R40 2.72264 0.00053 0.00077 0.00062 0.00141 2.72404 R41 6.11157 -0.00018 -0.01275 0.00998 -0.00269 6.10888 R42 1.85469 -0.00002 0.00027 -0.00061 -0.00034 1.85435 R43 1.83583 0.00001 0.00008 -0.00034 -0.00026 1.83557 R44 2.51346 -0.00002 -0.00085 0.00142 0.00057 2.51403 R45 2.30216 0.00015 0.00004 -0.00038 -0.00041 2.30175 R46 2.73338 0.00000 0.00045 -0.00065 -0.00020 2.73318 R47 5.25917 0.00031 0.00177 -0.00694 -0.00523 5.25394 R48 2.90836 -0.00060 -0.00109 0.00075 -0.00039 2.90797 R49 2.07872 0.00007 0.00007 -0.00003 0.00004 2.07877 R50 2.69167 -0.00020 -0.00120 0.00198 0.00078 2.69245 R51 2.88311 -0.00008 0.00065 -0.00074 -0.00010 2.88302 R52 2.90516 -0.00025 -0.00023 0.00038 0.00014 2.90530 R53 2.06788 -0.00003 -0.00039 0.00071 0.00032 2.06820 R54 2.73394 -0.00010 0.00016 -0.00045 -0.00029 2.73366 R55 2.63829 -0.00011 -0.00034 -0.00049 -0.00083 2.63746 R56 2.93984 -0.00033 -0.00054 0.00089 0.00034 2.94018 R57 2.07828 0.00004 0.00006 0.00007 0.00013 2.07841 R58 2.68216 -0.00004 -0.00015 0.00021 0.00006 2.68222 R59 2.90757 0.00029 -0.00081 0.00107 0.00026 2.90783 R60 2.07452 -0.00008 -0.00027 0.00049 0.00022 2.07474 R61 2.69541 0.00006 0.00030 -0.00060 -0.00030 2.69511 R62 2.05804 -0.00015 -0.00027 0.00014 -0.00013 2.05791 R63 2.72459 -0.00007 0.00019 -0.00053 -0.00034 2.72424 R64 1.83921 0.00007 0.00032 -0.00054 -0.00022 1.83899 R65 1.83382 0.00005 0.00023 -0.00043 -0.00020 1.83361 R66 2.55156 -0.00005 -0.00092 0.00125 0.00027 2.55183 R67 2.28334 -0.00014 0.00019 -0.00038 -0.00019 2.28314 R68 2.73957 -0.00014 0.00045 -0.00016 0.00020 2.73977 R69 5.50674 -0.00002 0.02037 -0.01952 0.00080 5.50754 R70 2.06047 0.00001 0.00008 -0.00012 -0.00004 2.06043 R71 2.06459 0.00003 -0.00012 0.00018 0.00001 2.06460 R72 2.05999 -0.00004 -0.00018 0.00017 -0.00001 2.05999 R73 6.71153 0.00028 -0.01342 0.02385 0.01051 6.72204 R74 2.89241 -0.00027 -0.00082 0.00099 0.00016 2.89257 R75 2.08139 0.00010 -0.00014 0.00031 0.00017 2.08156 R76 2.68648 0.00030 0.00034 0.00042 0.00077 2.68724 R77 2.89149 -0.00004 -0.00010 0.00015 0.00005 2.89154 R78 2.91129 -0.00022 -0.00050 0.00081 0.00031 2.91160 R79 2.06868 -0.00008 -0.00016 0.00023 0.00007 2.06874 R80 2.67491 -0.00018 -0.00001 -0.00045 -0.00046 2.67445 R81 2.67288 0.00004 -0.00022 0.00094 0.00073 2.67360 R82 2.91178 0.00000 -0.00026 0.00081 0.00054 2.91233 R83 2.07005 -0.00005 -0.00028 0.00059 0.00031 2.07035 R84 2.66474 -0.00002 0.00040 -0.00107 -0.00067 2.66407 R85 2.91140 0.00001 -0.00034 0.00003 -0.00032 2.91108 R86 2.06953 0.00003 -0.00021 0.00050 0.00028 2.06982 R87 2.69169 -0.00004 -0.00018 0.00000 -0.00018 2.69150 R88 2.07028 0.00000 -0.00018 0.00055 0.00037 2.07065 R89 1.83438 0.00000 0.00016 -0.00031 -0.00014 1.83424 R90 1.83856 0.00005 0.00029 -0.00051 -0.00023 1.83833 R91 1.84674 0.00012 0.00009 -0.00004 0.00005 1.84679 R92 2.51762 0.00018 -0.00016 0.00078 0.00063 2.51824 R93 2.29663 -0.00050 -0.00009 -0.00028 -0.00037 2.29626 R94 2.72692 -0.00002 0.00003 0.00011 0.00014 2.72707 R95 2.06481 0.00000 -0.00002 -0.00001 -0.00003 2.06478 R96 2.05833 0.00000 -0.00003 0.00005 0.00002 2.05835 R97 2.06453 -0.00001 0.00002 -0.00005 -0.00003 2.06451 R98 2.06399 0.00000 -0.00009 0.00012 0.00004 2.06402 R99 2.05761 0.00000 -0.00007 0.00012 0.00005 2.05766 R100 2.06372 0.00002 -0.00006 0.00009 0.00003 2.06375 A1 2.17325 -0.00019 0.00005 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3.10639 D285 -1.07697 -0.00010 0.00190 0.00341 0.00531 -1.07166 D286 1.04123 0.00002 -0.00216 0.00262 0.00046 1.04168 D287 -1.12660 -0.00007 -0.00134 0.00024 -0.00110 -1.12770 D288 3.11083 -0.00005 -0.00204 0.00244 0.00040 3.11123 D289 3.11023 -0.00072 -0.01134 -0.01054 -0.02184 3.08839 D290 -0.01155 0.00070 0.01200 0.01035 0.02231 0.01076 D291 1.06647 0.00002 -0.00252 0.00383 0.00131 1.06778 D292 -3.13138 0.00000 -0.00232 0.00338 0.00106 -3.13032 D293 -1.04237 0.00002 -0.00228 0.00335 0.00107 -1.04130 Item Value Threshold Converged? Maximum Force 0.003913 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.430592 0.001800 NO RMS Displacement 0.052410 0.001200 NO Predicted change in Energy=-3.796529D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 12:29:43 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 -3.578880 -0.497562 1.862912 2 6 0 -4.367941 -0.847536 -0.377877 3 6 0 -5.733364 -1.160764 0.237881 4 6 0 -5.533303 -1.993104 1.507006 5 6 0 -4.466193 -1.368413 2.370117 6 1 0 -6.293198 -1.760554 -0.491715 7 1 0 -6.486581 -2.009123 2.053368 8 1 0 -4.414191 -1.634284 3.419727 9 1 0 -3.870224 -1.783748 -0.642353 10 8 0 -3.525162 -0.123436 0.553107 11 8 0 -4.565532 -0.003280 -1.460944 12 8 0 -6.418698 0.020543 0.599712 13 1 0 -6.479985 0.562932 -0.203492 14 8 0 -5.175945 -3.303488 1.059758 15 1 0 -5.054918 -3.872881 1.835706 16 6 0 -2.451087 0.127488 2.632288 17 8 0 -2.598484 0.443845 3.920627 18 8 0 -1.366404 0.311704 2.101848 19 6 0 -3.869211 0.707715 4.555678 20 1 0 -4.154572 -0.147533 5.172694 21 1 0 -3.700321 1.574921 5.195615 22 1 0 -4.648138 0.920265 3.821827 23 6 0 -2.550485 1.031527 -2.530107 24 6 0 -1.191161 -0.798310 -1.518205 25 6 0 -1.941420 -1.883433 -2.344318 26 6 0 -3.155603 -1.319789 -3.115619 27 6 0 -3.715076 0.016875 -2.613735 28 1 0 -2.335555 1.333140 -3.565426 29 1 0 -2.303944 -2.612173 -1.604956 30 1 0 -2.757990 -1.086692 -4.116730 31 1 0 -4.390945 0.389677 -3.386145 32 1 0 -1.562549 -0.845551 -0.490452 33 8 0 -1.329394 0.549030 -1.990045 34 8 0 0.181961 -1.009429 -1.381069 35 8 0 -1.157291 -2.548325 -3.314674 36 1 0 -0.420313 -3.015097 -2.865343 37 8 0 -4.220644 -2.244353 -3.199003 38 1 0 -3.884210 -3.033441 -3.654699 39 6 0 -2.931205 2.316979 -1.782899 40 8 0 -4.038433 2.846544 -2.296206 41 8 0 -2.274018 2.825511 -0.892330 42 6 0 1.896014 0.380878 -2.421317 43 6 0 2.813547 -0.657664 -0.409873 44 6 0 3.175073 -1.782050 -1.394108 45 6 0 2.049883 -2.073156 -2.428495 46 6 0 1.054595 -0.903476 -2.523528 47 1 0 2.757063 0.267042 -3.096385 48 1 0 3.351524 -2.681867 -0.786771 49 1 0 2.551503 -2.166338 -3.400652 50 1 0 0.492918 -0.932747 -3.456041 51 1 0 2.024286 -0.995408 0.268952 52 8 0 2.354067 0.538392 -1.081397 53 8 0 3.960388 -0.311999 0.306512 54 8 0 4.327912 -1.425471 -2.141385 55 1 0 4.985217 -1.093610 -1.505115 56 8 0 1.306851 -3.253500 -2.130648 57 1 0 1.860081 -4.025435 -2.329514 58 6 0 1.179770 1.634409 -2.914460 59 8 0 1.271649 2.668292 -2.050667 60 8 0 0.657680 1.689644 -4.002617 61 6 0 0.763593 3.942663 -2.519544 62 1 0 0.993504 4.073025 -3.577358 63 1 0 -0.316764 3.983392 -2.362010 64 1 0 1.265696 4.696362 -1.912795 65 6 0 5.012092 -0.490017 2.454250 66 6 0 6.185316 1.562576 2.221444 67 6 0 5.017618 2.240541 1.479312 68 6 0 3.685469 1.565918 1.860577 69 6 0 3.792519 0.038128 1.694844 70 1 0 4.847357 -0.309108 3.528245 71 1 0 5.181082 2.103279 0.404722 72 1 0 3.468824 1.778682 2.912944 73 1 0 2.889273 -0.449107 2.078768 74 1 0 7.143140 1.909118 1.820296 75 8 0 6.205094 0.159911 2.034126 76 8 0 6.040586 1.922729 3.581969 77 1 0 6.861307 1.702940 4.051271 78 8 0 5.019385 3.631244 1.710366 79 1 0 5.127301 3.749312 2.669927 80 8 0 2.584829 2.092605 1.125882 81 1 0 2.768278 1.939583 0.178250 82 6 0 5.150806 -2.003356 2.275697 83 8 0 6.405853 -2.421439 2.436572 84 8 0 4.196066 -2.728800 2.078870 85 6 0 6.607509 -3.847834 2.351273 86 1 0 6.314513 -4.213254 1.364117 87 1 0 7.673633 -3.997558 2.516754 88 1 0 6.018942 -4.360595 3.115602 89 6 0 -4.490004 4.094758 -1.721802 90 1 0 -3.730335 4.867712 -1.857525 91 1 0 -5.398614 4.348079 -2.265755 92 1 0 -4.696441 3.964301 -0.657365 93 19 0 -0.057578 1.705302 0.357631 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0763074 0.0337944 0.0327419 Leave Link 202 at Thu Oct 23 12:29:43 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9243.7029984932 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 12:29:43 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 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= 821 822 824 825 831 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 12:29:46 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 12:29:46 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_input0817-190058/Gau-87268.chk" B after Tr= -0.000147 0.006317 0.000836 Rot= 1.000000 0.000536 -0.000279 0.000568 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= -3495.86928768864 Leave Link 401 at Thu Oct 23 12:30:05 2014, MaxMem= 1048576000 cpu: 154.2 (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= -3496.08486472519 DIIS: error= 1.67D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.08486472519 IErMin= 1 ErrMin= 1.67D-03 ErrMax= 1.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-03 BMatP= 7.33D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.67D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.900 Goal= None Shift= 0.000 GapD= 0.900 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.69D-04 MaxDP=1.37D-02 OVMax= 1.76D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.69D-04 CP: 1.00D+00 E= -3496.09874349513 Delta-E= -0.013878769932 Rises=F Damp=F DIIS: error= 2.50D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09874349513 IErMin= 2 ErrMin= 2.50D-04 ErrMax= 2.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-04 BMatP= 7.33D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.50D-03 Coeff-Com: -0.514D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.513D-01 0.105D+01 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.96D-05 MaxDP=3.80D-03 DE=-1.39D-02 OVMax= 3.63D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.83D-05 CP: 1.00D+00 1.06D+00 E= -3496.09874110999 Delta-E= 0.000002385137 Rises=F Damp=F DIIS: error= 4.04D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09874349513 IErMin= 2 ErrMin= 2.50D-04 ErrMax= 4.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-04 BMatP= 1.65D-04 IDIUse=3 WtCom= 3.32D-01 WtEn= 6.68D-01 Coeff-Com: -0.474D-01 0.636D+00 0.411D+00 Coeff-En: 0.000D+00 0.504D+00 0.496D+00 Coeff: -0.157D-01 0.548D+00 0.468D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.45D-05 MaxDP=2.99D-03 DE= 2.39D-06 OVMax= 3.34D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.05D-05 CP: 1.00D+00 1.08D+00 4.30D-01 E= -3496.09894537186 Delta-E= -0.000204261873 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09894537186 IErMin= 4 ErrMin= 1.32D-04 ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-05 BMatP= 1.65D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: -0.185D-01 0.207D+00 0.287D+00 0.525D+00 Coeff-En: 0.000D+00 0.000D+00 0.991D-01 0.901D+00 Coeff: -0.185D-01 0.207D+00 0.287D+00 0.525D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=6.77D-06 MaxDP=1.09D-03 DE=-2.04D-04 OVMax= 1.80D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.19D-06 CP: 1.00D+00 1.08D+00 5.32D-01 6.54D-01 E= -3496.09896999866 Delta-E= -0.000024626795 Rises=F Damp=F DIIS: error= 5.83D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09896999866 IErMin= 5 ErrMin= 5.83D-05 ErrMax= 5.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-06 BMatP= 3.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.559D-02 0.486D-01 0.138D+00 0.368D+00 0.451D+00 Coeff: -0.559D-02 0.486D-01 0.138D+00 0.368D+00 0.451D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.27D-06 MaxDP=4.53D-04 DE=-2.46D-05 OVMax= 5.87D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.32D-06 CP: 1.00D+00 1.08D+00 5.35D-01 7.17D-01 5.90D-01 E= -3496.09897338683 Delta-E= -0.000003388168 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09897338683 IErMin= 6 ErrMin= 1.03D-05 ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 4.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.376D-03-0.320D-02 0.311D-01 0.111D+00 0.225D+00 0.636D+00 Coeff: -0.376D-03-0.320D-02 0.311D-01 0.111D+00 0.225D+00 0.636D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=6.39D-07 MaxDP=4.31D-05 DE=-3.39D-06 OVMax= 1.07D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.62D-07 CP: 1.00D+00 1.08D+00 5.43D-01 7.31D-01 6.27D-01 CP: 7.15D-01 E= -3496.09897353856 Delta-E= -0.000000151735 Rises=F Damp=F DIIS: error= 2.09D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09897353856 IErMin= 7 ErrMin= 2.09D-06 ErrMax= 2.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-08 BMatP= 1.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.302D-03-0.630D-02 0.363D-02 0.240D-01 0.756D-01 0.314D+00 Coeff-Com: 0.589D+00 Coeff: 0.302D-03-0.630D-02 0.363D-02 0.240D-01 0.756D-01 0.314D+00 Coeff: 0.589D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.95D-07 MaxDP=1.97D-05 DE=-1.52D-07 OVMax= 2.25D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 1.08D+00 5.42D-01 7.34D-01 6.33D-01 CP: 7.63D-01 7.06D-01 E= -3496.09897355042 Delta-E= -0.000000011856 Rises=F Damp=F DIIS: error= 1.52D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09897355042 IErMin= 8 ErrMin= 1.52D-06 ErrMax= 1.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-09 BMatP= 1.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-03-0.376D-02-0.148D-02 0.176D-02 0.214D-01 0.123D+00 Coeff-Com: 0.378D+00 0.482D+00 Coeff: 0.243D-03-0.376D-02-0.148D-02 0.176D-02 0.214D-01 0.123D+00 Coeff: 0.378D+00 0.482D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=7.99D-08 MaxDP=1.16D-05 DE=-1.19D-08 OVMax= 1.30D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.14D-08 CP: 1.00D+00 1.08D+00 5.42D-01 7.33D-01 6.37D-01 CP: 7.69D-01 7.81D-01 6.46D-01 E= -3496.09897355361 Delta-E= -0.000000003198 Rises=F Damp=F DIIS: error= 5.56D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09897355361 IErMin= 9 ErrMin= 5.56D-07 ErrMax= 5.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-10 BMatP= 4.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.973D-04-0.128D-02-0.137D-02-0.249D-02 0.180D-02 0.265D-01 Coeff-Com: 0.142D+00 0.291D+00 0.543D+00 Coeff: 0.973D-04-0.128D-02-0.137D-02-0.249D-02 0.180D-02 0.265D-01 Coeff: 0.142D+00 0.291D+00 0.543D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.68D-08 MaxDP=3.58D-06 DE=-3.20D-09 OVMax= 4.25D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.03D-08 CP: 1.00D+00 1.08D+00 5.42D-01 7.33D-01 6.37D-01 CP: 7.72D-01 7.92D-01 6.91D-01 7.12D-01 E= -3496.09897355430 Delta-E= -0.000000000689 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.09897355430 IErMin=10 ErrMin= 1.21D-07 ErrMax= 1.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-11 BMatP= 5.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-04-0.121D-03-0.499D-03-0.156D-02-0.207D-02-0.345D-02 Coeff-Com: 0.205D-01 0.850D-01 0.292D+00 0.610D+00 Coeff: 0.163D-04-0.121D-03-0.499D-03-0.156D-02-0.207D-02-0.345D-02 Coeff: 0.205D-01 0.850D-01 0.292D+00 0.610D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=6.69D-07 DE=-6.89D-10 OVMax= 1.25D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.17D-09 CP: 1.00D+00 1.08D+00 5.42D-01 7.34D-01 6.37D-01 CP: 7.72D-01 7.99D-01 7.14D-01 7.71D-01 7.24D-01 E= -3496.09897355455 Delta-E= -0.000000000246 Rises=F Damp=F DIIS: error= 3.89D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.09897355455 IErMin=11 ErrMin= 3.89D-08 ErrMax= 3.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-12 BMatP= 5.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-05 0.754D-04-0.128D-03-0.594D-03-0.137D-02-0.490D-02 Coeff-Com: -0.395D-02 0.169D-01 0.107D+00 0.341D+00 0.545D+00 Coeff: -0.148D-05 0.754D-04-0.128D-03-0.594D-03-0.137D-02-0.490D-02 Coeff: -0.395D-02 0.169D-01 0.107D+00 0.341D+00 0.545D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.22D-09 MaxDP=2.81D-07 DE=-2.46D-10 OVMax= 3.78D-07 SCF Done: E(RB3LYP) = -3496.09897355 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0075 KE= 3.470067668942D+03 PE=-2.665982413860D+04 EE= 1.044995449761D+04 Leave Link 502 at Thu Oct 23 12:35:21 2014, MaxMem= 1048576000 cpu: 2520.7 (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 12:35:22 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 12:35:22 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 12:36:51 2014, MaxMem= 1048576000 cpu: 708.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.72402088D-01-7.52860961D-03 1.22882117D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000670884 0.000783188 -0.000077080 2 6 -0.000852062 0.000766053 0.000421549 3 6 0.000017877 -0.000246943 0.000319750 4 6 0.000036277 0.000014204 -0.000386692 5 6 0.000077061 0.000155724 -0.000095639 6 1 0.000181573 -0.000108178 0.000004375 7 1 0.000093923 0.000168943 -0.000140790 8 1 0.000029358 -0.000172647 0.000023268 9 1 -0.000296902 0.000426972 0.000327687 10 8 0.000760567 -0.000496076 0.001048371 11 8 -0.000519842 -0.001645057 -0.000751392 12 8 0.000290825 0.000032336 0.000118013 13 1 -0.000027109 0.000298114 -0.000125024 14 8 0.000149973 -0.000132331 -0.000140483 15 1 0.000012199 -0.000157978 0.000052049 16 6 0.000297275 -0.001631876 0.000844913 17 8 -0.000086291 0.000362914 -0.000712775 18 8 -0.000836515 -0.000283580 0.000274063 19 6 -0.000264781 0.000339336 0.000074695 20 1 0.000176541 -0.000036565 -0.000046013 21 1 -0.000018529 0.000028409 0.000076280 22 1 0.000025230 0.000069640 0.000264772 23 6 -0.000144584 0.000230283 0.000436533 24 6 -0.000501494 0.000459781 -0.000218919 25 6 0.000024751 -0.000323316 0.000096885 26 6 0.000064869 0.000215583 -0.000082357 27 6 0.000234394 0.000490583 -0.000124281 28 1 0.000165680 0.000141227 0.000123522 29 1 0.000175673 -0.000366578 -0.000433217 30 1 0.000043554 -0.000087633 -0.000009926 31 1 0.000218009 0.000003176 -0.000030016 32 1 -0.000310674 0.000538437 -0.000268182 33 8 0.000151213 -0.000913943 -0.000393719 34 8 0.000465576 0.000697924 0.000593487 35 8 -0.000332517 0.000051442 -0.000344265 36 1 0.000058929 -0.000086976 0.000109554 37 8 0.000001973 0.000443102 0.000552362 38 1 0.000108344 -0.000075220 -0.000064613 39 6 -0.000272781 0.001131929 -0.000349829 40 8 0.000116107 -0.000180690 -0.000122604 41 8 0.000048309 -0.001398146 -0.000103871 42 6 0.000038022 -0.000009797 -0.000092769 43 6 0.000104652 0.000188068 -0.000055017 44 6 0.000040301 -0.000183133 0.000032205 45 6 0.000402533 0.000252709 -0.000247687 46 6 0.000159765 0.000144031 -0.000067748 47 1 -0.000005471 -0.000111982 -0.000049629 48 1 -0.000047401 -0.000025339 0.000014566 49 1 0.000055391 0.000063279 0.000206612 50 1 0.000222441 0.000234332 0.000059986 51 1 -0.000186243 0.000032535 -0.000284777 52 8 -0.000731874 -0.000381767 -0.000465860 53 8 -0.000070658 -0.000788831 0.000168034 54 8 -0.000304907 0.000002575 -0.000025842 55 1 0.000160350 0.000117920 0.000103888 56 8 -0.000270784 -0.000123629 0.000170790 57 1 0.000193621 -0.000055547 -0.000060195 58 6 -0.000262603 0.000356303 0.000044810 59 8 -0.000023474 -0.000422782 0.000172999 60 8 0.000167234 0.000055683 -0.000165863 61 6 0.000087330 -0.000012727 -0.000101844 62 1 0.000035319 -0.000018411 -0.000002902 63 1 -0.000051448 -0.000045292 -0.000250810 64 1 -0.000013408 -0.000048306 -0.000014789 65 6 -0.000295579 0.000053178 -0.000401009 66 6 0.000185185 -0.000048711 0.000047372 67 6 -0.000012753 -0.000088985 -0.000170985 68 6 -0.000109458 -0.000097575 0.000284785 69 6 0.000267051 0.000274765 -0.000003595 70 1 0.000100996 -0.000140384 -0.000061859 71 1 0.000035134 -0.000116400 0.000166070 72 1 -0.000004047 0.000094855 -0.000053116 73 1 0.000115657 -0.000011996 0.000020994 74 1 -0.000107019 0.000026039 0.000057802 75 8 0.000171126 0.000022872 -0.000322669 76 8 -0.000346277 0.000132412 -0.000231798 77 1 0.000083380 -0.000058552 -0.000037331 78 8 -0.000006480 0.000028045 0.000042537 79 1 0.000074608 0.000131399 0.000177066 80 8 0.000156413 -0.000047675 0.000101905 81 1 0.000516081 0.000033505 -0.000043736 82 6 -0.000613841 -0.000498860 0.001695861 83 8 0.000333252 0.000325134 -0.000412844 84 8 0.000115899 0.000405342 -0.000806963 85 6 -0.000044591 0.000012448 -0.000017027 86 1 0.000005051 -0.000011495 0.000001190 87 1 -0.000005013 -0.000009972 -0.000011432 88 1 -0.000027857 0.000011344 -0.000001078 89 6 -0.000000079 -0.000041731 -0.000008532 90 1 0.000021103 -0.000013008 0.000008470 91 1 0.000008358 0.000010208 0.000016267 92 1 -0.000016179 -0.000014950 -0.000013637 93 19 0.000810096 0.000913291 0.000148696 ------------------------------------------------------------------- Cartesian Forces: Max 0.001695861 RMS 0.000347939 Leave Link 716 at Thu Oct 23 12:36:51 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 0.007594384 RMS 0.000587272 Search for a local minimum. Step number 22 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .58727D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 DE= -2.54D-04 DEPred=-3.80D-04 R= 6.70D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 1.9440D+00 4.1242D-01 Trust test= 6.70D-01 RLast= 1.37D-01 DXMaxT set to 1.16D+00 ITU= 1 0 -1 1 0 1 1 1 1 1 1 1 0 0 -1 -1 0 -1 1 0 ITU= 1 0 Eigenvalues --- 0.00173 0.00310 0.00330 0.00439 0.00504 Eigenvalues --- 0.00563 0.00571 0.00662 0.00821 0.00891 Eigenvalues --- 0.00951 0.00956 0.01055 0.01151 0.01227 Eigenvalues --- 0.01231 0.01298 0.01327 0.01409 0.01474 Eigenvalues --- 0.01479 0.01504 0.01505 0.01509 0.01523 Eigenvalues --- 0.01543 0.01563 0.01594 0.01616 0.01629 Eigenvalues --- 0.01671 0.01713 0.01753 0.01834 0.01841 Eigenvalues --- 0.01906 0.02076 0.02218 0.02238 0.02269 Eigenvalues --- 0.02326 0.02468 0.02496 0.02636 0.02764 Eigenvalues --- 0.02931 0.02985 0.03147 0.03332 0.03408 Eigenvalues --- 0.03515 0.03793 0.04023 0.04122 0.04192 Eigenvalues --- 0.04311 0.04364 0.04453 0.04535 0.04584 Eigenvalues --- 0.04609 0.04800 0.04841 0.04923 0.04953 Eigenvalues --- 0.04981 0.05079 0.05131 0.05186 0.05238 Eigenvalues --- 0.05257 0.05296 0.05492 0.05527 0.05735 Eigenvalues --- 0.05753 0.05905 0.06021 0.06074 0.06235 Eigenvalues --- 0.06284 0.06376 0.06481 0.06504 0.06635 Eigenvalues --- 0.06725 0.06769 0.06972 0.07060 0.07067 Eigenvalues --- 0.07177 0.07289 0.07365 0.07394 0.07635 Eigenvalues --- 0.07785 0.07924 0.08024 0.08118 0.08177 Eigenvalues --- 0.08256 0.08369 0.08711 0.09184 0.09690 Eigenvalues --- 0.10211 0.10250 0.10296 0.10334 0.10362 Eigenvalues --- 0.10407 0.10650 0.10785 0.10808 0.10826 Eigenvalues --- 0.10897 0.11007 0.11240 0.11965 0.12524 Eigenvalues --- 0.12955 0.13210 0.13901 0.14236 0.14898 Eigenvalues --- 0.15377 0.15746 0.15894 0.15917 0.15942 Eigenvalues --- 0.15981 0.15988 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16004 0.16030 0.16044 0.16127 0.16181 Eigenvalues --- 0.16284 0.16774 0.16940 0.17207 0.17497 Eigenvalues --- 0.17932 0.18641 0.18738 0.19162 0.19405 Eigenvalues --- 0.19635 0.19836 0.20040 0.20093 0.20459 Eigenvalues --- 0.21464 0.22530 0.23074 0.23431 0.23980 Eigenvalues --- 0.24229 0.24510 0.24608 0.24859 0.24981 Eigenvalues --- 0.24987 0.24991 0.25006 0.25049 0.25534 Eigenvalues --- 0.25716 0.25913 0.25978 0.26218 0.26249 Eigenvalues --- 0.26567 0.26624 0.26651 0.26856 0.27117 Eigenvalues --- 0.27262 0.27660 0.27934 0.28321 0.29285 Eigenvalues --- 0.29595 0.30352 0.30864 0.30945 0.31198 Eigenvalues --- 0.31341 0.31449 0.31465 0.31485 0.31497 Eigenvalues --- 0.31538 0.31583 0.31627 0.31683 0.31734 Eigenvalues --- 0.31843 0.31889 0.31913 0.32028 0.32104 Eigenvalues --- 0.32645 0.33966 0.34109 0.34146 0.34228 Eigenvalues --- 0.34238 0.34240 0.34242 0.34246 0.34376 Eigenvalues --- 0.34427 0.34456 0.34460 0.35642 0.37928 Eigenvalues --- 0.38175 0.38879 0.39563 0.39829 0.39960 Eigenvalues --- 0.40784 0.41122 0.41797 0.41934 0.42349 Eigenvalues --- 0.42831 0.43129 0.43366 0.43371 0.43487 Eigenvalues --- 0.43668 0.43929 0.44098 0.44500 0.44711 Eigenvalues --- 0.45082 0.45489 0.45701 0.46402 0.46530 Eigenvalues --- 0.47666 0.48513 0.52391 0.53087 0.54211 Eigenvalues --- 0.55319 0.55653 0.56834 0.57393 0.57745 Eigenvalues --- 0.58015 0.58076 0.58123 0.58180 0.58207 Eigenvalues --- 0.69183 0.72619 0.92315 0.96959 0.98139 Eigenvalues --- 0.98653 1.22631 2.82823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.72326433D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 8.25D-04 SmlDif= 1.00D-05 RMS Error= 0.6678705523D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.60961 0.18732 0.13286 0.07340 -0.00318 Iteration 1 RMS(Cart)= 0.02357407 RMS(Int)= 0.00011698 Iteration 2 RMS(Cart)= 0.00025456 RMS(Int)= 0.00001087 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001087 ITry= 1 IFail=0 DXMaxC= 1.41D-01 DCOld= 1.00D+10 DXMaxT= 1.16D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53742 -0.00061 -0.00039 0.00056 0.00016 2.53758 R2 2.57617 0.00108 0.00080 -0.00164 -0.00084 2.57533 R3 2.83745 -0.00061 -0.00020 0.00018 -0.00001 2.83744 R4 2.89174 -0.00015 -0.00088 0.00051 -0.00037 2.89138 R5 2.06505 -0.00058 -0.00023 -0.00067 -0.00090 2.06415 R6 2.73934 0.00119 -0.00073 0.00192 0.00120 2.74053 R7 2.62178 0.00148 0.00065 -0.00059 0.00007 2.62185 R8 2.89288 -0.00074 -0.00038 -0.00037 -0.00074 2.89214 R9 2.07481 -0.00004 0.00002 -0.00032 -0.00031 2.07450 R10 2.66986 0.00014 0.00009 0.00013 0.00022 2.67008 R11 2.84962 -0.00091 -0.00016 0.00017 0.00002 2.84964 R12 2.07656 -0.00015 -0.00019 -0.00001 -0.00020 2.07635 R13 2.70227 0.00034 0.00064 -0.00078 -0.00014 2.70212 R14 2.04848 0.00007 0.00031 -0.00059 -0.00028 2.04820 R15 2.70740 0.00198 -0.00010 0.00160 0.00149 2.70889 R16 1.83516 0.00027 0.00030 -0.00016 0.00014 1.83529 R17 1.83308 0.00014 0.00017 -0.00002 0.00016 1.83324 R18 2.52236 -0.00013 -0.00009 -0.00014 -0.00022 2.52214 R19 2.30813 -0.00090 -0.00048 0.00070 0.00022 2.30835 R20 2.73042 0.00031 -0.00054 0.00204 0.00150 2.73192 R21 2.06455 -0.00004 0.00017 -0.00053 -0.00037 2.06419 R22 2.06152 0.00006 0.00008 -0.00016 -0.00008 2.06145 R23 2.06183 -0.00018 -0.00007 -0.00018 -0.00024 2.06159 R24 2.92315 0.00059 -0.00075 0.00180 0.00106 2.92421 R25 2.07788 -0.00005 0.00006 -0.00042 -0.00035 2.07753 R26 2.68283 -0.00006 -0.00025 -0.00033 -0.00057 2.68227 R27 2.90038 -0.00031 -0.00046 0.00035 -0.00013 2.90025 R28 2.94145 0.00075 0.00115 -0.00216 -0.00102 2.94043 R29 2.06701 -0.00006 0.00014 -0.00069 -0.00055 2.06647 R30 2.71034 -0.00098 0.00011 -0.00208 -0.00198 2.70836 R31 2.63807 0.00069 -0.00019 0.00108 0.00087 2.63895 R32 2.91951 -0.00001 -0.00013 0.00123 0.00109 2.92060 R33 2.07796 -0.00010 -0.00004 -0.00030 -0.00034 2.07762 R34 2.67149 0.00003 -0.00058 0.00149 0.00090 2.67240 R35 2.89786 -0.00020 -0.00090 0.00192 0.00101 2.89887 R36 2.08269 0.00000 -0.00015 0.00002 -0.00013 2.08256 R37 2.66986 -0.00035 0.00016 -0.00059 -0.00044 2.66942 R38 2.06352 -0.00011 -0.00005 -0.00026 -0.00031 2.06321 R39 5.82178 0.00051 -0.00646 0.01835 0.01192 5.83370 R40 2.72404 0.00054 -0.00035 0.00146 0.00111 2.72516 R41 6.10888 -0.00012 -0.00286 0.00581 0.00297 6.11185 R42 1.85435 0.00014 0.00026 -0.00023 0.00003 1.85438 R43 1.83557 0.00013 0.00016 -0.00004 0.00012 1.83569 R44 2.51403 -0.00015 -0.00055 0.00087 0.00032 2.51435 R45 2.30175 -0.00045 0.00017 -0.00058 -0.00043 2.30132 R46 2.73318 -0.00007 0.00025 -0.00035 -0.00010 2.73309 R47 5.25394 -0.00026 0.00236 0.00546 0.00782 5.26176 R48 2.90797 -0.00055 -0.00023 -0.00150 -0.00174 2.90623 R49 2.07877 0.00004 -0.00003 -0.00001 -0.00004 2.07873 R50 2.69245 -0.00034 -0.00075 0.00090 0.00015 2.69260 R51 2.88302 -0.00006 0.00023 -0.00031 -0.00008 2.88294 R52 2.90530 -0.00030 -0.00022 0.00009 -0.00013 2.90517 R53 2.06820 -0.00005 -0.00029 0.00022 -0.00007 2.06813 R54 2.73366 0.00014 0.00017 0.00027 0.00044 2.73410 R55 2.63746 0.00046 0.00026 -0.00048 -0.00022 2.63724 R56 2.94018 -0.00043 -0.00040 -0.00006 -0.00046 2.93972 R57 2.07841 0.00002 -0.00006 -0.00005 -0.00011 2.07830 R58 2.68222 -0.00013 -0.00006 0.00005 -0.00001 2.68221 R59 2.90783 0.00011 -0.00031 -0.00037 -0.00068 2.90715 R60 2.07474 -0.00016 -0.00022 -0.00001 -0.00023 2.07451 R61 2.69511 0.00021 0.00023 -0.00010 0.00013 2.69524 R62 2.05791 -0.00017 -0.00008 -0.00032 -0.00040 2.05751 R63 2.72424 0.00006 0.00024 -0.00024 0.00000 2.72424 R64 1.83899 0.00022 0.00022 -0.00004 0.00018 1.83917 R65 1.83361 0.00017 0.00018 -0.00001 0.00017 1.83378 R66 2.55183 -0.00031 -0.00042 0.00053 0.00010 2.55192 R67 2.28314 0.00008 0.00013 -0.00037 -0.00024 2.28291 R68 2.73977 -0.00011 0.00008 0.00001 0.00007 2.73984 R69 5.50754 0.00015 0.00524 -0.00055 0.00467 5.51221 R70 2.06043 0.00001 0.00004 -0.00005 -0.00001 2.06042 R71 2.06460 0.00003 -0.00004 0.00022 0.00017 2.06478 R72 2.05999 -0.00005 -0.00006 0.00000 -0.00006 2.05993 R73 6.72204 0.00021 -0.00805 0.01977 0.01174 6.73378 R74 2.89257 -0.00034 -0.00038 -0.00016 -0.00054 2.89203 R75 2.08156 -0.00010 -0.00014 -0.00002 -0.00016 2.08139 R76 2.68724 0.00023 -0.00026 0.00078 0.00052 2.68776 R77 2.89154 -0.00035 -0.00008 -0.00031 -0.00039 2.89115 R78 2.91160 -0.00036 -0.00038 -0.00019 -0.00057 2.91103 R79 2.06874 -0.00010 -0.00011 -0.00015 -0.00025 2.06849 R80 2.67445 -0.00003 0.00018 -0.00031 -0.00013 2.67432 R81 2.67360 -0.00021 -0.00039 0.00054 0.00015 2.67375 R82 2.91233 -0.00006 -0.00032 0.00057 0.00024 2.91257 R83 2.07035 -0.00014 -0.00027 0.00011 -0.00016 2.07019 R84 2.66407 0.00020 0.00044 -0.00059 -0.00015 2.66392 R85 2.91108 0.00009 0.00002 0.00021 0.00023 2.91131 R86 2.06982 -0.00003 -0.00022 0.00021 -0.00001 2.06980 R87 2.69150 -0.00055 0.00002 -0.00003 -0.00001 2.69149 R88 2.07065 -0.00008 -0.00026 0.00017 -0.00009 2.07056 R89 1.83424 0.00006 0.00013 -0.00001 0.00012 1.83436 R90 1.83833 0.00020 0.00022 -0.00006 0.00016 1.83849 R91 1.84679 0.00013 0.00005 0.00022 0.00027 1.84706 R92 2.51824 0.00010 -0.00037 0.00061 0.00024 2.51848 R93 2.29626 -0.00021 0.00014 -0.00042 -0.00029 2.29597 R94 2.72707 -0.00004 -0.00003 0.00030 0.00027 2.72734 R95 2.06478 0.00000 0.00000 -0.00004 -0.00003 2.06475 R96 2.05835 0.00000 -0.00002 0.00000 -0.00003 2.05832 R97 2.06451 0.00000 0.00001 -0.00005 -0.00003 2.06447 R98 2.06402 0.00000 -0.00005 0.00006 0.00002 2.06404 R99 2.05766 -0.00001 -0.00005 0.00004 0.00000 2.05765 R100 2.06375 -0.00001 -0.00003 0.00004 0.00001 2.06376 A1 2.17360 0.00047 -0.00017 0.00089 0.00072 2.17433 A2 2.18068 -0.00134 0.00166 -0.00209 -0.00043 2.18025 A3 1.92674 0.00086 -0.00172 0.00094 -0.00079 1.92595 A4 1.90543 0.00014 -0.00066 0.00060 -0.00007 1.90536 A5 1.94184 -0.00045 -0.00009 -0.00049 -0.00057 1.94126 A6 1.88768 -0.00313 -0.00087 0.00129 0.00043 1.88811 A7 1.89503 -0.00030 -0.00033 -0.00172 -0.00205 1.89299 A8 1.97934 0.00030 -0.00061 0.00009 -0.00052 1.97882 A9 1.85480 0.00349 0.00262 0.00020 0.00282 1.85762 A10 1.90528 0.00068 -0.00048 0.00048 0.00000 1.90528 A11 1.87486 -0.00018 -0.00007 -0.00008 -0.00015 1.87471 A12 1.94415 -0.00047 0.00005 -0.00153 -0.00148 1.94267 A13 1.89707 -0.00061 -0.00036 0.00056 0.00020 1.89727 A14 1.88146 0.00028 0.00027 -0.00023 0.00004 1.88150 A15 1.96017 0.00031 0.00055 0.00085 0.00140 1.96157 A16 1.91958 0.00022 0.00026 -0.00151 -0.00126 1.91833 A17 1.88258 -0.00003 -0.00049 0.00041 -0.00009 1.88249 A18 1.84586 -0.00020 0.00016 -0.00026 -0.00010 1.84575 A19 1.91277 -0.00005 0.00039 -0.00080 -0.00041 1.91237 A20 1.96253 -0.00005 -0.00031 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0.00000 0.00150 -0.00031 0.00118 -3.06532 D268 1.16608 -0.00007 -0.00037 0.00135 0.00097 1.16705 D269 -3.05035 -0.00002 0.00106 -0.00015 0.00091 -3.04944 D270 -1.01366 -0.00004 0.00109 -0.00018 0.00091 -1.01275 D271 -3.05909 0.00003 0.00054 0.00048 0.00102 -3.05807 D272 -0.99233 0.00009 0.00197 -0.00102 0.00096 -0.99138 D273 1.04436 0.00007 0.00201 -0.00105 0.00096 1.04532 D274 -0.83016 0.00003 0.00081 -0.00173 -0.00092 -0.83108 D275 1.33584 0.00000 0.00037 -0.00078 -0.00041 1.33544 D276 -2.86947 0.00007 0.00108 -0.00188 -0.00079 -2.87026 D277 -1.15418 -0.00003 -0.00131 -0.00051 -0.00183 -1.15600 D278 0.91835 -0.00003 -0.00133 0.00008 -0.00125 0.91710 D279 3.02349 -0.00009 -0.00126 -0.00079 -0.00205 3.02144 D280 3.05332 -0.00008 -0.00203 -0.00013 -0.00215 3.05117 D281 -1.15734 -0.00007 -0.00204 0.00047 -0.00157 -1.15891 D282 0.94780 -0.00013 -0.00197 -0.00041 -0.00237 0.94543 D283 1.03386 -0.00035 -0.00213 -0.00070 -0.00284 1.03102 D284 3.10639 -0.00034 -0.00215 -0.00011 -0.00226 3.10413 D285 -1.07166 -0.00041 -0.00207 -0.00098 -0.00306 -1.07472 D286 1.04168 -0.00012 -0.00082 -0.00195 -0.00276 1.03892 D287 -1.12770 -0.00011 0.00012 -0.00295 -0.00283 -1.13053 D288 3.11123 -0.00025 -0.00076 -0.00214 -0.00290 3.10833 D289 3.08839 0.00036 0.00474 -0.00506 -0.00032 3.08807 D290 0.01076 -0.00034 -0.00484 0.00686 0.00203 0.01279 D291 1.06778 0.00000 -0.00131 0.00272 0.00141 1.06920 D292 -3.13032 0.00001 -0.00113 0.00240 0.00127 -3.12905 D293 -1.04130 0.00002 -0.00110 0.00247 0.00137 -1.03994 Item Value Threshold Converged? Maximum Force 0.007594 0.000450 NO RMS Force 0.000587 0.000300 NO Maximum Displacement 0.141362 0.001800 NO RMS Displacement 0.023656 0.001200 NO Predicted change in Energy=-1.287525D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 12:36:51 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 -3.566562 -0.512629 1.871753 2 6 0 -4.367668 -0.861103 -0.364598 3 6 0 -5.731683 -1.163554 0.259131 4 6 0 -5.530783 -1.997754 1.526426 5 6 0 -4.456093 -1.378397 2.383975 6 1 0 -6.300516 -1.758317 -0.467368 7 1 0 -6.481282 -2.007627 2.077537 8 1 0 -4.398264 -1.646282 3.432617 9 1 0 -3.877127 -1.800996 -0.627450 10 8 0 -3.514811 -0.141317 0.561526 11 8 0 -4.565075 -0.020612 -1.450668 12 8 0 -6.403299 0.024259 0.625807 13 1 0 -6.464944 0.567382 -0.176960 14 8 0 -5.183417 -3.309832 1.076525 15 1 0 -5.064522 -3.881394 1.851310 16 6 0 -2.427445 0.100882 2.633687 17 8 0 -2.566631 0.437717 3.917617 18 8 0 -1.340197 0.258448 2.099656 19 6 0 -3.830841 0.732147 4.554050 20 1 0 -4.128202 -0.110594 5.182166 21 1 0 -3.643308 1.603425 5.183102 22 1 0 -4.608241 0.950137 3.820367 23 6 0 -2.559442 1.022248 -2.537894 24 6 0 -1.183775 -0.796127 -1.534557 25 6 0 -1.925968 -1.886734 -2.359714 26 6 0 -3.159179 -1.335884 -3.110961 27 6 0 -3.719565 0.000626 -2.608052 28 1 0 -2.356617 1.321695 -3.576081 29 1 0 -2.265808 -2.629259 -1.623568 30 1 0 -2.782308 -1.108594 -4.121311 31 1 0 -4.402621 0.368861 -3.376086 32 1 0 -1.555454 -0.843527 -0.507226 33 8 0 -1.330021 0.547788 -2.010552 34 8 0 0.191234 -0.997641 -1.397184 35 8 0 -1.141976 -2.529488 -3.345668 36 1 0 -0.397473 -2.994357 -2.906853 37 8 0 -4.220289 -2.266729 -3.165761 38 1 0 -3.887452 -3.059052 -3.618607 39 6 0 -2.939577 2.307754 -1.790615 40 8 0 -4.047914 2.836510 -2.302796 41 8 0 -2.282530 2.815180 -0.899624 42 6 0 1.902488 0.398711 -2.433594 43 6 0 2.811962 -0.647539 -0.422834 44 6 0 3.178629 -1.768316 -1.409171 45 6 0 2.059640 -2.053753 -2.451470 46 6 0 1.062875 -0.885337 -2.540537 47 1 0 2.764993 0.286949 -3.107112 48 1 0 3.350875 -2.670765 -0.804644 49 1 0 2.566651 -2.137463 -3.421553 50 1 0 0.501097 -0.910452 -3.472863 51 1 0 2.017725 -0.987403 0.249031 52 8 0 2.357369 0.551975 -1.092017 53 8 0 3.955125 -0.307101 0.301661 54 8 0 4.335773 -1.408655 -2.148264 55 1 0 4.989584 -1.079971 -1.506622 56 8 0 1.317687 -3.238278 -2.167523 57 1 0 1.873227 -4.006840 -2.373328 58 6 0 1.186154 1.652592 -2.925591 59 8 0 1.272801 2.684826 -2.059208 60 8 0 0.668967 1.709793 -4.015848 61 6 0 0.761664 3.957934 -2.528280 62 1 0 0.993199 4.089542 -3.585579 63 1 0 -0.319299 3.994416 -2.373259 64 1 0 1.259807 4.713018 -1.920043 65 6 0 4.990277 -0.493471 2.456285 66 6 0 6.180728 1.549973 2.237263 67 6 0 5.024111 2.238592 1.488243 68 6 0 3.683764 1.572795 1.856593 69 6 0 3.780417 0.044412 1.688797 70 1 0 4.819774 -0.312202 3.529228 71 1 0 5.194852 2.102934 0.414667 72 1 0 3.459390 1.784776 2.907492 73 1 0 2.871037 -0.436588 2.065908 74 1 0 7.144253 1.891022 1.845538 75 8 0 6.191291 0.147938 2.045058 76 8 0 6.026378 1.906073 3.597881 77 1 0 6.841987 1.679894 4.073152 78 8 0 5.034749 3.628500 1.723324 79 1 0 5.135363 3.743252 2.684166 80 8 0 2.594574 2.110207 1.112675 81 1 0 2.787742 1.959759 0.166418 82 6 0 5.120097 -2.007243 2.276472 83 8 0 6.366862 -2.435557 2.472118 84 8 0 4.165305 -2.724352 2.052202 85 6 0 6.559518 -3.863435 2.388419 86 1 0 6.293394 -4.223355 1.391699 87 1 0 7.618950 -4.022314 2.585274 88 1 0 5.944136 -4.373585 3.133097 89 6 0 -4.500652 4.083155 -1.726038 90 1 0 -3.741202 4.856771 -1.859260 91 1 0 -5.408889 4.337392 -2.270182 92 1 0 -4.708029 3.950233 -0.662084 93 19 0 -0.052259 1.712701 0.350711 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0759962 0.0338928 0.0327656 Leave Link 202 at Thu Oct 23 12:36:51 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9241.2487765163 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 12:36:51 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 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= 826 828 829 831 836 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 12:36:54 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 12:36:55 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_input0817-190058/Gau-87268.chk" B after Tr= 0.001615 -0.001690 -0.002023 Rot= 1.000000 -0.000407 -0.000053 -0.000213 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= -3495.86938193248 Leave Link 401 at Thu Oct 23 12:37:14 2014, MaxMem= 1048576000 cpu: 153.8 (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= -3496.09603956459 DIIS: error= 8.14D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09603956459 IErMin= 1 ErrMin= 8.14D-04 ErrMax= 8.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-03 BMatP= 1.63D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.14D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.902 Goal= None Shift= 0.000 RMSDP=7.77D-05 MaxDP=6.67D-03 OVMax= 7.79D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.77D-05 CP: 1.00D+00 E= -3496.09907123294 Delta-E= -0.003031668353 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09907123294 IErMin= 2 ErrMin= 1.30D-04 ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-05 BMatP= 1.63D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: -0.577D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.576D-01 0.106D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.58D-05 MaxDP=1.51D-03 DE=-3.03D-03 OVMax= 1.90D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.51D-05 CP: 1.00D+00 1.06D+00 E= -3496.09907306396 Delta-E= -0.000001831020 Rises=F Damp=F DIIS: error= 1.62D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.09907306396 IErMin= 2 ErrMin= 1.30D-04 ErrMax= 1.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-05 BMatP= 3.36D-05 IDIUse=3 WtCom= 4.40D-01 WtEn= 5.60D-01 Coeff-Com: -0.475D-01 0.635D+00 0.412D+00 Coeff-En: 0.000D+00 0.485D+00 0.515D+00 Coeff: -0.209D-01 0.551D+00 0.470D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=1.68D-03 DE=-1.83D-06 OVMax= 2.01D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.20D-06 CP: 1.00D+00 1.08D+00 3.73D-01 E= -3496.09910842167 Delta-E= -0.000035357711 Rises=F Damp=F DIIS: error= 8.70D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09910842167 IErMin= 4 ErrMin= 8.70D-05 ErrMax= 8.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-05 BMatP= 3.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-01 0.206D+00 0.320D+00 0.492D+00 Coeff: -0.182D-01 0.206D+00 0.320D+00 0.492D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.64D-06 MaxDP=7.02D-04 DE=-3.54D-05 OVMax= 9.85D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.92D-06 CP: 1.00D+00 1.08D+00 5.11D-01 5.60D-01 E= -3496.09911720258 Delta-E= -0.000008780911 Rises=F Damp=F DIIS: error= 1.89D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09911720258 IErMin= 5 ErrMin= 1.89D-05 ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-07 BMatP= 1.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.637D-02 0.628D-01 0.162D+00 0.319D+00 0.462D+00 Coeff: -0.637D-02 0.628D-01 0.162D+00 0.319D+00 0.462D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.85D-07 MaxDP=1.23D-04 DE=-8.78D-06 OVMax= 2.25D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.22D-07 CP: 1.00D+00 1.08D+00 5.24D-01 6.28D-01 6.19D-01 E= -3496.09911783037 Delta-E= -0.000000627793 Rises=F Damp=F DIIS: error= 3.45D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09911783037 IErMin= 6 ErrMin= 3.45D-06 ErrMax= 3.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-08 BMatP= 8.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.368D-03-0.126D-02 0.293D-01 0.773D-01 0.199D+00 0.696D+00 Coeff: -0.368D-03-0.126D-02 0.293D-01 0.773D-01 0.199D+00 0.696D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.45D-07 MaxDP=2.66D-05 DE=-6.28D-07 OVMax= 4.12D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.67D-07 CP: 1.00D+00 1.08D+00 5.29D-01 6.40D-01 6.58D-01 CP: 7.56D-01 E= -3496.09911785071 Delta-E= -0.000000020333 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09911785071 IErMin= 7 ErrMin= 1.19D-06 ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-09 BMatP= 2.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.375D-03-0.686D-02 0.164D-02 0.145D-01 0.696D-01 0.382D+00 Coeff-Com: 0.539D+00 Coeff: 0.375D-03-0.686D-02 0.164D-02 0.145D-01 0.696D-01 0.382D+00 Coeff: 0.539D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.46D-08 MaxDP=8.07D-06 DE=-2.03D-08 OVMax= 1.17D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.94D-08 CP: 1.00D+00 1.08D+00 5.28D-01 6.42D-01 6.66D-01 CP: 8.17D-01 6.27D-01 E= -3496.09911785441 Delta-E= -0.000000003703 Rises=F Damp=F DIIS: error= 6.89D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09911785441 IErMin= 8 ErrMin= 6.89D-07 ErrMax= 6.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-10 BMatP= 5.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-03-0.402D-02-0.218D-02 0.235D-03 0.202D-01 0.152D+00 Coeff-Com: 0.320D+00 0.514D+00 Coeff: 0.264D-03-0.402D-02-0.218D-02 0.235D-03 0.202D-01 0.152D+00 Coeff: 0.320D+00 0.514D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.32D-08 MaxDP=3.64D-06 DE=-3.70D-09 OVMax= 4.57D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.48D-08 CP: 1.00D+00 1.08D+00 5.28D-01 6.42D-01 6.69D-01 CP: 8.26D-01 6.85D-01 6.93D-01 E= -3496.09911785475 Delta-E= -0.000000000340 Rises=F Damp=F DIIS: error= 2.23D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09911785475 IErMin= 9 ErrMin= 2.23D-07 ErrMax= 2.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 7.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-03-0.133D-02-0.159D-02-0.228D-02 0.936D-03 0.308D-01 Coeff-Com: 0.113D+00 0.334D+00 0.527D+00 Coeff: 0.101D-03-0.133D-02-0.159D-02-0.228D-02 0.936D-03 0.308D-01 Coeff: 0.113D+00 0.334D+00 0.527D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=1.53D-06 DE=-3.40D-10 OVMax= 2.12D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 9.52D-09 CP: 1.00D+00 1.08D+00 5.28D-01 6.42D-01 6.69D-01 CP: 8.29D-01 7.00D-01 7.69D-01 6.52D-01 E= -3496.09911785514 Delta-E= -0.000000000389 Rises=F Damp=F DIIS: error= 7.52D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.09911785514 IErMin=10 ErrMin= 7.52D-08 ErrMax= 7.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 1.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-04-0.794D-04-0.495D-03-0.122D-02-0.249D-02-0.629D-02 Coeff-Com: 0.124D-01 0.104D+00 0.296D+00 0.599D+00 Coeff: 0.132D-04-0.794D-04-0.495D-03-0.122D-02-0.249D-02-0.629D-02 Coeff: 0.124D-01 0.104D+00 0.296D+00 0.599D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.75D-09 MaxDP=3.70D-07 DE=-3.89D-10 OVMax= 8.85D-07 SCF Done: E(RB3LYP) = -3496.09911786 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0075 KE= 3.470058881964D+03 PE=-2.665495976591D+04 EE= 1.044755298958D+04 Leave Link 502 at Thu Oct 23 12:41:59 2014, MaxMem= 1048576000 cpu: 2276.0 (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 12:42:00 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 12:42:00 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 12:43:29 2014, MaxMem= 1048576000 cpu: 711.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.78962656D-01 1.97587667D-02 1.24683603D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000531946 0.000276658 0.000236867 2 6 0.000090047 0.000414490 0.000137212 3 6 0.000164799 0.000092162 0.000087537 4 6 0.000175151 0.000171828 -0.000283002 5 6 0.000265739 0.000332318 -0.000067200 6 1 0.000020203 -0.000069178 -0.000035215 7 1 0.000009683 0.000067055 -0.000126223 8 1 -0.000030115 0.000044088 0.000382656 9 1 0.000142351 -0.000081830 -0.000090823 10 8 0.000323302 -0.000099303 0.000441366 11 8 -0.000325596 -0.000883508 -0.000416404 12 8 0.000011733 0.000024802 -0.000004077 13 1 -0.000042432 0.000217221 -0.000072232 14 8 0.000077984 -0.000168734 0.000008604 15 1 0.000017858 -0.000077018 -0.000002161 16 6 0.000595058 -0.001316992 0.000653905 17 8 -0.000328108 0.000361088 -0.000297350 18 8 -0.000430115 0.000376901 -0.000398952 19 6 0.000184392 -0.000081414 -0.000333219 20 1 0.000022312 -0.000147440 -0.000078242 21 1 -0.000070957 0.000072258 0.000037916 22 1 -0.000097063 -0.000037477 0.000109616 23 6 -0.000114984 0.000033439 0.000412456 24 6 -0.000411815 0.000119109 -0.000386220 25 6 0.000375173 -0.000218023 0.000021059 26 6 0.000079045 0.000218937 0.000232613 27 6 -0.000029862 0.000384654 0.000014890 28 1 -0.000002075 0.000184960 -0.000001801 29 1 -0.000229774 -0.000034408 0.000063705 30 1 0.000024238 0.000023156 0.000048164 31 1 0.000152176 -0.000036081 -0.000158868 32 1 -0.000430313 0.000364671 0.000047950 33 8 0.000212309 -0.000358623 -0.000309967 34 8 0.000318542 0.000754176 0.000303534 35 8 -0.000597253 0.000155126 -0.000342824 36 1 0.000002088 -0.000275393 0.000141834 37 8 -0.000146014 0.000076310 0.000249564 38 1 -0.000034850 -0.000019780 -0.000125226 39 6 -0.000503428 0.000654032 -0.000446887 40 8 0.000234662 -0.000177420 -0.000006406 41 8 0.000254195 -0.001130275 0.000160390 42 6 0.000163752 0.000089623 0.000298844 43 6 0.000072512 0.000105292 0.000230181 44 6 0.000059310 -0.000128986 -0.000030721 45 6 0.000392569 0.000417998 -0.000117997 46 6 -0.000045996 -0.000223591 -0.000173521 47 1 0.000017666 -0.000026917 -0.000060501 48 1 -0.000020081 0.000004297 0.000033091 49 1 -0.000010535 0.000014141 0.000102091 50 1 0.000052696 0.000177596 0.000025904 51 1 -0.000038573 0.000041978 -0.000141762 52 8 -0.000543888 -0.000111802 -0.000500744 53 8 0.000032657 -0.000239668 0.000130118 54 8 -0.000126487 -0.000012043 -0.000007163 55 1 0.000088993 0.000065519 0.000038431 56 8 -0.000029109 -0.000204027 0.000130367 57 1 0.000073518 -0.000069567 0.000012289 58 6 -0.000074755 0.000240106 0.000010457 59 8 -0.000117973 -0.000397797 0.000270237 60 8 0.000024361 0.000005318 -0.000186618 61 6 0.000041138 -0.000032390 -0.000056270 62 1 0.000038057 0.000009960 0.000019798 63 1 -0.000041062 -0.000014646 -0.000254976 64 1 -0.000017003 -0.000036882 0.000006687 65 6 -0.000257070 0.000048361 -0.000519656 66 6 -0.000038290 -0.000095142 0.000152498 67 6 0.000003114 -0.000130510 -0.000124844 68 6 0.000034132 -0.000014915 0.000070770 69 6 0.000152488 0.000061282 -0.000137158 70 1 0.000115718 -0.000165221 -0.000017987 71 1 0.000056224 -0.000103127 0.000072996 72 1 -0.000023685 0.000107046 -0.000061541 73 1 0.000019934 0.000022760 0.000057432 74 1 -0.000033129 0.000047353 0.000051854 75 8 0.000180146 -0.000063985 -0.000241728 76 8 -0.000109240 0.000166746 -0.000221164 77 1 0.000025549 -0.000050331 -0.000024373 78 8 -0.000068948 0.000094671 0.000078045 79 1 0.000069113 0.000080440 0.000094195 80 8 0.000157479 -0.000081801 0.000031115 81 1 0.000117560 -0.000052281 0.000137051 82 6 -0.000550335 -0.000350642 0.001951922 83 8 0.000294919 0.000164952 -0.000510673 84 8 0.000105456 0.000165990 -0.000797317 85 6 -0.000016588 0.000079577 -0.000031374 86 1 0.000005973 -0.000024573 -0.000000622 87 1 0.000003489 -0.000015156 -0.000012688 88 1 -0.000027751 0.000003299 0.000003724 89 6 -0.000012833 0.000001118 -0.000023681 90 1 0.000006488 -0.000011290 0.000006700 91 1 0.000006407 0.000002683 0.000011660 92 1 -0.000018312 -0.000014989 -0.000001858 93 19 0.000413887 0.000247634 0.000419945 ------------------------------------------------------------------- Cartesian Forces: Max 0.001951922 RMS 0.000268505 Leave Link 716 at Thu Oct 23 12:43:29 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 0.000850643 RMS 0.000179580 Search for a local minimum. Step number 23 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17958D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 DE= -1.44D-04 DEPred=-1.29D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 1.9440D+00 4.1044D-01 Trust test= 1.12D+00 RLast= 1.37D-01 DXMaxT set to 1.16D+00 ITU= 1 1 0 -1 1 0 1 1 1 1 1 1 1 0 0 -1 -1 0 -1 1 ITU= 0 1 0 Eigenvalues --- 0.00174 0.00248 0.00329 0.00420 0.00504 Eigenvalues --- 0.00558 0.00611 0.00666 0.00836 0.00893 Eigenvalues --- 0.00950 0.00954 0.01041 0.01116 0.01212 Eigenvalues --- 0.01245 0.01303 0.01332 0.01409 0.01474 Eigenvalues --- 0.01476 0.01505 0.01505 0.01509 0.01523 Eigenvalues --- 0.01561 0.01576 0.01591 0.01617 0.01655 Eigenvalues --- 0.01682 0.01713 0.01759 0.01834 0.01839 Eigenvalues --- 0.01960 0.02082 0.02213 0.02230 0.02249 Eigenvalues --- 0.02328 0.02488 0.02536 0.02685 0.02764 Eigenvalues --- 0.02952 0.03030 0.03158 0.03329 0.03420 Eigenvalues --- 0.03519 0.03792 0.04005 0.04126 0.04199 Eigenvalues --- 0.04301 0.04343 0.04474 0.04535 0.04586 Eigenvalues --- 0.04616 0.04796 0.04850 0.04921 0.04955 Eigenvalues --- 0.04999 0.05121 0.05132 0.05189 0.05243 Eigenvalues --- 0.05259 0.05298 0.05499 0.05530 0.05737 Eigenvalues --- 0.05819 0.05936 0.06064 0.06190 0.06238 Eigenvalues --- 0.06330 0.06404 0.06464 0.06492 0.06650 Eigenvalues --- 0.06724 0.06789 0.06986 0.07045 0.07070 Eigenvalues --- 0.07179 0.07276 0.07347 0.07418 0.07653 Eigenvalues --- 0.07782 0.07997 0.08094 0.08140 0.08172 Eigenvalues --- 0.08271 0.08322 0.08769 0.09180 0.09689 Eigenvalues --- 0.10206 0.10270 0.10294 0.10345 0.10366 Eigenvalues --- 0.10418 0.10739 0.10786 0.10807 0.10846 Eigenvalues --- 0.10901 0.11017 0.11234 0.11899 0.12628 Eigenvalues --- 0.13005 0.13180 0.13883 0.14249 0.14894 Eigenvalues --- 0.15382 0.15747 0.15896 0.15910 0.15950 Eigenvalues --- 0.15981 0.15988 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16010 0.16030 0.16054 0.16110 0.16182 Eigenvalues --- 0.16302 0.16765 0.16983 0.17237 0.17492 Eigenvalues --- 0.17936 0.18658 0.18726 0.19137 0.19428 Eigenvalues --- 0.19642 0.19925 0.20030 0.20161 0.20774 Eigenvalues --- 0.21718 0.22277 0.23067 0.23532 0.23959 Eigenvalues --- 0.24242 0.24519 0.24612 0.24877 0.24982 Eigenvalues --- 0.24987 0.25006 0.25015 0.25168 0.25528 Eigenvalues --- 0.25701 0.25815 0.25967 0.26222 0.26331 Eigenvalues --- 0.26591 0.26635 0.26791 0.26837 0.27088 Eigenvalues --- 0.27225 0.27689 0.28122 0.28361 0.29284 Eigenvalues --- 0.29709 0.30376 0.30891 0.30946 0.31199 Eigenvalues --- 0.31342 0.31448 0.31467 0.31486 0.31505 Eigenvalues --- 0.31559 0.31591 0.31624 0.31690 0.31740 Eigenvalues --- 0.31843 0.31894 0.31913 0.32027 0.32104 Eigenvalues --- 0.32527 0.33967 0.34108 0.34153 0.34228 Eigenvalues --- 0.34238 0.34241 0.34242 0.34246 0.34376 Eigenvalues --- 0.34435 0.34456 0.34460 0.35746 0.37914 Eigenvalues --- 0.38178 0.38979 0.39206 0.39830 0.39950 Eigenvalues --- 0.40796 0.41198 0.41809 0.41861 0.42403 Eigenvalues --- 0.42795 0.43285 0.43364 0.43389 0.43481 Eigenvalues --- 0.43649 0.44008 0.44128 0.44370 0.44722 Eigenvalues --- 0.45471 0.45639 0.45722 0.46117 0.46642 Eigenvalues --- 0.48107 0.48542 0.52464 0.53055 0.54180 Eigenvalues --- 0.55329 0.56127 0.57165 0.57737 0.58014 Eigenvalues --- 0.58074 0.58119 0.58172 0.58206 0.59029 Eigenvalues --- 0.69880 0.75558 0.92300 0.96942 0.98194 Eigenvalues --- 0.98667 1.20350 2.80822 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-4.25484828D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.01D-05 SmlDif= 1.00D-05 RMS Error= 0.5848146701D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.08999 -0.07170 -0.02249 -0.03152 0.03572 Iteration 1 RMS(Cart)= 0.02490605 RMS(Int)= 0.00014248 Iteration 2 RMS(Cart)= 0.00031918 RMS(Int)= 0.00002713 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002713 ITry= 1 IFail=0 DXMaxC= 1.38D-01 DCOld= 1.00D+10 DXMaxT= 1.16D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53758 -0.00053 0.00002 0.00033 0.00035 2.53793 R2 2.57533 0.00004 -0.00008 -0.00209 -0.00217 2.57316 R3 2.83744 -0.00057 0.00001 -0.00083 -0.00082 2.83662 R4 2.89138 -0.00036 -0.00004 -0.00040 -0.00044 2.89093 R5 2.06415 0.00016 -0.00015 0.00006 -0.00009 2.06406 R6 2.74053 0.00027 0.00017 0.00276 0.00293 2.74346 R7 2.62185 0.00015 0.00011 -0.00120 -0.00109 2.62076 R8 2.89214 -0.00005 -0.00015 -0.00064 -0.00080 2.89134 R9 2.07450 0.00005 -0.00004 -0.00029 -0.00033 2.07417 R10 2.67008 0.00019 0.00000 0.00062 0.00062 2.67070 R11 2.84964 -0.00003 -0.00001 0.00017 0.00016 2.84980 R12 2.07635 -0.00007 -0.00002 -0.00012 -0.00015 2.07621 R13 2.70212 0.00025 0.00000 -0.00061 -0.00061 2.70152 R14 2.04820 0.00036 -0.00004 0.00003 -0.00001 2.04819 R15 2.70889 -0.00022 0.00020 0.00083 0.00104 2.70993 R16 1.83529 0.00018 0.00001 0.00009 0.00010 1.83539 R17 1.83324 0.00005 0.00001 0.00008 0.00009 1.83333 R18 2.52214 -0.00047 -0.00010 -0.00076 -0.00086 2.52128 R19 2.30835 -0.00016 0.00007 0.00071 0.00079 2.30914 R20 2.73192 -0.00019 0.00005 0.00243 0.00248 2.73440 R21 2.06419 0.00006 -0.00004 -0.00047 -0.00051 2.06368 R22 2.06145 0.00007 -0.00002 0.00000 -0.00002 2.06143 R23 2.06159 -0.00001 0.00000 -0.00042 -0.00042 2.06117 R24 2.92421 -0.00024 0.00000 0.00165 0.00163 2.92584 R25 2.07753 0.00005 -0.00002 -0.00039 -0.00041 2.07712 R26 2.68227 0.00014 -0.00009 -0.00031 -0.00035 2.68192 R27 2.90025 -0.00039 -0.00004 -0.00043 -0.00044 2.89981 R28 2.94043 0.00055 -0.00006 -0.00237 -0.00242 2.93801 R29 2.06647 0.00022 0.00004 0.00010 0.00014 2.06661 R30 2.70836 -0.00012 -0.00033 -0.00198 -0.00225 2.70611 R31 2.63895 0.00075 0.00022 0.00095 0.00122 2.64016 R32 2.92060 -0.00029 0.00028 0.00017 0.00044 2.92105 R33 2.07762 0.00014 -0.00003 0.00014 0.00011 2.07773 R34 2.67240 -0.00013 0.00007 0.00186 0.00193 2.67433 R35 2.89887 -0.00066 0.00019 0.00018 0.00036 2.89923 R36 2.08256 -0.00003 -0.00003 -0.00011 -0.00014 2.08242 R37 2.66942 0.00010 0.00000 -0.00048 -0.00048 2.66894 R38 2.06321 0.00000 -0.00002 -0.00028 -0.00030 2.06291 R39 5.83370 0.00011 -0.00035 0.02158 0.02125 5.85495 R40 2.72516 0.00022 0.00030 0.00137 0.00168 2.72684 R41 6.11185 -0.00008 -0.00085 0.00461 0.00371 6.11556 R42 1.85438 0.00020 -0.00001 0.00001 0.00000 1.85439 R43 1.83569 0.00007 -0.00001 0.00013 0.00013 1.83581 R44 2.51435 -0.00025 0.00001 0.00065 0.00066 2.51501 R45 2.30132 -0.00013 -0.00007 -0.00056 -0.00064 2.30068 R46 2.73309 -0.00003 0.00000 -0.00037 -0.00037 2.73272 R47 5.26176 -0.00024 0.00005 -0.00381 -0.00380 5.25796 R48 2.90623 -0.00015 -0.00019 -0.00181 -0.00199 2.90424 R49 2.07873 0.00005 0.00002 -0.00002 0.00000 2.07873 R50 2.69260 -0.00024 -0.00004 0.00083 0.00078 2.69338 R51 2.88294 -0.00011 0.00002 -0.00054 -0.00052 2.88242 R52 2.90517 -0.00011 -0.00001 0.00017 0.00016 2.90533 R53 2.06813 -0.00007 -0.00001 -0.00001 -0.00002 2.06810 R54 2.73410 0.00024 0.00000 0.00104 0.00104 2.73514 R55 2.63724 0.00021 -0.00007 -0.00055 -0.00062 2.63662 R56 2.93972 -0.00015 -0.00003 -0.00025 -0.00028 2.93944 R57 2.07830 0.00001 0.00002 -0.00023 -0.00022 2.07808 R58 2.68221 -0.00003 -0.00003 0.00028 0.00026 2.68247 R59 2.90715 0.00022 -0.00003 -0.00055 -0.00058 2.90657 R60 2.07451 -0.00010 -0.00001 -0.00024 -0.00026 2.07425 R61 2.69524 0.00023 0.00002 0.00030 0.00032 2.69557 R62 2.05751 -0.00005 -0.00006 -0.00029 -0.00034 2.05717 R63 2.72424 -0.00004 0.00001 -0.00063 -0.00061 2.72363 R64 1.83917 0.00011 0.00002 0.00009 0.00011 1.83928 R65 1.83378 0.00010 0.00002 0.00011 0.00013 1.83391 R66 2.55192 -0.00021 -0.00005 0.00044 0.00040 2.55233 R67 2.28291 0.00016 -0.00001 -0.00037 -0.00037 2.28253 R68 2.73984 -0.00007 0.00004 0.00019 0.00025 2.74009 R69 5.51221 -0.00005 0.00300 -0.01679 -0.01380 5.49841 R70 2.06042 -0.00001 0.00001 -0.00014 -0.00013 2.06028 R71 2.06478 -0.00002 -0.00001 0.00020 0.00021 2.06499 R72 2.05993 -0.00003 -0.00002 -0.00004 -0.00005 2.05988 R73 6.73378 0.00015 0.00001 0.03153 0.03151 6.76529 R74 2.89203 -0.00013 -0.00007 -0.00035 -0.00042 2.89161 R75 2.08139 -0.00006 -0.00001 -0.00015 -0.00016 2.08123 R76 2.68776 0.00017 0.00014 0.00099 0.00113 2.68889 R77 2.89115 -0.00015 -0.00006 -0.00034 -0.00040 2.89075 R78 2.91103 -0.00019 -0.00005 -0.00038 -0.00043 2.91060 R79 2.06849 -0.00003 -0.00002 -0.00026 -0.00028 2.06821 R80 2.67432 0.00008 -0.00006 0.00010 0.00005 2.67436 R81 2.67375 -0.00020 0.00005 0.00041 0.00046 2.67422 R82 2.91257 -0.00006 0.00005 0.00032 0.00037 2.91294 R83 2.07019 -0.00005 0.00000 0.00010 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0.00480 0.00463 3.10875 D285 -1.07472 -0.00009 -0.00036 0.00487 0.00450 -1.07022 D286 1.03892 0.00000 -0.00090 0.00318 0.00227 1.04119 D287 -1.13053 0.00004 -0.00105 0.00392 0.00288 -1.12766 D288 3.10833 -0.00004 -0.00098 0.00379 0.00281 3.11114 D289 3.08807 0.00041 0.00024 0.02019 0.02040 3.10847 D290 0.01279 -0.00036 -0.00001 -0.01544 -0.01543 -0.00264 D291 1.06920 0.00000 -0.00008 0.00440 0.00432 1.07351 D292 -3.12905 0.00000 -0.00009 0.00397 0.00388 -3.12517 D293 -1.03994 0.00001 -0.00009 0.00412 0.00403 -1.03591 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.137972 0.001800 NO RMS Displacement 0.024886 0.001200 NO Predicted change in Energy=-9.936939D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 12:43:30 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 -3.571952 -0.494917 1.866732 2 6 0 -4.361000 -0.866433 -0.369833 3 6 0 -5.719635 -1.190201 0.254362 4 6 0 -5.505142 -2.019908 1.521870 5 6 0 -4.444881 -1.376985 2.380190 6 1 0 -6.278845 -1.794208 -0.471718 7 1 0 -6.456130 -2.047078 2.071402 8 1 0 -4.382968 -1.641028 3.429564 9 1 0 -3.852245 -1.798009 -0.627421 10 8 0 -3.521409 -0.128239 0.556347 11 8 0 -4.573435 -0.036548 -1.460480 12 8 0 -6.408619 -0.011730 0.620225 13 1 0 -6.481081 0.528637 -0.183563 14 8 0 -5.131487 -3.324840 1.073279 15 1 0 -5.009078 -3.895734 1.848070 16 6 0 -2.445154 0.137635 2.630554 17 8 0 -2.591889 0.479998 3.911708 18 8 0 -1.356687 0.302928 2.100400 19 6 0 -3.862157 0.755588 4.547497 20 1 0 -4.133606 -0.082803 5.192471 21 1 0 -3.693352 1.642795 5.159333 22 1 0 -4.647004 0.939673 3.812783 23 6 0 -2.563118 1.024342 -2.536345 24 6 0 -1.181674 -0.789769 -1.543610 25 6 0 -1.920678 -1.884509 -2.363729 26 6 0 -3.154622 -1.336712 -3.116489 27 6 0 -3.719471 -0.002454 -2.612014 28 1 0 -2.373824 1.338116 -3.572625 29 1 0 -2.258269 -2.626628 -1.626054 30 1 0 -2.777669 -1.109806 -4.126813 31 1 0 -4.400298 0.366935 -3.381245 32 1 0 -1.556132 -0.830874 -0.516939 33 8 0 -1.324684 0.548711 -2.032150 34 8 0 0.193893 -0.989432 -1.402614 35 8 0 -1.134317 -2.528839 -3.348232 36 1 0 -0.399101 -3.002569 -2.903277 37 8 0 -4.215235 -2.267728 -3.171447 38 1 0 -3.879262 -3.064134 -3.614861 39 6 0 -2.941041 2.298197 -1.768747 40 8 0 -4.053614 2.831816 -2.267428 41 8 0 -2.281677 2.791463 -0.872001 42 6 0 1.905988 0.407746 -2.436232 43 6 0 2.808334 -0.642658 -0.424993 44 6 0 3.176615 -1.762988 -1.411369 45 6 0 2.062535 -2.043637 -2.459984 46 6 0 1.066443 -0.874835 -2.546168 47 1 0 2.770024 0.295441 -3.107696 48 1 0 3.343812 -2.666683 -0.807493 49 1 0 2.574415 -2.121657 -3.427827 50 1 0 0.505311 -0.895649 -3.478777 51 1 0 2.010882 -0.982280 0.243157 52 8 0 2.358276 0.559770 -1.093202 53 8 0 3.950843 -0.307720 0.302460 54 8 0 4.338108 -1.404646 -2.144515 55 1 0 4.989641 -1.078847 -1.499004 56 8 0 1.320565 -3.230768 -2.186287 57 1 0 1.875723 -3.996537 -2.403543 58 6 0 1.191644 1.661026 -2.931792 59 8 0 1.264887 2.692508 -2.062949 60 8 0 0.687748 1.718652 -4.028015 61 6 0 0.755802 3.963793 -2.539548 62 1 0 0.988115 4.089109 -3.597368 63 1 0 -0.325444 4.001550 -2.386011 64 1 0 1.253688 4.721831 -1.934836 65 6 0 4.977078 -0.492625 2.460674 66 6 0 6.196443 1.530839 2.220914 67 6 0 5.046971 2.229531 1.470694 68 6 0 3.698976 1.583363 1.846840 69 6 0 3.775404 0.053550 1.686656 70 1 0 4.811758 -0.295043 3.531460 71 1 0 5.212533 2.084092 0.397538 72 1 0 3.480328 1.803198 2.897395 73 1 0 2.859016 -0.414012 2.063987 74 1 0 7.163469 1.855600 1.824413 75 8 0 6.186551 0.127347 2.039427 76 8 0 6.050497 1.899123 3.579468 77 1 0 6.865467 1.667809 4.053458 78 8 0 5.076208 3.620537 1.696325 79 1 0 5.180707 3.740794 2.656147 80 8 0 2.615452 2.131797 1.103108 81 1 0 2.803388 1.971756 0.157317 82 6 0 5.089076 -2.009815 2.300562 83 8 0 6.329887 -2.448219 2.513399 84 8 0 4.135763 -2.716713 2.041624 85 6 0 6.513846 -3.877100 2.423780 86 1 0 6.265291 -4.228124 1.419404 87 1 0 7.568002 -4.045014 2.640442 88 1 0 5.880060 -4.387640 3.152553 89 6 0 -4.508361 4.066325 -1.667116 90 1 0 -3.750666 4.843987 -1.786248 91 1 0 -5.417571 4.329011 -2.205616 92 1 0 -4.714811 3.913213 -0.605667 93 19 0 -0.026903 1.718609 0.355470 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0759460 0.0339224 0.0327944 Leave Link 202 at Thu Oct 23 12:43:30 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 9242.3025234384 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 12:43:30 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 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= 826 827 829 831 836 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 12:43:33 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 12:43:33 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_input0817-190058/Gau-87268.chk" B after Tr= 0.002233 0.002352 -0.001458 Rot= 1.000000 0.000140 0.000074 0.000138 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= -3495.86968258503 Leave Link 401 at Thu Oct 23 12:43:52 2014, MaxMem= 1048576000 cpu: 153.8 (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= -3496.09557719906 DIIS: error= 6.26D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09557719906 IErMin= 1 ErrMin= 6.26D-04 ErrMax= 6.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-03 BMatP= 1.89D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.26D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.902 Goal= None Shift= 0.000 RMSDP=8.75D-05 MaxDP=7.72D-03 OVMax= 7.97D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.75D-05 CP: 1.00D+00 E= -3496.09910638643 Delta-E= -0.003529187374 Rises=F Damp=F DIIS: error= 7.92D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09910638643 IErMin= 2 ErrMin= 7.92D-05 ErrMax= 7.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-05 BMatP= 1.89D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.566D-01 0.106D+01 Coeff: -0.566D-01 0.106D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.76D-05 MaxDP=9.78D-04 DE=-3.53D-03 OVMax= 1.41D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.67D-05 CP: 1.00D+00 1.07D+00 E= -3496.09910879159 Delta-E= -0.000002405159 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.09910879159 IErMin= 2 ErrMin= 7.92D-05 ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-05 BMatP= 4.13D-05 IDIUse=3 WtCom= 4.69D-01 WtEn= 5.31D-01 Coeff-Com: -0.481D-01 0.634D+00 0.414D+00 Coeff-En: 0.000D+00 0.484D+00 0.516D+00 Coeff: -0.226D-01 0.554D+00 0.468D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=9.91D-04 DE=-2.41D-06 OVMax= 1.21D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.40D-06 CP: 1.00D+00 1.08D+00 3.92D-01 E= -3496.09915358974 Delta-E= -0.000044798147 Rises=F Damp=F DIIS: error= 7.57D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09915358974 IErMin= 4 ErrMin= 7.57D-05 ErrMax= 7.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 4.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-01 0.200D+00 0.302D+00 0.516D+00 Coeff: -0.177D-01 0.200D+00 0.302D+00 0.516D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.58D-06 MaxDP=5.09D-04 DE=-4.48D-05 OVMax= 5.82D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.09D-06 CP: 1.00D+00 1.08D+00 5.13D-01 6.17D-01 E= -3496.09916119138 Delta-E= -0.000007601640 Rises=F Damp=F DIIS: error= 2.31D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09916119138 IErMin= 5 ErrMin= 2.31D-05 ErrMax= 2.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 1.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.606D-02 0.581D-01 0.156D+00 0.354D+00 0.438D+00 Coeff: -0.606D-02 0.581D-01 0.156D+00 0.354D+00 0.438D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=1.54D-04 DE=-7.60D-06 OVMax= 1.66D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.13D-07 CP: 1.00D+00 1.09D+00 5.23D-01 6.91D-01 5.84D-01 E= -3496.09916210112 Delta-E= -0.000000909744 Rises=F Damp=F DIIS: error= 3.01D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09916210112 IErMin= 6 ErrMin= 3.01D-06 ErrMax= 3.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-08 BMatP= 1.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-03-0.979D-03 0.324D-01 0.961D-01 0.196D+00 0.677D+00 Coeff: -0.427D-03-0.979D-03 0.324D-01 0.961D-01 0.196D+00 0.677D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.93D-07 MaxDP=2.00D-05 DE=-9.10D-07 OVMax= 3.37D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.88D-07 CP: 1.00D+00 1.09D+00 5.30D-01 7.03D-01 6.18D-01 CP: 7.33D-01 E= -3496.09916212835 Delta-E= -0.000000027221 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09916212835 IErMin= 7 ErrMin= 1.26D-06 ErrMax= 1.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-09 BMatP= 3.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.368D-03-0.679D-02 0.235D-02 0.182D-01 0.636D-01 0.365D+00 Coeff-Com: 0.557D+00 Coeff: 0.368D-03-0.679D-02 0.235D-02 0.182D-01 0.636D-01 0.365D+00 Coeff: 0.557D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=1.17D-05 DE=-2.72D-08 OVMax= 1.79D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.87D-08 CP: 1.00D+00 1.09D+00 5.29D-01 7.05D-01 6.28D-01 CP: 7.91D-01 6.55D-01 E= -3496.09916213260 Delta-E= -0.000000004251 Rises=F Damp=F DIIS: error= 5.89D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09916213260 IErMin= 8 ErrMin= 5.89D-07 ErrMax= 5.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 6.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-03-0.424D-02-0.208D-02 0.970D-03 0.182D-01 0.155D+00 Coeff-Com: 0.350D+00 0.483D+00 Coeff: 0.278D-03-0.424D-02-0.208D-02 0.970D-03 0.182D-01 0.155D+00 Coeff: 0.350D+00 0.483D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.85D-08 MaxDP=4.76D-06 DE=-4.25D-09 OVMax= 8.88D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.76D-08 CP: 1.00D+00 1.09D+00 5.29D-01 7.06D-01 6.29D-01 CP: 8.02D-01 7.12D-01 6.65D-01 E= -3496.09916213362 Delta-E= -0.000000001024 Rises=F Damp=F DIIS: error= 2.05D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09916213362 IErMin= 9 ErrMin= 2.05D-07 ErrMax= 2.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-10 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.984D-04-0.130D-02-0.151D-02-0.230D-02 0.109D-03 0.289D-01 Coeff-Com: 0.113D+00 0.289D+00 0.574D+00 Coeff: 0.984D-04-0.130D-02-0.151D-02-0.230D-02 0.109D-03 0.289D-01 Coeff: 0.113D+00 0.289D+00 0.574D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=1.94D-06 DE=-1.02D-09 OVMax= 2.20D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.03D-08 CP: 1.00D+00 1.09D+00 5.29D-01 7.06D-01 6.30D-01 CP: 8.05D-01 7.28D-01 7.27D-01 7.24D-01 E= -3496.09916213332 Delta-E= 0.000000000302 Rises=F Damp=F DIIS: error= 5.93D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -3496.09916213362 IErMin=10 ErrMin= 5.93D-08 ErrMax= 5.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-11 BMatP= 1.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-04-0.114D-03-0.514D-03-0.134D-02-0.230D-02-0.439D-02 Coeff-Com: 0.162D-01 0.939D-01 0.316D+00 0.583D+00 Coeff: 0.151D-04-0.114D-03-0.514D-03-0.134D-02-0.230D-02-0.439D-02 Coeff: 0.162D-01 0.939D-01 0.316D+00 0.583D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.32D-09 MaxDP=3.53D-07 DE= 3.02D-10 OVMax= 9.66D-07 SCF Done: E(RB3LYP) = -3496.09916213 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0075 KE= 3.470064516797D+03 PE=-2.665710269866D+04 EE= 1.044863649629D+04 Leave Link 502 at Thu Oct 23 12:48:40 2014, MaxMem= 1048576000 cpu: 2292.0 (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 12:48:40 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 12:48:40 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 12:50:09 2014, MaxMem= 1048576000 cpu: 704.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.60060383D-01 1.72672203D-03 1.28389727D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000462545 -0.000234733 0.001003688 2 6 0.000247943 0.000247108 0.000633312 3 6 0.000182127 0.000323376 -0.000088490 4 6 0.000137634 0.000571919 -0.000048990 5 6 0.000281250 0.000286885 -0.000218272 6 1 -0.000093318 -0.000052376 -0.000091651 7 1 -0.000056675 -0.000068136 -0.000113334 8 1 -0.000101821 0.000122945 0.000455741 9 1 -0.000004078 -0.000094827 0.000066560 10 8 -0.000219584 -0.000011192 -0.000822022 11 8 0.000494342 -0.000297468 -0.000494343 12 8 -0.000118397 -0.000173358 -0.000078089 13 1 -0.000006311 0.000146133 -0.000047117 14 8 0.000080216 -0.000358175 0.000047519 15 1 0.000023951 0.000008147 -0.000029175 16 6 0.001667798 -0.001289325 0.000432594 17 8 -0.001042513 0.000456534 0.000041321 18 8 -0.000772830 0.000356038 -0.000237377 19 6 0.001008111 -0.000064573 -0.000720545 20 1 -0.000125484 -0.000306879 -0.000071323 21 1 -0.000191184 0.000103175 0.000042421 22 1 -0.000156913 -0.000008438 0.000099850 23 6 -0.000179868 0.000238846 0.000358257 24 6 0.000402087 0.000317274 -0.000192973 25 6 0.000317267 -0.000809375 -0.000727693 26 6 0.000120817 0.000321223 0.000250297 27 6 -0.000362596 0.000347360 0.000048865 28 1 0.000183363 0.000192191 -0.000000557 29 1 -0.000277539 0.000064802 0.000035674 30 1 0.000128006 0.000162509 0.000040901 31 1 -0.000059828 -0.000137979 -0.000087280 32 1 -0.000417406 0.000533640 0.000193943 33 8 -0.000105901 -0.000318582 -0.000471994 34 8 0.000231688 0.000597349 0.000098053 35 8 -0.001360238 0.000285576 0.000338495 36 1 0.000514188 0.000238032 -0.000424283 37 8 -0.000046039 -0.000325402 0.000305836 38 1 -0.000032275 0.000070124 -0.000206950 39 6 -0.001089192 0.000268213 -0.000230154 40 8 0.000463569 -0.000150842 0.000069292 41 8 0.000409349 -0.000704974 0.000050497 42 6 0.000432497 0.000385271 0.000486608 43 6 0.000330669 -0.000013333 0.000350864 44 6 0.000068619 -0.000073021 -0.000246875 45 6 0.000091126 0.000431546 -0.000062485 46 6 -0.000459067 -0.000771067 -0.000063379 47 1 0.000022325 0.000038835 -0.000001237 48 1 -0.000026002 0.000021770 0.000062991 49 1 -0.000106472 0.000015641 0.000005419 50 1 -0.000093996 -0.000113035 0.000007973 51 1 0.000054677 0.000095336 0.000012469 52 8 -0.000561752 -0.000150185 -0.000555416 53 8 -0.000084797 0.000039728 0.000181165 54 8 -0.000096019 0.000007613 0.000081174 55 1 0.000072634 0.000015947 0.000003156 56 8 0.000453620 -0.000486582 0.000336261 57 1 -0.000023982 -0.000083105 0.000167169 58 6 0.000154077 0.000294792 0.000088093 59 8 -0.000048257 -0.000425733 0.000043092 60 8 -0.000143579 -0.000051024 -0.000285859 61 6 -0.000042235 -0.000006219 0.000143027 62 1 0.000079236 0.000027952 0.000051522 63 1 -0.000005426 -0.000005992 -0.000211709 64 1 -0.000045764 -0.000000605 0.000027916 65 6 -0.000231430 -0.000141589 0.000859188 66 6 -0.000266528 -0.000014111 0.000457424 67 6 -0.000021825 -0.000153726 -0.000168677 68 6 0.000034181 0.000175867 0.000012577 69 6 0.000372034 -0.000258043 -0.000033260 70 1 -0.000047608 0.000163182 0.000021346 71 1 0.000055554 -0.000024439 0.000110944 72 1 -0.000012317 0.000164642 -0.000119243 73 1 -0.000031378 0.000015309 0.000021037 74 1 0.000022907 0.000044145 -0.000004458 75 8 0.000096485 -0.000275613 -0.000092803 76 8 0.000104927 0.000133935 -0.000309555 77 1 -0.000041039 -0.000053248 0.000006583 78 8 -0.000067416 0.000142871 0.000096639 79 1 0.000075292 0.000048665 0.000026018 80 8 0.000044390 -0.000209137 -0.000073546 81 1 0.000175625 0.000038963 0.000129099 82 6 0.000860571 0.000229152 -0.002779626 83 8 -0.000245311 -0.000277249 0.000735117 84 8 -0.000366069 -0.000175505 0.001027965 85 6 -0.000016494 0.000214396 0.000063320 86 1 -0.000046149 0.000012127 -0.000026743 87 1 -0.000003787 -0.000026684 0.000021072 88 1 0.000013213 -0.000060144 -0.000008841 89 6 -0.000016872 0.000093454 -0.000027494 90 1 -0.000006619 -0.000007455 0.000008443 91 1 0.000004459 -0.000002053 0.000008975 92 1 -0.000003723 -0.000050347 -0.000007165 93 19 -0.000068380 0.000205340 0.000213222 ------------------------------------------------------------------- Cartesian Forces: Max 0.002779626 RMS 0.000367273 Leave Link 716 at Thu Oct 23 12:50:09 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. Internal Forces: Max 0.001294050 RMS 0.000233443 Search for a local minimum. Step number 24 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .23344D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 DE= -4.43D-05 DEPred=-9.94D-05 R= 4.46D-01 Trust test= 4.46D-01 RLast= 1.91D-01 DXMaxT set to 1.16D+00 ITU= 0 1 1 0 -1 1 0 1 1 1 1 1 1 1 0 0 -1 -1 0 -1 ITU= 1 0 1 0 Eigenvalues --- 0.00091 0.00207 0.00333 0.00382 0.00505 Eigenvalues --- 0.00557 0.00603 0.00667 0.00842 0.00907 Eigenvalues --- 0.00948 0.00993 0.01040 0.01158 0.01243 Eigenvalues --- 0.01270 0.01318 0.01390 0.01465 0.01471 Eigenvalues --- 0.01504 0.01505 0.01508 0.01521 0.01545 Eigenvalues --- 0.01561 0.01577 0.01612 0.01630 0.01654 Eigenvalues --- 0.01713 0.01755 0.01834 0.01840 0.01933 Eigenvalues --- 0.02032 0.02199 0.02222 0.02246 0.02294 Eigenvalues --- 0.02419 0.02520 0.02622 0.02761 0.02939 Eigenvalues --- 0.03030 0.03110 0.03317 0.03368 0.03506 Eigenvalues --- 0.03681 0.03822 0.03993 0.04126 0.04205 Eigenvalues --- 0.04321 0.04376 0.04477 0.04542 0.04595 Eigenvalues --- 0.04618 0.04803 0.04858 0.04925 0.04965 Eigenvalues --- 0.05007 0.05127 0.05139 0.05187 0.05262 Eigenvalues --- 0.05285 0.05306 0.05503 0.05540 0.05746 Eigenvalues --- 0.05885 0.05960 0.06066 0.06195 0.06249 Eigenvalues --- 0.06343 0.06393 0.06487 0.06503 0.06687 Eigenvalues --- 0.06714 0.06829 0.07009 0.07043 0.07072 Eigenvalues --- 0.07212 0.07271 0.07353 0.07409 0.07658 Eigenvalues --- 0.07778 0.08018 0.08106 0.08149 0.08187 Eigenvalues --- 0.08224 0.08444 0.08797 0.09181 0.09680 Eigenvalues --- 0.10185 0.10272 0.10316 0.10349 0.10384 Eigenvalues --- 0.10442 0.10739 0.10788 0.10806 0.10851 Eigenvalues --- 0.10950 0.11043 0.11234 0.11880 0.12608 Eigenvalues --- 0.12988 0.13183 0.13968 0.14249 0.14881 Eigenvalues --- 0.15463 0.15756 0.15899 0.15908 0.15953 Eigenvalues --- 0.15980 0.15988 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16011 Eigenvalues --- 0.16022 0.16027 0.16065 0.16148 0.16184 Eigenvalues --- 0.16358 0.16743 0.17041 0.17258 0.17494 Eigenvalues --- 0.17925 0.18674 0.18941 0.19133 0.19426 Eigenvalues --- 0.19666 0.19932 0.20021 0.20206 0.21185 Eigenvalues --- 0.22058 0.22239 0.23123 0.23806 0.23988 Eigenvalues --- 0.24224 0.24510 0.24608 0.24913 0.24988 Eigenvalues --- 0.25000 0.25008 0.25044 0.25164 0.25527 Eigenvalues --- 0.25670 0.25864 0.26034 0.26237 0.26336 Eigenvalues --- 0.26590 0.26638 0.26805 0.26843 0.27095 Eigenvalues --- 0.27270 0.27828 0.28199 0.28384 0.29368 Eigenvalues --- 0.30061 0.30479 0.30892 0.30946 0.31198 Eigenvalues --- 0.31342 0.31450 0.31470 0.31502 0.31505 Eigenvalues --- 0.31561 0.31591 0.31624 0.31694 0.31744 Eigenvalues --- 0.31846 0.31912 0.31924 0.32030 0.32106 Eigenvalues --- 0.32475 0.33968 0.34103 0.34176 0.34228 Eigenvalues --- 0.34238 0.34241 0.34243 0.34246 0.34376 Eigenvalues --- 0.34438 0.34456 0.34460 0.35856 0.37923 Eigenvalues --- 0.38146 0.38981 0.39351 0.39894 0.40002 Eigenvalues --- 0.40846 0.41391 0.41794 0.41858 0.42468 Eigenvalues --- 0.42815 0.43328 0.43365 0.43462 0.43495 Eigenvalues --- 0.43658 0.44027 0.44124 0.44464 0.44723 Eigenvalues --- 0.45485 0.45710 0.45817 0.46087 0.47113 Eigenvalues --- 0.48386 0.49074 0.52589 0.53045 0.54216 Eigenvalues --- 0.55334 0.56154 0.57234 0.57739 0.58014 Eigenvalues --- 0.58074 0.58121 0.58174 0.58206 0.61226 Eigenvalues --- 0.69784 0.76029 0.92223 0.96961 0.98376 Eigenvalues --- 0.98718 1.21220 2.80442 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-6.33056965D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 8.56D-05 SmlDif= 1.00D-05 RMS Error= 0.6833116393D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.61310 0.86410 -0.22265 -0.12178 -0.13277 Iteration 1 RMS(Cart)= 0.02716159 RMS(Int)= 0.00014215 Iteration 2 RMS(Cart)= 0.00035539 RMS(Int)= 0.00002687 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002687 ITry= 1 IFail=0 DXMaxC= 2.35D-01 DCOld= 1.00D+10 DXMaxT= 1.16D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53793 -0.00048 0.00020 -0.00001 0.00020 2.53813 R2 2.57316 0.00072 -0.00007 -0.00101 -0.00108 2.57208 R3 2.83662 -0.00024 0.00046 -0.00088 -0.00042 2.83620 R4 2.89093 -0.00029 0.00055 -0.00058 -0.00003 2.89090 R5 2.06406 0.00007 -0.00033 0.00050 0.00017 2.06423 R6 2.74346 -0.00040 -0.00006 0.00179 0.00173 2.74519 R7 2.62076 0.00032 0.00018 -0.00096 -0.00078 2.61998 R8 2.89134 0.00009 0.00009 -0.00031 -0.00021 2.89113 R9 2.07417 0.00014 -0.00003 0.00005 0.00001 2.07418 R10 2.67070 0.00000 -0.00022 0.00059 0.00037 2.67108 R11 2.84980 0.00004 0.00005 0.00013 0.00017 2.84997 R12 2.07621 -0.00001 0.00008 0.00002 0.00009 2.07630 R13 2.70152 0.00035 -0.00022 -0.00033 -0.00056 2.70096 R14 2.04819 0.00041 -0.00035 0.00057 0.00022 2.04840 R15 2.70993 -0.00064 0.00045 0.00014 0.00059 2.71052 R16 1.83539 0.00012 -0.00016 0.00005 -0.00012 1.83527 R17 1.83333 -0.00002 -0.00008 -0.00004 -0.00012 1.83321 R18 2.52128 -0.00048 0.00022 -0.00067 -0.00045 2.52083 R19 2.30914 -0.00054 0.00016 0.00014 0.00030 2.30944 R20 2.73440 -0.00081 -0.00002 0.00138 0.00136 2.73576 R21 2.06368 0.00023 -0.00009 -0.00012 -0.00021 2.06347 R22 2.06143 0.00008 -0.00010 0.00013 0.00004 2.06146 R23 2.06117 0.00004 0.00012 -0.00038 -0.00026 2.06091 R24 2.92584 -0.00026 0.00021 0.00154 0.00175 2.92759 R25 2.07712 0.00009 -0.00004 -0.00011 -0.00015 2.07697 R26 2.68192 0.00013 -0.00001 0.00015 0.00020 2.68212 R27 2.89981 -0.00032 0.00037 -0.00078 -0.00040 2.89942 R28 2.93801 0.00084 -0.00022 -0.00065 -0.00087 2.93714 R29 2.06661 0.00034 -0.00030 0.00040 0.00010 2.06671 R30 2.70611 0.00009 -0.00030 -0.00133 -0.00160 2.70451 R31 2.64016 0.00086 0.00025 0.00112 0.00143 2.64159 R32 2.92105 -0.00033 0.00065 -0.00048 0.00015 2.92120 R33 2.07773 0.00007 -0.00017 0.00039 0.00023 2.07796 R34 2.67433 -0.00065 0.00003 0.00097 0.00100 2.67533 R35 2.89923 -0.00044 0.00102 -0.00086 0.00016 2.89939 R36 2.08242 0.00004 0.00006 0.00010 0.00016 2.08258 R37 2.66894 0.00023 -0.00006 -0.00015 -0.00022 2.66872 R38 2.06291 0.00005 0.00001 -0.00005 -0.00004 2.06287 R39 5.85495 -0.00015 -0.00005 0.02137 0.02136 5.87631 R40 2.72684 -0.00042 0.00032 0.00048 0.00081 2.72765 R41 6.11556 -0.00001 0.00055 0.00236 0.00285 6.11841 R42 1.85439 0.00008 -0.00016 0.00002 -0.00014 1.85425 R43 1.83581 0.00003 -0.00012 0.00008 -0.00004 1.83578 R44 2.51501 -0.00043 0.00023 0.00035 0.00058 2.51559 R45 2.30068 -0.00007 -0.00009 -0.00047 -0.00060 2.30008 R46 2.73272 0.00002 -0.00006 -0.00034 -0.00039 2.73232 R47 5.25796 -0.00023 0.00287 -0.00976 -0.00694 5.25102 R48 2.90424 0.00054 0.00007 0.00006 0.00015 2.90439 R49 2.07873 0.00001 0.00003 0.00008 0.00011 2.07884 R50 2.69338 -0.00007 0.00017 0.00047 0.00064 2.69402 R51 2.88242 0.00006 0.00005 -0.00049 -0.00044 2.88198 R52 2.90533 -0.00005 0.00002 -0.00012 -0.00009 2.90524 R53 2.06810 -0.00006 0.00015 0.00010 0.00025 2.06836 R54 2.73514 0.00039 -0.00035 0.00074 0.00039 2.73553 R55 2.63662 0.00035 -0.00008 -0.00035 -0.00043 2.63619 R56 2.93944 0.00003 0.00016 -0.00018 -0.00001 2.93943 R57 2.07808 0.00001 0.00010 -0.00013 -0.00003 2.07806 R58 2.68247 -0.00005 -0.00010 0.00022 0.00012 2.68258 R59 2.90657 0.00053 0.00015 0.00082 0.00097 2.90754 R60 2.07425 -0.00006 0.00014 -0.00015 -0.00001 2.07424 R61 2.69557 0.00034 -0.00019 0.00050 0.00031 2.69587 R62 2.05717 0.00004 -0.00003 0.00004 0.00001 2.05718 R63 2.72363 -0.00014 0.00010 -0.00059 -0.00049 2.72314 R64 1.83928 0.00006 -0.00010 -0.00001 -0.00011 1.83918 R65 1.83391 0.00002 -0.00008 0.00000 -0.00008 1.83384 R66 2.55233 -0.00002 0.00009 0.00054 0.00065 2.55298 R67 2.28253 0.00032 -0.00003 -0.00020 -0.00023 2.28230 R68 2.74009 0.00003 -0.00008 0.00006 0.00000 2.74009 R69 5.49841 0.00010 0.00733 -0.02163 -0.01430 5.48411 R70 2.06028 -0.00003 0.00003 -0.00015 -0.00012 2.06016 R71 2.06499 -0.00003 0.00000 0.00008 0.00009 2.06508 R72 2.05988 -0.00001 0.00002 -0.00001 0.00001 2.05989 R73 6.76529 0.00003 -0.00285 0.02853 0.02565 6.79094 R74 2.89161 -0.00008 0.00013 -0.00015 -0.00002 2.89159 R75 2.08123 0.00006 0.00008 0.00005 0.00012 2.08136 R76 2.68889 -0.00008 0.00009 0.00059 0.00068 2.68957 R77 2.89075 0.00016 -0.00001 0.00020 0.00019 2.89094 R78 2.91060 0.00001 0.00014 -0.00019 -0.00006 2.91054 R79 2.06821 0.00004 0.00006 -0.00008 -0.00002 2.06819 R80 2.67436 0.00023 -0.00024 0.00025 0.00001 2.67437 R81 2.67422 -0.00028 0.00018 -0.00002 0.00016 2.67437 R82 2.91294 -0.00004 0.00021 0.00023 0.00044 2.91338 R83 2.07029 -0.00010 0.00007 0.00008 0.00015 2.07044 R84 2.66355 0.00022 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-0.00010 -0.00211 0.00155 -0.00056 -1.07078 D286 1.04119 -0.00005 -0.00252 0.00327 0.00075 1.04194 D287 -1.12766 -0.00002 -0.00356 0.00428 0.00073 -1.12693 D288 3.11114 -0.00013 -0.00293 0.00352 0.00059 3.11173 D289 3.10847 -0.00051 -0.01008 -0.00422 -0.01427 3.09420 D290 -0.00264 0.00051 0.00912 0.00846 0.01755 0.01491 D291 1.07351 -0.00002 -0.00042 0.00397 0.00354 1.07706 D292 -3.12517 -0.00001 -0.00043 0.00360 0.00317 -3.12200 D293 -1.03591 0.00000 -0.00047 0.00375 0.00328 -1.03263 Item Value Threshold Converged? Maximum Force 0.001294 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.235186 0.001800 NO RMS Displacement 0.027267 0.001200 NO Predicted change in Energy=-1.180228D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 12:50:09 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 -3.553909 -0.519158 1.854978 2 6 0 -4.363208 -0.875951 -0.376327 3 6 0 -5.717188 -1.197868 0.258802 4 6 0 -5.494831 -2.036094 1.519193 5 6 0 -4.425291 -1.400896 2.371894 6 1 0 -6.285837 -1.794681 -0.465904 7 1 0 -6.441257 -2.062949 2.076654 8 1 0 -4.355189 -1.669646 3.419675 9 1 0 -3.858859 -1.807596 -0.642566 10 8 0 -3.512074 -0.145472 0.546863 11 8 0 -4.583877 -0.040908 -1.460860 12 8 0 -6.397055 -0.018080 0.637997 13 1 0 -6.476885 0.526018 -0.162494 14 8 0 -5.129676 -3.339300 1.059655 15 1 0 -5.008187 -3.916766 1.829625 16 6 0 -2.418479 0.102439 2.614564 17 8 0 -2.558322 0.450189 3.894788 18 8 0 -1.331423 0.261945 2.079399 19 6 0 -3.825949 0.732503 4.534529 20 1 0 -4.088897 -0.097610 5.193397 21 1 0 -3.655560 1.629309 5.131792 22 1 0 -4.615835 0.902498 3.802029 23 6 0 -2.575389 1.032851 -2.538707 24 6 0 -1.190016 -0.781167 -1.562153 25 6 0 -1.928783 -1.875232 -2.382511 26 6 0 -3.167535 -1.326822 -3.127048 27 6 0 -3.731608 0.004455 -2.613650 28 1 0 -2.400479 1.357733 -3.574009 29 1 0 -2.259367 -2.623299 -1.647497 30 1 0 -2.795261 -1.095443 -4.138186 31 1 0 -4.416123 0.378038 -3.377535 32 1 0 -1.568830 -0.816493 -0.536809 33 8 0 -1.328415 0.553791 -2.059104 34 8 0 0.184995 -0.984115 -1.413173 35 8 0 -1.145766 -2.509887 -3.376679 36 1 0 -0.408853 -2.987095 -2.938463 37 8 0 -4.227894 -2.258015 -3.180984 38 1 0 -3.891252 -3.055285 -3.622291 39 6 0 -2.946217 2.297834 -1.753596 40 8 0 -4.060705 2.839880 -2.239570 41 8 0 -2.281145 2.778078 -0.854430 42 6 0 1.904112 0.409474 -2.442148 43 6 0 2.804633 -0.635091 -0.427535 44 6 0 3.173615 -1.757444 -1.411267 45 6 0 2.059497 -2.042711 -2.458584 46 6 0 1.064339 -0.873027 -2.552401 47 1 0 2.769899 0.295429 -3.111156 48 1 0 3.342128 -2.659036 -0.804646 49 1 0 2.572194 -2.126795 -3.425481 50 1 0 0.507803 -0.894637 -3.487749 51 1 0 2.006999 -0.973730 0.241115 52 8 0 2.353973 0.565854 -1.098445 53 8 0 3.947325 -0.299294 0.298798 54 8 0 4.334336 -1.399979 -2.146180 55 1 0 4.986031 -1.072698 -1.501667 56 8 0 1.318910 -3.229190 -2.177567 57 1 0 1.872858 -3.995042 -2.397425 58 6 0 1.192627 1.661783 -2.943526 59 8 0 1.255164 2.693655 -2.073774 60 8 0 0.700150 1.718547 -4.044837 61 6 0 0.751769 3.964571 -2.557344 62 1 0 0.985698 4.083595 -3.615467 63 1 0 -0.329606 4.006935 -2.405605 64 1 0 1.251397 4.723847 -1.955617 65 6 0 4.967232 -0.481217 2.460017 66 6 0 6.208890 1.526683 2.209344 67 6 0 5.067575 2.234149 1.454970 68 6 0 3.712168 1.603670 1.832061 69 6 0 3.772677 0.072150 1.680128 70 1 0 4.804169 -0.272226 3.529048 71 1 0 5.232510 2.082174 0.382542 72 1 0 3.493387 1.831377 2.880996 73 1 0 2.850514 -0.383766 2.058165 74 1 0 7.179827 1.838995 1.812423 75 8 0 6.183777 0.122544 2.034398 76 8 0 6.065948 1.902358 3.566279 77 1 0 6.878898 1.666409 4.041345 78 8 0 5.111225 3.625626 1.674285 79 1 0 5.215269 3.749300 2.633666 80 8 0 2.636625 2.160116 1.082908 81 1 0 2.825463 1.992271 0.138707 82 6 0 5.065854 -2.000684 2.312222 83 8 0 6.294777 -2.449967 2.568593 84 8 0 4.108173 -2.702875 2.057308 85 6 0 6.463259 -3.882519 2.512015 86 1 0 6.242023 -4.249598 1.506987 87 1 0 7.507955 -4.058745 2.764897 88 1 0 5.800621 -4.371322 3.229922 89 6 0 -4.510863 4.066437 -1.620300 90 1 0 -3.751581 4.844035 -1.729561 91 1 0 -5.420614 4.339255 -2.152854 92 1 0 -4.715558 3.898337 -0.560746 93 19 0 -0.010361 1.723707 0.351022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0759342 0.0339686 0.0327996 Leave Link 202 at Thu Oct 23 12:50:09 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 9242.3881878295 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 12:50:09 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= 1.04D-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= 820 825 827 830 834 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 12:50:12 2014, MaxMem= 1048576000 cpu: 23.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 12:50:12 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_input0817-190058/Gau-87268.chk" B after Tr= 0.001981 -0.000709 -0.004095 Rot= 1.000000 -0.000220 -0.000085 -0.000133 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= -3495.86966853491 Leave Link 401 at Thu Oct 23 12:50:32 2014, MaxMem= 1048576000 cpu: 154.5 (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= -3496.09649331870 DIIS: error= 1.14D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09649331870 IErMin= 1 ErrMin= 1.14D-03 ErrMax= 1.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-03 BMatP= 1.43D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.902 Goal= None Shift= 0.000 GapD= 0.902 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.51D-05 MaxDP=7.61D-03 OVMax= 8.91D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.51D-05 CP: 1.00D+00 E= -3496.09918585475 Delta-E= -0.002692536051 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09918585475 IErMin= 2 ErrMin= 1.29D-04 ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-05 BMatP= 1.43D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: -0.567D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.566D-01 0.106D+01 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=8.57D-04 DE=-2.69D-03 OVMax= 1.95D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.41D-05 CP: 1.00D+00 1.07D+00 E= -3496.09919081676 Delta-E= -0.000004962016 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.09919081676 IErMin= 3 ErrMin= 1.15D-04 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-05 BMatP= 2.88D-05 IDIUse=3 WtCom= 4.82D-01 WtEn= 5.18D-01 Coeff-Com: -0.474D-01 0.631D+00 0.416D+00 Coeff-En: 0.000D+00 0.452D+00 0.548D+00 Coeff: -0.229D-01 0.538D+00 0.485D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=9.76D-06 MaxDP=8.22D-04 DE=-4.96D-06 OVMax= 1.27D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.65D-06 CP: 1.00D+00 1.09D+00 3.98D-01 E= -3496.09922105096 Delta-E= -0.000030234198 Rises=F Damp=F DIIS: error= 5.55D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09922105096 IErMin= 4 ErrMin= 5.55D-05 ErrMax= 5.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-06 BMatP= 2.88D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-01 0.198D+00 0.313D+00 0.507D+00 Coeff: -0.175D-01 0.198D+00 0.313D+00 0.507D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=3.00D-06 MaxDP=3.48D-04 DE=-3.02D-05 OVMax= 5.99D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 1.09D+00 5.22D-01 6.43D-01 E= -3496.09922701759 Delta-E= -0.000005966631 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09922701759 IErMin= 5 ErrMin= 1.72D-05 ErrMax= 1.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-07 BMatP= 8.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.611D-02 0.586D-01 0.162D+00 0.343D+00 0.443D+00 Coeff: -0.611D-02 0.586D-01 0.162D+00 0.343D+00 0.443D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=9.57D-07 MaxDP=1.08D-04 DE=-5.97D-06 OVMax= 1.19D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.10D-07 CP: 1.00D+00 1.09D+00 5.39D-01 7.06D-01 6.01D-01 E= -3496.09922760220 Delta-E= -0.000000584612 Rises=F Damp=F DIIS: error= 2.98D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09922760220 IErMin= 6 ErrMin= 2.98D-06 ErrMax= 2.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-08 BMatP= 7.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-03-0.296D-02 0.297D-01 0.859D-01 0.202D+00 0.685D+00 Coeff: -0.244D-03-0.296D-02 0.297D-01 0.859D-01 0.202D+00 0.685D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.40D-07 MaxDP=2.02D-05 DE=-5.85D-07 OVMax= 5.19D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.72D-07 CP: 1.00D+00 1.09D+00 5.43D-01 7.19D-01 6.47D-01 CP: 7.80D-01 E= -3496.09922762473 Delta-E= -0.000000022523 Rises=F Damp=F DIIS: error= 7.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09922762473 IErMin= 7 ErrMin= 7.89D-07 ErrMax= 7.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-09 BMatP= 2.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.457D-03-0.751D-02-0.250D-03 0.115D-01 0.626D-01 0.354D+00 Coeff-Com: 0.579D+00 Coeff: 0.457D-03-0.751D-02-0.250D-03 0.115D-01 0.626D-01 0.354D+00 Coeff: 0.579D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=9.18D-08 MaxDP=7.16D-06 DE=-2.25D-08 OVMax= 1.62D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.34D-08 CP: 1.00D+00 1.09D+00 5.43D-01 7.22D-01 6.60D-01 CP: 8.45D-01 7.13D-01 E= -3496.09922762796 Delta-E= -0.000000003231 Rises=F Damp=F DIIS: error= 3.52D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09922762796 IErMin= 8 ErrMin= 3.52D-07 ErrMax= 3.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-10 BMatP= 4.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-03-0.356D-02-0.300D-02-0.256D-02 0.124D-01 0.117D+00 Coeff-Com: 0.300D+00 0.580D+00 Coeff: 0.254D-03-0.356D-02-0.300D-02-0.256D-02 0.124D-01 0.117D+00 Coeff: 0.300D+00 0.580D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=3.70D-06 DE=-3.23D-09 OVMax= 6.24D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.52D-08 CP: 1.00D+00 1.09D+00 5.43D-01 7.23D-01 6.63D-01 CP: 8.55D-01 7.75D-01 7.71D-01 E= -3496.09922762855 Delta-E= -0.000000000593 Rises=F Damp=F DIIS: error= 2.35D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09922762855 IErMin= 9 ErrMin= 2.35D-07 ErrMax= 2.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 4.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.865D-04-0.987D-03-0.200D-02-0.395D-02-0.343D-02 0.133D-01 Coeff-Com: 0.957D-01 0.395D+00 0.507D+00 Coeff: 0.865D-04-0.987D-03-0.200D-02-0.395D-02-0.343D-02 0.133D-01 Coeff: 0.957D-01 0.395D+00 0.507D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.50D-08 MaxDP=1.98D-06 DE=-5.93D-10 OVMax= 3.13D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.01D-08 CP: 1.00D+00 1.09D+00 5.43D-01 7.24D-01 6.63D-01 CP: 8.60D-01 7.93D-01 8.43D-01 6.48D-01 E= -3496.09922762832 Delta-E= 0.000000000233 Rises=F Damp=F DIIS: error= 8.43D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -3496.09922762855 IErMin=10 ErrMin= 8.43D-08 ErrMax= 8.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 1.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.789D-05 0.354D-04-0.651D-03-0.184D-02-0.399D-02-0.113D-01 Coeff-Com: 0.573D-02 0.133D+00 0.293D+00 0.586D+00 Coeff: 0.789D-05 0.354D-04-0.651D-03-0.184D-02-0.399D-02-0.113D-01 Coeff: 0.573D-02 0.133D+00 0.293D+00 0.586D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=5.15D-09 MaxDP=5.77D-07 DE= 2.33D-10 OVMax= 1.08D-06 SCF Done: E(RB3LYP) = -3496.09922763 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0075 KE= 3.470057488591D+03 PE=-2.665727984164D+04 EE= 1.044873493759D+04 Leave Link 502 at Thu Oct 23 12:55:18 2014, MaxMem= 1048576000 cpu: 2283.4 (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 12:55:19 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 12:55:19 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 12:56:48 2014, MaxMem= 1048576000 cpu: 705.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.65126458D-01 1.58978853D-02 1.31464416D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000330071 -0.000816417 0.001646762 2 6 0.000398130 0.000128672 0.000910649 3 6 0.000181852 0.000422387 -0.000202015 4 6 0.000025464 0.000778392 0.000087174 5 6 0.000265696 0.000255647 -0.000454991 6 1 -0.000107692 -0.000048175 -0.000048626 7 1 -0.000045878 -0.000105731 -0.000136229 8 1 -0.000091520 0.000121972 0.000416960 9 1 -0.000126270 -0.000049985 0.000031238 10 8 -0.000611144 0.000051686 -0.001112536 11 8 0.001048154 0.000139182 -0.000416536 12 8 -0.000176063 -0.000284032 -0.000039977 13 1 0.000009915 0.000164141 -0.000085387 14 8 0.000093054 -0.000419960 0.000011533 15 1 0.000062731 -0.000021372 0.000005875 16 6 0.001816096 -0.000156128 -0.000117450 17 8 -0.001392483 0.000305028 0.000385799 18 8 -0.000668927 0.000219664 -0.000417830 19 6 0.001448374 -0.000164711 -0.000800144 20 1 -0.000258752 -0.000317117 -0.000029033 21 1 -0.000241837 0.000089814 0.000078724 22 1 -0.000185653 0.000045010 0.000148147 23 6 -0.000168458 0.000307115 0.000259770 24 6 0.000651652 0.000017805 0.000397728 25 6 0.000617346 -0.000781941 -0.000793982 26 6 0.000068927 0.000633042 0.000143620 27 6 -0.000626629 0.000109088 -0.000098125 28 1 0.000182205 0.000215580 0.000051241 29 1 -0.000199891 0.000139474 -0.000010423 30 1 0.000098296 0.000158632 0.000107415 31 1 -0.000009937 -0.000213188 -0.000165167 32 1 -0.000418746 0.000360333 0.000009011 33 8 -0.000249835 -0.000066611 -0.000667564 34 8 0.000188333 0.000796418 -0.000271400 35 8 -0.000545510 -0.000197889 0.000592185 36 1 0.000301346 0.000143531 -0.000089803 37 8 0.000050459 -0.000464229 0.000381602 38 1 -0.000071656 0.000064796 -0.000314281 39 6 -0.001377728 0.000069612 -0.000392421 40 8 0.000605951 -0.000319769 0.000141432 41 8 0.000584764 -0.000415660 0.000354343 42 6 0.000647189 0.000528032 0.000414521 43 6 0.000210081 -0.000088158 0.000167127 44 6 -0.000005279 -0.000012161 -0.000288661 45 6 0.000340079 0.000194905 0.000128123 46 6 -0.000587804 -0.000914848 0.000296039 47 1 -0.000039911 -0.000020209 0.000044101 48 1 -0.000042502 -0.000005406 0.000000012 49 1 -0.000113570 0.000124176 -0.000019539 50 1 -0.000071989 -0.000130944 -0.000018103 51 1 0.000065725 0.000095712 0.000031596 52 8 -0.000729354 -0.000371767 -0.000534278 53 8 0.000032361 0.000220383 0.000196185 54 8 -0.000084696 0.000040948 0.000169510 55 1 0.000149928 0.000021565 -0.000001948 56 8 -0.000558965 0.000072512 -0.000329241 57 1 0.000059403 -0.000068908 0.000185691 58 6 0.000115851 0.000285755 -0.000029627 59 8 0.000046206 -0.000390221 -0.000120879 60 8 -0.000149231 0.000002948 -0.000240384 61 6 -0.000094910 -0.000062696 0.000232331 62 1 0.000101301 0.000042684 0.000047712 63 1 -0.000012677 -0.000011466 -0.000188377 64 1 -0.000066378 0.000027098 0.000028322 65 6 -0.000024532 -0.000044967 -0.000380123 66 6 -0.000155616 -0.000037020 0.000500823 67 6 -0.000031050 -0.000285164 -0.000127986 68 6 0.000100430 0.000211478 -0.000063800 69 6 0.000412267 -0.000316047 0.000189121 70 1 -0.000045510 -0.000218104 -0.000052062 71 1 0.000078848 -0.000025857 0.000148378 72 1 0.000038041 0.000145618 -0.000162887 73 1 0.000024843 0.000049745 0.000030587 74 1 0.000001120 0.000083750 -0.000025939 75 8 0.000022707 -0.000153441 -0.000057283 76 8 0.000051630 0.000217540 -0.000392999 77 1 -0.000016037 -0.000090266 0.000034590 78 8 -0.000107539 0.000169048 0.000056795 79 1 0.000102740 0.000057050 0.000074327 80 8 -0.000033556 -0.000292123 -0.000126606 81 1 -0.000059599 0.000020919 0.000125272 82 6 0.000277411 -0.000184789 0.001366337 83 8 0.000061461 -0.000081903 -0.000445989 84 8 -0.000353732 0.000145095 -0.000596760 85 6 0.000027000 0.000277688 0.000001267 86 1 -0.000035118 -0.000047337 0.000002762 87 1 0.000001484 -0.000038784 -0.000011182 88 1 -0.000021646 -0.000024517 -0.000001775 89 6 -0.000048539 0.000174065 -0.000009085 90 1 -0.000011506 -0.000022440 0.000005088 91 1 0.000007629 0.000005312 0.000022816 92 1 0.000001938 -0.000051855 -0.000007547 93 19 -0.000270490 -0.000116730 0.000236338 ------------------------------------------------------------------- Cartesian Forces: Max 0.001816096 RMS 0.000364060 Leave Link 716 at Thu Oct 23 12:56:48 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001431481 RMS 0.000236548 Search for a local minimum. Step number 25 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .23655D-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 23 24 25 DE= -6.55D-05 DEPred=-1.18D-04 R= 5.55D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 1.9440D+00 4.7483D-01 Trust test= 5.55D-01 RLast= 1.58D-01 DXMaxT set to 1.16D+00 ITU= 1 0 1 1 0 -1 1 0 1 1 1 1 1 1 1 0 0 -1 -1 0 ITU= -1 1 0 1 0 Eigenvalues --- 0.00136 0.00175 0.00333 0.00382 0.00504 Eigenvalues --- 0.00557 0.00614 0.00670 0.00851 0.00908 Eigenvalues --- 0.00951 0.00985 0.01040 0.01183 0.01251 Eigenvalues --- 0.01270 0.01319 0.01395 0.01468 0.01502 Eigenvalues --- 0.01505 0.01508 0.01520 0.01530 0.01558 Eigenvalues --- 0.01561 0.01572 0.01622 0.01640 0.01667 Eigenvalues --- 0.01713 0.01806 0.01840 0.01901 0.01922 Eigenvalues --- 0.02029 0.02206 0.02237 0.02248 0.02302 Eigenvalues --- 0.02412 0.02520 0.02599 0.02760 0.02958 Eigenvalues --- 0.03051 0.03113 0.03338 0.03414 0.03528 Eigenvalues --- 0.03757 0.03975 0.04107 0.04212 0.04314 Eigenvalues --- 0.04337 0.04419 0.04481 0.04542 0.04596 Eigenvalues --- 0.04694 0.04814 0.04852 0.04921 0.04967 Eigenvalues --- 0.05012 0.05128 0.05146 0.05220 0.05261 Eigenvalues --- 0.05288 0.05328 0.05505 0.05579 0.05742 Eigenvalues --- 0.05881 0.05955 0.06067 0.06199 0.06244 Eigenvalues --- 0.06347 0.06384 0.06497 0.06514 0.06689 Eigenvalues --- 0.06710 0.06816 0.07006 0.07053 0.07076 Eigenvalues --- 0.07194 0.07255 0.07345 0.07400 0.07651 Eigenvalues --- 0.07814 0.07964 0.08095 0.08151 0.08188 Eigenvalues --- 0.08216 0.08442 0.08805 0.09184 0.09696 Eigenvalues --- 0.10218 0.10285 0.10314 0.10347 0.10388 Eigenvalues --- 0.10507 0.10756 0.10790 0.10806 0.10858 Eigenvalues --- 0.10986 0.11037 0.11269 0.11862 0.12765 Eigenvalues --- 0.12967 0.13286 0.13972 0.14393 0.14896 Eigenvalues --- 0.15455 0.15778 0.15899 0.15908 0.15955 Eigenvalues --- 0.15981 0.15990 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16008 0.16010 Eigenvalues --- 0.16023 0.16028 0.16061 0.16154 0.16275 Eigenvalues --- 0.16386 0.16716 0.17051 0.17247 0.17528 Eigenvalues --- 0.17899 0.18668 0.18947 0.19144 0.19529 Eigenvalues --- 0.19811 0.19918 0.20050 0.20368 0.21238 Eigenvalues --- 0.21989 0.22069 0.23189 0.23824 0.23904 Eigenvalues --- 0.24306 0.24504 0.24612 0.24957 0.24992 Eigenvalues --- 0.25006 0.25042 0.25068 0.25143 0.25520 Eigenvalues --- 0.25858 0.25914 0.26045 0.26262 0.26307 Eigenvalues --- 0.26593 0.26640 0.26732 0.26930 0.27069 Eigenvalues --- 0.27273 0.27912 0.28123 0.28377 0.29416 Eigenvalues --- 0.30053 0.30496 0.30874 0.30945 0.31194 Eigenvalues --- 0.31342 0.31451 0.31471 0.31501 0.31506 Eigenvalues --- 0.31557 0.31592 0.31621 0.31691 0.31741 Eigenvalues --- 0.31845 0.31910 0.31918 0.32040 0.32106 Eigenvalues --- 0.32511 0.33965 0.34095 0.34183 0.34228 Eigenvalues --- 0.34238 0.34241 0.34243 0.34246 0.34376 Eigenvalues --- 0.34437 0.34456 0.34460 0.35886 0.37932 Eigenvalues --- 0.38118 0.38971 0.39406 0.39852 0.40006 Eigenvalues --- 0.40714 0.41177 0.41727 0.41850 0.42531 Eigenvalues --- 0.42673 0.43361 0.43391 0.43465 0.43578 Eigenvalues --- 0.43698 0.44022 0.44132 0.44696 0.44778 Eigenvalues --- 0.45324 0.45690 0.45867 0.46256 0.47849 Eigenvalues --- 0.48331 0.49408 0.52613 0.53022 0.54201 Eigenvalues --- 0.55375 0.56155 0.57225 0.57738 0.58015 Eigenvalues --- 0.58074 0.58120 0.58174 0.58206 0.60511 Eigenvalues --- 0.69852 0.75727 0.92292 0.96990 0.98420 Eigenvalues --- 0.98718 1.19579 2.73245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-4.21622979D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.54D-04 SmlDif= 1.00D-05 RMS Error= 0.4094641779D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.74940 0.23739 0.07909 -0.05828 -0.00760 Iteration 1 RMS(Cart)= 0.01294506 RMS(Int)= 0.00003035 Iteration 2 RMS(Cart)= 0.00006519 RMS(Int)= 0.00000411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000411 ITry= 1 IFail=0 DXMaxC= 7.26D-02 DCOld= 1.00D+10 DXMaxT= 1.16D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53813 -0.00045 -0.00004 -0.00040 -0.00044 2.53769 R2 2.57208 0.00055 0.00024 0.00051 0.00074 2.57283 R3 2.83620 0.00002 0.00012 0.00008 0.00020 2.83639 R4 2.89090 -0.00034 0.00000 -0.00048 -0.00048 2.89042 R5 2.06423 -0.00002 -0.00010 -0.00002 -0.00012 2.06411 R6 2.74519 -0.00080 -0.00038 0.00010 -0.00028 2.74491 R7 2.61998 0.00016 0.00021 0.00019 0.00040 2.62038 R8 2.89113 0.00029 0.00002 0.00008 0.00009 2.89122 R9 2.07418 0.00012 -0.00002 0.00023 0.00021 2.07439 R10 2.67108 -0.00006 -0.00009 0.00007 -0.00002 2.67106 R11 2.84997 0.00032 -0.00005 0.00012 0.00008 2.85005 R12 2.07630 -0.00003 -0.00003 0.00001 -0.00003 2.07627 R13 2.70096 0.00044 0.00013 0.00027 0.00040 2.70136 R14 2.04840 0.00037 -0.00008 0.00056 0.00048 2.04889 R15 2.71052 -0.00078 -0.00006 -0.00029 -0.00034 2.71017 R16 1.83527 0.00016 0.00003 0.00004 0.00008 1.83535 R17 1.83321 0.00003 0.00004 -0.00007 -0.00003 1.83318 R18 2.52083 -0.00015 0.00010 -0.00014 -0.00004 2.52079 R19 2.30944 -0.00038 -0.00006 -0.00028 -0.00035 2.30909 R20 2.73576 -0.00100 -0.00027 -0.00063 -0.00090 2.73487 R21 2.06347 0.00029 0.00003 0.00031 0.00034 2.06381 R22 2.06146 0.00008 -0.00002 0.00013 0.00011 2.06157 R23 2.06091 0.00004 0.00006 -0.00012 -0.00007 2.06084 R24 2.92759 -0.00038 -0.00038 0.00069 0.00031 2.92790 R25 2.07697 0.00004 0.00002 0.00003 0.00005 2.07702 R26 2.68212 -0.00014 -0.00008 -0.00006 -0.00014 2.68198 R27 2.89942 -0.00021 0.00010 -0.00040 -0.00031 2.89911 R28 2.93714 0.00009 0.00017 -0.00072 -0.00056 2.93658 R29 2.06671 0.00012 -0.00006 0.00036 0.00029 2.06700 R30 2.70451 0.00028 0.00029 -0.00089 -0.00060 2.70391 R31 2.64159 -0.00041 -0.00031 0.00015 -0.00017 2.64142 R32 2.92120 -0.00013 0.00003 -0.00005 -0.00002 2.92118 R33 2.07796 -0.00004 -0.00008 0.00003 -0.00005 2.07791 R34 2.67533 -0.00046 -0.00021 -0.00013 -0.00034 2.67498 R35 2.89939 -0.00007 0.00003 0.00033 0.00035 2.89975 R36 2.08258 -0.00003 -0.00005 0.00003 -0.00001 2.08257 R37 2.66872 0.00028 0.00003 0.00035 0.00038 2.66910 R38 2.06287 0.00005 -0.00001 0.00009 0.00008 2.06296 R39 5.87631 -0.00041 -0.00484 0.00304 -0.00178 5.87453 R40 2.72765 -0.00055 -0.00014 -0.00027 -0.00041 2.72723 R41 6.11841 0.00007 -0.00059 -0.00586 -0.00644 6.11197 R42 1.85425 0.00012 0.00004 -0.00002 0.00001 1.85426 R43 1.83578 0.00007 0.00001 -0.00001 0.00000 1.83578 R44 2.51559 -0.00060 -0.00013 -0.00027 -0.00039 2.51519 R45 2.30008 0.00051 0.00013 -0.00007 0.00005 2.30013 R46 2.73232 0.00010 0.00010 -0.00013 -0.00003 2.73229 R47 5.25102 -0.00003 0.00227 -0.00321 -0.00094 5.25007 R48 2.90439 0.00037 -0.00013 0.00025 0.00012 2.90451 R49 2.07884 -0.00006 -0.00003 0.00007 0.00004 2.07888 R50 2.69402 -0.00015 -0.00015 -0.00019 -0.00035 2.69367 R51 2.88198 0.00021 0.00011 0.00040 0.00051 2.88250 R52 2.90524 -0.00002 0.00001 0.00012 0.00014 2.90537 R53 2.06836 -0.00006 -0.00007 0.00005 -0.00002 2.06834 R54 2.73553 0.00046 -0.00008 0.00070 0.00061 2.73614 R55 2.63619 0.00040 0.00010 0.00001 0.00011 2.63630 R56 2.93943 -0.00006 -0.00002 -0.00009 -0.00011 2.93932 R57 2.07806 0.00000 0.00000 0.00004 0.00004 2.07810 R58 2.68258 -0.00002 -0.00003 -0.00006 -0.00010 2.68248 R59 2.90754 -0.00043 -0.00028 -0.00051 -0.00078 2.90676 R60 2.07424 -0.00005 -0.00001 -0.00005 -0.00006 2.07418 R61 2.69587 0.00023 -0.00008 0.00049 0.00042 2.69629 R62 2.05718 0.00005 -0.00003 0.00015 0.00013 2.05731 R63 2.72314 -0.00006 0.00013 -0.00034 -0.00021 2.72292 R64 1.83918 0.00011 0.00004 0.00001 0.00004 1.83922 R65 1.83384 0.00005 0.00003 -0.00002 0.00001 1.83385 R66 2.55298 -0.00015 -0.00016 0.00016 -0.00001 2.55297 R67 2.28230 0.00028 0.00005 0.00002 0.00006 2.28236 R68 2.74009 0.00002 0.00000 -0.00008 -0.00008 2.74001 R69 5.48411 -0.00004 0.00408 -0.00274 0.00134 5.48545 R70 2.06016 -0.00002 0.00003 -0.00006 -0.00003 2.06013 R71 2.06508 -0.00001 -0.00001 0.00001 0.00000 2.06507 R72 2.05989 0.00000 -0.00001 0.00001 0.00000 2.05989 R73 6.79094 -0.00002 -0.00599 0.01037 0.00438 6.79532 R74 2.89159 -0.00016 -0.00002 -0.00013 -0.00015 2.89144 R75 2.08136 -0.00008 -0.00004 -0.00001 -0.00004 2.08131 R76 2.68957 -0.00004 -0.00014 0.00050 0.00036 2.68992 R77 2.89094 -0.00012 -0.00007 -0.00005 -0.00011 2.89083 R78 2.91054 0.00002 -0.00001 -0.00013 -0.00015 2.91039 R79 2.06819 0.00004 -0.00001 0.00006 0.00005 2.06825 R80 2.67437 0.00028 -0.00002 0.00027 0.00026 2.67463 R81 2.67437 -0.00031 -0.00003 -0.00040 -0.00043 2.67394 R82 2.91338 -0.00007 -0.00009 -0.00006 -0.00016 2.91323 R83 2.07044 -0.00013 -0.00005 -0.00013 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D287 -1.12693 0.00004 -0.00042 -0.00192 -0.00233 -1.12926 D288 3.11173 -0.00001 -0.00037 -0.00216 -0.00254 3.10919 D289 3.09420 0.00024 0.00312 0.00173 0.00484 3.09904 D290 0.01491 -0.00027 -0.00389 -0.00056 -0.00444 0.01047 D291 1.07706 -0.00004 -0.00084 0.00069 -0.00015 1.07690 D292 -3.12200 -0.00001 -0.00075 0.00061 -0.00014 -3.12215 D293 -1.03263 0.00000 -0.00078 0.00067 -0.00011 -1.03274 Item Value Threshold Converged? Maximum Force 0.001431 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.072620 0.001800 NO RMS Displacement 0.012938 0.001200 NO Predicted change in Energy=-4.856846D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 12:56:48 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 -3.547799 -0.509094 1.859505 2 6 0 -4.355452 -0.877502 -0.371227 3 6 0 -5.707120 -1.205918 0.264888 4 6 0 -5.479798 -2.037516 1.528838 5 6 0 -4.414697 -1.392784 2.380010 6 1 0 -6.271391 -1.809662 -0.457664 7 1 0 -6.426672 -2.068572 2.085293 8 1 0 -4.344694 -1.655715 3.429538 9 1 0 -3.845695 -1.806716 -0.635388 10 8 0 -3.508608 -0.139541 0.549725 11 8 0 -4.582094 -0.045924 -1.457458 12 8 0 -6.395693 -0.029497 0.638766 13 1 0 -6.478810 0.510990 -0.163883 14 8 0 -5.105695 -3.340446 1.075091 15 1 0 -4.981703 -3.914010 1.847554 16 6 0 -2.415745 0.123339 2.615380 17 8 0 -2.560586 0.483273 3.891655 18 8 0 -1.329151 0.283899 2.080010 19 6 0 -3.831502 0.758893 4.526699 20 1 0 -4.090355 -0.071444 5.187204 21 1 0 -3.669856 1.658942 5.121616 22 1 0 -4.621006 0.920684 3.791984 23 6 0 -2.581323 1.029576 -2.546128 24 6 0 -1.188477 -0.776258 -1.568183 25 6 0 -1.924147 -1.876681 -2.382239 26 6 0 -3.167920 -1.335020 -3.123314 27 6 0 -3.734351 -0.003169 -2.613453 28 1 0 -2.413439 1.355412 -3.582320 29 1 0 -2.249294 -2.623820 -1.643903 30 1 0 -2.800936 -1.106807 -4.137095 31 1 0 -4.422791 0.364154 -3.376910 32 1 0 -1.569524 -0.805895 -0.543323 33 8 0 -1.329794 0.554419 -2.074793 34 8 0 0.186747 -0.975180 -1.416604 35 8 0 -1.142154 -2.511125 -3.377087 36 1 0 -0.400740 -2.982528 -2.940166 37 8 0 -4.225570 -2.270086 -3.167793 38 1 0 -3.890088 -3.066211 -3.612039 39 6 0 -2.951741 2.292634 -1.758046 40 8 0 -4.066700 2.835226 -2.241755 41 8 0 -2.285142 2.771603 -0.859296 42 6 0 1.908250 0.412963 -2.445936 43 6 0 2.803051 -0.631786 -0.428663 44 6 0 3.171960 -1.755332 -1.411173 45 6 0 2.059009 -2.039268 -2.460005 46 6 0 1.066293 -0.868215 -2.555794 47 1 0 2.775580 0.296494 -3.112558 48 1 0 3.337640 -2.656890 -0.803681 49 1 0 2.572660 -2.124842 -3.426229 50 1 0 0.510055 -0.890087 -3.491392 51 1 0 2.003883 -0.969174 0.238774 52 8 0 2.354534 0.569419 -1.101244 53 8 0 3.944975 -0.297595 0.299725 54 8 0 4.334625 -1.400208 -2.144049 55 1 0 4.986326 -1.074690 -1.498614 56 8 0 1.314531 -3.223687 -2.179452 57 1 0 1.867918 -3.991150 -2.395090 58 6 0 1.199382 1.665354 -2.951628 59 8 0 1.257890 2.698416 -2.083016 60 8 0 0.709605 1.720375 -4.054267 61 6 0 0.752839 3.967593 -2.569291 62 1 0 0.990822 4.086817 -3.626470 63 1 0 -0.329259 4.006623 -2.421871 64 1 0 1.247630 4.728724 -1.965912 65 6 0 4.961522 -0.489489 2.461865 66 6 0 6.202555 1.521376 2.230212 67 6 0 5.065736 2.232722 1.472862 68 6 0 3.708319 1.600369 1.839085 69 6 0 3.769463 0.069158 1.682080 70 1 0 4.794315 -0.289859 3.532020 71 1 0 5.237048 2.086198 0.400770 72 1 0 3.482802 1.825254 2.887130 73 1 0 2.846077 -0.387238 2.056682 74 1 0 7.175751 1.836827 1.841316 75 8 0 6.179620 0.118267 2.045850 76 8 0 6.050750 1.888495 3.588290 77 1 0 6.860528 1.649539 4.067226 78 8 0 5.108268 3.623180 1.699471 79 1 0 5.207698 3.742306 2.659925 80 8 0 2.636951 2.158451 1.085093 81 1 0 2.832732 1.995350 0.141588 82 6 0 5.061757 -2.007453 2.300920 83 8 0 6.289697 -2.458493 2.559264 84 8 0 4.107481 -2.706749 2.025979 85 6 0 6.460650 -3.889791 2.484524 86 1 0 6.246366 -4.243663 1.473255 87 1 0 7.503973 -4.068003 2.741688 88 1 0 5.794180 -4.389246 3.191494 89 6 0 -4.517617 4.059623 -1.618812 90 1 0 -3.758573 4.837860 -1.724967 91 1 0 -5.427192 4.333838 -2.150942 92 1 0 -4.722937 3.887707 -0.559979 93 19 0 -0.007346 1.731106 0.343830 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0758382 0.0339964 0.0328323 Leave Link 202 at Thu Oct 23 12:56:48 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9242.7266246898 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 12:56:48 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 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= 820 825 827 830 834 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 12:56:51 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 12:56:51 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_input0817-190058/Gau-87268.chk" B after Tr= 0.000718 0.001353 -0.000479 Rot= 1.000000 0.000083 0.000018 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= -3495.86983347607 Leave Link 401 at Thu Oct 23 12:57:10 2014, MaxMem= 1048576000 cpu: 154.0 (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= -3496.09843903585 DIIS: error= 3.48D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09843903585 IErMin= 1 ErrMin= 3.48D-04 ErrMax= 3.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-04 BMatP= 4.50D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.48D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.903 Goal= None Shift= 0.000 RMSDP=4.10D-05 MaxDP=3.91D-03 OVMax= 5.59D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.10D-05 CP: 1.00D+00 E= -3496.09928811356 Delta-E= -0.000849077713 Rises=F Damp=F DIIS: error= 5.36D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09928811356 IErMin= 2 ErrMin= 5.36D-05 ErrMax= 5.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-06 BMatP= 4.50D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.633D-01 0.106D+01 Coeff: -0.633D-01 0.106D+01 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=7.67D-06 MaxDP=4.71D-04 DE=-8.49D-04 OVMax= 8.11D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.09D-06 CP: 1.00D+00 1.07D+00 E= -3496.09929180796 Delta-E= -0.000003694397 Rises=F Damp=F DIIS: error= 4.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.09929180796 IErMin= 3 ErrMin= 4.45D-05 ErrMax= 4.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 8.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-01 0.610D+00 0.437D+00 Coeff: -0.472D-01 0.610D+00 0.437D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=4.33D-06 MaxDP=3.19D-04 DE=-3.69D-06 OVMax= 5.09D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.18D-06 CP: 1.00D+00 1.09D+00 4.79D-01 E= -3496.09930005087 Delta-E= -0.000008242909 Rises=F Damp=F DIIS: error= 1.91D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09930005087 IErMin= 4 ErrMin= 1.91D-05 ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-07 BMatP= 8.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-01 0.171D+00 0.229D+00 0.614D+00 Coeff: -0.147D-01 0.171D+00 0.229D+00 0.614D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=1.43D-04 DE=-8.24D-06 OVMax= 2.58D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.66D-07 CP: 1.00D+00 1.09D+00 5.39D-01 7.54D-01 E= -3496.09930047795 Delta-E= -0.000000427086 Rises=F Damp=F DIIS: error= 9.31D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09930047795 IErMin= 5 ErrMin= 9.31D-06 ErrMax= 9.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-07 BMatP= 7.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.537D-02 0.578D-01 0.113D+00 0.413D+00 0.422D+00 Coeff: -0.537D-02 0.578D-01 0.113D+00 0.413D+00 0.422D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=4.85D-07 MaxDP=7.97D-05 DE=-4.27D-07 OVMax= 1.02D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.64D-07 CP: 1.00D+00 1.09D+00 5.51D-01 8.15D-01 5.67D-01 E= -3496.09930063473 Delta-E= -0.000000156771 Rises=F Damp=F DIIS: error= 1.97D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09930063473 IErMin= 6 ErrMin= 1.97D-06 ErrMax= 1.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-09 BMatP= 2.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-03-0.161D-02 0.192D-01 0.109D+00 0.210D+00 0.664D+00 Coeff: -0.207D-03-0.161D-02 0.192D-01 0.109D+00 0.210D+00 0.664D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=1.25D-05 DE=-1.57D-07 OVMax= 2.28D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.41D-08 CP: 1.00D+00 1.09D+00 5.55D-01 8.28D-01 6.12D-01 CP: 7.25D-01 E= -3496.09930064096 Delta-E= -0.000000006234 Rises=F Damp=F DIIS: error= 6.14D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09930064096 IErMin= 7 ErrMin= 6.14D-07 ErrMax= 6.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 9.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.480D-03-0.779D-02-0.123D-02 0.189D-01 0.775D-01 0.383D+00 Coeff-Com: 0.529D+00 Coeff: 0.480D-03-0.779D-02-0.123D-02 0.189D-01 0.775D-01 0.383D+00 Coeff: 0.529D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=5.48D-08 MaxDP=5.16D-06 DE=-6.23D-09 OVMax= 1.18D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.37D-08 CP: 1.00D+00 1.09D+00 5.55D-01 8.31D-01 6.25D-01 CP: 8.01D-01 6.17D-01 E= -3496.09930064182 Delta-E= -0.000000000862 Rises=F Damp=F DIIS: error= 2.31D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09930064182 IErMin= 8 ErrMin= 2.31D-07 ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 1.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-03-0.427D-02-0.237D-02 0.753D-03 0.250D-01 0.156D+00 Coeff-Com: 0.308D+00 0.517D+00 Coeff: 0.287D-03-0.427D-02-0.237D-02 0.753D-03 0.250D-01 0.156D+00 Coeff: 0.308D+00 0.517D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=2.10D-06 DE=-8.62D-10 OVMax= 5.65D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.39D-08 CP: 1.00D+00 1.09D+00 5.55D-01 8.32D-01 6.29D-01 CP: 8.06D-01 6.80D-01 6.81D-01 E= -3496.09930064197 Delta-E= -0.000000000144 Rises=F Damp=F DIIS: error= 9.96D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09930064197 IErMin= 9 ErrMin= 9.96D-08 ErrMax= 9.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-11 BMatP= 1.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.786D-04-0.103D-02-0.114D-02-0.316D-02 0.860D-04 0.193D-01 Coeff-Com: 0.848D-01 0.320D+00 0.581D+00 Coeff: 0.786D-04-0.103D-02-0.114D-02-0.316D-02 0.860D-04 0.193D-01 Coeff: 0.848D-01 0.320D+00 0.581D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=7.38D-09 MaxDP=7.96D-07 DE=-1.44D-10 OVMax= 2.16D-06 SCF Done: E(RB3LYP) = -3496.09930064 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0075 KE= 3.470059307894D+03 PE=-2.665797724053D+04 EE= 1.044909200730D+04 Leave Link 502 at Thu Oct 23 13:01:28 2014, MaxMem= 1048576000 cpu: 2055.0 (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 13:01:29 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 13:01:29 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 13:02:58 2014, MaxMem= 1048576000 cpu: 712.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.50862189D-01 1.56762564D-02 1.32560777D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214065 -0.000549919 0.001263849 2 6 0.000241330 0.000257101 0.001015848 3 6 0.000077340 0.000267100 -0.000181128 4 6 -0.000057028 0.000592336 0.000142048 5 6 0.000117440 0.000188973 -0.000339739 6 1 -0.000063582 -0.000034719 0.000003550 7 1 -0.000015499 -0.000080853 -0.000085635 8 1 -0.000065967 0.000093893 0.000214444 9 1 -0.000115112 -0.000038071 0.000000403 10 8 -0.000473754 -0.000094984 -0.001005827 11 8 0.001112292 -0.000047091 -0.000371079 12 8 -0.000126403 -0.000242637 0.000017914 13 1 0.000043366 0.000114444 -0.000068418 14 8 0.000059322 -0.000330091 -0.000064161 15 1 0.000060821 -0.000005494 0.000024839 16 6 0.001334002 0.000018911 -0.000133993 17 8 -0.001041458 0.000315576 0.000288199 18 8 -0.000506387 0.000102018 -0.000259570 19 6 0.001199643 -0.000326156 -0.000538982 20 1 -0.000281742 -0.000148038 0.000007056 21 1 -0.000139296 0.000019730 0.000048614 22 1 -0.000157857 0.000056676 0.000066921 23 6 -0.000088948 0.000238982 0.000207156 24 6 0.000379924 -0.000044567 0.000405622 25 6 0.000633414 -0.000770885 -0.000762800 26 6 0.000030142 0.000527721 0.000148168 27 6 -0.000599860 0.000118136 -0.000290020 28 1 0.000128464 0.000182181 0.000112416 29 1 -0.000189817 0.000131994 0.000050968 30 1 0.000055160 0.000131471 0.000111962 31 1 0.000000408 -0.000149894 -0.000106298 32 1 -0.000262869 0.000346208 0.000040117 33 8 -0.000048597 -0.000051628 -0.000760074 34 8 -0.000019988 0.000814878 -0.000169811 35 8 -0.000675093 0.000068651 0.000421276 36 1 0.000237084 -0.000023001 -0.000024217 37 8 0.000025442 -0.000363622 0.000235920 38 1 -0.000057097 0.000061468 -0.000254459 39 6 -0.001087909 0.000213988 -0.000390896 40 8 0.000399020 -0.000286490 0.000129314 41 8 0.000493745 -0.000409946 0.000348722 42 6 0.000685344 0.000493899 0.000251057 43 6 0.000135273 -0.000123775 0.000112561 44 6 -0.000057664 -0.000121471 -0.000174558 45 6 0.000315267 0.000271975 0.000104548 46 6 -0.000584051 -0.000751973 0.000114350 47 1 -0.000069039 -0.000018340 0.000050137 48 1 0.000000074 0.000043419 -0.000006224 49 1 -0.000094859 0.000049514 -0.000025700 50 1 -0.000079634 -0.000104988 0.000036851 51 1 0.000077628 0.000135550 0.000019732 52 8 -0.000478394 -0.000191162 -0.000311650 53 8 0.000130759 0.000584678 0.000023151 54 8 -0.000054248 0.000004907 0.000079176 55 1 0.000067475 0.000010329 0.000008930 56 8 -0.000112692 0.000023477 -0.000223289 57 1 0.000023775 -0.000124158 0.000184114 58 6 -0.000181692 0.000221135 0.000020548 59 8 0.000169126 -0.000426640 0.000004088 60 8 0.000040798 -0.000050902 -0.000153153 61 6 -0.000086507 -0.000110141 0.000248503 62 1 0.000073228 0.000052049 0.000037404 63 1 -0.000041048 0.000008219 -0.000227989 64 1 -0.000053537 0.000019845 0.000032126 65 6 0.000014684 0.000057394 -0.000073160 66 6 -0.000117103 -0.000071104 0.000356806 67 6 -0.000041304 -0.000255375 -0.000085684 68 6 0.000189347 0.000215629 -0.000011855 69 6 0.000076851 -0.000475480 0.000126430 70 1 -0.000045185 -0.000092274 -0.000054757 71 1 0.000084406 -0.000054123 0.000064859 72 1 0.000054753 0.000056293 -0.000100595 73 1 0.000038086 0.000079288 0.000069445 74 1 -0.000002241 0.000071324 -0.000025440 75 8 -0.000056961 -0.000170702 0.000015895 76 8 0.000046697 0.000211458 -0.000311736 77 1 0.000007795 -0.000083517 0.000045822 78 8 -0.000123946 0.000132670 0.000033705 79 1 0.000074218 0.000011949 0.000067789 80 8 0.000097304 -0.000222502 -0.000106828 81 1 -0.000160124 -0.000061721 0.000072984 82 6 0.000533337 -0.000074861 0.000235376 83 8 -0.000177140 -0.000051097 -0.000128665 84 8 -0.000337997 -0.000068120 -0.000027238 85 6 0.000036550 0.000193671 0.000003000 86 1 -0.000029627 -0.000033230 -0.000002090 87 1 -0.000008438 -0.000039484 -0.000008543 88 1 -0.000010319 -0.000020910 0.000001543 89 6 -0.000054062 0.000136222 0.000013316 90 1 -0.000002618 -0.000022742 0.000002544 91 1 0.000006485 0.000008281 0.000019948 92 1 0.000004001 -0.000027060 -0.000007338 93 19 -0.000262863 -0.000109673 0.000111533 ------------------------------------------------------------------- Cartesian Forces: Max 0.001334002 RMS 0.000296952 Leave Link 716 at Thu Oct 23 13:02:58 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 0.001144143 RMS 0.000183473 Search for a local minimum. Step number 26 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18347D-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 23 24 25 26 DE= -7.30D-05 DEPred=-4.86D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 6.77D-02 DXNew= 1.9440D+00 2.0306D-01 Trust test= 1.50D+00 RLast= 6.77D-02 DXMaxT set to 1.16D+00 ITU= 1 1 0 1 1 0 -1 1 0 1 1 1 1 1 1 1 0 0 -1 -1 ITU= 0 -1 1 0 1 0 Eigenvalues --- 0.00096 0.00187 0.00333 0.00355 0.00504 Eigenvalues --- 0.00554 0.00611 0.00691 0.00828 0.00895 Eigenvalues --- 0.00938 0.01008 0.01030 0.01166 0.01216 Eigenvalues --- 0.01282 0.01329 0.01366 0.01459 0.01489 Eigenvalues --- 0.01502 0.01505 0.01508 0.01527 0.01539 Eigenvalues --- 0.01559 0.01563 0.01615 0.01633 0.01688 Eigenvalues --- 0.01713 0.01749 0.01838 0.01858 0.01978 Eigenvalues --- 0.02012 0.02213 0.02237 0.02258 0.02311 Eigenvalues --- 0.02435 0.02460 0.02599 0.02765 0.02974 Eigenvalues --- 0.03011 0.03116 0.03338 0.03364 0.03516 Eigenvalues --- 0.03753 0.03968 0.04113 0.04208 0.04292 Eigenvalues --- 0.04385 0.04476 0.04537 0.04561 0.04597 Eigenvalues --- 0.04722 0.04813 0.04921 0.04933 0.04970 Eigenvalues --- 0.05012 0.05127 0.05174 0.05198 0.05261 Eigenvalues --- 0.05293 0.05387 0.05500 0.05562 0.05761 Eigenvalues --- 0.05907 0.06051 0.06083 0.06216 0.06246 Eigenvalues --- 0.06334 0.06448 0.06495 0.06520 0.06701 Eigenvalues --- 0.06737 0.06784 0.07021 0.07060 0.07080 Eigenvalues --- 0.07196 0.07285 0.07380 0.07410 0.07657 Eigenvalues --- 0.07816 0.07846 0.08110 0.08159 0.08183 Eigenvalues --- 0.08211 0.08420 0.08827 0.09182 0.09699 Eigenvalues --- 0.10229 0.10290 0.10320 0.10350 0.10382 Eigenvalues --- 0.10504 0.10759 0.10769 0.10789 0.10808 Eigenvalues --- 0.10858 0.11040 0.11254 0.11891 0.12627 Eigenvalues --- 0.12989 0.13327 0.13963 0.14316 0.14834 Eigenvalues --- 0.15486 0.15791 0.15908 0.15938 0.15947 Eigenvalues --- 0.15982 0.15990 0.15995 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16009 0.16019 Eigenvalues --- 0.16024 0.16034 0.16089 0.16156 0.16369 Eigenvalues --- 0.16520 0.17011 0.17072 0.17329 0.17609 Eigenvalues --- 0.18023 0.18648 0.18843 0.19174 0.19517 Eigenvalues --- 0.19820 0.19932 0.20077 0.20332 0.21318 Eigenvalues --- 0.21591 0.22028 0.23263 0.23425 0.23930 Eigenvalues --- 0.24446 0.24505 0.24610 0.24924 0.24983 Eigenvalues --- 0.24992 0.25008 0.25120 0.25297 0.25528 Eigenvalues --- 0.25795 0.25874 0.26050 0.26233 0.26591 Eigenvalues --- 0.26635 0.26741 0.26869 0.26883 0.27116 Eigenvalues --- 0.27370 0.28050 0.28182 0.28409 0.29515 Eigenvalues --- 0.30124 0.30648 0.30943 0.31015 0.31202 Eigenvalues --- 0.31351 0.31454 0.31472 0.31500 0.31507 Eigenvalues --- 0.31556 0.31615 0.31635 0.31717 0.31735 Eigenvalues --- 0.31848 0.31903 0.31937 0.32055 0.32104 Eigenvalues --- 0.32569 0.33961 0.34142 0.34148 0.34228 Eigenvalues --- 0.34238 0.34241 0.34242 0.34246 0.34376 Eigenvalues --- 0.34443 0.34456 0.34461 0.35974 0.37770 Eigenvalues --- 0.38107 0.38962 0.39392 0.39922 0.40045 Eigenvalues --- 0.40858 0.41099 0.41742 0.41862 0.42265 Eigenvalues --- 0.42767 0.43225 0.43369 0.43405 0.43508 Eigenvalues --- 0.43676 0.43993 0.44144 0.44520 0.44712 Eigenvalues --- 0.45373 0.45633 0.45757 0.46198 0.46733 Eigenvalues --- 0.48179 0.49410 0.52403 0.53139 0.54216 Eigenvalues --- 0.55377 0.56179 0.57186 0.57734 0.58022 Eigenvalues --- 0.58073 0.58119 0.58178 0.58206 0.58578 Eigenvalues --- 0.69895 0.76227 0.92261 0.96965 0.98129 Eigenvalues --- 0.98705 1.18838 2.77884 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-4.11811845D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.44D-04 SmlDif= 1.00D-05 RMS Error= 0.7434010729D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 2.59340 -1.25323 -0.11328 -0.27124 0.04435 Iteration 1 RMS(Cart)= 0.03536693 RMS(Int)= 0.00047795 Iteration 2 RMS(Cart)= 0.00114396 RMS(Int)= 0.00022806 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00022806 ITry= 1 IFail=0 DXMaxC= 2.53D-01 DCOld= 1.00D+10 DXMaxT= 1.16D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53769 -0.00029 -0.00056 -0.00075 -0.00131 2.53638 R2 2.57283 0.00046 0.00036 0.00187 0.00224 2.57506 R3 2.83639 0.00006 -0.00001 0.00110 0.00108 2.83748 R4 2.89042 -0.00017 -0.00086 -0.00082 -0.00168 2.88874 R5 2.06411 -0.00002 -0.00012 -0.00072 -0.00084 2.06327 R6 2.74491 -0.00072 0.00076 -0.00079 -0.00003 2.74488 R7 2.62038 0.00025 0.00012 0.00125 0.00137 2.62175 R8 2.89122 0.00016 -0.00007 -0.00055 -0.00062 2.89060 R9 2.07439 0.00005 0.00028 0.00032 0.00060 2.07499 R10 2.67106 -0.00009 0.00023 -0.00034 -0.00011 2.67095 R11 2.85005 0.00018 0.00022 0.00013 0.00035 2.85040 R12 2.07627 -0.00003 -0.00003 -0.00018 -0.00021 2.07606 R13 2.70136 0.00036 0.00032 0.00113 0.00145 2.70281 R14 2.04889 0.00018 0.00085 0.00060 0.00146 2.05034 R15 2.71017 -0.00055 -0.00018 -0.00037 -0.00054 2.70963 R16 1.83535 0.00011 0.00010 0.00016 0.00026 1.83562 R17 1.83318 0.00003 -0.00008 -0.00007 -0.00015 1.83303 R18 2.52079 -0.00010 -0.00039 -0.00012 -0.00052 2.52027 R19 2.30909 -0.00032 -0.00028 -0.00081 -0.00109 2.30800 R20 2.73487 -0.00080 -0.00047 -0.00249 -0.00296 2.73191 R21 2.06381 0.00018 0.00037 0.00077 0.00115 2.06496 R22 2.06157 0.00002 0.00019 0.00009 0.00028 2.06185 R23 2.06084 0.00008 -0.00028 -0.00010 -0.00038 2.06046 R24 2.92790 -0.00033 0.00142 0.00215 0.00345 2.93134 R25 2.07702 -0.00003 -0.00005 -0.00054 -0.00059 2.07644 R26 2.68198 -0.00005 -0.00020 -0.00007 0.00061 2.68259 R27 2.89911 -0.00011 -0.00072 -0.00028 -0.00069 2.89842 R28 2.93658 0.00032 -0.00169 -0.00064 -0.00228 2.93430 R29 2.06700 0.00012 0.00055 0.00115 0.00176 2.06875 R30 2.70391 0.00034 -0.00192 -0.00173 -0.00294 2.70097 R31 2.64142 -0.00008 0.00045 0.00066 0.00152 2.64294 R32 2.92118 -0.00004 0.00007 0.00015 0.00005 2.92123 R33 2.07791 0.00000 0.00004 -0.00019 -0.00015 2.07776 R34 2.67498 -0.00054 0.00019 -0.00144 -0.00125 2.67373 R35 2.89975 -0.00017 0.00066 0.00087 0.00140 2.90115 R36 2.08257 -0.00006 0.00001 -0.00010 -0.00009 2.08248 R37 2.66910 0.00023 0.00043 0.00068 0.00111 2.67021 R38 2.06296 0.00002 0.00007 -0.00003 0.00004 2.06299 R39 5.87453 -0.00033 0.00872 -0.00629 0.00275 5.87728 R40 2.72723 -0.00033 -0.00005 0.00009 0.00017 2.72740 R41 6.11197 -0.00002 -0.00858 -0.02696 -0.03602 6.07595 R42 1.85426 0.00018 -0.00003 0.00037 0.00034 1.85460 R43 1.83578 0.00005 0.00001 0.00000 0.00001 1.83579 R44 2.51519 -0.00042 -0.00030 -0.00105 -0.00134 2.51385 R45 2.30013 0.00037 -0.00025 -0.00002 -0.00067 2.29946 R46 2.73229 0.00009 -0.00026 -0.00005 -0.00031 2.73198 R47 5.25007 -0.00011 -0.00507 -0.02624 -0.03206 5.21801 R48 2.90451 0.00045 -0.00013 0.00201 0.00206 2.90657 R49 2.07888 -0.00008 0.00010 -0.00028 -0.00017 2.07871 R50 2.69367 -0.00005 -0.00017 -0.00051 -0.00069 2.69298 R51 2.88250 0.00002 0.00056 0.00011 0.00074 2.88324 R52 2.90537 -0.00001 0.00023 -0.00005 0.00019 2.90557 R53 2.06834 -0.00009 0.00006 -0.00011 -0.00005 2.06829 R54 2.73614 0.00029 0.00133 0.00130 0.00262 2.73876 R55 2.63630 0.00031 -0.00011 -0.00008 -0.00019 2.63611 R56 2.93932 -0.00008 -0.00022 -0.00102 -0.00123 2.93809 R57 2.07810 -0.00004 0.00002 -0.00010 -0.00009 2.07801 R58 2.68248 -0.00003 -0.00005 -0.00035 -0.00041 2.68208 R59 2.90676 -0.00004 -0.00102 0.00018 -0.00084 2.90591 R60 2.07418 -0.00003 -0.00015 -0.00015 -0.00030 2.07389 R61 2.69629 0.00012 0.00084 0.00099 0.00183 2.69812 R62 2.05731 0.00001 0.00015 -0.00002 0.00013 2.05744 R63 2.72292 -0.00004 -0.00065 -0.00095 -0.00160 2.72132 R64 1.83922 0.00006 0.00005 0.00005 0.00010 1.83932 R65 1.83385 0.00007 0.00001 0.00017 0.00018 1.83403 R66 2.55297 -0.00013 0.00029 0.00011 0.00048 2.55345 R67 2.28236 0.00012 -0.00005 -0.00018 -0.00023 2.28214 R68 2.74001 0.00003 -0.00007 -0.00006 -0.00002 2.73999 R69 5.48545 -0.00007 -0.00607 -0.01589 -0.02204 5.46340 R70 2.06013 -0.00001 -0.00012 -0.00018 -0.00031 2.05982 R71 2.06507 0.00000 0.00007 -0.00002 0.00021 2.06529 R72 2.05989 0.00000 0.00000 0.00003 0.00003 2.05992 R73 6.79532 -0.00002 0.02234 0.02706 0.04925 6.84457 R74 2.89144 -0.00004 -0.00032 -0.00082 -0.00114 2.89029 R75 2.08131 -0.00006 -0.00006 -0.00029 -0.00035 2.08096 R76 2.68992 -0.00011 0.00103 0.00115 0.00218 2.69210 R77 2.89083 0.00005 -0.00019 0.00018 -0.00001 2.89081 R78 2.91039 -0.00001 -0.00033 0.00008 -0.00025 2.91014 R79 2.06825 0.00003 0.00002 0.00013 0.00015 2.06840 R80 2.67463 0.00018 0.00043 0.00105 0.00148 2.67611 R81 2.67394 -0.00023 -0.00053 -0.00107 -0.00160 2.67234 R82 2.91323 -0.00012 -0.00003 -0.00066 -0.00069 2.91253 R83 2.07026 -0.00004 -0.00020 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1.04001 0.00004 -0.00218 0.00113 -0.00105 1.03896 D287 -1.12926 0.00012 -0.00269 0.00434 0.00166 -1.12761 D288 3.10919 0.00008 -0.00307 0.00244 -0.00064 3.10856 D289 3.09904 0.00001 0.00750 0.00208 0.00958 3.10862 D290 0.01047 -0.00002 -0.00470 -0.00118 -0.00587 0.00459 D291 1.07690 -0.00004 0.00188 0.00082 0.00270 1.07960 D292 -3.12215 -0.00001 0.00167 0.00080 0.00247 -3.11968 D293 -1.03274 -0.00001 0.00179 0.00092 0.00271 -1.03003 Item Value Threshold Converged? Maximum Force 0.001144 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.253393 0.001800 NO RMS Displacement 0.035246 0.001200 NO Predicted change in Energy=-1.577639D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 13:02:59 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 -3.545028 -0.491730 1.850928 2 6 0 -4.351883 -0.885103 -0.378200 3 6 0 -5.697384 -1.225751 0.262404 4 6 0 -5.459007 -2.042441 1.533620 5 6 0 -4.403908 -1.376406 2.381170 6 1 0 -6.253856 -1.843839 -0.454531 7 1 0 -6.407048 -2.084231 2.087154 8 1 0 -4.334809 -1.624784 3.435090 9 1 0 -3.831521 -1.809117 -0.638055 10 8 0 -3.511564 -0.132556 0.536878 11 8 0 -4.594284 -0.062324 -1.468646 12 8 0 -6.402168 -0.055752 0.625864 13 1 0 -6.491717 0.476939 -0.181460 14 8 0 -5.063072 -3.343977 1.092149 15 1 0 -4.938703 -3.910441 1.869677 16 6 0 -2.414303 0.157986 2.595184 17 8 0 -2.567907 0.556461 3.858633 18 8 0 -1.328387 0.309622 2.057158 19 6 0 -3.843174 0.820831 4.486126 20 1 0 -4.089651 -0.005704 5.157056 21 1 0 -3.699283 1.731988 5.068842 22 1 0 -4.635251 0.958998 3.749659 23 6 0 -2.611413 1.029106 -2.577541 24 6 0 -1.194321 -0.749729 -1.611565 25 6 0 -1.918490 -1.873730 -2.401043 26 6 0 -3.177231 -1.351613 -3.130841 27 6 0 -3.753006 -0.019865 -2.629011 28 1 0 -2.484722 1.383854 -3.609758 29 1 0 -2.227630 -2.615456 -1.650589 30 1 0 -2.825688 -1.131241 -4.151750 31 1 0 -4.450872 0.330185 -3.392051 32 1 0 -1.595913 -0.747986 -0.593149 33 8 0 -1.335368 0.557540 -2.171949 34 8 0 0.179925 -0.937737 -1.432310 35 8 0 -1.144344 -2.513181 -3.397878 36 1 0 -0.396357 -2.976373 -2.962977 37 8 0 -4.226373 -2.297982 -3.148321 38 1 0 -3.894296 -3.089700 -3.602893 39 6 0 -2.973202 2.264666 -1.743890 40 8 0 -4.093839 2.821242 -2.195574 41 8 0 -2.296903 2.711757 -0.836483 42 6 0 1.927732 0.424067 -2.446351 43 6 0 2.799352 -0.617930 -0.417472 44 6 0 3.166277 -1.747119 -1.394401 45 6 0 2.057969 -2.028797 -2.447786 46 6 0 1.075523 -0.851222 -2.560793 47 1 0 2.804025 0.297462 -3.099110 48 1 0 3.323197 -2.646949 -0.782123 49 1 0 2.576943 -2.126773 -3.409800 50 1 0 0.530346 -0.872876 -3.502967 51 1 0 1.997517 -0.949553 0.249615 52 8 0 2.354493 0.582960 -1.096007 53 8 0 3.942277 -0.287092 0.310685 54 8 0 4.334969 -1.401418 -2.121755 55 1 0 4.986819 -1.081310 -1.473691 56 8 0 1.301012 -3.205340 -2.162595 57 1 0 1.852336 -3.979120 -2.360668 58 6 0 1.233499 1.676265 -2.973554 59 8 0 1.253932 2.708852 -2.102256 60 8 0 0.785593 1.730902 -4.093744 61 6 0 0.751577 3.972091 -2.606426 62 1 0 1.017550 4.090771 -3.656806 63 1 0 -0.334659 3.999596 -2.489084 64 1 0 1.221288 4.739989 -1.991654 65 6 0 4.961515 -0.500262 2.470687 66 6 0 6.214566 1.504963 2.246112 67 6 0 5.084065 2.225902 1.488644 68 6 0 3.722470 1.602575 1.853287 69 6 0 3.773649 0.071444 1.695168 70 1 0 4.798390 -0.306018 3.542272 71 1 0 5.256234 2.079492 0.416862 72 1 0 3.496089 1.832580 2.899773 73 1 0 2.846059 -0.377309 2.069477 74 1 0 7.190465 1.816145 1.860336 75 8 0 6.183899 0.102061 2.055402 76 8 0 6.061962 1.868584 3.604157 77 1 0 6.868317 1.621577 4.084738 78 8 0 5.136145 3.615854 1.717780 79 1 0 5.240573 3.733317 2.677949 80 8 0 2.654363 2.161525 1.095013 81 1 0 2.851165 1.994472 0.152898 82 6 0 5.053907 -2.017595 2.299496 83 8 0 6.277150 -2.475962 2.568534 84 8 0 4.103048 -2.708822 1.994065 85 6 0 6.446052 -3.905923 2.473860 86 1 0 6.248410 -4.243077 1.453457 87 1 0 7.484424 -4.091170 2.745768 88 1 0 5.766496 -4.415354 3.161047 89 6 0 -4.545765 4.016567 -1.519545 90 1 0 -3.787701 4.799629 -1.590878 91 1 0 -5.455974 4.312969 -2.038515 92 1 0 -4.750996 3.796856 -0.469496 93 19 0 0.014672 1.748515 0.326838 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0759040 0.0339484 0.0327984 Leave Link 202 at Thu Oct 23 13:02:59 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 9240.4231456367 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 13:02:59 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= 1.04D-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= 821 825 828 830 834 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 13:03:02 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 13:03:02 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0817-190058/Gau-87268.chk" B after Tr= 0.003714 0.002493 -0.005409 Rot= 1.000000 0.000212 0.000231 0.000110 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= -3495.87050123102 Leave Link 401 at Thu Oct 23 13:03:21 2014, MaxMem= 1048576000 cpu: 154.2 (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= 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= -3496.09066466532 DIIS: error= 1.08D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09066466532 IErMin= 1 ErrMin= 1.08D-03 ErrMax= 1.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-03 BMatP= 4.73D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.903 Goal= None Shift= 0.000 GapD= 0.903 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.40D-04 MaxDP=1.18D-02 OVMax= 1.14D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.40D-04 CP: 1.00D+00 E= -3496.09935714736 Delta-E= -0.008692482044 Rises=F Damp=F DIIS: error= 1.64D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09935714736 IErMin= 2 ErrMin= 1.64D-04 ErrMax= 1.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-04 BMatP= 4.73D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03 Coeff-Com: -0.485D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.485D-01 0.105D+01 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.93D-05 MaxDP=2.51D-03 DE=-8.69D-03 OVMax= 2.87D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.82D-05 CP: 1.00D+00 1.06D+00 E= -3496.09931647112 Delta-E= 0.000040676241 Rises=F Damp=F DIIS: error= 4.14D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09935714736 IErMin= 2 ErrMin= 1.64D-04 ErrMax= 4.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-04 BMatP= 1.23D-04 IDIUse=3 WtCom= 3.29D-01 WtEn= 6.71D-01 Coeff-Com: -0.481D-01 0.648D+00 0.400D+00 Coeff-En: 0.000D+00 0.576D+00 0.424D+00 Coeff: -0.159D-01 0.600D+00 0.416D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.95D-05 MaxDP=2.62D-03 DE= 4.07D-05 OVMax= 2.99D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.97D-06 CP: 1.00D+00 1.07D+00 3.76D-01 E= -3496.09948849341 Delta-E= -0.000172022286 Rises=F Damp=F DIIS: error= 1.66D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09948849341 IErMin= 2 ErrMin= 1.64D-04 ErrMax= 1.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-05 BMatP= 1.23D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03 Coeff-Com: -0.182D-01 0.205D+00 0.254D+00 0.559D+00 Coeff-En: 0.000D+00 0.000D+00 0.633D-01 0.937D+00 Coeff: -0.182D-01 0.205D+00 0.254D+00 0.559D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=5.36D-06 MaxDP=9.48D-04 DE=-1.72D-04 OVMax= 1.16D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.72D-06 CP: 1.00D+00 1.08D+00 4.67D-01 6.45D-01 E= -3496.09950230879 Delta-E= -0.000013815379 Rises=F Damp=F DIIS: error= 6.01D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09950230879 IErMin= 5 ErrMin= 6.01D-05 ErrMax= 6.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-06 BMatP= 2.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.615D-02 0.581D-01 0.123D+00 0.386D+00 0.438D+00 Coeff: -0.615D-02 0.581D-01 0.123D+00 0.386D+00 0.438D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.05D-06 MaxDP=2.83D-04 DE=-1.38D-05 OVMax= 3.23D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.51D-07 CP: 1.00D+00 1.08D+00 4.80D-01 7.41D-01 5.69D-01 E= -3496.09950526914 Delta-E= -0.000002960353 Rises=F Damp=F DIIS: error= 4.38D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09950526914 IErMin= 6 ErrMin= 4.38D-06 ErrMax= 4.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-08 BMatP= 3.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.635D-03 0.102D-02 0.240D-01 0.100D+00 0.172D+00 0.704D+00 Coeff: -0.635D-03 0.102D-02 0.240D-01 0.100D+00 0.172D+00 0.704D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=4.35D-07 MaxDP=3.90D-05 DE=-2.96D-06 OVMax= 5.40D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.23D-07 CP: 1.00D+00 1.08D+00 4.83D-01 7.53D-01 5.97D-01 CP: 7.62D-01 E= -3496.09950531758 Delta-E= -0.000000048440 Rises=F Damp=F DIIS: error= 1.95D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09950531758 IErMin= 7 ErrMin= 1.95D-06 ErrMax= 1.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-08 BMatP= 7.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.354D-03-0.674D-02-0.442D-03 0.141D-01 0.500D-01 0.404D+00 Coeff-Com: 0.539D+00 Coeff: 0.354D-03-0.674D-02-0.442D-03 0.141D-01 0.500D-01 0.404D+00 Coeff: 0.539D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.93D-07 MaxDP=1.70D-05 DE=-4.84D-08 OVMax= 4.16D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 1.00D+00 1.08D+00 4.83D-01 7.55D-01 6.08D-01 CP: 8.40D-01 6.02D-01 E= -3496.09950533266 Delta-E= -0.000000015076 Rises=F Damp=F DIIS: error= 7.97D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09950533266 IErMin= 8 ErrMin= 7.97D-07 ErrMax= 7.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-09 BMatP= 1.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-03-0.415D-02-0.237D-02-0.465D-03 0.147D-01 0.179D+00 Coeff-Com: 0.327D+00 0.487D+00 Coeff: 0.266D-03-0.415D-02-0.237D-02-0.465D-03 0.147D-01 0.179D+00 Coeff: 0.327D+00 0.487D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=6.66D-08 MaxDP=6.88D-06 DE=-1.51D-08 OVMax= 2.03D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.83D-08 CP: 1.00D+00 1.08D+00 4.83D-01 7.56D-01 6.11D-01 CP: 8.48D-01 6.62D-01 6.54D-01 E= -3496.09950533395 Delta-E= -0.000000001293 Rises=F Damp=F DIIS: error= 2.93D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09950533395 IErMin= 9 ErrMin= 2.93D-07 ErrMax= 2.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-10 BMatP= 2.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.867D-04-0.111D-02-0.129D-02-0.305D-02-0.114D-02 0.268D-01 Coeff-Com: 0.906D-01 0.300D+00 0.589D+00 Coeff: 0.867D-04-0.111D-02-0.129D-02-0.305D-02-0.114D-02 0.268D-01 Coeff: 0.906D-01 0.300D+00 0.589D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.55D-08 MaxDP=3.53D-06 DE=-1.29D-09 OVMax= 6.56D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.74D-08 CP: 1.00D+00 1.08D+00 4.83D-01 7.56D-01 6.11D-01 CP: 8.51D-01 6.76D-01 7.46D-01 7.19D-01 E= -3496.09950533503 Delta-E= -0.000000001084 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.09950533503 IErMin=10 ErrMin= 1.02D-07 ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-11 BMatP= 3.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-04-0.109D-03-0.421D-03-0.159D-02-0.229D-02-0.593D-02 Coeff-Com: 0.119D-01 0.110D+00 0.331D+00 0.558D+00 Coeff: 0.165D-04-0.109D-03-0.421D-03-0.159D-02-0.229D-02-0.593D-02 Coeff: 0.119D-01 0.110D+00 0.331D+00 0.558D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=8.90D-09 MaxDP=9.57D-07 DE=-1.08D-09 OVMax= 1.68D-06 SCF Done: E(RB3LYP) = -3496.09950534 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0075 KE= 3.470060056132D+03 PE=-2.665341089273D+04 EE= 1.044682818563D+04 Leave Link 502 at Thu Oct 23 13:08:13 2014, MaxMem= 1048576000 cpu: 2328.1 (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 13:08:14 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 13:08:14 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 13:09:43 2014, MaxMem= 1048576000 cpu: 706.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.18586513D-01 3.00919619D-02 1.38379794D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000441010 -0.000128064 0.000256215 2 6 -0.000087432 0.000377922 0.001380181 3 6 -0.000206758 -0.000103269 -0.000240405 4 6 -0.000139266 0.000000362 0.000362696 5 6 -0.000344225 -0.000017910 0.000007251 6 1 0.000004193 0.000058159 0.000163048 7 1 0.000067594 -0.000033676 0.000087730 8 1 0.000021563 0.000010681 -0.000361770 9 1 -0.000030131 -0.000130114 -0.000257520 10 8 -0.000442648 -0.000347573 -0.000749778 11 8 0.001712231 -0.000327534 0.000135615 12 8 -0.000138056 -0.000031315 0.000029786 13 1 0.000075410 -0.000001681 0.000006095 14 8 -0.000137860 -0.000016596 -0.000169698 15 1 0.000084483 0.000008377 0.000087693 16 6 -0.000296887 0.000878379 -0.000728938 17 8 0.000048091 0.000250762 0.000289227 18 8 0.000202336 -0.000082432 0.000109004 19 6 0.000489680 -0.000767002 0.000257966 20 1 -0.000335439 0.000325120 0.000039828 21 1 0.000110882 -0.000164332 0.000024114 22 1 -0.000085624 0.000062715 -0.000270059 23 6 0.000332473 0.000408975 -0.000152646 24 6 -0.000143086 -0.000468726 0.000747804 25 6 0.000418479 -0.000838661 -0.000037048 26 6 -0.000017786 0.000377109 0.000193123 27 6 -0.000851800 -0.000134251 -0.001011472 28 1 0.000138925 0.000018745 0.000313467 29 1 -0.000113106 0.000221979 0.000349961 30 1 -0.000080557 0.000062360 0.000101749 31 1 -0.000066975 -0.000015439 0.000074748 32 1 0.000468029 0.000401447 -0.000072288 33 8 -0.000048072 0.000211908 -0.001246621 34 8 -0.000324176 0.000840894 -0.000127094 35 8 0.000448838 0.000531128 0.000149064 36 1 -0.000047604 0.000113875 0.000083109 37 8 0.000081129 -0.000192149 -0.000407022 38 1 -0.000043970 0.000016226 -0.000083496 39 6 -0.000652805 -0.000130901 -0.000171592 40 8 -0.000128958 -0.000053390 -0.000069282 41 8 0.000661810 0.000139363 0.000540263 42 6 0.000298436 0.000334973 -0.000640300 43 6 -0.000040864 -0.000192494 -0.000208432 44 6 -0.000269426 -0.000087965 -0.000035530 45 6 -0.000165803 -0.000419719 0.000237870 46 6 -0.000672393 -0.000513268 0.000163404 47 1 -0.000241422 -0.000032220 0.000108277 48 1 0.000072042 0.000066878 -0.000023493 49 1 -0.000054558 0.000051140 -0.000120715 50 1 -0.000144098 -0.000146693 0.000018488 51 1 0.000018628 0.000208186 0.000079524 52 8 -0.000076047 -0.000276732 0.000215865 53 8 0.000341483 0.000497988 -0.000308427 54 8 0.000109824 -0.000092287 -0.000065454 55 1 -0.000072043 0.000006676 0.000030415 56 8 0.000197879 0.000288540 -0.000368668 57 1 0.000037114 -0.000077224 0.000190287 58 6 0.000154002 0.000250759 -0.000316005 59 8 0.000229515 -0.000397949 0.000090487 60 8 0.000085388 -0.000306029 0.000366328 61 6 -0.000191105 -0.000191381 0.000583297 62 1 0.000057826 0.000053786 0.000016965 63 1 -0.000058598 0.000159878 -0.000359554 64 1 -0.000051541 0.000015077 0.000051400 65 6 0.000438573 0.000220814 0.000083517 66 6 0.000020274 -0.000180580 -0.000138917 67 6 -0.000044741 -0.000070197 -0.000003593 68 6 0.000024453 0.000172038 -0.000006495 69 6 -0.000712146 -0.000336773 0.000457009 70 1 -0.000174414 0.000125950 -0.000035587 71 1 0.000018269 -0.000006391 -0.000045985 72 1 0.000013334 -0.000100578 0.000020327 73 1 0.000189934 0.000016870 -0.000001060 74 1 -0.000013868 -0.000007492 -0.000050335 75 8 -0.000408486 -0.000040563 0.000430381 76 8 0.000057131 0.000102111 0.000083802 77 1 0.000050640 -0.000068574 0.000090207 78 8 -0.000043433 0.000068627 -0.000040035 79 1 -0.000014418 -0.000081666 0.000030620 80 8 0.000077861 0.000227548 0.000305372 81 1 0.000107066 -0.000051186 -0.000291869 82 6 0.001293290 0.000202137 -0.001596955 83 8 -0.000666050 -0.000039406 0.000354775 84 8 -0.000404987 -0.000251232 0.000804286 85 6 0.000058169 -0.000078303 -0.000004689 86 1 -0.000027720 -0.000002195 0.000004280 87 1 -0.000023930 -0.000029960 -0.000002158 88 1 0.000016922 -0.000001032 0.000007075 89 6 -0.000046879 0.000057019 0.000094172 90 1 0.000006351 -0.000007793 -0.000005935 91 1 0.000011431 0.000014203 -0.000004050 92 1 0.000022310 0.000037732 0.000001428 93 19 -0.000433110 -0.000422520 0.000121378 ------------------------------------------------------------------- Cartesian Forces: Max 0.001712231 RMS 0.000333673 Leave Link 716 at Thu Oct 23 13:09:43 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001050641 RMS 0.000216959 Search for a local minimum. Step number 27 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21696D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 DE= -2.05D-04 DEPred=-1.58D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 4.12D-01 DXNew= 1.9440D+00 1.2373D+00 Trust test= 1.30D+00 RLast= 4.12D-01 DXMaxT set to 1.24D+00 ITU= 1 1 1 0 1 1 0 -1 1 0 1 1 1 1 1 1 1 0 0 -1 ITU= -1 0 -1 1 0 1 0 Eigenvalues --- 0.00045 0.00194 0.00331 0.00350 0.00506 Eigenvalues --- 0.00542 0.00577 0.00683 0.00818 0.00891 Eigenvalues --- 0.00960 0.01016 0.01055 0.01159 0.01221 Eigenvalues --- 0.01286 0.01330 0.01356 0.01460 0.01478 Eigenvalues --- 0.01502 0.01505 0.01508 0.01529 0.01546 Eigenvalues --- 0.01560 0.01567 0.01618 0.01643 0.01686 Eigenvalues --- 0.01714 0.01746 0.01844 0.01861 0.01971 Eigenvalues --- 0.02026 0.02215 0.02238 0.02259 0.02313 Eigenvalues --- 0.02432 0.02477 0.02599 0.02779 0.02976 Eigenvalues --- 0.03069 0.03234 0.03344 0.03427 0.03527 Eigenvalues --- 0.03749 0.04004 0.04098 0.04232 0.04305 Eigenvalues --- 0.04389 0.04496 0.04540 0.04577 0.04621 Eigenvalues --- 0.04747 0.04819 0.04904 0.04920 0.04976 Eigenvalues --- 0.05013 0.05123 0.05173 0.05203 0.05259 Eigenvalues --- 0.05299 0.05380 0.05501 0.05561 0.05820 Eigenvalues --- 0.05908 0.06073 0.06096 0.06214 0.06264 Eigenvalues --- 0.06354 0.06448 0.06507 0.06540 0.06700 Eigenvalues --- 0.06759 0.06852 0.07045 0.07080 0.07113 Eigenvalues --- 0.07190 0.07307 0.07400 0.07469 0.07776 Eigenvalues --- 0.07838 0.07869 0.08153 0.08180 0.08204 Eigenvalues --- 0.08233 0.08405 0.08836 0.09178 0.09698 Eigenvalues --- 0.10228 0.10290 0.10324 0.10354 0.10476 Eigenvalues --- 0.10566 0.10758 0.10789 0.10807 0.10811 Eigenvalues --- 0.10852 0.11078 0.11262 0.11945 0.12786 Eigenvalues --- 0.13019 0.13318 0.13921 0.14482 0.14857 Eigenvalues --- 0.15538 0.15794 0.15903 0.15929 0.15942 Eigenvalues --- 0.15982 0.15993 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16010 0.16019 Eigenvalues --- 0.16023 0.16030 0.16125 0.16340 0.16383 Eigenvalues --- 0.16735 0.17074 0.17104 0.17404 0.17602 Eigenvalues --- 0.18011 0.18686 0.18872 0.19177 0.19471 Eigenvalues --- 0.19824 0.19930 0.20126 0.20552 0.21557 Eigenvalues --- 0.21612 0.22139 0.23291 0.23675 0.23961 Eigenvalues --- 0.24431 0.24540 0.24611 0.24918 0.24984 Eigenvalues --- 0.25005 0.25019 0.25176 0.25474 0.25537 Eigenvalues --- 0.25863 0.25941 0.26050 0.26292 0.26595 Eigenvalues --- 0.26635 0.26861 0.26889 0.27047 0.27340 Eigenvalues --- 0.27368 0.28128 0.28449 0.28496 0.29723 Eigenvalues --- 0.30220 0.30900 0.30946 0.30993 0.31219 Eigenvalues --- 0.31350 0.31451 0.31471 0.31496 0.31554 Eigenvalues --- 0.31587 0.31613 0.31632 0.31732 0.31785 Eigenvalues --- 0.31862 0.31912 0.31980 0.32095 0.32114 Eigenvalues --- 0.32660 0.33961 0.34140 0.34228 0.34237 Eigenvalues --- 0.34240 0.34242 0.34245 0.34349 0.34376 Eigenvalues --- 0.34456 0.34460 0.34548 0.35931 0.37721 Eigenvalues --- 0.38053 0.38973 0.39476 0.39868 0.40071 Eigenvalues --- 0.40803 0.41273 0.41716 0.41960 0.42375 Eigenvalues --- 0.42843 0.43181 0.43368 0.43417 0.43628 Eigenvalues --- 0.43718 0.43987 0.44148 0.44483 0.44732 Eigenvalues --- 0.45396 0.45685 0.45747 0.46326 0.46833 Eigenvalues --- 0.48376 0.51378 0.52390 0.53472 0.54219 Eigenvalues --- 0.55375 0.56198 0.57180 0.57737 0.58021 Eigenvalues --- 0.58074 0.58113 0.58175 0.58206 0.59424 Eigenvalues --- 0.69911 0.77950 0.92612 0.96955 0.98208 Eigenvalues --- 0.98983 1.18612 2.78950 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-5.69305932D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.43D-05 SmlDif= 1.00D-05 RMS Error= 0.9771465263D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.99401 2.23156 -1.37877 -0.75538 -0.09143 Iteration 1 RMS(Cart)= 0.06192235 RMS(Int)= 0.00114282 Iteration 2 RMS(Cart)= 0.00256619 RMS(Int)= 0.00067006 Iteration 3 RMS(Cart)= 0.00000389 RMS(Int)= 0.00067006 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00067006 ITry= 1 IFail=0 DXMaxC= 3.53D-01 DCOld= 1.00D+10 DXMaxT= 1.24D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53638 0.00028 -0.00077 -0.00050 -0.00128 2.53510 R2 2.57506 -0.00030 0.00053 0.00137 0.00190 2.57696 R3 2.83748 0.00018 0.00000 0.00118 0.00118 2.83866 R4 2.88874 0.00030 -0.00113 -0.00023 -0.00136 2.88738 R5 2.06327 0.00016 -0.00013 -0.00059 -0.00073 2.06254 R6 2.74488 -0.00085 0.00111 -0.00105 0.00006 2.74494 R7 2.62175 0.00008 0.00012 0.00135 0.00147 2.62322 R8 2.89060 0.00018 -0.00004 -0.00038 -0.00043 2.89017 R9 2.07499 -0.00014 0.00044 0.00002 0.00047 2.07546 R10 2.67095 0.00001 0.00034 -0.00017 0.00017 2.67112 R11 2.85040 0.00006 0.00033 0.00004 0.00037 2.85077 R12 2.07606 -0.00001 0.00001 -0.00022 -0.00021 2.07585 R13 2.70281 0.00002 0.00036 0.00104 0.00140 2.70421 R14 2.05034 -0.00035 0.00125 0.00007 0.00132 2.05167 R15 2.70963 -0.00021 -0.00017 0.00045 0.00029 2.70992 R16 1.83562 -0.00002 0.00008 0.00010 0.00018 1.83580 R17 1.83303 0.00008 -0.00016 -0.00006 -0.00022 1.83281 R18 2.52027 0.00021 -0.00054 -0.00033 -0.00087 2.51941 R19 2.30800 0.00012 -0.00044 -0.00059 -0.00103 2.30697 R20 2.73191 -0.00023 -0.00059 -0.00242 -0.00301 2.72890 R21 2.06496 -0.00015 0.00053 0.00037 0.00090 2.06586 R22 2.06185 -0.00011 0.00027 -0.00008 0.00019 2.06205 R23 2.06046 0.00025 -0.00041 0.00024 -0.00017 2.06029 R24 2.93134 0.00033 0.00231 0.00457 0.00665 2.93800 R25 2.07644 -0.00027 -0.00005 -0.00116 -0.00121 2.07523 R26 2.68259 -0.00032 -0.00017 0.00006 0.00236 2.68495 R27 2.89842 0.00036 -0.00105 0.00062 0.00038 2.89880 R28 2.93430 -0.00071 -0.00219 -0.00271 -0.00481 2.92948 R29 2.06875 -0.00016 0.00073 0.00030 0.00123 2.06999 R30 2.70097 0.00056 -0.00287 -0.00137 -0.00239 2.69858 R31 2.64294 -0.00095 0.00093 -0.00024 0.00188 2.64482 R32 2.92123 0.00026 0.00012 0.00065 0.00039 2.92162 R33 2.07776 0.00012 0.00009 0.00013 0.00022 2.07798 R34 2.67373 -0.00023 0.00027 -0.00157 -0.00131 2.67242 R35 2.90115 -0.00001 0.00095 0.00097 0.00166 2.90281 R36 2.08248 -0.00011 0.00010 -0.00015 -0.00005 2.08243 R37 2.67021 0.00010 0.00060 0.00063 0.00123 2.67145 R38 2.06299 -0.00002 0.00013 -0.00007 0.00006 2.06305 R39 5.87728 -0.00062 0.01605 -0.01350 0.00359 5.88088 R40 2.72740 -0.00056 -0.00008 -0.00047 -0.00019 2.72721 R41 6.07595 -0.00015 -0.01137 -0.04639 -0.05923 6.01672 R42 1.85460 -0.00005 -0.00009 0.00020 0.00011 1.85471 R43 1.83579 0.00001 -0.00002 -0.00004 -0.00006 1.83573 R44 2.51385 0.00013 -0.00032 -0.00072 -0.00104 2.51281 R45 2.29946 0.00085 -0.00045 0.00007 -0.00160 2.29786 R46 2.73198 0.00011 -0.00043 -0.00006 -0.00049 2.73149 R47 5.21801 -0.00005 -0.00813 -0.03719 -0.04749 5.17052 R48 2.90657 0.00029 0.00020 0.00231 0.00300 2.90957 R49 2.07871 -0.00025 0.00019 -0.00075 -0.00057 2.07814 R50 2.69298 0.00005 -0.00016 -0.00056 -0.00076 2.69222 R51 2.88324 -0.00036 0.00072 -0.00068 0.00029 2.88353 R52 2.90557 0.00018 0.00024 0.00024 0.00052 2.90608 R53 2.06829 -0.00003 0.00018 0.00000 0.00018 2.06847 R54 2.73876 -0.00028 0.00178 0.00086 0.00264 2.74140 R55 2.63611 0.00031 -0.00018 0.00003 -0.00015 2.63596 R56 2.93809 0.00000 -0.00027 -0.00137 -0.00160 2.93649 R57 2.07801 -0.00006 0.00005 -0.00010 -0.00005 2.07797 R58 2.68208 0.00003 -0.00009 -0.00032 -0.00040 2.68167 R59 2.90591 0.00006 -0.00097 0.00069 -0.00029 2.90563 R60 2.07389 0.00008 -0.00016 -0.00001 -0.00017 2.07372 R61 2.69812 -0.00034 0.00121 0.00066 0.00187 2.69999 R62 2.05744 0.00006 0.00026 0.00015 0.00042 2.05786 R63 2.72132 0.00042 -0.00094 -0.00019 -0.00113 2.72020 R64 1.83932 -0.00002 0.00002 -0.00003 -0.00001 1.83931 R65 1.83403 0.00004 -0.00003 0.00017 0.00014 1.83417 R66 2.55345 0.00022 0.00056 0.00073 0.00150 2.55495 R67 2.28214 -0.00038 -0.00009 -0.00056 -0.00065 2.28149 R68 2.73999 0.00004 -0.00016 0.00006 0.00025 2.74023 R69 5.46340 -0.00003 -0.01026 -0.02273 -0.03314 5.43026 R70 2.05982 0.00000 -0.00019 -0.00023 -0.00042 2.05941 R71 2.06529 -0.00003 0.00009 0.00009 0.00063 2.06592 R72 2.05992 0.00001 0.00001 0.00005 0.00006 2.05998 R73 6.84457 -0.00002 0.03406 0.04105 0.07463 6.91920 R74 2.89029 0.00013 -0.00039 -0.00089 -0.00128 2.88901 R75 2.08096 0.00001 -0.00001 -0.00029 -0.00030 2.08066 R76 2.69210 -0.00048 0.00146 0.00074 0.00220 2.69430 R77 2.89081 0.00023 -0.00013 0.00033 0.00020 2.89101 R78 2.91014 0.00005 -0.00042 0.00016 -0.00025 2.90990 R79 2.06840 0.00000 0.00007 0.00013 0.00020 2.06860 R80 2.67611 -0.00021 0.00058 0.00057 0.00115 2.67726 R81 2.67234 0.00016 -0.00077 -0.00085 -0.00162 2.67072 R82 2.91253 -0.00005 0.00006 -0.00030 -0.00024 2.91229 R83 2.06991 0.00005 -0.00025 -0.00003 -0.00029 2.06963 R84 2.66390 -0.00001 0.00019 0.00015 0.00034 2.66424 R85 2.91041 0.00025 0.00111 0.00004 0.00115 2.91156 R86 2.06947 0.00000 -0.00015 -0.00025 -0.00040 2.06907 R87 2.69129 -0.00007 0.00000 0.00031 0.00031 2.69160 R88 2.07174 -0.00017 0.00051 0.00001 0.00052 2.07226 R89 1.83428 0.00010 -0.00013 0.00006 -0.00008 1.83420 R90 1.83860 0.00002 -0.00004 0.00002 -0.00002 1.83859 R91 1.84596 0.00031 -0.00053 -0.00026 -0.00079 1.84518 R92 2.52036 -0.00046 0.00078 -0.00015 0.00063 2.52099 R93 2.29523 0.00025 -0.00020 0.00011 -0.00009 2.29515 R94 2.72690 0.00009 -0.00037 -0.00033 -0.00070 2.72619 R95 2.06487 0.00000 0.00007 0.00008 0.00014 2.06502 R96 2.05838 -0.00002 0.00005 -0.00001 0.00004 2.05842 R97 2.06451 -0.00001 0.00003 0.00004 0.00007 2.06459 R98 2.06399 0.00000 -0.00003 -0.00009 -0.00011 2.06388 R99 2.05769 0.00000 0.00002 -0.00001 0.00001 2.05770 R100 2.06404 -0.00001 0.00011 0.00007 0.00018 2.06422 A1 2.17780 -0.00030 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3.09055 D285 -1.07588 -0.00018 -0.00808 -0.00153 -0.00962 -1.08549 D286 1.03896 -0.00002 -0.00344 -0.00078 -0.00422 1.03474 D287 -1.12761 0.00002 -0.00433 0.00140 -0.00291 -1.13052 D288 3.10856 -0.00004 -0.00488 -0.00013 -0.00503 3.10353 D289 3.10862 -0.00040 0.00050 -0.00152 -0.00101 3.10761 D290 0.00459 0.00034 0.00359 0.00114 0.00472 0.00932 D291 1.07960 -0.00004 0.00304 0.00115 0.00418 1.08378 D292 -3.11968 -0.00001 0.00270 0.00116 0.00386 -3.11582 D293 -1.03003 -0.00002 0.00288 0.00129 0.00417 -1.02586 Item Value Threshold Converged? Maximum Force 0.001051 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.352812 0.001800 NO RMS Displacement 0.062463 0.001200 NO Predicted change in Energy=-2.021713D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 13:09:43 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 -3.496846 -0.493941 1.832183 2 6 0 -4.329770 -0.905735 -0.386090 3 6 0 -5.659360 -1.265455 0.275262 4 6 0 -5.390541 -2.072405 1.546353 5 6 0 -4.337270 -1.384996 2.379335 6 1 0 -6.215668 -1.895913 -0.431331 7 1 0 -6.331849 -2.131283 2.109523 8 1 0 -4.254888 -1.622443 3.435538 9 1 0 -3.799172 -1.821551 -0.652563 10 8 0 -3.487085 -0.139511 0.515416 11 8 0 -4.604135 -0.088688 -1.474260 12 8 0 -6.378671 -0.105768 0.643624 13 1 0 -6.486997 0.422362 -0.164513 14 8 0 -4.973593 -3.368310 1.105264 15 1 0 -4.839182 -3.931751 1.883172 16 6 0 -2.360799 0.173687 2.553387 17 8 0 -2.508423 0.601622 3.807393 18 8 0 -1.283848 0.326514 1.999161 19 6 0 -3.780700 0.835871 4.449093 20 1 0 -3.994704 0.007805 5.129981 21 1 0 -3.656095 1.756248 5.021868 22 1 0 -4.587604 0.944571 3.724004 23 6 0 -2.654624 1.037439 -2.618111 24 6 0 -1.205884 -0.700056 -1.672345 25 6 0 -1.911827 -1.856681 -2.425361 26 6 0 -3.185838 -1.360299 -3.147015 27 6 0 -3.779825 -0.035070 -2.646468 28 1 0 -2.588372 1.432039 -3.640787 29 1 0 -2.200355 -2.590151 -1.658592 30 1 0 -2.845712 -1.139352 -4.171632 31 1 0 -4.496589 0.293916 -3.401363 32 1 0 -1.629014 -0.650236 -0.663209 33 8 0 -1.348722 0.568336 -2.312693 34 8 0 0.166347 -0.875316 -1.460004 35 8 0 -1.140653 -2.497824 -3.422430 36 1 0 -0.382628 -2.944281 -2.987279 37 8 0 -4.220288 -2.323814 -3.150338 38 1 0 -3.884695 -3.105937 -3.618664 39 6 0 -2.996429 2.233269 -1.720198 40 8 0 -4.127242 2.808174 -2.118831 41 8 0 -2.298201 2.638740 -0.810986 42 6 0 1.945402 0.439908 -2.471689 43 6 0 2.781095 -0.583783 -0.418487 44 6 0 3.143922 -1.730399 -1.376903 45 6 0 2.043264 -2.014134 -2.436487 46 6 0 1.076728 -0.826803 -2.578761 47 1 0 2.830622 0.293007 -3.107422 48 1 0 3.284316 -2.622776 -0.749927 49 1 0 2.570226 -2.133799 -3.391577 50 1 0 0.541571 -0.855343 -3.526734 51 1 0 1.970935 -0.897929 0.247151 52 8 0 2.348887 0.612362 -1.116288 53 8 0 3.922290 -0.255594 0.313418 54 8 0 4.323623 -1.408320 -2.096874 55 1 0 4.974444 -1.091507 -1.446172 56 8 0 1.269836 -3.178204 -2.139589 57 1 0 1.817929 -3.960670 -2.311086 58 6 0 1.272700 1.690138 -3.030942 59 8 0 1.242726 2.724147 -2.160378 60 8 0 0.873525 1.737822 -4.169359 61 6 0 0.743706 3.977814 -2.691414 62 1 0 1.041613 4.091414 -3.733523 63 1 0 -0.346378 3.991835 -2.609621 64 1 0 1.183618 4.756365 -2.067999 65 6 0 4.914569 -0.494808 2.484095 66 6 0 6.224245 1.476149 2.278985 67 6 0 5.127656 2.228250 1.502468 68 6 0 3.742974 1.644236 1.843983 69 6 0 3.753448 0.110739 1.695212 70 1 0 4.745123 -0.297784 3.554028 71 1 0 5.314745 2.076035 0.434156 72 1 0 3.501411 1.890981 2.883013 73 1 0 2.808598 -0.307656 2.062251 74 1 0 7.214853 1.761168 1.910573 75 8 0 6.159119 0.074371 2.084189 76 8 0 6.058163 1.842183 3.633907 77 1 0 6.848003 1.571176 4.128689 78 8 0 5.215023 3.616484 1.732403 79 1 0 5.311791 3.731782 2.693626 80 8 0 2.705452 2.223253 1.058485 81 1 0 2.919718 2.045134 0.122660 82 6 0 4.970662 -2.013680 2.309901 83 8 0 6.169357 -2.505096 2.628225 84 8 0 4.014063 -2.679199 1.967693 85 6 0 6.304596 -3.938457 2.536595 86 1 0 6.145030 -4.267995 1.506999 87 1 0 7.324251 -4.152050 2.854701 88 1 0 5.581258 -4.431678 3.190156 89 6 0 -4.570264 3.963285 -1.371335 90 1 0 -3.811629 4.748271 -1.404178 91 1 0 -5.485049 4.290174 -1.863252 92 1 0 -4.766324 3.682776 -0.333991 93 19 0 0.059573 1.785997 0.284499 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0757363 0.0341957 0.0329614 Leave Link 202 at Thu Oct 23 13:09:43 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9248.6758808282 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 13:09:43 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 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= 816 823 827 831 832 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 13:09:46 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 13:09:46 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_input0817-190058/Gau-87268.chk" B after Tr= 0.006577 0.005761 -0.013131 Rot= 1.000000 0.000345 0.000244 0.000005 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= -3495.87084788435 Leave Link 401 at Thu Oct 23 13:10:06 2014, MaxMem= 1048576000 cpu: 155.1 (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= 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= -3496.07964346969 DIIS: error= 1.80D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07964346969 IErMin= 1 ErrMin= 1.80D-03 ErrMax= 1.80D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-02 BMatP= 1.09D-02 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.80D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.904 Goal= None Shift= 0.000 GapD= 0.904 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.05D-04 MaxDP=1.75D-02 OVMax= 1.64D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.05D-04 CP: 1.00D+00 E= -3496.09934753086 Delta-E= -0.019704061167 Rises=F Damp=F DIIS: error= 2.12D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09934753086 IErMin= 2 ErrMin= 2.12D-04 ErrMax= 2.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-04 BMatP= 1.09D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03 Coeff-Com: -0.489D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.488D-01 0.105D+01 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=4.27D-05 MaxDP=4.31D-03 DE=-1.97D-02 OVMax= 3.71D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.10D-05 CP: 1.00D+00 1.06D+00 E= -3496.09924753220 Delta-E= 0.000099998666 Rises=F Damp=F DIIS: error= 4.95D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09934753086 IErMin= 2 ErrMin= 2.12D-04 ErrMax= 4.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-04 BMatP= 2.67D-04 IDIUse=3 WtCom= 3.10D-01 WtEn= 6.90D-01 Coeff-Com: -0.480D-01 0.653D+00 0.395D+00 Coeff-En: 0.000D+00 0.584D+00 0.416D+00 Coeff: -0.149D-01 0.605D+00 0.409D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=2.81D-05 MaxDP=3.20D-03 DE= 1.00D-04 OVMax= 3.62D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.14D-05 CP: 1.00D+00 1.08D+00 3.79D-01 E= -3496.09963423862 Delta-E= -0.000386706424 Rises=F Damp=F DIIS: error= 1.70D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09963423862 IErMin= 4 ErrMin= 1.70D-04 ErrMax= 1.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-05 BMatP= 2.67D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 Coeff-Com: -0.180D-01 0.205D+00 0.243D+00 0.570D+00 Coeff-En: 0.000D+00 0.000D+00 0.372D-01 0.963D+00 Coeff: -0.180D-01 0.205D+00 0.242D+00 0.571D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=7.48D-06 MaxDP=9.98D-04 DE=-3.87D-04 OVMax= 1.40D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.28D-06 CP: 1.00D+00 1.08D+00 4.65D-01 6.62D-01 E= -3496.09965886825 Delta-E= -0.000024629633 Rises=F Damp=F DIIS: error= 7.44D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09965886825 IErMin= 5 ErrMin= 7.44D-05 ErrMax= 7.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-06 BMatP= 4.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.595D-02 0.564D-01 0.116D+00 0.400D+00 0.434D+00 Coeff: -0.595D-02 0.564D-01 0.116D+00 0.400D+00 0.434D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=2.95D-06 MaxDP=3.33D-04 DE=-2.46D-05 OVMax= 4.48D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.36D-06 CP: 1.00D+00 1.08D+00 4.76D-01 7.58D-01 5.58D-01 E= -3496.09966523488 Delta-E= -0.000006366625 Rises=F Damp=F DIIS: error= 7.14D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09966523488 IErMin= 6 ErrMin= 7.14D-06 ErrMax= 7.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 8.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.718D-03 0.206D-02 0.243D-01 0.110D+00 0.174D+00 0.690D+00 Coeff: -0.718D-03 0.206D-02 0.243D-01 0.110D+00 0.174D+00 0.690D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=6.24D-07 MaxDP=5.04D-05 DE=-6.37D-06 OVMax= 8.01D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.58D-07 CP: 1.00D+00 1.08D+00 4.80D-01 7.70D-01 5.89D-01 CP: 7.52D-01 E= -3496.09966533655 Delta-E= -0.000000101669 Rises=F Damp=F DIIS: error= 2.35D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09966533655 IErMin= 7 ErrMin= 2.35D-06 ErrMax= 2.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-08 BMatP= 1.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-03-0.607D-02 0.226D-03 0.171D-01 0.509D-01 0.396D+00 Coeff-Com: 0.541D+00 Coeff: 0.300D-03-0.607D-02 0.226D-03 0.171D-01 0.509D-01 0.396D+00 Coeff: 0.541D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=2.72D-07 MaxDP=2.08D-05 DE=-1.02D-07 OVMax= 6.05D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.59D-07 CP: 1.00D+00 1.08D+00 4.79D-01 7.72D-01 5.98D-01 CP: 8.33D-01 6.02D-01 E= -3496.09966536785 Delta-E= -0.000000031299 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09966536785 IErMin= 8 ErrMin= 1.28D-06 ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-09 BMatP= 4.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-03-0.386D-02-0.192D-02 0.896D-03 0.158D-01 0.179D+00 Coeff-Com: 0.329D+00 0.482D+00 Coeff: 0.240D-03-0.386D-02-0.192D-02 0.896D-03 0.158D-01 0.179D+00 Coeff: 0.329D+00 0.482D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=9.34D-08 MaxDP=9.87D-06 DE=-3.13D-08 OVMax= 2.88D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.71D-08 CP: 1.00D+00 1.08D+00 4.79D-01 7.72D-01 6.00D-01 CP: 8.40D-01 6.65D-01 6.50D-01 E= -3496.09966537151 Delta-E= -0.000000003662 Rises=F Damp=F DIIS: error= 5.03D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09966537151 IErMin= 9 ErrMin= 5.03D-07 ErrMax= 5.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-10 BMatP= 5.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.804D-04-0.105D-02-0.115D-02-0.283D-02-0.754D-03 0.270D-01 Coeff-Com: 0.885D-01 0.290D+00 0.601D+00 Coeff: 0.804D-04-0.105D-02-0.115D-02-0.283D-02-0.754D-03 0.270D-01 Coeff: 0.885D-01 0.290D+00 0.601D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.52D-08 MaxDP=4.31D-06 DE=-3.66D-09 OVMax= 8.96D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.45D-08 CP: 1.00D+00 1.08D+00 4.79D-01 7.73D-01 6.00D-01 CP: 8.43D-01 6.78D-01 7.50D-01 7.40D-01 E= -3496.09966537284 Delta-E= -0.000000001337 Rises=F Damp=F DIIS: error= 2.03D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.09966537284 IErMin=10 ErrMin= 2.03D-07 ErrMax= 2.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.83D-11 BMatP= 6.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-04-0.101D-03-0.404D-03-0.170D-02-0.238D-02-0.680D-02 Coeff-Com: 0.959D-02 0.107D+00 0.351D+00 0.543D+00 Coeff: 0.157D-04-0.101D-03-0.404D-03-0.170D-02-0.238D-02-0.680D-02 Coeff: 0.959D-02 0.107D+00 0.351D+00 0.543D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=1.34D-06 DE=-1.34D-09 OVMax= 2.08D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.10D-09 CP: 1.00D+00 1.08D+00 4.79D-01 7.73D-01 6.00D-01 CP: 8.43D-01 6.83D-01 7.65D-01 8.10D-01 6.75D-01 E= -3496.09966537253 Delta-E= 0.000000000313 Rises=F Damp=F DIIS: error= 5.02D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.09966537284 IErMin=11 ErrMin= 5.02D-08 ErrMax= 5.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 9.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-05 0.927D-04-0.655D-04-0.543D-03-0.119D-02-0.742D-02 Coeff-Com: -0.728D-02 0.185D-01 0.108D+00 0.297D+00 0.593D+00 Coeff: -0.240D-05 0.927D-04-0.655D-04-0.543D-03-0.119D-02-0.742D-02 Coeff: -0.728D-02 0.185D-01 0.108D+00 0.297D+00 0.593D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=4.17D-09 MaxDP=5.65D-07 DE= 3.13D-10 OVMax= 6.15D-07 SCF Done: E(RB3LYP) = -3496.09966537 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0075 KE= 3.470070976789D+03 PE=-2.666996133011D+04 EE= 1.045511480712D+04 Leave Link 502 at Thu Oct 23 13:15:25 2014, MaxMem= 1048576000 cpu: 2544.6 (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 13:15:26 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 13:15:26 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 13:16:55 2014, MaxMem= 1048576000 cpu: 711.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-4.72843586D-01 4.54346649D-02 1.51600030D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001235452 0.000170644 -0.000595965 2 6 -0.000595799 0.000498964 0.001515752 3 6 -0.000474105 -0.000357659 -0.000290095 4 6 -0.000176946 -0.000528915 0.000518254 5 6 -0.000805655 -0.000292834 0.000264809 6 1 0.000050725 0.000136240 0.000289785 7 1 0.000140631 0.000024797 0.000224130 8 1 0.000107282 -0.000167526 -0.000964387 9 1 -0.000164752 -0.000135015 -0.000393783 10 8 -0.000782357 -0.000571682 -0.000216070 11 8 0.002301094 -0.000344055 0.000643064 12 8 -0.000132766 0.000087644 0.000044736 13 1 0.000100750 -0.000081714 0.000035010 14 8 -0.000359516 0.000342265 -0.000245009 15 1 0.000124595 -0.000020780 0.000160517 16 6 -0.001901649 0.001730852 -0.001525955 17 8 0.000968579 0.000106609 0.000498924 18 8 0.000867202 -0.000314933 0.000516169 19 6 -0.000194770 -0.000822906 0.001011673 20 1 -0.000350866 0.000679036 0.000099430 21 1 0.000295513 -0.000308610 0.000055629 22 1 0.000020694 0.000132869 -0.000443203 23 6 0.000694025 0.000526451 -0.000440347 24 6 -0.000041616 -0.001162859 0.000865976 25 6 -0.000130608 -0.000638611 0.000414777 26 6 -0.000254339 0.000323023 0.000124073 27 6 -0.000843811 -0.000782600 -0.001785972 28 1 0.000058155 -0.000057927 0.000554741 29 1 0.000132049 0.000124518 0.000232192 30 1 -0.000268178 0.000010717 0.000135575 31 1 -0.000031571 0.000017046 0.000174969 32 1 0.001100516 0.000528614 -0.000505259 33 8 -0.001227079 0.000687166 -0.000971321 34 8 -0.000666375 0.001230858 -0.000657541 35 8 0.000797193 0.000662486 -0.000012168 36 1 -0.000491300 -0.000570343 0.000212488 37 8 0.000280516 0.000047042 -0.000680100 38 1 0.000027939 -0.000052477 0.000110795 39 6 -0.000134848 -0.000654384 -0.001065053 40 8 -0.000726047 -0.000035409 -0.000151234 41 8 0.001326551 0.000819382 0.001475593 42 6 0.000054389 -0.000029776 -0.001086070 43 6 -0.000670996 -0.000028885 -0.000520673 44 6 -0.000369528 -0.000021536 0.000308333 45 6 -0.000324393 -0.000639728 0.000411107 46 6 -0.000240639 0.000023160 0.000042760 47 1 -0.000300842 -0.000070740 0.000166457 48 1 0.000111409 0.000101512 -0.000103083 49 1 -0.000057438 0.000014027 -0.000183348 50 1 0.000014919 -0.000112384 0.000158046 51 1 0.000152037 0.000032051 0.000104821 52 8 0.001121537 -0.000139237 0.001023485 53 8 0.000779167 0.001028568 -0.000707970 54 8 0.000307643 -0.000126708 -0.000181123 55 1 -0.000141155 0.000023513 0.000026870 56 8 0.000600570 0.000820240 -0.000478742 57 1 -0.000067150 -0.000120459 0.000156454 58 6 -0.000314017 -0.000301453 0.000046728 59 8 0.000506156 -0.000186952 -0.000591236 60 8 0.000336683 -0.000148769 0.000601431 61 6 -0.000464880 -0.000319762 0.001060881 62 1 0.000097112 0.000049946 -0.000022956 63 1 0.000102268 0.000315590 -0.000500031 64 1 -0.000094404 0.000059098 0.000044607 65 6 0.001025816 0.000430360 -0.000301553 66 6 0.000329822 -0.000284646 -0.000665005 67 6 -0.000047684 0.000018008 0.000229901 68 6 0.000145109 -0.000067634 -0.000277831 69 6 -0.001450673 -0.000350303 0.000556643 70 1 -0.000230579 0.000102497 -0.000016310 71 1 -0.000022664 -0.000032872 -0.000209081 72 1 0.000014050 -0.000305502 0.000155965 73 1 0.000257223 0.000006368 -0.000030944 74 1 -0.000049382 -0.000037161 -0.000059514 75 8 -0.000796891 0.000138112 0.000771802 76 8 -0.000070454 0.000069519 0.000411603 77 1 0.000120266 -0.000060688 0.000119325 78 8 -0.000017553 -0.000078561 -0.000164078 79 1 -0.000076647 -0.000113193 0.000042864 80 8 0.000132261 0.000365038 0.000456496 81 1 -0.000315401 -0.000253133 -0.000404357 82 6 0.001503519 0.000231636 -0.000602074 83 8 -0.000889431 0.000207124 0.000052036 84 8 -0.000442374 -0.000384558 0.000624611 85 6 0.000086906 -0.000350750 -0.000076964 86 1 -0.000008372 0.000000426 0.000033654 87 1 -0.000033431 -0.000008928 -0.000017384 88 1 0.000023021 0.000050678 0.000023856 89 6 -0.000039098 -0.000016378 0.000181058 90 1 0.000019203 0.000003607 -0.000028309 91 1 0.000014797 0.000021254 -0.000014894 92 1 0.000032028 0.000075785 0.000010549 93 19 -0.000226340 -0.000583407 0.000185587 ------------------------------------------------------------------- Cartesian Forces: Max 0.002301094 RMS 0.000530045 Leave Link 716 at Thu Oct 23 13:16:55 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004130818 RMS 0.000338922 Search for a local minimum. Step number 28 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .33892D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 DE= -1.60D-04 DEPred=-2.02D-04 R= 7.92D-01 TightC=F SS= 1.41D+00 RLast= 5.70D-01 DXNew= 2.0809D+00 1.7094D+00 Trust test= 7.92D-01 RLast= 5.70D-01 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 0 1 1 0 -1 1 0 1 1 1 1 1 1 1 0 0 ITU= -1 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00044 0.00203 0.00330 0.00349 0.00505 Eigenvalues --- 0.00546 0.00572 0.00688 0.00813 0.00890 Eigenvalues --- 0.00957 0.01026 0.01132 0.01160 0.01232 Eigenvalues --- 0.01297 0.01334 0.01373 0.01470 0.01477 Eigenvalues --- 0.01501 0.01505 0.01508 0.01531 0.01541 Eigenvalues --- 0.01562 0.01587 0.01622 0.01659 0.01691 Eigenvalues --- 0.01714 0.01779 0.01846 0.01870 0.01950 Eigenvalues --- 0.02028 0.02216 0.02239 0.02264 0.02310 Eigenvalues --- 0.02429 0.02516 0.02671 0.02785 0.02971 Eigenvalues --- 0.03121 0.03245 0.03339 0.03485 0.03555 Eigenvalues --- 0.03766 0.04014 0.04093 0.04232 0.04309 Eigenvalues --- 0.04408 0.04511 0.04544 0.04577 0.04639 Eigenvalues --- 0.04768 0.04852 0.04906 0.04921 0.04993 Eigenvalues --- 0.05014 0.05118 0.05162 0.05205 0.05270 Eigenvalues --- 0.05297 0.05459 0.05528 0.05554 0.05882 Eigenvalues --- 0.05918 0.06063 0.06104 0.06210 0.06272 Eigenvalues --- 0.06403 0.06438 0.06516 0.06573 0.06716 Eigenvalues --- 0.06782 0.06878 0.07064 0.07108 0.07135 Eigenvalues --- 0.07215 0.07304 0.07392 0.07524 0.07786 Eigenvalues --- 0.07852 0.07996 0.08119 0.08218 0.08238 Eigenvalues --- 0.08361 0.08545 0.08872 0.09174 0.09730 Eigenvalues --- 0.10263 0.10320 0.10341 0.10356 0.10474 Eigenvalues --- 0.10557 0.10756 0.10787 0.10811 0.10833 Eigenvalues --- 0.10857 0.11154 0.11315 0.11942 0.12769 Eigenvalues --- 0.13033 0.13293 0.13943 0.14425 0.14849 Eigenvalues --- 0.15500 0.15775 0.15912 0.15927 0.15939 Eigenvalues --- 0.15982 0.15993 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16010 0.16020 Eigenvalues --- 0.16027 0.16029 0.16139 0.16300 0.16528 Eigenvalues --- 0.16725 0.17093 0.17195 0.17553 0.17733 Eigenvalues --- 0.18157 0.18684 0.18924 0.19166 0.19384 Eigenvalues --- 0.19853 0.19959 0.20133 0.20651 0.21593 Eigenvalues --- 0.21723 0.22038 0.23211 0.23681 0.24006 Eigenvalues --- 0.24485 0.24522 0.24618 0.24921 0.24985 Eigenvalues --- 0.25009 0.25017 0.25185 0.25535 0.25552 Eigenvalues --- 0.25866 0.25928 0.26051 0.26305 0.26602 Eigenvalues --- 0.26648 0.26900 0.26996 0.27176 0.27353 Eigenvalues --- 0.27548 0.28300 0.28439 0.28562 0.29718 Eigenvalues --- 0.30225 0.30881 0.30945 0.31040 0.31218 Eigenvalues --- 0.31356 0.31457 0.31477 0.31495 0.31554 Eigenvalues --- 0.31593 0.31614 0.31631 0.31731 0.31783 Eigenvalues --- 0.31861 0.31912 0.32018 0.32100 0.32139 Eigenvalues --- 0.32641 0.33961 0.34137 0.34228 0.34237 Eigenvalues --- 0.34240 0.34242 0.34245 0.34351 0.34376 Eigenvalues --- 0.34456 0.34460 0.34567 0.35753 0.37745 Eigenvalues --- 0.37948 0.39072 0.39554 0.39871 0.40094 Eigenvalues --- 0.40831 0.41266 0.41610 0.41918 0.42549 Eigenvalues --- 0.42837 0.43346 0.43372 0.43494 0.43636 Eigenvalues --- 0.43843 0.44049 0.44155 0.44450 0.44744 Eigenvalues --- 0.45440 0.45732 0.45887 0.46389 0.46918 Eigenvalues --- 0.48423 0.51718 0.52384 0.53441 0.54220 Eigenvalues --- 0.55407 0.56209 0.57177 0.57737 0.58021 Eigenvalues --- 0.58074 0.58112 0.58174 0.58206 0.59438 Eigenvalues --- 0.69873 0.81919 0.93734 0.96948 0.98516 Eigenvalues --- 0.99364 1.19029 2.79883 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.01352520D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.55D-05 SmlDif= 1.00D-05 RMS Error= 0.7381044014D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.80068 0.48156 -0.07711 -0.01030 -0.19484 Iteration 1 RMS(Cart)= 0.03447458 RMS(Int)= 0.00060128 Iteration 2 RMS(Cart)= 0.00096597 RMS(Int)= 0.00043406 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00043406 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043406 ITry= 1 IFail=0 DXMaxC= 2.60D-01 DCOld= 1.00D+10 DXMaxT= 1.71D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53510 0.00081 -0.00017 -0.00034 -0.00051 2.53459 R2 2.57696 -0.00076 0.00020 0.00035 0.00054 2.57750 R3 2.83866 0.00041 0.00003 0.00100 0.00103 2.83968 R4 2.88738 0.00074 -0.00031 0.00034 0.00004 2.88742 R5 2.06254 0.00013 -0.00008 0.00023 0.00015 2.06269 R6 2.74494 -0.00076 0.00026 -0.00149 -0.00123 2.74371 R7 2.62322 -0.00012 0.00002 0.00065 0.00067 2.62389 R8 2.89017 0.00011 -0.00011 0.00070 0.00059 2.89076 R9 2.07546 -0.00029 0.00012 -0.00011 0.00001 2.07547 R10 2.67112 0.00004 0.00001 0.00026 0.00027 2.67139 R11 2.85077 -0.00015 0.00008 0.00016 0.00024 2.85101 R12 2.07585 -0.00001 -0.00001 -0.00020 -0.00021 2.07564 R13 2.70421 -0.00033 0.00010 0.00058 0.00068 2.70489 R14 2.05167 -0.00089 0.00029 -0.00039 -0.00010 2.05157 R15 2.70992 0.00083 -0.00017 0.00060 0.00044 2.71035 R16 1.83580 -0.00009 0.00003 0.00010 0.00013 1.83593 R17 1.83281 0.00016 -0.00003 0.00004 0.00001 1.83283 R18 2.51941 0.00100 -0.00007 0.00065 0.00058 2.51999 R19 2.30697 0.00049 -0.00011 -0.00050 -0.00062 2.30636 R20 2.72890 0.00047 -0.00015 -0.00145 -0.00160 2.72730 R21 2.06586 -0.00038 0.00017 -0.00004 0.00013 2.06599 R22 2.06205 -0.00020 0.00007 -0.00009 -0.00002 2.06203 R23 2.06029 0.00029 -0.00014 0.00047 0.00033 2.06062 R24 2.93800 0.00081 0.00005 0.00628 0.00613 2.94412 R25 2.07523 -0.00053 0.00006 -0.00170 -0.00165 2.07358 R26 2.68495 -0.00079 -0.00029 0.00000 0.00132 2.68627 R27 2.89880 0.00033 -0.00041 0.00078 0.00081 2.89961 R28 2.92948 -0.00002 0.00003 -0.00243 -0.00230 2.92718 R29 2.06999 -0.00071 0.00033 -0.00040 0.00005 2.07004 R30 2.69858 0.00071 -0.00079 -0.00041 0.00011 2.69869 R31 2.64482 -0.00029 0.00030 0.00137 0.00240 2.64722 R32 2.92162 0.00070 -0.00004 0.00075 0.00044 2.92206 R33 2.07798 0.00005 -0.00005 0.00019 0.00014 2.07812 R34 2.67242 -0.00001 0.00003 -0.00111 -0.00107 2.67135 R35 2.90281 0.00004 0.00017 0.00044 0.00041 2.90321 R36 2.08243 -0.00021 0.00001 -0.00025 -0.00024 2.08219 R37 2.67145 -0.00022 0.00010 0.00030 0.00040 2.67185 R38 2.06305 -0.00010 0.00001 -0.00016 -0.00015 2.06289 R39 5.88088 -0.00031 0.00386 -0.01495 -0.01039 5.87049 R40 2.72721 0.00000 0.00016 -0.00067 -0.00028 2.72693 R41 6.01672 -0.00027 0.00087 -0.05258 -0.05259 5.96413 R42 1.85471 -0.00002 0.00005 -0.00007 -0.00002 1.85469 R43 1.83573 0.00000 0.00001 -0.00001 -0.00001 1.83572 R44 2.51281 0.00062 -0.00014 -0.00007 -0.00020 2.51261 R45 2.29786 0.00207 0.00002 0.00059 -0.00025 2.29761 R46 2.73149 0.00013 -0.00007 -0.00023 -0.00031 2.73118 R47 5.17052 -0.00011 -0.00113 -0.02850 -0.03105 5.13947 R48 2.90957 0.00006 0.00004 0.00248 0.00282 2.91239 R49 2.07814 -0.00033 0.00009 -0.00097 -0.00087 2.07727 R50 2.69222 0.00061 0.00001 0.00055 0.00053 2.69275 R51 2.88353 -0.00055 0.00017 -0.00047 -0.00015 2.88338 R52 2.90608 -0.00001 -0.00004 -0.00102 -0.00103 2.90505 R53 2.06847 -0.00006 0.00000 0.00000 -0.00001 2.06846 R54 2.74140 -0.00081 0.00042 0.00000 0.00042 2.74182 R55 2.63596 0.00004 -0.00008 0.00043 0.00034 2.63630 R56 2.93649 0.00014 -0.00005 -0.00063 -0.00067 2.93582 R57 2.07797 -0.00013 -0.00001 -0.00016 -0.00017 2.07780 R58 2.68167 0.00019 -0.00003 0.00001 -0.00002 2.68165 R59 2.90563 0.00012 -0.00015 0.00138 0.00121 2.90684 R60 2.07372 0.00013 -0.00006 0.00003 -0.00003 2.07368 R61 2.69999 -0.00093 0.00029 -0.00009 0.00020 2.70020 R62 2.05786 -0.00014 -0.00002 0.00000 -0.00001 2.05784 R63 2.72020 0.00056 -0.00037 0.00011 -0.00026 2.71994 R64 1.83931 -0.00007 0.00002 0.00000 0.00002 1.83932 R65 1.83417 0.00003 0.00001 0.00007 0.00008 1.83425 R66 2.55495 -0.00001 -0.00004 0.00100 0.00106 2.55601 R67 2.28149 -0.00068 0.00003 -0.00072 -0.00069 2.28080 R68 2.74023 -0.00001 -0.00007 0.00005 0.00018 2.74041 R69 5.43026 -0.00015 -0.00213 -0.01984 -0.02205 5.40821 R70 2.05941 0.00005 -0.00003 -0.00014 -0.00017 2.05924 R71 2.06592 -0.00017 -0.00005 -0.00018 0.00006 2.06598 R72 2.05998 0.00003 0.00000 0.00006 0.00006 2.06005 R73 6.91920 -0.00002 0.00492 0.04512 0.04973 6.96893 R74 2.88901 0.00045 -0.00010 -0.00024 -0.00034 2.88867 R75 2.08066 0.00004 -0.00002 -0.00008 -0.00011 2.08056 R76 2.69430 -0.00075 0.00038 0.00006 0.00044 2.69474 R77 2.89101 0.00023 -0.00003 0.00002 -0.00001 2.89100 R78 2.90990 0.00006 -0.00006 0.00011 0.00005 2.90994 R79 2.06860 -0.00003 0.00001 0.00003 0.00004 2.06863 R80 2.67726 -0.00048 0.00024 0.00030 0.00054 2.67781 R81 2.67072 0.00051 -0.00019 -0.00054 -0.00073 2.66999 R82 2.91229 -0.00008 -0.00009 -0.00020 -0.00029 2.91200 R83 2.06963 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-3.04251 D268 1.17263 -0.00001 -0.00050 0.00190 0.00140 1.17403 D269 -3.03287 -0.00008 0.00011 0.00401 0.00412 -3.02875 D270 -0.99658 -0.00005 0.00028 0.00387 0.00415 -0.99243 D271 -3.05064 -0.00006 -0.00031 0.00190 0.00159 -3.04905 D272 -0.97295 -0.00012 0.00029 0.00402 0.00431 -0.96864 D273 1.06334 -0.00009 0.00046 0.00388 0.00434 1.06768 D274 -0.81968 -0.00001 0.00053 0.00151 0.00205 -0.81764 D275 1.34645 -0.00001 0.00029 0.00194 0.00222 1.34867 D276 -2.85758 -0.00011 0.00050 0.00203 0.00254 -2.85504 D277 -1.16989 0.00018 0.00013 -0.00622 -0.00609 -1.17598 D278 0.90789 0.00007 0.00031 -0.00441 -0.00410 0.90379 D279 3.01503 0.00006 0.00076 -0.00366 -0.00291 3.01212 D280 3.03197 0.00015 -0.00008 -0.00734 -0.00741 3.02456 D281 -1.17344 0.00003 0.00011 -0.00553 -0.00543 -1.17886 D282 0.93371 0.00003 0.00056 -0.00478 -0.00423 0.92947 D283 1.01277 0.00026 0.00001 -0.00679 -0.00677 1.00600 D284 3.09055 0.00015 0.00020 -0.00498 -0.00478 3.08576 D285 -1.08549 0.00014 0.00065 -0.00424 -0.00359 -1.08908 D286 1.03474 0.00015 0.00029 -0.00098 -0.00069 1.03406 D287 -1.13052 0.00019 0.00071 -0.00052 0.00019 -1.13033 D288 3.10353 0.00029 0.00042 -0.00110 -0.00068 3.10285 D289 3.10761 -0.00030 0.00112 -0.00336 -0.00225 3.10537 D290 0.00932 0.00022 -0.00009 0.00191 0.00181 0.01113 D291 1.08378 -0.00005 0.00059 0.00082 0.00140 1.08519 D292 -3.11582 -0.00001 0.00051 0.00086 0.00137 -3.11445 D293 -1.02586 -0.00005 0.00055 0.00088 0.00143 -1.02443 Item Value Threshold Converged? Maximum Force 0.004131 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.260162 0.001800 NO RMS Displacement 0.034145 0.001200 NO Predicted change in Energy=-1.539316D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 13:16:55 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 -3.518325 -0.486244 1.811810 2 6 0 -4.351193 -0.913511 -0.404298 3 6 0 -5.681389 -1.268538 0.258412 4 6 0 -5.413508 -2.064440 1.537019 5 6 0 -4.360134 -1.371519 2.365517 6 1 0 -6.236606 -1.905733 -0.442985 7 1 0 -6.355214 -2.119064 2.099740 8 1 0 -4.279047 -1.600420 3.423651 9 1 0 -3.820735 -1.830666 -0.666737 10 8 0 -3.509745 -0.141328 0.492214 11 8 0 -4.624524 -0.102375 -1.497588 12 8 0 -6.402567 -0.106251 0.615296 13 1 0 -6.509215 0.415095 -0.197537 14 8 0 -4.996169 -3.364433 1.107302 15 1 0 -4.867019 -3.922559 1.889928 16 6 0 -2.380090 0.187182 2.525264 17 8 0 -2.528406 0.633282 3.773170 18 8 0 -1.302576 0.330180 1.970228 19 6 0 -3.800242 0.867127 4.413983 20 1 0 -4.017516 0.038650 5.093445 21 1 0 -3.675663 1.786399 4.988518 22 1 0 -4.606596 0.978284 3.688389 23 6 0 -2.682320 1.039231 -2.643414 24 6 0 -1.218017 -0.671540 -1.705847 25 6 0 -1.914301 -1.851108 -2.429171 26 6 0 -3.189250 -1.369126 -3.159380 27 6 0 -3.798930 -0.046943 -2.669090 28 1 0 -2.649116 1.466202 -3.653684 29 1 0 -2.199991 -2.570545 -1.648073 30 1 0 -2.845572 -1.149206 -4.182896 31 1 0 -4.518929 0.267649 -3.426918 32 1 0 -1.656429 -0.586189 -0.705623 33 8 0 -1.363528 0.566020 -2.403487 34 8 0 0.152399 -0.837471 -1.467515 35 8 0 -1.143263 -2.506723 -3.416077 36 1 0 -0.388294 -2.950857 -2.973326 37 8 0 -4.214369 -2.342863 -3.164640 38 1 0 -3.870947 -3.119948 -3.635665 39 6 0 -3.007265 2.203538 -1.698318 40 8 0 -4.143808 2.791943 -2.058765 41 8 0 -2.294554 2.577822 -0.787149 42 6 0 1.963122 0.440073 -2.469466 43 6 0 2.787454 -0.574498 -0.406681 44 6 0 3.137650 -1.730681 -1.357395 45 6 0 2.030164 -2.015563 -2.409009 46 6 0 1.078960 -0.817948 -2.573609 47 1 0 2.850873 0.278270 -3.097203 48 1 0 3.273829 -2.618196 -0.722790 49 1 0 2.552731 -2.159601 -3.363129 50 1 0 0.554648 -0.850460 -3.527487 51 1 0 1.978565 -0.878357 0.265242 52 8 0 2.358771 0.618622 -1.112249 53 8 0 3.933850 -0.246651 0.317555 54 8 0 4.317093 -1.423927 -2.084424 55 1 0 4.973933 -1.109479 -1.438628 56 8 0 1.242883 -3.164102 -2.088459 57 1 0 1.782912 -3.956588 -2.238415 58 6 0 1.308266 1.692590 -3.044353 59 8 0 1.244812 2.723132 -2.170605 60 8 0 0.943249 1.741798 -4.193730 61 6 0 0.753753 3.975096 -2.713209 62 1 0 1.081352 4.093500 -3.745734 63 1 0 -0.338411 3.981162 -2.664436 64 1 0 1.169332 4.755317 -2.075296 65 6 0 4.939866 -0.494947 2.482972 66 6 0 6.246224 1.478951 2.281234 67 6 0 5.147381 2.232116 1.508898 68 6 0 3.763917 1.646509 1.851920 69 6 0 3.774909 0.113147 1.702095 70 1 0 4.774300 -0.303258 3.554423 71 1 0 5.332688 2.082382 0.439984 72 1 0 3.522643 1.894645 2.890561 73 1 0 2.831633 -0.305019 2.073293 74 1 0 7.235688 1.766334 1.911525 75 8 0 6.182578 0.077545 2.081251 76 8 0 6.082244 1.839959 3.637357 77 1 0 6.872653 1.567126 4.130282 78 8 0 5.234266 3.619964 1.741819 79 1 0 5.335008 3.733482 2.702869 80 8 0 2.724276 2.222017 1.066310 81 1 0 2.938785 2.043025 0.130810 82 6 0 4.998079 -2.012873 2.301420 83 8 0 6.196157 -2.504448 2.621309 84 8 0 4.042211 -2.678279 1.956564 85 6 0 6.332879 -3.937312 2.525981 86 1 0 6.177643 -4.264001 1.494793 87 1 0 7.351411 -4.151259 2.847405 88 1 0 5.607349 -4.433061 3.175192 89 6 0 -4.577421 3.916193 -1.260720 90 1 0 -3.816730 4.699819 -1.266506 91 1 0 -5.494992 4.265801 -1.731381 92 1 0 -4.766666 3.592814 -0.234589 93 19 0 0.083455 1.793532 0.274301 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760408 0.0339986 0.0328038 Leave Link 202 at Thu Oct 23 13:16:56 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9242.9430671102 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 13:16:56 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 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= 815 823 829 831 833 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 13:16:59 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 13:16:59 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0817-190058/Gau-87268.chk" B after Tr= 0.002544 0.000635 -0.006388 Rot= 1.000000 0.000201 0.000244 0.000028 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= -3495.87142085119 Leave Link 401 at Thu Oct 23 13:17:18 2014, MaxMem= 1048576000 cpu: 154.6 (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= 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= -3496.09295989585 DIIS: error= 1.17D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09295989585 IErMin= 1 ErrMin= 1.17D-03 ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-03 BMatP= 3.74D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.903 Goal= None Shift= 0.000 GapD= 0.903 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.27D-04 MaxDP=1.16D-02 OVMax= 1.13D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.27D-04 CP: 1.00D+00 E= -3496.09975124483 Delta-E= -0.006791348971 Rises=F Damp=F DIIS: error= 2.05D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.09975124483 IErMin= 2 ErrMin= 2.05D-04 ErrMax= 2.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 3.74D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.05D-03 Coeff-Com: -0.447D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.446D-01 0.104D+01 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=2.68D-05 MaxDP=2.53D-03 DE=-6.79D-03 OVMax= 3.35D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.60D-05 CP: 1.00D+00 1.05D+00 E= -3496.09969400375 Delta-E= 0.000057241075 Rises=F Damp=F DIIS: error= 4.12D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.09975124483 IErMin= 2 ErrMin= 2.05D-04 ErrMax= 4.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-04 BMatP= 1.01D-04 IDIUse=3 WtCom= 3.30D-01 WtEn= 6.70D-01 Coeff-Com: -0.478D-01 0.661D+00 0.387D+00 Coeff-En: 0.000D+00 0.616D+00 0.384D+00 Coeff: -0.158D-01 0.630D+00 0.385D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.70D-05 MaxDP=2.16D-03 DE= 5.72D-05 OVMax= 3.02D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.81D-06 CP: 1.00D+00 1.07D+00 4.06D-01 E= -3496.09985854967 Delta-E= -0.000164545918 Rises=F Damp=F DIIS: error= 8.81D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.09985854967 IErMin= 4 ErrMin= 8.81D-05 ErrMax= 8.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-05 BMatP= 1.01D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-01 0.215D+00 0.220D+00 0.584D+00 Coeff: -0.187D-01 0.215D+00 0.220D+00 0.584D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=4.31D-06 MaxDP=6.88D-04 DE=-1.65D-04 OVMax= 9.51D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.29D-06 CP: 1.00D+00 1.08D+00 4.60D-01 6.60D-01 E= -3496.09986579940 Delta-E= -0.000007249733 Rises=F Damp=F DIIS: error= 3.93D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.09986579940 IErMin= 5 ErrMin= 3.93D-05 ErrMax= 3.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-06 BMatP= 1.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-02 0.600D-01 0.983D-01 0.396D+00 0.451D+00 Coeff: -0.620D-02 0.600D-01 0.983D-01 0.396D+00 0.451D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.78D-06 MaxDP=2.31D-04 DE=-7.25D-06 OVMax= 2.97D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.77D-07 CP: 1.00D+00 1.08D+00 4.71D-01 7.59D-01 5.86D-01 E= -3496.09986799609 Delta-E= -0.000002196684 Rises=F Damp=F DIIS: error= 4.16D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.09986799609 IErMin= 6 ErrMin= 4.16D-06 ErrMax= 4.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-08 BMatP= 2.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.946D-03 0.484D-02 0.218D-01 0.115D+00 0.188D+00 0.671D+00 Coeff: -0.946D-03 0.484D-02 0.218D-01 0.115D+00 0.188D+00 0.671D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.92D-07 MaxDP=3.32D-05 DE=-2.20D-06 OVMax= 3.98D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.80D-07 CP: 1.00D+00 1.08D+00 4.75D-01 7.72D-01 6.10D-01 CP: 7.50D-01 E= -3496.09986803648 Delta-E= -0.000000040394 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.09986803648 IErMin= 7 ErrMin= 1.94D-06 ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-08 BMatP= 6.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-03-0.523D-02 0.422D-03 0.184D-01 0.550D-01 0.386D+00 Coeff-Com: 0.545D+00 Coeff: 0.224D-03-0.523D-02 0.422D-03 0.184D-01 0.550D-01 0.386D+00 Coeff: 0.545D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=2.19D-05 DE=-4.04D-08 OVMax= 3.17D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.00D-07 CP: 1.00D+00 1.08D+00 4.75D-01 7.74D-01 6.22D-01 CP: 8.14D-01 5.95D-01 E= -3496.09986804816 Delta-E= -0.000000011685 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.09986804816 IErMin= 8 ErrMin= 1.25D-06 ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-09 BMatP= 1.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-03-0.383D-02-0.174D-02 0.106D-02 0.174D-01 0.181D+00 Coeff-Com: 0.345D+00 0.461D+00 Coeff: 0.231D-03-0.383D-02-0.174D-02 0.106D-02 0.174D-01 0.181D+00 Coeff: 0.345D+00 0.461D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=5.93D-08 MaxDP=9.05D-06 DE=-1.17D-08 OVMax= 1.62D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.13D-08 CP: 1.00D+00 1.08D+00 4.75D-01 7.74D-01 6.24D-01 CP: 8.25D-01 6.58D-01 6.35D-01 E= -3496.09986804972 Delta-E= -0.000000001557 Rises=F Damp=F DIIS: error= 3.76D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.09986804972 IErMin= 9 ErrMin= 3.76D-07 ErrMax= 3.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-10 BMatP= 2.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.902D-04-0.123D-02-0.107D-02-0.280D-02-0.809D-04 0.341D-01 Coeff-Com: 0.103D+00 0.271D+00 0.597D+00 Coeff: 0.902D-04-0.123D-02-0.107D-02-0.280D-02-0.809D-04 0.341D-01 Coeff: 0.103D+00 0.271D+00 0.597D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=2.11D-08 MaxDP=3.24D-06 DE=-1.56D-09 OVMax= 4.24D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.55D-08 CP: 1.00D+00 1.08D+00 4.75D-01 7.74D-01 6.24D-01 CP: 8.27D-01 6.71D-01 7.13D-01 7.44D-01 E= -3496.09986805034 Delta-E= -0.000000000620 Rises=F Damp=F DIIS: error= 9.99D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.09986805034 IErMin=10 ErrMin= 9.99D-08 ErrMax= 9.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-11 BMatP= 2.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-04-0.170D-03-0.332D-03-0.154D-02-0.207D-02-0.373D-02 Coeff-Com: 0.125D-01 0.889D-01 0.324D+00 0.583D+00 Coeff: 0.193D-04-0.170D-03-0.332D-03-0.154D-02-0.207D-02-0.373D-02 Coeff: 0.125D-01 0.889D-01 0.324D+00 0.583D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=7.69D-09 MaxDP=8.54D-07 DE=-6.20D-10 OVMax= 1.23D-06 SCF Done: E(RB3LYP) = -3496.09986805 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0075 KE= 3.470063144738D+03 PE=-2.665851711504D+04 EE= 1.044941103514D+04 Leave Link 502 at Thu Oct 23 13:22:08 2014, MaxMem= 1048576000 cpu: 2312.3 (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 13:22:09 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 13:22:09 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 13:23:38 2014, MaxMem= 1048576000 cpu: 707.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-4.16642055D-01 7.08190348D-02 1.58036341D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001463828 0.000454767 -0.001066255 2 6 -0.000448958 0.000502253 0.000941180 3 6 -0.000510893 -0.000360041 -0.000305083 4 6 -0.000048678 -0.000742172 0.000447983 5 6 -0.000943527 -0.000272863 0.000349230 6 1 0.000069573 0.000130751 0.000294621 7 1 0.000096612 0.000103613 0.000242758 8 1 0.000124593 -0.000260761 -0.000962093 9 1 -0.000169539 -0.000140989 -0.000177012 10 8 -0.000625412 -0.000810373 0.000168077 11 8 0.001734186 -0.000198708 0.000636693 12 8 -0.000042705 0.000108307 0.000122455 13 1 0.000158088 -0.000156337 0.000037219 14 8 -0.000447383 0.000463967 -0.000251110 15 1 0.000137572 0.000010537 0.000153147 16 6 -0.002211547 0.001630593 -0.001533344 17 8 0.001301885 0.000052270 0.000523720 18 8 0.001099053 -0.000156710 0.000365896 19 6 -0.000642286 -0.000740017 0.001066434 20 1 -0.000264598 0.000687071 0.000115500 21 1 0.000366812 -0.000306932 0.000030157 22 1 0.000075739 0.000114960 -0.000427710 23 6 0.001094506 0.000349857 -0.000577599 24 6 0.000001084 -0.001457641 0.000552348 25 6 -0.000532492 -0.000374500 0.000820740 26 6 -0.000295390 0.000176514 0.000011551 27 6 -0.000700887 -0.001029840 -0.001427959 28 1 -0.000028049 -0.000020071 0.000455977 29 1 0.000292304 0.000123725 0.000130912 30 1 -0.000226961 -0.000045205 0.000106184 31 1 -0.000027303 0.000007772 0.000183239 32 1 0.001181911 0.000788004 -0.000499872 33 8 -0.001504024 0.000753116 -0.000144063 34 8 -0.000546233 0.001961454 -0.000732125 35 8 0.001229514 0.000493288 -0.000310790 36 1 -0.000610880 -0.000275954 0.000408365 37 8 0.000289932 0.000153920 -0.000740201 38 1 0.000099861 -0.000069262 0.000221371 39 6 -0.000058315 -0.000708439 -0.001470946 40 8 -0.000851629 0.000047971 -0.000089184 41 8 0.001605625 0.000836483 0.001424421 42 6 -0.000144732 -0.000255748 -0.001467476 43 6 -0.000814558 0.000271206 -0.000984709 44 6 -0.000399428 -0.000010980 0.000460711 45 6 -0.000205135 -0.000903923 0.000414558 46 6 -0.000315120 0.000292387 0.000322443 47 1 -0.000263891 -0.000176067 0.000114560 48 1 0.000183051 -0.000013432 -0.000197651 49 1 0.000058230 -0.000006573 -0.000185095 50 1 0.000042552 -0.000068960 0.000068920 51 1 -0.000046892 0.000020311 0.000101809 52 8 0.001012437 -0.000377522 0.001052289 53 8 0.000837063 0.000609153 -0.000632093 54 8 0.000252455 -0.000191492 -0.000191358 55 1 -0.000197512 0.000051820 0.000038520 56 8 0.000466633 0.000741639 -0.000588925 57 1 0.000091359 -0.000037383 0.000152853 58 6 -0.000685723 -0.000514595 0.000452459 59 8 0.000741114 -0.000075708 -0.000844599 60 8 0.000372933 0.000003065 0.000545278 61 6 -0.000600795 -0.000400348 0.001143568 62 1 0.000143060 0.000041413 -0.000046178 63 1 0.000109705 0.000332435 -0.000529147 64 1 -0.000080886 0.000035853 0.000047011 65 6 0.001222773 0.000527530 -0.000565907 66 6 0.000363101 -0.000391315 -0.000890894 67 6 -0.000011825 0.000076260 0.000247053 68 6 0.000085076 -0.000043284 -0.000076719 69 6 -0.001644547 -0.000055534 0.000515621 70 1 -0.000244207 0.000090494 0.000007869 71 1 -0.000027774 -0.000030740 -0.000252829 72 1 0.000032802 -0.000380678 0.000231142 73 1 0.000301767 -0.000082519 0.000019717 74 1 -0.000045488 -0.000027179 -0.000028422 75 8 -0.000932369 0.000202919 0.000825135 76 8 -0.000098789 0.000080551 0.000548336 77 1 0.000124873 -0.000045048 0.000092007 78 8 -0.000011494 -0.000084456 -0.000171426 79 1 -0.000109002 -0.000151965 0.000022791 80 8 0.000206655 0.000500848 0.000504776 81 1 -0.000214009 -0.000195633 -0.000479384 82 6 0.001206992 0.000127984 -0.000125728 83 8 -0.000813638 0.000328030 -0.000073888 84 8 -0.000333665 -0.000332406 0.000468968 85 6 0.000078063 -0.000473241 -0.000108277 86 1 -0.000003132 0.000011370 0.000039969 87 1 -0.000028030 0.000012558 -0.000018328 88 1 0.000022452 0.000064181 0.000029497 89 6 -0.000041362 -0.000045319 0.000180758 90 1 0.000015300 0.000019959 -0.000032419 91 1 0.000006591 0.000031036 -0.000016465 92 1 0.000034030 0.000035133 -0.000005523 93 19 -0.000382050 -0.000960465 0.000769993 ------------------------------------------------------------------- Cartesian Forces: Max 0.002211547 RMS 0.000570970 Leave Link 716 at Thu Oct 23 13:23:38 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002319117 RMS 0.000348296 Search for a local minimum. Step number 29 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .34830D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 DE= -2.03D-04 DEPred=-1.54D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 4.06D-01 DXNew= 2.8749D+00 1.2173D+00 Trust test= 1.32D+00 RLast= 4.06D-01 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 1 0 1 1 0 -1 1 0 1 1 1 1 1 1 1 0 ITU= 0 -1 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00047 0.00214 0.00302 0.00349 0.00502 Eigenvalues --- 0.00526 0.00563 0.00691 0.00774 0.00900 Eigenvalues --- 0.00948 0.01013 0.01139 0.01157 0.01214 Eigenvalues --- 0.01293 0.01335 0.01372 0.01459 0.01475 Eigenvalues --- 0.01501 0.01505 0.01508 0.01528 0.01534 Eigenvalues --- 0.01562 0.01593 0.01619 0.01644 0.01683 Eigenvalues --- 0.01713 0.01728 0.01847 0.01869 0.01932 Eigenvalues --- 0.02074 0.02220 0.02226 0.02251 0.02305 Eigenvalues --- 0.02382 0.02456 0.02669 0.02778 0.02962 Eigenvalues --- 0.03124 0.03252 0.03379 0.03496 0.03596 Eigenvalues --- 0.03798 0.04009 0.04100 0.04239 0.04315 Eigenvalues --- 0.04412 0.04515 0.04528 0.04583 0.04651 Eigenvalues --- 0.04746 0.04858 0.04900 0.04919 0.04997 Eigenvalues --- 0.05032 0.05105 0.05169 0.05207 0.05276 Eigenvalues --- 0.05295 0.05426 0.05519 0.05560 0.05886 Eigenvalues --- 0.05926 0.06086 0.06093 0.06209 0.06273 Eigenvalues --- 0.06391 0.06437 0.06506 0.06547 0.06733 Eigenvalues --- 0.06770 0.06823 0.07036 0.07081 0.07138 Eigenvalues --- 0.07210 0.07329 0.07332 0.07437 0.07803 Eigenvalues --- 0.07850 0.07859 0.08104 0.08217 0.08242 Eigenvalues --- 0.08362 0.08533 0.08911 0.09172 0.09704 Eigenvalues --- 0.10248 0.10318 0.10340 0.10358 0.10515 Eigenvalues --- 0.10551 0.10780 0.10807 0.10813 0.10847 Eigenvalues --- 0.10887 0.11178 0.11357 0.11926 0.12767 Eigenvalues --- 0.13045 0.13247 0.13931 0.14368 0.14850 Eigenvalues --- 0.15505 0.15666 0.15913 0.15915 0.15942 Eigenvalues --- 0.15978 0.15993 0.15995 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16011 0.16019 Eigenvalues --- 0.16026 0.16042 0.16113 0.16271 0.16340 Eigenvalues --- 0.16606 0.16933 0.17197 0.17516 0.17840 Eigenvalues --- 0.18206 0.18720 0.18953 0.19157 0.19340 Eigenvalues --- 0.19817 0.19940 0.20090 0.20618 0.21426 Eigenvalues --- 0.21636 0.21974 0.23169 0.23847 0.24120 Eigenvalues --- 0.24425 0.24518 0.24591 0.24920 0.24982 Eigenvalues --- 0.24993 0.25015 0.25114 0.25317 0.25555 Eigenvalues --- 0.25858 0.25958 0.26131 0.26285 0.26621 Eigenvalues --- 0.26681 0.26858 0.26936 0.27072 0.27296 Eigenvalues --- 0.27488 0.28104 0.28381 0.28645 0.29529 Eigenvalues --- 0.30258 0.30825 0.30943 0.31075 0.31200 Eigenvalues --- 0.31351 0.31436 0.31469 0.31486 0.31558 Eigenvalues --- 0.31578 0.31622 0.31653 0.31703 0.31738 Eigenvalues --- 0.31855 0.31909 0.31931 0.32100 0.32160 Eigenvalues --- 0.32568 0.33962 0.34129 0.34182 0.34228 Eigenvalues --- 0.34238 0.34241 0.34242 0.34246 0.34376 Eigenvalues --- 0.34446 0.34457 0.34461 0.36128 0.37745 Eigenvalues --- 0.37870 0.38961 0.39389 0.39898 0.39975 Eigenvalues --- 0.40741 0.41135 0.41223 0.41909 0.42332 Eigenvalues --- 0.42922 0.43312 0.43371 0.43407 0.43534 Eigenvalues --- 0.43678 0.44022 0.44154 0.44473 0.44743 Eigenvalues --- 0.45388 0.45664 0.45754 0.46384 0.47184 Eigenvalues --- 0.48443 0.52016 0.52471 0.53134 0.54213 Eigenvalues --- 0.55407 0.56189 0.57217 0.57740 0.58021 Eigenvalues --- 0.58075 0.58118 0.58175 0.58206 0.59723 Eigenvalues --- 0.70028 0.75919 0.91602 0.96930 0.98177 Eigenvalues --- 0.98774 1.18731 2.83889 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.44635054D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 7.30D-05 SmlDif= 1.00D-05 RMS Error= 0.1194382606D-02 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 2.14308 -1.72097 0.00097 0.77298 -0.19606 Iteration 1 RMS(Cart)= 0.04895041 RMS(Int)= 0.00108465 Iteration 2 RMS(Cart)= 0.00168479 RMS(Int)= 0.00076485 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00076485 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076485 ITry= 1 IFail=0 DXMaxC= 2.42D-01 DCOld= 1.00D+10 DXMaxT= 1.71D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53459 0.00105 0.00082 -0.00039 0.00044 2.53503 R2 2.57750 -0.00135 -0.00162 0.00140 -0.00022 2.57729 R3 2.83968 0.00044 -0.00009 0.00279 0.00269 2.84238 R4 2.88742 0.00059 0.00170 -0.00035 0.00135 2.88877 R5 2.06269 0.00008 0.00105 -0.00033 0.00071 2.06340 R6 2.74371 -0.00078 -0.00148 -0.00273 -0.00421 2.73949 R7 2.62389 -0.00034 -0.00080 0.00258 0.00178 2.62567 R8 2.89076 0.00010 0.00129 0.00038 0.00167 2.89243 R9 2.07547 -0.00030 -0.00056 -0.00003 -0.00059 2.07487 R10 2.67139 -0.00006 0.00027 0.00000 0.00027 2.67166 R11 2.85101 0.00002 -0.00013 -0.00017 -0.00030 2.85072 R12 2.07564 0.00004 0.00000 0.00008 0.00008 2.07573 R13 2.70489 -0.00049 -0.00079 0.00078 -0.00001 2.70488 R14 2.05157 -0.00087 -0.00162 -0.00027 -0.00189 2.04967 R15 2.71035 0.00048 0.00058 0.00107 0.00165 2.71201 R16 1.83593 -0.00013 -0.00010 0.00013 0.00003 1.83596 R17 1.83283 0.00014 0.00022 -0.00005 0.00017 1.83300 R18 2.51999 0.00107 0.00146 0.00077 0.00223 2.52222 R19 2.30636 0.00079 0.00045 -0.00051 -0.00006 2.30629 R20 2.72730 0.00072 0.00144 -0.00329 -0.00185 2.72545 R21 2.06599 -0.00040 -0.00096 0.00029 -0.00067 2.06532 R22 2.06203 -0.00020 -0.00027 -0.00020 -0.00048 2.06155 R23 2.06062 0.00024 0.00068 0.00079 0.00147 2.06210 R24 2.94412 0.00095 0.00123 0.01088 0.01219 2.95631 R25 2.07358 -0.00043 -0.00084 -0.00216 -0.00300 2.07058 R26 2.68627 -0.00114 -0.00023 -0.00186 -0.00447 2.68180 R27 2.89961 0.00022 0.00105 -0.00054 -0.00059 2.89902 R28 2.92718 -0.00050 0.00136 -0.00393 -0.00248 2.92470 R29 2.07004 -0.00068 -0.00161 0.00011 -0.00186 2.06818 R30 2.69869 0.00039 0.00308 -0.00156 -0.00034 2.69836 R31 2.64722 -0.00080 0.00074 0.00214 0.00160 2.64882 R32 2.92206 0.00047 0.00024 0.00090 0.00141 2.92347 R33 2.07812 -0.00006 0.00011 -0.00041 -0.00030 2.07781 R34 2.67135 0.00017 0.00019 -0.00240 -0.00222 2.66913 R35 2.90321 0.00003 -0.00123 0.00102 -0.00021 2.90300 R36 2.08219 -0.00018 -0.00019 -0.00063 -0.00083 2.08136 R37 2.67185 -0.00034 -0.00082 0.00033 -0.00049 2.67136 R38 2.06289 -0.00011 -0.00021 -0.00002 -0.00024 2.06266 R39 5.87049 -0.00056 -0.01589 -0.06255 -0.07932 5.79117 R40 2.72693 -0.00014 -0.00039 -0.00057 -0.00121 2.72573 R41 5.96413 -0.00032 -0.00636 -0.11855 -0.12293 5.84120 R42 1.85469 -0.00016 -0.00028 -0.00052 -0.00080 1.85389 R43 1.83572 -0.00002 0.00002 -0.00023 -0.00021 1.83551 R44 2.51261 0.00075 0.00106 -0.00026 0.00080 2.51341 R45 2.29761 0.00232 0.00103 0.00140 0.00349 2.30109 R46 2.73118 0.00009 0.00011 -0.00020 -0.00009 2.73110 R47 5.13947 -0.00012 0.01027 -0.03025 -0.01782 5.12165 R48 2.91239 -0.00053 0.00032 0.00089 0.00056 2.91295 R49 2.07727 -0.00025 -0.00056 -0.00102 -0.00158 2.07569 R50 2.69275 0.00038 0.00138 0.00022 0.00167 2.69442 R51 2.88338 -0.00065 -0.00066 -0.00077 -0.00165 2.88174 R52 2.90505 0.00004 -0.00156 -0.00220 -0.00380 2.90125 R53 2.06846 0.00009 -0.00009 0.00076 0.00067 2.06913 R54 2.74182 -0.00111 -0.00244 -0.00139 -0.00379 2.73802 R55 2.63630 0.00013 0.00061 0.00080 0.00141 2.63771 R56 2.93582 -0.00010 0.00085 -0.00307 -0.00229 2.93353 R57 2.07780 -0.00008 -0.00010 0.00016 0.00006 2.07786 R58 2.68165 0.00009 0.00043 -0.00053 -0.00011 2.68155 R59 2.90684 0.00035 0.00188 0.00458 0.00645 2.91329 R60 2.07368 0.00019 0.00022 0.00062 0.00083 2.07452 R61 2.70020 -0.00097 -0.00182 -0.00060 -0.00242 2.69777 R62 2.05784 -0.00008 -0.00031 0.00020 -0.00011 2.05773 R63 2.71994 0.00076 0.00124 0.00065 0.00189 2.72183 R64 1.83932 -0.00009 -0.00002 -0.00007 -0.00009 1.83923 R65 1.83425 0.00006 -0.00009 0.00018 0.00009 1.83434 R66 2.55601 -0.00003 0.00007 0.00024 -0.00008 2.55593 R67 2.28080 -0.00063 -0.00027 -0.00075 -0.00102 2.27979 R68 2.74041 -0.00011 0.00006 0.00007 -0.00036 2.74005 R69 5.40821 -0.00006 0.00692 0.00425 0.01107 5.41928 R70 2.05924 0.00009 0.00022 0.00014 0.00036 2.05959 R71 2.06598 -0.00021 -0.00042 -0.00059 -0.00152 2.06445 R72 2.06005 0.00002 0.00002 -0.00003 -0.00001 2.06004 R73 6.96893 0.00001 -0.01383 0.06435 0.05118 7.02011 R74 2.88867 0.00042 0.00098 -0.00064 0.00035 2.88901 R75 2.08056 0.00006 0.00024 0.00005 0.00029 2.08085 R76 2.69474 -0.00083 -0.00195 -0.00049 -0.00244 2.69230 R77 2.89100 0.00022 -0.00014 0.00058 0.00044 2.89144 R78 2.90994 -0.00002 0.00031 0.00036 0.00067 2.91061 R79 2.06863 -0.00004 -0.00015 0.00025 0.00010 2.06874 R80 2.67781 -0.00061 -0.00085 0.00035 -0.00050 2.67730 R81 2.66999 0.00062 0.00094 -0.00040 0.00054 2.67054 R82 2.91200 -0.00008 0.00017 -0.00021 -0.00004 2.91197 R83 2.06952 0.00025 0.00021 0.00031 0.00052 2.07004 R84 2.66439 -0.00026 -0.00023 0.00022 -0.00001 2.66438 R85 2.91151 -0.00008 -0.00028 -0.00031 -0.00059 2.91092 R86 2.06885 0.00013 0.00022 -0.00005 0.00017 2.06902 R87 2.69195 0.00012 0.00006 -0.00001 0.00005 2.69199 R88 2.07218 -0.00022 -0.00069 -0.00004 -0.00073 2.07144 R89 1.83426 0.00016 0.00013 0.00009 0.00022 1.83448 R90 1.83863 -0.00001 0.00002 0.00000 0.00002 1.83865 R91 1.84499 0.00045 0.00071 0.00004 0.00075 1.84574 R92 2.52076 -0.00068 -0.00092 -0.00067 -0.00159 2.51917 R93 2.29536 0.00031 0.00031 0.00049 0.00081 2.29616 R94 2.72598 0.00038 0.00054 -0.00008 0.00046 2.72644 R95 2.06506 -0.00004 -0.00010 -0.00001 -0.00011 2.06495 R96 2.05841 -0.00003 -0.00006 -0.00002 -0.00008 2.05833 R97 2.06460 -0.00003 -0.00008 0.00005 -0.00003 2.06457 R98 2.06383 0.00002 0.00007 -0.00010 -0.00002 2.06381 R99 2.05771 0.00001 0.00002 0.00006 0.00007 2.05778 R100 2.06433 -0.00002 -0.00005 0.00008 0.00003 2.06436 A1 2.17762 -0.00067 -0.00157 -0.00367 -0.00524 2.17238 A2 2.18364 0.00065 0.00010 0.00613 0.00622 2.18986 A3 1.91904 0.00001 0.00157 -0.00198 -0.00043 1.91861 A4 1.90935 -0.00012 0.00065 -0.00110 -0.00045 1.90890 A5 1.93939 0.00012 0.00006 -0.00155 -0.00149 1.93790 A6 1.88165 0.00131 0.00244 -0.00147 0.00097 1.88261 A7 1.88988 0.00025 0.00276 0.00220 0.00495 1.89483 A8 1.97927 -0.00024 -0.00258 0.00193 -0.00065 1.97863 A9 1.86459 -0.00135 -0.00344 -0.00006 -0.00350 1.86109 A10 1.90812 -0.00029 -0.00122 -0.00100 -0.00223 1.90589 A11 1.87331 0.00024 0.00122 0.00164 0.00286 1.87617 A12 1.94184 -0.00006 -0.00020 0.00037 0.00018 1.94201 A13 1.89701 0.00010 -0.00027 -0.00062 -0.00089 1.89612 A14 1.88189 0.00003 0.00075 -0.00011 0.00064 1.88253 A15 1.96096 -0.00003 -0.00034 -0.00034 -0.00068 1.96028 A16 1.92017 -0.00042 0.00002 0.00192 0.00194 1.92211 A17 1.87964 0.00032 0.00134 -0.00004 0.00132 1.88096 A18 1.84696 -0.00013 -0.00063 -0.00033 -0.00097 1.84599 A19 1.91783 -0.00011 -0.00222 -0.00033 -0.00255 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0.00000 0.00197 0.00255 0.00453 3.09029 D285 -1.08908 -0.00006 0.00160 0.00342 0.00503 -1.08406 D286 1.03406 0.00009 0.00188 -0.00459 -0.00271 1.03135 D287 -1.13033 0.00014 0.00049 -0.00027 0.00021 -1.13011 D288 3.10285 0.00022 0.00199 -0.00243 -0.00043 3.10242 D289 3.10537 -0.00019 -0.00656 0.00148 -0.00508 3.10029 D290 0.01113 0.00013 0.00186 -0.00094 0.00091 0.01204 D291 1.08519 -0.00004 -0.00240 -0.00328 -0.00568 1.07951 D292 -3.11445 -0.00002 -0.00212 -0.00301 -0.00513 -3.11958 D293 -1.02443 -0.00005 -0.00236 -0.00316 -0.00552 -1.02994 Item Value Threshold Converged? Maximum Force 0.002319 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.241778 0.001800 NO RMS Displacement 0.048649 0.001200 NO Predicted change in Energy=-3.705125D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 13:23:38 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 -3.539456 -0.501961 1.780685 2 6 0 -4.393565 -0.924898 -0.428580 3 6 0 -5.732414 -1.237666 0.239627 4 6 0 -5.480608 -2.029521 1.525051 5 6 0 -4.400653 -1.364143 2.341534 6 1 0 -6.308008 -1.866150 -0.452651 7 1 0 -6.418692 -2.048765 2.096164 8 1 0 -4.318532 -1.594424 3.398260 9 1 0 -3.890237 -1.859077 -0.685929 10 8 0 -3.533783 -0.166599 0.458731 11 8 0 -4.645153 -0.113449 -1.528041 12 8 0 -6.420876 -0.052988 0.587957 13 1 0 -6.507286 0.466837 -0.228267 14 8 0 -5.109651 -3.346394 1.104292 15 1 0 -4.986750 -3.899334 1.891703 16 6 0 -2.384864 0.159154 2.482275 17 8 0 -2.507932 0.602312 3.735226 18 8 0 -1.313067 0.293787 1.914302 19 6 0 -3.764478 0.824081 4.407520 20 1 0 -3.999227 -0.033106 5.043603 21 1 0 -3.607998 1.704749 5.032065 22 1 0 -4.576330 0.998906 3.699648 23 6 0 -2.722652 1.033706 -2.696699 24 6 0 -1.228086 -0.622441 -1.746757 25 6 0 -1.906297 -1.840785 -2.418317 26 6 0 -3.186843 -1.396383 -3.163990 27 6 0 -3.824868 -0.076449 -2.705056 28 1 0 -2.725284 1.489710 -3.693001 29 1 0 -2.178664 -2.538591 -1.613425 30 1 0 -2.839803 -1.187581 -4.188229 31 1 0 -4.551506 0.204380 -3.469600 32 1 0 -1.681940 -0.487644 -0.760032 33 8 0 -1.394214 0.567293 -2.518675 34 8 0 0.141418 -0.759275 -1.481257 35 8 0 -1.128450 -2.510451 -3.388627 36 1 0 -0.380560 -2.950111 -2.930600 37 8 0 -4.188709 -2.393674 -3.163458 38 1 0 -3.826779 -3.164751 -3.630247 39 6 0 -3.023921 2.166951 -1.707536 40 8 0 -4.169329 2.765074 -2.022641 41 8 0 -2.295655 2.505673 -0.792300 42 6 0 1.996363 0.449768 -2.478285 43 6 0 2.801864 -0.559037 -0.402426 44 6 0 3.130398 -1.729223 -1.340402 45 6 0 2.011981 -2.006390 -2.380660 46 6 0 1.084751 -0.789711 -2.571988 47 1 0 2.878642 0.265157 -3.105982 48 1 0 3.258033 -2.612168 -0.697645 49 1 0 2.527431 -2.180962 -3.334061 50 1 0 0.571139 -0.828044 -3.531388 51 1 0 1.986839 -0.840867 0.272255 52 8 0 2.395160 0.631298 -1.121455 53 8 0 3.952064 -0.240158 0.321221 54 8 0 4.310278 -1.448206 -2.076954 55 1 0 4.973842 -1.133639 -1.438204 56 8 0 1.207105 -3.132544 -2.031387 57 1 0 1.742588 -3.935591 -2.134415 58 6 0 1.361707 1.711910 -3.052463 59 8 0 1.280432 2.731128 -2.167049 60 8 0 1.032813 1.780652 -4.211141 61 6 0 0.797958 3.990934 -2.698577 62 1 0 1.175805 4.142136 -3.709632 63 1 0 -0.294432 3.981043 -2.706349 64 1 0 1.169671 4.759171 -2.020330 65 6 0 4.958112 -0.482475 2.490330 66 6 0 6.270543 1.484174 2.261279 67 6 0 5.166710 2.232503 1.490650 68 6 0 3.784255 1.653545 1.848613 69 6 0 3.791759 0.119729 1.706620 70 1 0 4.794582 -0.275714 3.559448 71 1 0 5.343812 2.072353 0.421572 72 1 0 3.551464 1.907056 2.887988 73 1 0 2.849494 -0.297824 2.079923 74 1 0 7.257173 1.764035 1.878305 75 8 0 6.200390 0.080921 2.079096 76 8 0 6.121461 1.862056 3.614822 77 1 0 6.913742 1.587829 4.104186 78 8 0 5.257349 3.622256 1.710358 79 1 0 5.366618 3.743555 2.669533 80 8 0 2.740956 2.227174 1.066440 81 1 0 2.949936 2.042617 0.130355 82 6 0 5.008728 -2.003620 2.333113 83 8 0 6.218405 -2.492937 2.605832 84 8 0 4.035288 -2.673250 2.049525 85 6 0 6.346362 -3.928279 2.535096 86 1 0 6.135567 -4.277324 1.521302 87 1 0 7.379876 -4.138867 2.806951 88 1 0 5.654949 -4.406283 3.232996 89 6 0 -4.595393 3.847274 -1.164728 90 1 0 -3.835316 4.631062 -1.138562 91 1 0 -5.517979 4.219274 -1.607695 92 1 0 -4.773875 3.470954 -0.154829 93 19 0 0.093566 1.788966 0.267641 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0764530 0.0338128 0.0325745 Leave Link 202 at Thu Oct 23 13:23:38 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9236.0268476678 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 13:23:38 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 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= 818 821 821 827 830 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 13:23:41 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 13:23:42 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_input0817-190058/Gau-87268.chk" B after Tr= 0.001313 0.000694 -0.009857 Rot= 1.000000 0.000387 0.000549 -0.000003 Ang= 0.08 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-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= -3495.87233123222 Leave Link 401 at Thu Oct 23 13:24:01 2014, MaxMem= 1048576000 cpu: 154.1 (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= 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= -3496.08205119401 DIIS: error= 1.66D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.08205119401 IErMin= 1 ErrMin= 1.66D-03 ErrMax= 1.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-03 BMatP= 9.65D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.66D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.902 Goal= None Shift= 0.000 GapD= 0.902 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.99D-04 MaxDP=1.24D-02 OVMax= 1.89D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.99D-04 CP: 1.00D+00 E= -3496.10003226204 Delta-E= -0.017981068031 Rises=F Damp=F DIIS: error= 3.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10003226204 IErMin= 2 ErrMin= 3.14D-04 ErrMax= 3.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-04 BMatP= 9.65D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.14D-03 Coeff-Com: -0.487D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.486D-01 0.105D+01 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=4.34D-05 MaxDP=3.77D-03 DE=-1.80D-02 OVMax= 4.53D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.19D-05 CP: 1.00D+00 1.06D+00 E= -3496.09990487208 Delta-E= 0.000127389960 Rises=F Damp=F DIIS: error= 6.53D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.10003226204 IErMin= 2 ErrMin= 3.14D-04 ErrMax= 6.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-04 BMatP= 2.53D-04 IDIUse=3 WtCom= 2.81D-01 WtEn= 7.19D-01 Coeff-Com: -0.498D-01 0.664D+00 0.386D+00 Coeff-En: 0.000D+00 0.604D+00 0.396D+00 Coeff: -0.140D-01 0.621D+00 0.393D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.79D-05 MaxDP=3.68D-03 DE= 1.27D-04 OVMax= 3.96D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.13D-05 CP: 1.00D+00 1.07D+00 4.00D-01 E= -3496.10031164840 Delta-E= -0.000406776315 Rises=F Damp=F DIIS: error= 1.81D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10031164840 IErMin= 4 ErrMin= 1.81D-04 ErrMax= 1.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-05 BMatP= 2.53D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03 Coeff-Com: -0.197D-01 0.218D+00 0.234D+00 0.567D+00 Coeff-En: 0.000D+00 0.000D+00 0.242D-01 0.976D+00 Coeff: -0.196D-01 0.218D+00 0.234D+00 0.568D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=7.07D-06 MaxDP=1.16D-03 DE=-4.07D-04 OVMax= 1.44D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.06D-06 CP: 1.00D+00 1.08D+00 4.68D-01 6.55D-01 E= -3496.10033495691 Delta-E= -0.000023308508 Rises=F Damp=F DIIS: error= 6.23D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10033495691 IErMin= 5 ErrMin= 6.23D-05 ErrMax= 6.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-06 BMatP= 3.72D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.646D-02 0.589D-01 0.107D+00 0.387D+00 0.454D+00 Coeff: -0.646D-02 0.589D-01 0.107D+00 0.387D+00 0.454D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.73D-06 MaxDP=3.42D-04 DE=-2.33D-05 OVMax= 4.22D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.40D-06 CP: 1.00D+00 1.08D+00 4.78D-01 7.50D-01 5.95D-01 E= -3496.10034025850 Delta-E= -0.000005301590 Rises=F Damp=F DIIS: error= 5.98D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10034025850 IErMin= 6 ErrMin= 5.98D-06 ErrMax= 5.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-07 BMatP= 7.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.758D-03 0.181D-02 0.221D-01 0.107D+00 0.189D+00 0.681D+00 Coeff: -0.758D-03 0.181D-02 0.221D-01 0.107D+00 0.189D+00 0.681D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=6.54D-07 MaxDP=4.83D-05 DE=-5.30D-06 OVMax= 1.18D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.71D-07 CP: 1.00D+00 1.08D+00 4.82D-01 7.62D-01 6.25D-01 CP: 7.37D-01 E= -3496.10034036025 Delta-E= -0.000000101756 Rises=F Damp=F DIIS: error= 4.64D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10034036025 IErMin= 7 ErrMin= 4.64D-06 ErrMax= 4.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-08 BMatP= 1.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-03-0.589D-02 0.142D-02 0.223D-01 0.644D-01 0.410D+00 Coeff-Com: 0.508D+00 Coeff: 0.260D-03-0.589D-02 0.142D-02 0.223D-01 0.644D-01 0.410D+00 Coeff: 0.508D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.94D-07 MaxDP=3.64D-05 DE=-1.02D-07 OVMax= 1.01D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.65D-07 CP: 1.00D+00 1.08D+00 4.82D-01 7.63D-01 6.33D-01 CP: 8.04D-01 5.33D-01 E= -3496.10034039712 Delta-E= -0.000000036865 Rises=F Damp=F DIIS: error= 1.88D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.10034039712 IErMin= 8 ErrMin= 1.88D-06 ErrMax= 1.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-09 BMatP= 4.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-03-0.404D-02-0.171D-02 0.155D-02 0.185D-01 0.175D+00 Coeff-Com: 0.314D+00 0.496D+00 Coeff: 0.255D-03-0.404D-02-0.171D-02 0.155D-02 0.185D-01 0.175D+00 Coeff: 0.314D+00 0.496D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=9.90D-08 MaxDP=1.14D-05 DE=-3.69D-08 OVMax= 3.45D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.32D-08 CP: 1.00D+00 1.08D+00 4.82D-01 7.64D-01 6.35D-01 CP: 8.13D-01 6.19D-01 6.29D-01 E= -3496.10034040157 Delta-E= -0.000000004453 Rises=F Damp=F DIIS: error= 5.26D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.10034040157 IErMin= 9 ErrMin= 5.26D-07 ErrMax= 5.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-10 BMatP= 6.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-03-0.141D-02-0.114D-02-0.229D-02 0.118D-02 0.405D-01 Coeff-Com: 0.108D+00 0.288D+00 0.567D+00 Coeff: 0.104D-03-0.141D-02-0.114D-02-0.229D-02 0.118D-02 0.405D-01 Coeff: 0.108D+00 0.288D+00 0.567D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=3.49D-08 MaxDP=2.98D-06 DE=-4.45D-09 OVMax= 8.21D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.55D-08 CP: 1.00D+00 1.08D+00 4.82D-01 7.64D-01 6.35D-01 CP: 8.15D-01 6.20D-01 7.04D-01 6.87D-01 E= -3496.10034040261 Delta-E= -0.000000001039 Rises=F Damp=F DIIS: error= 2.05D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.10034040261 IErMin=10 ErrMin= 2.05D-07 ErrMax= 2.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-11 BMatP= 6.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-04-0.200D-03-0.351D-03-0.134D-02-0.172D-02-0.143D-02 Coeff-Com: 0.164D-01 0.885D-01 0.319D+00 0.581D+00 Coeff: 0.213D-04-0.200D-03-0.351D-03-0.134D-02-0.172D-02-0.143D-02 Coeff: 0.164D-01 0.885D-01 0.319D+00 0.581D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=1.50D-06 DE=-1.04D-09 OVMax= 2.53D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.95D-09 CP: 1.00D+00 1.08D+00 4.82D-01 7.64D-01 6.35D-01 CP: 8.15D-01 6.25D-01 7.17D-01 7.59D-01 7.07D-01 E= -3496.10034040237 Delta-E= 0.000000000238 Rises=F Damp=F DIIS: error= 7.76D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.10034040261 IErMin=11 ErrMin= 7.76D-08 ErrMax= 7.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 8.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-07 0.585D-04-0.741D-04-0.545D-03-0.123D-02-0.612D-02 Coeff-Com: -0.365D-02 0.173D-01 0.124D+00 0.354D+00 0.516D+00 Coeff: 0.237D-07 0.585D-04-0.741D-04-0.545D-03-0.123D-02-0.612D-02 Coeff: -0.365D-02 0.173D-01 0.124D+00 0.354D+00 0.516D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=4.46D-09 MaxDP=6.37D-07 DE= 2.38D-10 OVMax= 1.01D-06 SCF Done: E(RB3LYP) = -3496.10034040 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0075 KE= 3.470058504503D+03 PE=-2.664462488295D+04 EE= 1.044243919038D+04 Leave Link 502 at Thu Oct 23 13:29:19 2014, MaxMem= 1048576000 cpu: 2530.2 (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 13:29:19 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 13:29:19 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 13:30:48 2014, MaxMem= 1048576000 cpu: 705.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.89256400D-01 7.20815655D-02 1.65683935D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000973123 0.000712185 -0.001227769 2 6 -0.000485439 0.000210827 -0.000317485 3 6 -0.000170760 -0.000171804 0.000133534 4 6 0.000000637 -0.000835506 -0.000138538 5 6 -0.000560048 -0.000044552 0.000456523 6 1 0.000079389 0.000024089 0.000120764 7 1 -0.000004547 0.000200144 0.000116318 8 1 0.000077844 -0.000354525 -0.000455561 9 1 0.000193727 0.000098619 -0.000213217 10 8 0.000347146 -0.000356169 0.001110369 11 8 0.000336424 -0.000588669 0.000459376 12 8 0.000153086 0.000138975 0.000091473 13 1 0.000048218 -0.000152183 -0.000005282 14 8 -0.000355659 0.000527843 -0.000005476 15 1 0.000126751 -0.000037985 0.000052048 16 6 -0.001983720 0.000510825 -0.000892178 17 8 0.001143568 -0.000617776 0.000029763 18 8 0.000703367 0.000100081 0.000165735 19 6 -0.001242907 0.000197264 0.000656678 20 1 0.000156949 0.000267113 0.000097091 21 1 0.000234383 -0.000095919 -0.000071020 22 1 0.000207633 0.000013655 -0.000087552 23 6 0.001176190 -0.000027773 0.000017589 24 6 -0.001753493 -0.001611106 0.000214178 25 6 -0.000601908 0.000757151 0.000714061 26 6 0.000339676 0.000093854 0.000141927 27 6 -0.000125668 -0.000254131 -0.000345896 28 1 -0.000500024 -0.000257887 -0.000295160 29 1 0.000165010 0.000136637 0.000147031 30 1 -0.000035668 0.000110976 0.000019467 31 1 0.000052611 0.000187868 0.000116000 32 1 0.001052149 0.000401956 0.000165627 33 8 0.001108615 0.000234103 -0.000221764 34 8 0.000134402 0.002281477 -0.000682290 35 8 0.000770965 -0.000271651 -0.000884048 36 1 -0.000252048 -0.000367327 0.000180330 37 8 -0.000335863 0.000473919 -0.000392020 38 1 0.000241887 -0.000105434 0.000298775 39 6 -0.000722886 -0.000550436 0.000881629 40 8 -0.000068827 0.000407044 0.000257898 41 8 0.000290259 0.000376236 -0.001258552 42 6 -0.001234046 -0.000752377 -0.000469933 43 6 -0.001062284 0.000711540 -0.000785622 44 6 0.000057080 0.000504177 0.000325813 45 6 0.000078664 -0.000573248 -0.000140100 46 6 0.000107265 -0.000453240 0.000280322 47 1 -0.000060794 0.000130228 0.000028170 48 1 0.000058270 -0.000222895 -0.000107840 49 1 -0.000051100 0.000008283 -0.000092420 50 1 0.000138545 -0.000001585 -0.000091855 51 1 -0.000038142 -0.000272238 0.000039998 52 8 0.000950066 -0.000386389 0.000903865 53 8 0.000173329 -0.001119002 -0.000029227 54 8 0.000086442 -0.000199160 -0.000047819 55 1 -0.000016401 0.000119105 0.000017832 56 8 0.000251576 0.000368796 0.000109179 57 1 0.000027854 -0.000081528 0.000014472 58 6 0.000949530 0.000867482 -0.000421157 59 8 0.000027815 -0.000115404 0.000441226 60 8 -0.000645096 -0.000267787 0.000246422 61 6 -0.000017629 -0.000867289 0.000354494 62 1 0.000051253 0.000118911 -0.000068482 63 1 -0.000402821 0.000337738 -0.000575251 64 1 0.000044487 -0.000128496 0.000099715 65 6 0.001063041 0.000069629 -0.000564086 66 6 0.000274105 -0.000204466 -0.000764431 67 6 0.000074373 0.000191102 0.000199113 68 6 -0.000119853 -0.000260688 0.000172556 69 6 -0.000597114 0.000975866 0.000290914 70 1 -0.000263626 0.000001802 0.000058744 71 1 -0.000096305 0.000063103 -0.000029021 72 1 0.000005775 -0.000160280 0.000121464 73 1 0.000246337 -0.000170328 -0.000091155 74 1 -0.000061507 -0.000077287 0.000027614 75 8 -0.000643078 0.000424074 0.000518458 76 8 -0.000203166 -0.000064637 0.000490147 77 1 0.000072975 0.000021530 -0.000014200 78 8 0.000102215 -0.000146714 -0.000130424 79 1 -0.000072456 -0.000065308 0.000021653 80 8 -0.000042137 0.000208536 0.000250693 81 1 -0.000162788 0.000196758 -0.000313782 82 6 0.000341985 -0.000140920 0.000190116 83 8 -0.000171712 0.000193931 -0.000150418 84 8 -0.000157729 0.000449476 -0.000190101 85 6 -0.000050166 -0.000338821 -0.000007004 86 1 -0.000017753 0.000032759 0.000020210 87 1 -0.000005190 0.000037709 -0.000007681 88 1 0.000018216 0.000016416 0.000001204 89 6 -0.000009754 -0.000000367 -0.000027065 90 1 -0.000042309 0.000045339 0.000017241 91 1 -0.000001204 0.000046468 0.000004812 92 1 0.000022310 0.000028557 0.000022377 93 19 0.000108111 -0.000860866 0.000699876 ------------------------------------------------------------------- Cartesian Forces: Max 0.002281477 RMS 0.000470256 Leave Link 716 at Thu Oct 23 13:30:48 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001232515 RMS 0.000263996 Search for a local minimum. Step number 30 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .26400D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 DE= -4.72D-04 DEPred=-3.71D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.41D-01 DXNew= 2.8749D+00 1.6233D+00 Trust test= 1.27D+00 RLast= 5.41D-01 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 1 1 0 1 1 0 -1 1 0 1 1 1 1 1 1 1 ITU= 0 0 -1 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00072 0.00222 0.00265 0.00351 0.00488 Eigenvalues --- 0.00515 0.00558 0.00685 0.00720 0.00889 Eigenvalues --- 0.00926 0.01003 0.01124 0.01153 0.01210 Eigenvalues --- 0.01303 0.01337 0.01372 0.01434 0.01490 Eigenvalues --- 0.01496 0.01502 0.01506 0.01509 0.01530 Eigenvalues --- 0.01563 0.01588 0.01608 0.01658 0.01680 Eigenvalues --- 0.01714 0.01752 0.01844 0.01862 0.01924 Eigenvalues --- 0.02027 0.02212 0.02224 0.02248 0.02314 Eigenvalues --- 0.02354 0.02451 0.02672 0.02773 0.02923 Eigenvalues --- 0.03116 0.03244 0.03309 0.03497 0.03648 Eigenvalues --- 0.03807 0.04032 0.04077 0.04222 0.04319 Eigenvalues --- 0.04396 0.04509 0.04522 0.04572 0.04648 Eigenvalues --- 0.04739 0.04873 0.04909 0.04923 0.05012 Eigenvalues --- 0.05025 0.05100 0.05158 0.05205 0.05281 Eigenvalues --- 0.05302 0.05414 0.05550 0.05568 0.05908 Eigenvalues --- 0.05941 0.06056 0.06086 0.06209 0.06250 Eigenvalues --- 0.06295 0.06447 0.06522 0.06572 0.06647 Eigenvalues --- 0.06738 0.06811 0.07014 0.07079 0.07120 Eigenvalues --- 0.07199 0.07303 0.07334 0.07434 0.07721 Eigenvalues --- 0.07849 0.07867 0.08153 0.08219 0.08254 Eigenvalues --- 0.08388 0.08552 0.08911 0.09174 0.09654 Eigenvalues --- 0.10224 0.10305 0.10326 0.10361 0.10406 Eigenvalues --- 0.10559 0.10777 0.10787 0.10809 0.10838 Eigenvalues --- 0.10932 0.11273 0.11424 0.11937 0.12717 Eigenvalues --- 0.13006 0.13175 0.13882 0.14212 0.14897 Eigenvalues --- 0.15391 0.15537 0.15883 0.15910 0.15937 Eigenvalues --- 0.15974 0.15986 0.15994 0.15996 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16009 0.16018 Eigenvalues --- 0.16026 0.16030 0.16141 0.16171 0.16290 Eigenvalues --- 0.16515 0.16923 0.17209 0.17456 0.17805 Eigenvalues --- 0.18265 0.18706 0.18952 0.19094 0.19304 Eigenvalues --- 0.19835 0.19946 0.20061 0.20620 0.21383 Eigenvalues --- 0.21685 0.21909 0.23133 0.23681 0.23928 Eigenvalues --- 0.24402 0.24513 0.24573 0.24857 0.24954 Eigenvalues --- 0.24994 0.25021 0.25120 0.25373 0.25548 Eigenvalues --- 0.25925 0.26055 0.26087 0.26282 0.26615 Eigenvalues --- 0.26705 0.26837 0.27002 0.27044 0.27322 Eigenvalues --- 0.27525 0.28041 0.28353 0.28677 0.29571 Eigenvalues --- 0.30249 0.30831 0.30940 0.31059 0.31185 Eigenvalues --- 0.31344 0.31408 0.31467 0.31483 0.31558 Eigenvalues --- 0.31569 0.31621 0.31651 0.31706 0.31746 Eigenvalues --- 0.31857 0.31901 0.31931 0.32100 0.32159 Eigenvalues --- 0.32702 0.33965 0.34135 0.34157 0.34228 Eigenvalues --- 0.34238 0.34241 0.34242 0.34246 0.34376 Eigenvalues --- 0.34441 0.34456 0.34460 0.35867 0.37737 Eigenvalues --- 0.38017 0.38978 0.39298 0.39853 0.40011 Eigenvalues --- 0.40616 0.40954 0.41100 0.41913 0.42238 Eigenvalues --- 0.42866 0.43286 0.43370 0.43399 0.43546 Eigenvalues --- 0.43674 0.44017 0.44148 0.44684 0.44779 Eigenvalues --- 0.45354 0.45613 0.45759 0.46406 0.47140 Eigenvalues --- 0.48464 0.51798 0.52436 0.53004 0.54207 Eigenvalues --- 0.55434 0.56218 0.57207 0.57738 0.58020 Eigenvalues --- 0.58075 0.58121 0.58177 0.58206 0.58920 Eigenvalues --- 0.70723 0.75426 0.91673 0.96937 0.98086 Eigenvalues --- 0.98780 1.18367 2.81311 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-9.32300587D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.05D-04 SmlDif= 1.00D-05 RMS Error= 0.8868305775D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.81712 0.41665 -0.73993 -0.20757 0.71374 Iteration 1 RMS(Cart)= 0.04939185 RMS(Int)= 0.00184724 Iteration 2 RMS(Cart)= 0.00129038 RMS(Int)= 0.00176718 Iteration 3 RMS(Cart)= 0.00000651 RMS(Int)= 0.00176718 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00176718 ITry= 1 IFail=0 DXMaxC= 2.26D-01 DCOld= 1.00D+10 DXMaxT= 1.71D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53503 0.00072 0.00138 0.00045 0.00183 2.53686 R2 2.57729 -0.00121 -0.00239 -0.00027 -0.00266 2.57463 R3 2.84238 -0.00047 -0.00162 -0.00071 -0.00233 2.84004 R4 2.88877 0.00026 0.00165 -0.00046 0.00119 2.88997 R5 2.06340 0.00005 0.00087 -0.00057 0.00030 2.06370 R6 2.73949 0.00017 0.00047 -0.00092 -0.00045 2.73904 R7 2.62567 -0.00055 -0.00189 0.00051 -0.00138 2.62429 R8 2.89243 -0.00021 0.00049 -0.00087 -0.00039 2.89204 R9 2.07487 -0.00013 -0.00055 0.00000 -0.00055 2.07432 R10 2.67166 -0.00009 0.00001 -0.00054 -0.00054 2.67112 R11 2.85072 -0.00008 -0.00033 -0.00009 -0.00042 2.85030 R12 2.07573 0.00006 0.00019 0.00010 0.00029 2.07602 R13 2.70488 -0.00053 -0.00158 0.00003 -0.00155 2.70333 R14 2.04967 -0.00036 -0.00139 -0.00006 -0.00145 2.04822 R15 2.71201 0.00010 0.00004 -0.00022 -0.00018 2.71183 R16 1.83596 -0.00008 -0.00026 0.00014 -0.00011 1.83585 R17 1.83300 0.00008 0.00019 0.00011 0.00029 1.83329 R18 2.52222 0.00047 0.00054 0.00020 0.00073 2.52295 R19 2.30629 0.00055 0.00117 0.00001 0.00118 2.30747 R20 2.72545 0.00090 0.00360 -0.00106 0.00254 2.72799 R21 2.06532 -0.00019 -0.00112 0.00039 -0.00073 2.06460 R22 2.06155 -0.00008 -0.00022 -0.00005 -0.00026 2.06129 R23 2.06210 -0.00010 0.00016 -0.00017 -0.00001 2.06209 R24 2.95631 -0.00013 -0.00662 0.00179 -0.00404 2.95227 R25 2.07058 0.00016 0.00119 0.00016 0.00135 2.07193 R26 2.68180 0.00026 -0.00050 -0.00007 -0.00768 2.67412 R27 2.89902 0.00048 0.00060 0.00026 -0.00047 2.89855 R28 2.92470 -0.00037 0.00398 -0.00128 0.00216 2.92686 R29 2.06818 -0.00014 -0.00153 0.00068 -0.00137 2.06680 R30 2.69836 0.00025 0.00339 -0.00004 -0.00233 2.69603 R31 2.64882 -0.00018 -0.00177 -0.00040 -0.00480 2.64402 R32 2.92347 -0.00010 -0.00039 -0.00105 -0.00018 2.92330 R33 2.07781 -0.00002 0.00008 -0.00045 -0.00037 2.07744 R34 2.66913 0.00107 0.00171 0.00050 0.00222 2.67135 R35 2.90300 -0.00049 -0.00170 -0.00141 -0.00197 2.90103 R36 2.08136 -0.00001 0.00019 -0.00017 0.00002 2.08138 R37 2.67136 -0.00019 -0.00123 0.00002 -0.00122 2.67014 R38 2.06266 -0.00007 -0.00005 -0.00018 -0.00023 2.06243 R39 5.79117 -0.00044 0.00829 -0.04106 -0.03617 5.75499 R40 2.72573 -0.00026 0.00013 -0.00125 -0.00201 2.72372 R41 5.84120 -0.00029 0.06588 -0.05654 0.01248 5.85368 R42 1.85389 0.00006 -0.00016 0.00013 -0.00002 1.85386 R43 1.83551 0.00003 0.00006 0.00008 0.00014 1.83565 R44 2.51341 0.00026 0.00129 -0.00074 0.00055 2.51396 R45 2.30109 -0.00061 0.00059 -0.00016 0.00470 2.30579 R46 2.73110 0.00010 0.00042 0.00031 0.00073 2.73183 R47 5.12165 -0.00008 0.04292 -0.02753 0.02163 5.14329 R48 2.91295 -0.00067 -0.00243 -0.00055 -0.00400 2.90896 R49 2.07569 -0.00009 0.00049 -0.00042 0.00007 2.07576 R50 2.69442 0.00021 0.00070 0.00064 0.00142 2.69584 R51 2.88174 -0.00021 -0.00041 -0.00008 -0.00123 2.88051 R52 2.90125 -0.00001 0.00005 -0.00166 -0.00171 2.89954 R53 2.06913 0.00012 -0.00018 0.00040 0.00022 2.06936 R54 2.73802 -0.00119 -0.00241 -0.00187 -0.00431 2.73371 R55 2.63771 -0.00017 0.00003 0.00043 0.00046 2.63817 R56 2.93353 0.00007 0.00195 -0.00157 0.00031 2.93384 R57 2.07786 0.00012 0.00004 0.00036 0.00039 2.07825 R58 2.68155 0.00006 0.00051 -0.00017 0.00034 2.68189 R59 2.91329 0.00026 -0.00015 0.00245 0.00235 2.91563 R60 2.07452 0.00005 0.00014 0.00015 0.00028 2.07480 R61 2.69777 -0.00035 -0.00176 -0.00009 -0.00185 2.69592 R62 2.05773 0.00002 -0.00029 0.00020 -0.00009 2.05764 R63 2.72183 0.00044 0.00131 0.00015 0.00146 2.72328 R64 1.83923 0.00004 -0.00004 0.00018 0.00014 1.83937 R65 1.83434 0.00008 -0.00020 0.00027 0.00007 1.83441 R66 2.55593 -0.00022 -0.00084 -0.00099 -0.00208 2.55386 R67 2.27979 -0.00007 0.00051 0.00007 0.00058 2.28037 R68 2.74005 -0.00046 0.00000 -0.00044 -0.00101 2.73903 R69 5.41928 -0.00042 0.02533 -0.00755 0.01828 5.43756 R70 2.05959 0.00010 0.00032 0.00021 0.00054 2.06013 R71 2.06445 0.00013 -0.00018 0.00011 -0.00114 2.06331 R72 2.06004 -0.00002 -0.00004 -0.00008 -0.00011 2.05993 R73 7.02011 0.00022 -0.07066 0.02262 -0.04701 6.97310 R74 2.88901 -0.00022 0.00132 -0.00058 0.00074 2.88976 R75 2.08085 0.00010 0.00032 0.00016 0.00049 2.08133 R76 2.69230 -0.00057 -0.00212 -0.00084 -0.00295 2.68935 R77 2.89144 -0.00025 -0.00017 -0.00053 -0.00071 2.89074 R78 2.91061 -0.00001 0.00019 -0.00072 -0.00053 2.91009 R79 2.06874 -0.00008 -0.00022 -0.00008 -0.00029 2.06844 R80 2.67730 -0.00041 -0.00142 -0.00048 -0.00190 2.67540 R81 2.67054 0.00045 0.00169 0.00023 0.00192 2.67246 R82 2.91197 0.00007 0.00055 -0.00048 0.00008 2.91204 R83 2.07004 0.00001 0.00027 -0.00007 0.00021 2.07025 R84 2.66438 -0.00022 -0.00045 -0.00001 -0.00046 2.66392 R85 2.91092 0.00012 -0.00004 -0.00061 -0.00064 2.91028 R86 2.06902 0.00008 0.00045 -0.00010 0.00035 2.06938 R87 2.69199 0.00035 -0.00030 0.00019 -0.00012 2.69188 R88 2.07144 -0.00018 -0.00054 -0.00036 -0.00091 2.07054 R89 1.83448 0.00005 0.00004 0.00012 0.00016 1.83464 R90 1.83865 0.00000 -0.00004 0.00013 0.00010 1.83874 R91 1.84574 0.00023 0.00085 0.00008 0.00093 1.84666 R92 2.51917 -0.00021 -0.00048 -0.00058 -0.00106 2.51812 R93 2.29616 -0.00008 -0.00004 0.00019 0.00015 2.29632 R94 2.72644 0.00024 0.00075 0.00011 0.00086 2.72730 R95 2.06495 -0.00003 -0.00014 -0.00002 -0.00015 2.06480 R96 2.05833 -0.00001 -0.00004 -0.00002 -0.00006 2.05827 R97 2.06457 -0.00002 -0.00009 0.00001 -0.00008 2.06449 R98 2.06381 0.00000 0.00013 -0.00009 0.00004 2.06385 R99 2.05778 0.00002 0.00000 0.00002 0.00002 2.05780 R100 2.06436 0.00001 -0.00017 0.00002 -0.00015 2.06422 A1 2.17238 -0.00002 0.00014 -0.00142 -0.00128 2.17111 A2 2.18986 0.00019 -0.00374 0.00255 -0.00119 2.18867 A3 1.91861 -0.00017 0.00346 -0.00119 0.00228 1.92089 A4 1.90890 0.00016 -0.00019 0.00027 0.00008 1.90898 A5 1.93790 -0.00008 0.00037 -0.00063 -0.00026 1.93764 A6 1.88261 0.00034 0.00259 -0.00205 0.00054 1.88315 A7 1.89483 0.00004 0.00037 -0.00045 -0.00009 1.89474 A8 1.97863 -0.00023 -0.00134 0.00014 -0.00120 1.97743 A9 1.86109 -0.00024 -0.00181 0.00274 0.00093 1.86203 A10 1.90589 0.00006 -0.00093 0.00031 -0.00063 1.90526 A11 1.87617 0.00008 0.00036 0.00057 0.00093 1.87709 A12 1.94201 -0.00018 -0.00046 -0.00052 -0.00097 1.94105 A13 1.89612 -0.00009 0.00029 -0.00049 -0.00018 1.89594 A14 1.88253 0.00007 0.00030 -0.00029 0.00001 1.88254 A15 1.96028 0.00008 0.00039 0.00042 0.00081 1.96108 A16 1.92211 -0.00026 -0.00168 0.00057 -0.00111 1.92099 A17 1.88096 0.00017 0.00111 -0.00026 0.00087 1.88183 A18 1.84599 -0.00011 -0.00036 -0.00025 -0.00062 1.84537 A19 1.91528 -0.00009 -0.00251 -0.00024 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D284 3.09029 -0.00008 0.00597 -0.00445 0.00152 3.09181 D285 -1.08406 -0.00003 0.00417 -0.00447 -0.00030 -1.08435 D286 1.03135 -0.00003 0.00322 -0.00131 0.00191 1.03326 D287 -1.13011 -0.00014 0.00030 -0.00187 -0.00158 -1.13169 D288 3.10242 -0.00002 0.00292 -0.00133 0.00160 3.10401 D289 3.10029 -0.00001 -0.00592 0.00169 -0.00424 3.09605 D290 0.01204 -0.00010 0.00206 -0.00570 -0.00364 0.00840 D291 1.07951 -0.00002 -0.00268 -0.00293 -0.00561 1.07390 D292 -3.11958 -0.00003 -0.00246 -0.00279 -0.00525 -3.12483 D293 -1.02994 -0.00003 -0.00270 -0.00274 -0.00545 -1.03539 Item Value Threshold Converged? Maximum Force 0.001233 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.226199 0.001800 NO RMS Displacement 0.049454 0.001200 NO Predicted change in Energy=-1.318113D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 13:30:48 2014, MaxMem= 1048576000 cpu: 3.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -3.579893 -0.511613 1.784437 2 6 0 -4.416300 -0.907422 -0.434283 3 6 0 -5.769884 -1.195962 0.216352 4 6 0 -5.549294 -2.000971 1.499095 5 6 0 -4.461792 -1.365067 2.328535 6 1 0 -6.351008 -1.807569 -0.485886 7 1 0 -6.491728 -1.998837 2.063629 8 1 0 -4.389677 -1.613204 3.381154 9 1 0 -3.927806 -1.850631 -0.687925 10 8 0 -3.553619 -0.168592 0.466152 11 8 0 -4.637455 -0.090026 -1.534956 12 8 0 -6.435423 0.001335 0.564934 13 1 0 -6.499311 0.527906 -0.248963 14 8 0 -5.208223 -3.323394 1.073285 15 1 0 -5.092529 -3.881278 1.858488 16 6 0 -2.423716 0.122685 2.505262 17 8 0 -2.534871 0.513113 3.777139 18 8 0 -1.350637 0.268949 1.941262 19 6 0 -3.783971 0.750752 4.460679 20 1 0 -4.041301 -0.115410 5.074831 21 1 0 -3.598316 1.608298 5.108725 22 1 0 -4.591219 0.969600 3.759823 23 6 0 -2.684961 1.033430 -2.670702 24 6 0 -1.220493 -0.654799 -1.692934 25 6 0 -1.915062 -1.853037 -2.386234 26 6 0 -3.172994 -1.384656 -3.155164 27 6 0 -3.800818 -0.059586 -2.700479 28 1 0 -2.643600 1.463653 -3.678337 29 1 0 -2.214545 -2.547223 -1.588141 30 1 0 -2.802388 -1.173541 -4.170647 31 1 0 -4.510552 0.237548 -3.474508 32 1 0 -1.659120 -0.544984 -0.697073 33 8 0 -1.373984 0.566383 -2.414430 34 8 0 0.149876 -0.801627 -1.451748 35 8 0 -1.131417 -2.536126 -3.344149 36 1 0 -0.398193 -2.989317 -2.875742 37 8 0 -4.187646 -2.367657 -3.181504 38 1 0 -3.819589 -3.147455 -3.628758 39 6 0 -3.004222 2.193919 -1.719902 40 8 0 -4.140177 2.790193 -2.071804 41 8 0 -2.284210 2.558097 -0.804600 42 6 0 1.983395 0.422721 -2.463526 43 6 0 2.814588 -0.584179 -0.397250 44 6 0 3.146930 -1.748086 -1.340204 45 6 0 2.019277 -2.034378 -2.368191 46 6 0 1.082271 -0.822264 -2.550677 47 1 0 2.857985 0.247176 -3.104510 48 1 0 3.291805 -2.632480 -0.702757 49 1 0 2.525102 -2.207536 -3.327162 50 1 0 0.561288 -0.864229 -3.505886 51 1 0 2.005334 -0.874205 0.281086 52 8 0 2.400675 0.603824 -1.111415 53 8 0 3.967050 -0.258925 0.320405 54 8 0 4.315400 -1.452140 -2.089339 55 1 0 4.979789 -1.123624 -1.458402 56 8 0 1.225679 -3.163280 -2.006207 57 1 0 1.764145 -3.963877 -2.113027 58 6 0 1.334723 1.685238 -3.019193 59 8 0 1.290939 2.704492 -2.132849 60 8 0 0.952772 1.750542 -4.162007 61 6 0 0.804935 3.969065 -2.648129 62 1 0 1.165469 4.122385 -3.665473 63 1 0 -0.286837 3.970123 -2.634516 64 1 0 1.196095 4.730790 -1.973581 65 6 0 4.992577 -0.467407 2.479902 66 6 0 6.267315 1.522420 2.239953 67 6 0 5.145101 2.247788 1.474495 68 6 0 3.775870 1.644770 1.843565 69 6 0 3.808721 0.111400 1.704081 70 1 0 4.828155 -0.265963 3.550162 71 1 0 5.317044 2.087901 0.404424 72 1 0 3.548816 1.890909 2.886173 73 1 0 2.879016 -0.324157 2.086775 74 1 0 7.246207 1.818994 1.850207 75 8 0 6.220871 0.118465 2.063509 76 8 0 6.119185 1.901998 3.594188 77 1 0 6.919729 1.643929 4.079041 78 8 0 5.211686 3.639382 1.689549 79 1 0 5.322856 3.764497 2.648066 80 8 0 2.716902 2.204686 1.072707 81 1 0 2.917216 2.026598 0.132971 82 6 0 5.062357 -1.986975 2.318452 83 8 0 6.285799 -2.462550 2.547911 84 8 0 4.086760 -2.666436 2.067147 85 6 0 6.425450 -3.897092 2.473835 86 1 0 6.176244 -4.249882 1.470189 87 1 0 7.471422 -4.096333 2.703131 88 1 0 5.768382 -4.380528 3.200517 89 6 0 -4.568054 3.906233 -1.258666 90 1 0 -3.805612 4.688192 -1.258261 91 1 0 -5.486499 4.264015 -1.721528 92 1 0 -4.753544 3.570148 -0.236003 93 19 0 0.072546 1.755386 0.294976 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0767472 0.0336463 0.0324851 Leave Link 202 at Thu Oct 23 13:30:48 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9233.9299098099 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 13:30:48 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 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= 817 820 822 826 829 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 13:30:51 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 13:30:52 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_input0817-190058/Gau-87268.chk" B after Tr= -0.004528 -0.004037 0.007157 Rot= 1.000000 0.000000 -0.000089 -0.000075 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= -3495.87241765301 Leave Link 401 at Thu Oct 23 13:31:11 2014, MaxMem= 1048576000 cpu: 154.2 (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= 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= -3496.08747689813 DIIS: error= 1.27D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.08747689813 IErMin= 1 ErrMin= 1.27D-03 ErrMax= 1.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-03 BMatP= 6.84D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.27D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.902 Goal= None Shift= 0.000 GapD= 0.902 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.66D-04 MaxDP=1.21D-02 OVMax= 1.15D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.66D-04 CP: 1.00D+00 E= -3496.10014895277 Delta-E= -0.012672054647 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10014895277 IErMin= 2 ErrMin= 1.54D-04 ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-04 BMatP= 6.84D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: -0.596D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.595D-01 0.106D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.98D-05 MaxDP=2.79D-03 DE=-1.27D-02 OVMax= 3.57D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.75D-05 CP: 1.00D+00 1.07D+00 E= -3496.10017275271 Delta-E= -0.000023799932 Rises=F Damp=F DIIS: error= 3.11D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.10017275271 IErMin= 2 ErrMin= 1.54D-04 ErrMax= 3.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-04 BMatP= 1.39D-04 IDIUse=3 WtCom= 3.62D-01 WtEn= 6.38D-01 Coeff-Com: -0.469D-01 0.625D+00 0.422D+00 Coeff-En: 0.000D+00 0.447D+00 0.553D+00 Coeff: -0.170D-01 0.512D+00 0.505D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.17D-05 MaxDP=2.50D-03 DE=-2.38D-05 OVMax= 4.00D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.09D-05 CP: 1.00D+00 1.08D+00 3.22D-01 E= -3496.10028700380 Delta-E= -0.000114251096 Rises=F Damp=F DIIS: error= 2.00D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10028700380 IErMin= 2 ErrMin= 1.54D-04 ErrMax= 2.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-05 BMatP= 1.39D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.00D-03 Coeff-Com: -0.171D-01 0.194D+00 0.354D+00 0.468D+00 Coeff-En: 0.000D+00 0.000D+00 0.273D+00 0.727D+00 Coeff: -0.171D-01 0.194D+00 0.354D+00 0.469D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=8.07D-06 MaxDP=1.06D-03 DE=-1.14D-04 OVMax= 1.73D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.94D-06 CP: 1.00D+00 1.09D+00 5.13D-01 5.73D-01 E= -3496.10033461400 Delta-E= -0.000047610200 Rises=F Damp=F DIIS: error= 3.62D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10033461400 IErMin= 5 ErrMin= 3.62D-05 ErrMax= 3.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-06 BMatP= 6.63D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-02 0.568D-01 0.184D+00 0.307D+00 0.459D+00 Coeff: -0.575D-02 0.568D-01 0.184D+00 0.307D+00 0.459D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.09D-06 MaxDP=2.31D-04 DE=-4.76D-05 OVMax= 2.52D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.08D-06 CP: 1.00D+00 1.09D+00 5.31D-01 6.31D-01 5.95D-01 E= -3496.10033737962 Delta-E= -0.000002765619 Rises=F Damp=F DIIS: error= 6.11D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10033737962 IErMin= 6 ErrMin= 6.11D-06 ErrMax= 6.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 3.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.667D-03 0.199D-02 0.451D-01 0.908D-01 0.214D+00 0.649D+00 Coeff: -0.667D-03 0.199D-02 0.451D-01 0.908D-01 0.214D+00 0.649D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.61D-07 MaxDP=4.43D-05 DE=-2.77D-06 OVMax= 8.60D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.10D-07 CP: 1.00D+00 1.09D+00 5.34D-01 6.43D-01 6.32D-01 CP: 7.07D-01 E= -3496.10033747133 Delta-E= -0.000000091713 Rises=F Damp=F DIIS: error= 3.41D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10033747133 IErMin= 7 ErrMin= 3.41D-06 ErrMax= 3.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-08 BMatP= 1.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.395D-03-0.718D-02 0.210D-02 0.132D-01 0.673D-01 0.385D+00 Coeff-Com: 0.539D+00 Coeff: 0.395D-03-0.718D-02 0.210D-02 0.132D-01 0.673D-01 0.385D+00 Coeff: 0.539D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.46D-07 MaxDP=2.15D-05 DE=-9.17D-08 OVMax= 5.68D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 1.00D+00 1.09D+00 5.34D-01 6.46D-01 6.45D-01 CP: 7.97D-01 6.08D-01 E= -3496.10033749700 Delta-E= -0.000000025666 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.10033749700 IErMin= 8 ErrMin= 1.40D-06 ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-09 BMatP= 3.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-03-0.457D-02-0.268D-02-0.458D-04 0.224D-01 0.179D+00 Coeff-Com: 0.336D+00 0.470D+00 Coeff: 0.295D-03-0.457D-02-0.268D-02-0.458D-04 0.224D-01 0.179D+00 Coeff: 0.336D+00 0.470D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=8.47D-08 MaxDP=8.92D-06 DE=-2.57D-08 OVMax= 2.51D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.05D-08 CP: 1.00D+00 1.09D+00 5.34D-01 6.46D-01 6.47D-01 CP: 8.07D-01 6.66D-01 6.48D-01 E= -3496.10033750022 Delta-E= -0.000000003216 Rises=F Damp=F DIIS: error= 3.81D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.10033750022 IErMin= 9 ErrMin= 3.81D-07 ErrMax= 3.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-10 BMatP= 4.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.851D-04-0.108D-02-0.190D-02-0.269D-02-0.963D-03 0.222D-01 Coeff-Com: 0.815D-01 0.268D+00 0.635D+00 Coeff: 0.851D-04-0.108D-02-0.190D-02-0.269D-02-0.963D-03 0.222D-01 Coeff: 0.815D-01 0.268D+00 0.635D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=4.61D-06 DE=-3.22D-09 OVMax= 7.14D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.10D-08 CP: 1.00D+00 1.09D+00 5.34D-01 6.46D-01 6.48D-01 CP: 8.10D-01 6.83D-01 7.39D-01 7.62D-01 E= -3496.10033750086 Delta-E= -0.000000000646 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.10033750086 IErMin=10 ErrMin= 1.51D-07 ErrMax= 1.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-11 BMatP= 4.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-04-0.553D-04-0.734D-03-0.146D-02-0.307D-02-0.800D-02 Coeff-Com: 0.717D-02 0.959D-01 0.357D+00 0.554D+00 Coeff: 0.128D-04-0.553D-04-0.734D-03-0.146D-02-0.307D-02-0.800D-02 Coeff: 0.717D-02 0.959D-01 0.357D+00 0.554D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=1.39D-06 DE=-6.46D-10 OVMax= 2.06D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.81D-09 CP: 1.00D+00 1.09D+00 5.34D-01 6.46D-01 6.48D-01 CP: 8.11D-01 6.88D-01 7.52D-01 8.32D-01 6.84D-01 E= -3496.10033750075 Delta-E= 0.000000000113 Rises=F Damp=F DIIS: error= 5.62D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.10033750086 IErMin=11 ErrMin= 5.62D-08 ErrMax= 5.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-12 BMatP= 6.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-05 0.104D-03-0.188D-03-0.497D-03-0.162D-02-0.712D-02 Coeff-Com: -0.613D-02 0.212D-01 0.122D+00 0.314D+00 0.559D+00 Coeff: -0.315D-05 0.104D-03-0.188D-03-0.497D-03-0.162D-02-0.712D-02 Coeff: -0.613D-02 0.212D-01 0.122D+00 0.314D+00 0.559D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.69D-09 MaxDP=7.42D-07 DE= 1.13D-10 OVMax= 7.50D-07 SCF Done: E(RB3LYP) = -3496.10033750 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0075 KE= 3.470067948338D+03 PE=-2.664044215454D+04 EE= 1.044034395889D+04 Leave Link 502 at Thu Oct 23 13:36:26 2014, MaxMem= 1048576000 cpu: 2511.5 (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 13:36:27 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 13:36:27 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 13:37:55 2014, MaxMem= 1048576000 cpu: 701.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-4.02713832D-01 4.46224536D-02 1.60301303D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047995 0.000124878 -0.000129399 2 6 -0.000338731 -0.000252106 -0.000486582 3 6 0.000104434 -0.000009439 0.000242864 4 6 0.000128501 -0.000263300 -0.000294638 5 6 0.000051288 0.000104465 0.000157113 6 1 -0.000001486 -0.000033954 -0.000066624 7 1 -0.000065533 0.000076159 -0.000032121 8 1 0.000014953 -0.000075772 0.000122420 9 1 0.000136801 0.000036264 -0.000040224 10 8 0.000259707 0.000456424 0.000225355 11 8 -0.000211441 0.000037991 0.000184046 12 8 0.000037497 0.000092304 -0.000103373 13 1 -0.000086694 0.000048639 0.000020373 14 8 -0.000114966 0.000134325 0.000191811 15 1 0.000060393 -0.000007290 -0.000051187 16 6 -0.000107295 -0.000338549 -0.000088925 17 8 0.000133185 -0.000487265 -0.000055748 18 8 0.000190548 0.000410838 -0.000271334 19 6 -0.000411824 0.000465237 0.000018835 20 1 0.000168487 -0.000119036 -0.000048590 21 1 -0.000050201 0.000095024 -0.000042596 22 1 0.000075198 -0.000104482 0.000010285 23 6 -0.000745059 0.000306735 0.001105125 24 6 -0.001836398 -0.000370069 0.000834277 25 6 0.000022293 0.001080187 -0.000411286 26 6 0.000409749 0.000022382 0.000311220 27 6 0.000553363 -0.000044840 0.000665280 28 1 -0.000223664 -0.000009319 -0.000173991 29 1 0.000108928 0.000024430 -0.000057825 30 1 0.000087380 0.000015053 -0.000179539 31 1 -0.000112818 0.000027381 0.000085227 32 1 0.000624371 0.000010816 0.000676462 33 8 0.002696531 -0.001021166 -0.003017647 34 8 0.001084723 0.000374287 0.001218566 35 8 0.000125247 -0.000513181 -0.000366255 36 1 0.000152806 0.000196368 0.000000444 37 8 -0.000302472 0.000219158 -0.000290622 38 1 0.000116453 -0.000122806 0.000147834 39 6 0.000815206 0.001552684 0.002718300 40 8 0.000366695 0.000047243 0.000681217 41 8 -0.002713895 -0.000817501 -0.003410512 42 6 0.000002440 -0.000034724 -0.000272429 43 6 -0.000162119 0.000604139 -0.000432221 44 6 0.000151090 0.000069376 -0.000008639 45 6 0.000167694 -0.000060226 -0.000151319 46 6 -0.000289749 -0.000794687 -0.000061115 47 1 0.000210014 0.000038220 0.000066561 48 1 -0.000006311 -0.000053761 -0.000034578 49 1 -0.000101318 0.000004681 -0.000024120 50 1 0.000084831 0.000090044 -0.000047112 51 1 -0.000031195 -0.000113632 0.000036233 52 8 0.000193719 -0.000227664 0.000142984 53 8 -0.000105511 -0.000472488 0.000421624 54 8 0.000025148 -0.000060127 0.000055901 55 1 -0.000018478 0.000017728 -0.000008966 56 8 -0.000426484 -0.000067435 0.000006632 57 1 0.000028916 0.000054520 -0.000018467 58 6 -0.001318358 -0.000222571 -0.000470490 59 8 0.000393255 0.000426916 0.000626031 60 8 0.000425417 0.000216133 0.000013898 61 6 0.000599551 -0.000446454 0.000037394 62 1 -0.000150769 0.000231735 -0.000005978 63 1 -0.000760274 -0.000015766 -0.000500482 64 1 0.000093478 -0.000054073 0.000077263 65 6 0.000234056 0.000036221 -0.000039089 66 6 -0.000077811 -0.000031877 -0.000185029 67 6 -0.000017199 0.000057919 -0.000015665 68 6 -0.000038037 -0.000188024 -0.000033285 69 6 0.000059293 0.000529208 -0.000361855 70 1 0.000091163 -0.000037977 0.000035780 71 1 -0.000025804 0.000040724 0.000031789 72 1 -0.000029663 0.000067274 -0.000019239 73 1 -0.000049233 -0.000045286 0.000005162 74 1 0.000020265 -0.000047793 0.000047499 75 8 -0.000102034 -0.000072983 0.000160001 76 8 0.000002184 -0.000081903 0.000086281 77 1 -0.000016707 0.000058468 -0.000035858 78 8 0.000092361 -0.000002048 0.000036392 79 1 -0.000048963 0.000038991 -0.000011317 80 8 -0.000263430 0.000020851 0.000067547 81 1 0.000083862 0.000073355 0.000124657 82 6 -0.000126771 -0.000055797 0.000338480 83 8 0.000027582 0.000000595 -0.000089733 84 8 0.000078850 -0.000027864 -0.000107863 85 6 0.000004942 -0.000077114 -0.000039962 86 1 -0.000002248 0.000001028 0.000001862 87 1 0.000003337 0.000011395 -0.000001244 88 1 0.000000737 0.000012595 0.000005247 89 6 0.000026316 -0.000025262 -0.000056681 90 1 0.000016810 -0.000019862 0.000008957 91 1 -0.000007415 -0.000013137 -0.000000477 92 1 -0.000006920 0.000100002 0.000048110 93 19 -0.000184765 -0.000820779 0.000552890 ------------------------------------------------------------------- Cartesian Forces: Max 0.003410512 RMS 0.000508893 Leave Link 716 at Thu Oct 23 13:37:55 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003801513 RMS 0.000302624 Search for a local minimum. Step number 31 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .30262D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 DE= 2.90D-06 DEPred=-1.32D-04 R=-2.20D-02 Trust test=-2.20D-02 RLast= 4.19D-01 DXMaxT set to 8.55D-01 ITU= -1 1 1 1 1 1 1 0 1 1 0 -1 1 0 1 1 1 1 1 1 ITU= 1 0 0 -1 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00072 0.00224 0.00261 0.00357 0.00500 Eigenvalues --- 0.00526 0.00557 0.00685 0.00714 0.00901 Eigenvalues --- 0.00936 0.00991 0.01119 0.01160 0.01227 Eigenvalues --- 0.01278 0.01337 0.01373 0.01432 0.01487 Eigenvalues --- 0.01499 0.01504 0.01507 0.01509 0.01536 Eigenvalues --- 0.01563 0.01586 0.01622 0.01652 0.01700 Eigenvalues --- 0.01716 0.01753 0.01845 0.01854 0.01928 Eigenvalues --- 0.02021 0.02223 0.02235 0.02250 0.02318 Eigenvalues --- 0.02424 0.02449 0.02664 0.02774 0.02941 Eigenvalues --- 0.03073 0.03211 0.03273 0.03497 0.03649 Eigenvalues --- 0.03780 0.04035 0.04099 0.04228 0.04321 Eigenvalues --- 0.04387 0.04516 0.04538 0.04568 0.04651 Eigenvalues --- 0.04745 0.04880 0.04910 0.04919 0.04998 Eigenvalues --- 0.05022 0.05064 0.05160 0.05209 0.05281 Eigenvalues --- 0.05306 0.05461 0.05551 0.05582 0.05930 Eigenvalues --- 0.05941 0.06033 0.06100 0.06179 0.06251 Eigenvalues --- 0.06353 0.06448 0.06531 0.06569 0.06730 Eigenvalues --- 0.06735 0.06803 0.07033 0.07083 0.07164 Eigenvalues --- 0.07200 0.07303 0.07352 0.07426 0.07808 Eigenvalues --- 0.07853 0.07919 0.08155 0.08216 0.08232 Eigenvalues --- 0.08471 0.08600 0.08909 0.09176 0.09655 Eigenvalues --- 0.10236 0.10321 0.10335 0.10354 0.10369 Eigenvalues --- 0.10569 0.10778 0.10790 0.10808 0.10851 Eigenvalues --- 0.10938 0.11274 0.11368 0.11934 0.12778 Eigenvalues --- 0.13023 0.13168 0.13856 0.14181 0.14898 Eigenvalues --- 0.15454 0.15581 0.15907 0.15923 0.15935 Eigenvalues --- 0.15984 0.15986 0.15996 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16015 0.16020 Eigenvalues --- 0.16026 0.16037 0.16164 0.16295 0.16407 Eigenvalues --- 0.16526 0.16943 0.17168 0.17473 0.17811 Eigenvalues --- 0.18267 0.18714 0.18971 0.19169 0.19301 Eigenvalues --- 0.19865 0.19983 0.20067 0.20687 0.21422 Eigenvalues --- 0.21706 0.21956 0.23096 0.23704 0.23901 Eigenvalues --- 0.24404 0.24557 0.24592 0.24890 0.24970 Eigenvalues --- 0.24998 0.25035 0.25194 0.25407 0.25559 Eigenvalues --- 0.25895 0.26040 0.26113 0.26309 0.26616 Eigenvalues --- 0.26751 0.26916 0.27025 0.27106 0.27321 Eigenvalues --- 0.27522 0.28048 0.28334 0.28665 0.29572 Eigenvalues --- 0.30244 0.30820 0.30938 0.31095 0.31198 Eigenvalues --- 0.31347 0.31456 0.31478 0.31492 0.31559 Eigenvalues --- 0.31585 0.31624 0.31683 0.31725 0.31772 Eigenvalues --- 0.31857 0.31904 0.31939 0.32100 0.32224 Eigenvalues --- 0.32673 0.33953 0.34134 0.34182 0.34228 Eigenvalues --- 0.34238 0.34241 0.34242 0.34246 0.34377 Eigenvalues --- 0.34447 0.34456 0.34460 0.35106 0.37781 Eigenvalues --- 0.38023 0.39003 0.39273 0.39902 0.40137 Eigenvalues --- 0.40804 0.40985 0.41237 0.41923 0.42185 Eigenvalues --- 0.42855 0.43331 0.43372 0.43448 0.43547 Eigenvalues --- 0.43677 0.44024 0.44149 0.44663 0.44761 Eigenvalues --- 0.45352 0.45660 0.45814 0.46418 0.47060 Eigenvalues --- 0.48493 0.51770 0.52476 0.53086 0.54202 Eigenvalues --- 0.55444 0.56209 0.57211 0.57738 0.58022 Eigenvalues --- 0.58075 0.58120 0.58177 0.58206 0.59316 Eigenvalues --- 0.69894 0.76331 0.93788 0.96936 0.98130 Eigenvalues --- 0.98787 1.18120 2.81274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-8.69017951D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.60D-04 SmlDif= 1.00D-05 RMS Error= 0.9671404275D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.51327 0.70959 0.03340 -0.49022 0.23396 Iteration 1 RMS(Cart)= 0.04191247 RMS(Int)= 0.00076751 Iteration 2 RMS(Cart)= 0.00168068 RMS(Int)= 0.00013482 Iteration 3 RMS(Cart)= 0.00000378 RMS(Int)= 0.00013482 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013482 ITry= 1 IFail=0 DXMaxC= 3.05D-01 DCOld= 1.00D+10 DXMaxT= 8.55D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53686 0.00015 -0.00063 0.00102 0.00039 2.53726 R2 2.57463 -0.00058 0.00094 -0.00204 -0.00110 2.57353 R3 2.84004 -0.00025 0.00172 -0.00153 0.00019 2.84024 R4 2.88997 -0.00016 0.00005 0.00030 0.00035 2.89032 R5 2.06370 0.00004 0.00022 -0.00018 0.00004 2.06375 R6 2.73904 0.00008 -0.00105 0.00025 -0.00080 2.73824 R7 2.62429 -0.00073 0.00090 -0.00082 0.00008 2.62437 R8 2.89204 0.00008 0.00081 -0.00052 0.00029 2.89233 R9 2.07432 0.00006 0.00003 -0.00025 -0.00022 2.07410 R10 2.67112 0.00012 0.00035 -0.00009 0.00026 2.67138 R11 2.85030 0.00035 0.00011 0.00001 0.00012 2.85042 R12 2.07602 0.00004 -0.00013 0.00022 0.00009 2.07612 R13 2.70333 -0.00018 0.00060 -0.00097 -0.00037 2.70296 R14 2.04822 0.00014 -0.00005 -0.00049 -0.00054 2.04768 R15 2.71183 -0.00044 0.00050 0.00058 0.00108 2.71290 R16 1.83585 0.00001 0.00005 0.00001 0.00006 1.83591 R17 1.83329 -0.00003 -0.00005 0.00010 0.00005 1.83335 R18 2.52295 -0.00014 0.00049 0.00029 0.00078 2.52373 R19 2.30747 0.00034 -0.00050 0.00059 0.00009 2.30756 R20 2.72799 0.00021 -0.00136 0.00101 -0.00034 2.72765 R21 2.06460 0.00003 0.00003 -0.00020 -0.00017 2.06443 R22 2.06129 0.00004 -0.00003 -0.00013 -0.00015 2.06113 R23 2.06209 -0.00008 0.00046 -0.00017 0.00028 2.06237 R24 2.95227 -0.00069 0.00470 0.00374 0.00833 2.96061 R25 2.07193 0.00015 -0.00147 -0.00022 -0.00168 2.07025 R26 2.67412 0.00146 0.00253 0.00056 0.00340 2.67753 R27 2.89855 0.00083 0.00022 0.00173 0.00174 2.90029 R28 2.92686 -0.00075 -0.00107 -0.00342 -0.00437 2.92248 R29 2.06680 0.00031 -0.00002 0.00028 0.00028 2.06709 R30 2.69603 0.00074 0.00165 -0.00038 0.00166 2.69768 R31 2.64402 0.00021 0.00287 0.00008 0.00296 2.64698 R32 2.92330 -0.00038 0.00042 -0.00120 -0.00080 2.92250 R33 2.07744 -0.00008 0.00010 -0.00046 -0.00036 2.07708 R34 2.67135 0.00055 -0.00154 0.00200 0.00046 2.67181 R35 2.90103 0.00008 0.00063 -0.00117 -0.00064 2.90039 R36 2.08138 0.00020 -0.00024 0.00015 -0.00010 2.08128 R37 2.67014 0.00007 0.00030 -0.00054 -0.00024 2.66989 R38 2.06243 0.00002 0.00001 -0.00032 -0.00032 2.06211 R39 5.75499 -0.00093 -0.00358 -0.04113 -0.04446 5.71054 R40 2.72372 -0.00016 0.00068 -0.00143 -0.00062 2.72310 R41 5.85368 0.00014 -0.03309 -0.06487 -0.09772 5.75596 R42 1.85386 0.00003 -0.00020 -0.00006 -0.00026 1.85360 R43 1.83565 0.00008 -0.00010 0.00014 0.00003 1.83568 R44 2.51396 -0.00048 0.00010 -0.00013 -0.00003 2.51393 R45 2.30579 -0.00380 -0.00120 -0.00116 -0.00282 2.30297 R46 2.73183 0.00002 -0.00034 0.00003 -0.00031 2.73152 R47 5.14329 0.00081 -0.01135 -0.02493 -0.03667 5.10662 R48 2.90896 -0.00007 0.00209 -0.00092 0.00111 2.91006 R49 2.07576 0.00012 -0.00048 -0.00056 -0.00104 2.07472 R50 2.69584 -0.00001 0.00000 0.00218 0.00219 2.69804 R51 2.88051 0.00040 0.00012 -0.00022 -0.00005 2.88046 R52 2.89954 0.00025 -0.00040 -0.00194 -0.00234 2.89721 R53 2.06936 0.00008 0.00000 0.00068 0.00067 2.07003 R54 2.73371 -0.00023 0.00074 -0.00267 -0.00189 2.73182 R55 2.63817 0.00001 0.00021 0.00069 0.00091 2.63908 R56 2.93384 0.00014 -0.00046 -0.00143 -0.00190 2.93194 R57 2.07825 0.00002 -0.00021 0.00030 0.00009 2.07834 R58 2.68189 -0.00003 -0.00010 0.00007 -0.00003 2.68186 R59 2.91563 -0.00027 0.00067 0.00291 0.00356 2.91919 R60 2.07480 -0.00003 0.00008 0.00022 0.00029 2.07510 R61 2.69592 0.00023 -0.00003 -0.00051 -0.00053 2.69539 R62 2.05764 0.00000 -0.00008 0.00011 0.00003 2.05767 R63 2.72328 0.00006 -0.00009 0.00042 0.00033 2.72362 R64 1.83937 -0.00001 -0.00008 0.00007 -0.00001 1.83936 R65 1.83441 -0.00003 -0.00003 0.00017 0.00014 1.83455 R66 2.55386 0.00042 0.00092 -0.00013 0.00064 2.55450 R67 2.28037 -0.00013 -0.00054 -0.00038 -0.00092 2.27946 R68 2.73903 -0.00013 0.00040 -0.00070 -0.00034 2.73870 R69 5.43756 -0.00017 -0.00433 -0.01831 -0.02277 5.41479 R70 2.06013 -0.00001 -0.00013 0.00021 0.00008 2.06021 R71 2.06331 0.00059 0.00008 0.00073 0.00089 2.06421 R72 2.05993 0.00004 0.00006 0.00001 0.00007 2.06000 R73 6.97310 0.00019 0.02957 0.04204 0.07160 7.04470 R74 2.88976 0.00028 -0.00007 0.00020 0.00014 2.88989 R75 2.08133 0.00001 -0.00013 0.00033 0.00020 2.08154 R76 2.68935 -0.00020 0.00049 -0.00151 -0.00102 2.68833 R77 2.89074 0.00011 0.00039 -0.00045 -0.00006 2.89068 R78 2.91009 0.00004 0.00048 -0.00067 -0.00019 2.90989 R79 2.06844 -0.00001 0.00013 -0.00019 -0.00006 2.06838 R80 2.67540 0.00001 0.00069 -0.00092 -0.00024 2.67516 R81 2.67246 0.00004 -0.00062 0.00083 0.00021 2.67267 R82 2.91204 0.00002 -0.00006 -0.00005 -0.00012 2.91192 R83 2.07025 -0.00004 0.00005 0.00007 0.00012 2.07037 R84 2.66392 0.00004 0.00018 -0.00038 -0.00020 2.66372 R85 2.91028 0.00002 -0.00010 -0.00050 -0.00060 2.90967 R86 2.06938 0.00000 -0.00010 0.00010 0.00000 2.06938 R87 2.69188 0.00007 0.00009 0.00012 0.00021 2.69208 R88 2.07054 0.00006 0.00014 -0.00040 -0.00027 2.07027 R89 1.83464 -0.00005 0.00000 0.00008 0.00009 1.83473 R90 1.83874 -0.00001 -0.00003 0.00006 0.00003 1.83877 R91 1.84666 -0.00011 -0.00015 0.00032 0.00017 1.84684 R92 2.51812 0.00003 -0.00005 -0.00062 -0.00067 2.51745 R93 2.29632 -0.00003 0.00018 0.00013 0.00031 2.29662 R94 2.72730 0.00005 -0.00021 0.00052 0.00031 2.72761 R95 2.06480 0.00000 0.00003 -0.00006 -0.00004 2.06476 R96 2.05827 0.00000 0.00000 -0.00004 -0.00004 2.05822 R97 2.06449 0.00000 0.00002 -0.00005 -0.00004 2.06445 R98 2.06385 0.00000 -0.00001 -0.00002 -0.00003 2.06382 R99 2.05780 0.00000 0.00001 0.00007 0.00008 2.05788 R100 2.06422 0.00001 0.00006 0.00007 0.00014 2.06435 A1 2.17111 0.00007 -0.00092 -0.00070 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0.00007 0.00260 -0.00579 -0.00319 -1.08754 D286 1.03326 -0.00005 -0.00072 -0.00120 -0.00192 1.03133 D287 -1.13169 -0.00008 0.00155 -0.00309 -0.00155 -1.13324 D288 3.10401 -0.00005 0.00013 -0.00161 -0.00148 3.10253 D289 3.09605 0.00009 0.00059 -0.00195 -0.00136 3.09469 D290 0.00840 -0.00006 0.00134 -0.00150 -0.00016 0.00824 D291 1.07390 -0.00001 0.00084 -0.00127 -0.00043 1.07348 D292 -3.12483 0.00000 0.00086 -0.00128 -0.00042 -3.12525 D293 -1.03539 -0.00001 0.00081 -0.00127 -0.00045 -1.03584 Item Value Threshold Converged? Maximum Force 0.003802 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.305007 0.001800 NO RMS Displacement 0.041637 0.001200 NO Predicted change in Energy=-2.361433D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 13:37:55 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 -3.580722 -0.515980 1.755155 2 6 0 -4.435047 -0.923021 -0.454997 3 6 0 -5.786894 -1.196121 0.206263 4 6 0 -5.564204 -1.992089 1.494455 5 6 0 -4.464626 -1.360085 2.310973 6 1 0 -6.377939 -1.809179 -0.486177 7 1 0 -6.501975 -1.975203 2.066553 8 1 0 -4.385858 -1.604661 3.363656 9 1 0 -3.954292 -1.871063 -0.705489 10 8 0 -3.563546 -0.182562 0.434860 11 8 0 -4.657973 -0.112165 -1.560192 12 8 0 -6.440611 0.009645 0.548528 13 1 0 -6.502677 0.529950 -0.269569 14 8 0 -5.240133 -3.321384 1.077507 15 1 0 -5.124614 -3.874008 1.866482 16 6 0 -2.416776 0.119892 2.462172 17 8 0 -2.514444 0.518881 3.732934 18 8 0 -1.347811 0.260289 1.888844 19 6 0 -3.755432 0.754263 4.431484 20 1 0 -4.013751 -0.116719 5.038199 21 1 0 -3.557359 1.602347 5.088110 22 1 0 -4.567438 0.987547 3.740619 23 6 0 -2.720078 1.031111 -2.709790 24 6 0 -1.230350 -0.608764 -1.740567 25 6 0 -1.907594 -1.839276 -2.387775 26 6 0 -3.169875 -1.400315 -3.166032 27 6 0 -3.822230 -0.082201 -2.727069 28 1 0 -2.729399 1.497249 -3.701157 29 1 0 -2.195282 -2.514143 -1.569296 30 1 0 -2.796826 -1.191432 -4.181027 31 1 0 -4.538516 0.191777 -3.503365 32 1 0 -1.683005 -0.449241 -0.757625 33 8 0 -1.394031 0.560766 -2.542638 34 8 0 0.138090 -0.734980 -1.469526 35 8 0 -1.120887 -2.537862 -3.332271 36 1 0 -0.390472 -2.983000 -2.852188 37 8 0 -4.166158 -2.401798 -3.190285 38 1 0 -3.778931 -3.178230 -3.627129 39 6 0 -3.015772 2.152632 -1.704668 40 8 0 -4.158937 2.763821 -2.003586 41 8 0 -2.275718 2.479145 -0.793137 42 6 0 2.006469 0.430956 -2.473985 43 6 0 2.815465 -0.564601 -0.392485 44 6 0 3.135342 -1.741235 -1.321848 45 6 0 2.001477 -2.026904 -2.341623 46 6 0 1.085768 -0.800900 -2.553060 47 1 0 2.881914 0.236677 -3.107412 48 1 0 3.273501 -2.620079 -0.675221 49 1 0 2.501739 -2.230940 -3.297612 50 1 0 0.576532 -0.850226 -3.514251 51 1 0 2.001047 -0.838800 0.286827 52 8 0 2.417447 0.619656 -1.119759 53 8 0 3.970205 -0.245941 0.325400 54 8 0 4.305129 -1.465738 -2.076677 55 1 0 4.973824 -1.135905 -1.451005 56 8 0 1.190726 -3.133246 -1.950295 57 1 0 1.720881 -3.943174 -2.023849 58 6 0 1.376398 1.696981 -3.042843 59 8 0 1.294449 2.708615 -2.149985 60 8 0 1.035698 1.769455 -4.197692 61 6 0 0.815137 3.971490 -2.675107 62 1 0 1.217725 4.140410 -3.674088 63 1 0 -0.276498 3.958315 -2.711806 64 1 0 1.166369 4.731249 -1.976732 65 6 0 4.991364 -0.458925 2.487200 66 6 0 6.284896 1.518430 2.246065 67 6 0 5.171769 2.251991 1.475372 68 6 0 3.795786 1.663058 1.841804 69 6 0 3.814130 0.129241 1.708207 70 1 0 4.825518 -0.254347 3.556755 71 1 0 5.345374 2.087274 0.406235 72 1 0 3.566749 1.915602 2.882448 73 1 0 2.880317 -0.296723 2.091294 74 1 0 7.267592 1.804769 1.858336 75 8 0 6.225723 0.114610 2.073413 76 8 0 6.136283 1.903042 3.598940 77 1 0 6.932748 1.638270 4.086979 78 8 0 5.250368 3.643450 1.686515 79 1 0 5.360979 3.770361 2.644877 80 8 0 2.745148 2.229068 1.063828 81 1 0 2.948289 2.046452 0.125475 82 6 0 5.045770 -1.979368 2.328410 83 8 0 6.265138 -2.467454 2.551135 84 8 0 4.061074 -2.648945 2.085414 85 6 0 6.388761 -3.903802 2.480452 86 1 0 6.128656 -4.256768 1.479658 87 1 0 7.434103 -4.113601 2.702994 88 1 0 5.731646 -4.377787 3.213262 89 6 0 -4.568962 3.839709 -1.129691 90 1 0 -3.802782 4.617457 -1.101129 91 1 0 -5.492308 4.224471 -1.560126 92 1 0 -4.741418 3.453041 -0.122665 93 19 0 0.099901 1.760897 0.275979 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0770477 0.0336208 0.0324276 Leave Link 202 at Thu Oct 23 13:37:55 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9236.3640156218 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 13:37:55 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= 1.03D-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= 820 820 821 827 835 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 13:37:58 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 13:37:58 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_input0817-190058/Gau-87268.chk" B after Tr= 0.003069 0.001157 -0.010395 Rot= 1.000000 0.000298 0.000429 -0.000055 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= -3495.87259849057 Leave Link 401 at Thu Oct 23 13:38:18 2014, MaxMem= 1048576000 cpu: 154.3 (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= 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= -3496.08787963981 DIIS: error= 1.63D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.08787963981 IErMin= 1 ErrMin= 1.63D-03 ErrMax= 1.63D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-03 BMatP= 6.92D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.63D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.901 Goal= None Shift= 0.000 GapD= 0.901 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.72D-04 MaxDP=1.58D-02 OVMax= 1.45D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.72D-04 CP: 1.00D+00 E= -3496.10035991897 Delta-E= -0.012480279154 Rises=F Damp=F DIIS: error= 3.25D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10035991897 IErMin= 2 ErrMin= 3.25D-04 ErrMax= 3.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-04 BMatP= 6.92D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.25D-03 Coeff-Com: -0.398D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.397D-01 0.104D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.89D-05 MaxDP=3.85D-03 DE=-1.25D-02 OVMax= 5.55D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.80D-05 CP: 1.00D+00 1.05D+00 E= -3496.10019499746 Delta-E= 0.000164921510 Rises=F Damp=F DIIS: error= 6.72D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.10035991897 IErMin= 2 ErrMin= 3.25D-04 ErrMax= 6.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-04 BMatP= 2.04D-04 IDIUse=3 WtCom= 2.78D-01 WtEn= 7.22D-01 Coeff-Com: -0.486D-01 0.671D+00 0.378D+00 Coeff-En: 0.000D+00 0.648D+00 0.352D+00 Coeff: -0.135D-01 0.654D+00 0.359D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.41D-05 MaxDP=2.82D-03 DE= 1.65D-04 OVMax= 4.29D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.94D-06 CP: 1.00D+00 1.07D+00 4.18D-01 E= -3496.10057355058 Delta-E= -0.000378553117 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10057355058 IErMin= 4 ErrMin= 1.04D-04 ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-05 BMatP= 2.04D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: -0.198D-01 0.228D+00 0.186D+00 0.606D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.198D-01 0.227D+00 0.186D+00 0.606D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.57D-06 MaxDP=7.49D-04 DE=-3.79D-04 OVMax= 9.06D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.54D-06 CP: 1.00D+00 1.07D+00 4.44D-01 6.79D-01 E= -3496.10058131343 Delta-E= -0.000007762859 Rises=F Damp=F DIIS: error= 5.41D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10058131343 IErMin= 5 ErrMin= 5.41D-05 ErrMax= 5.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-06 BMatP= 1.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.629D-02 0.597D-01 0.730D-01 0.417D+00 0.456D+00 Coeff: -0.629D-02 0.597D-01 0.730D-01 0.417D+00 0.456D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.48D-06 MaxDP=2.94D-04 DE=-7.76D-06 OVMax= 3.22D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.20D-06 CP: 1.00D+00 1.08D+00 4.53D-01 7.95D-01 5.86D-01 E= -3496.10058571098 Delta-E= -0.000004397545 Rises=F Damp=F DIIS: error= 5.00D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10058571098 IErMin= 6 ErrMin= 5.00D-06 ErrMax= 5.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-07 BMatP= 5.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-02 0.589D-02 0.160D-01 0.129D+00 0.191D+00 0.659D+00 Coeff: -0.107D-02 0.589D-02 0.160D-01 0.129D+00 0.191D+00 0.659D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.38D-07 MaxDP=4.18D-05 DE=-4.40D-06 OVMax= 6.88D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.83D-07 CP: 1.00D+00 1.08D+00 4.57D-01 8.07D-01 6.12D-01 CP: 7.40D-01 E= -3496.10058578588 Delta-E= -0.000000074897 Rises=F Damp=F DIIS: error= 3.09D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10058578588 IErMin= 7 ErrMin= 3.09D-06 ErrMax= 3.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-08 BMatP= 1.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-03-0.450D-02 0.207D-03 0.240D-01 0.568D-01 0.383D+00 Coeff-Com: 0.540D+00 Coeff: 0.150D-03-0.450D-02 0.207D-03 0.240D-01 0.568D-01 0.383D+00 Coeff: 0.540D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.28D-07 MaxDP=3.03D-05 DE=-7.49D-08 OVMax= 5.20D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.39D-07 CP: 1.00D+00 1.08D+00 4.57D-01 8.09D-01 6.20D-01 CP: 8.03D-01 5.89D-01 E= -3496.10058580705 Delta-E= -0.000000021173 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.10058580705 IErMin= 8 ErrMin= 1.72D-06 ErrMax= 1.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-09 BMatP= 2.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-03-0.368D-02-0.160D-02 0.206D-02 0.169D-01 0.178D+00 Coeff-Com: 0.350D+00 0.458D+00 Coeff: 0.216D-03-0.368D-02-0.160D-02 0.206D-02 0.169D-01 0.178D+00 Coeff: 0.350D+00 0.458D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=8.31D-08 MaxDP=1.28D-05 DE=-2.12D-08 OVMax= 2.06D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.38D-08 CP: 1.00D+00 1.08D+00 4.56D-01 8.09D-01 6.22D-01 CP: 8.15D-01 6.57D-01 6.09D-01 E= -3496.10058581074 Delta-E= -0.000000003691 Rises=F Damp=F DIIS: error= 4.11D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.10058581074 IErMin= 9 ErrMin= 4.11D-07 ErrMax= 4.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-10 BMatP= 5.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.932D-04-0.132D-02-0.882D-03-0.244D-02 0.780D-03 0.410D-01 Coeff-Com: 0.114D+00 0.253D+00 0.596D+00 Coeff: 0.932D-04-0.132D-02-0.882D-03-0.244D-02 0.780D-03 0.410D-01 Coeff: 0.114D+00 0.253D+00 0.596D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.74D-08 MaxDP=3.42D-06 DE=-3.69D-09 OVMax= 4.94D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.15D-08 CP: 1.00D+00 1.08D+00 4.57D-01 8.09D-01 6.22D-01 CP: 8.17D-01 6.66D-01 6.75D-01 7.58D-01 E= -3496.10058581110 Delta-E= -0.000000000358 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.10058581110 IErMin=10 ErrMin= 1.30D-07 ErrMax= 1.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-11 BMatP= 3.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-04-0.179D-03-0.234D-03-0.153D-02-0.186D-02-0.263D-02 Coeff-Com: 0.126D-01 0.737D-01 0.336D+00 0.584D+00 Coeff: 0.196D-04-0.179D-03-0.234D-03-0.153D-02-0.186D-02-0.263D-02 Coeff: 0.126D-01 0.737D-01 0.336D+00 0.584D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=1.16D-06 DE=-3.58D-10 OVMax= 1.61D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.55D-09 CP: 1.00D+00 1.08D+00 4.57D-01 8.09D-01 6.22D-01 CP: 8.17D-01 6.72D-01 6.90D-01 8.33D-01 7.19D-01 E= -3496.10058581100 Delta-E= 0.000000000102 Rises=F Damp=F DIIS: error= 3.18D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.10058581110 IErMin=11 ErrMin= 3.18D-08 ErrMax= 3.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-12 BMatP= 5.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-06 0.641D-04-0.231D-04-0.547D-03-0.110D-02-0.633D-02 Coeff-Com: -0.708D-02 0.916D-02 0.109D+00 0.313D+00 0.584D+00 Coeff: -0.397D-06 0.641D-04-0.231D-04-0.547D-03-0.110D-02-0.633D-02 Coeff: -0.708D-02 0.916D-02 0.109D+00 0.313D+00 0.584D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.30D-09 MaxDP=3.73D-07 DE= 1.02D-10 OVMax= 4.74D-07 SCF Done: E(RB3LYP) = -3496.10058581 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0075 KE= 3.470079644840D+03 PE=-2.664527970022D+04 EE= 1.044273545395D+04 Leave Link 502 at Thu Oct 23 13:43:34 2014, MaxMem= 1048576000 cpu: 2519.6 (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 13:43:34 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 13:43:34 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 13:45:03 2014, MaxMem= 1048576000 cpu: 703.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.49802524D-01 6.17689267D-02 1.70638677D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000258745 0.000003627 0.000076150 2 6 -0.000478024 -0.000408207 -0.000776723 3 6 0.000220713 -0.000013220 0.000347452 4 6 0.000171872 -0.000207930 -0.000384897 5 6 0.000242015 0.000145199 0.000091608 6 1 0.000002372 -0.000055795 -0.000144017 7 1 -0.000100507 0.000061538 -0.000080018 8 1 0.000021418 -0.000018072 0.000287983 9 1 0.000248195 0.000108751 -0.000023072 10 8 0.000439806 0.000448745 0.000288520 11 8 -0.000360167 0.000072326 0.000118216 12 8 0.000069012 0.000142098 -0.000116553 13 1 -0.000135054 0.000076133 0.000005540 14 8 -0.000094840 0.000096587 0.000261845 15 1 0.000060979 0.000006657 -0.000081781 16 6 0.000390348 -0.000590662 0.000116483 17 8 -0.000030506 -0.000642550 -0.000034880 18 8 -0.000137101 0.000395923 -0.000273476 19 6 -0.000401313 0.000699530 -0.000093828 20 1 0.000228397 -0.000209593 -0.000079232 21 1 -0.000118589 0.000175301 -0.000056990 22 1 0.000052222 -0.000180360 0.000089366 23 6 -0.000763635 0.000121165 0.000348522 24 6 -0.000929710 -0.000875522 -0.000018388 25 6 -0.000235951 0.000774507 0.000057439 26 6 0.000265936 -0.000193328 0.000237764 27 6 0.000292371 0.000054902 0.000558235 28 1 -0.000001969 -0.000009381 -0.000168436 29 1 0.000003861 -0.000118086 -0.000089979 30 1 0.000026378 -0.000012045 -0.000115725 31 1 -0.000100362 -0.000026637 -0.000038279 32 1 0.000165393 0.000113004 0.000102957 33 8 0.000984032 0.000387892 -0.000585382 34 8 0.001099063 0.000758027 0.000512836 35 8 -0.000270106 -0.000346261 -0.000377532 36 1 0.000085889 0.000098349 0.000063753 37 8 -0.000367858 0.000148892 -0.000207912 38 1 0.000105643 -0.000163140 0.000166892 39 6 0.000519452 0.000876575 0.001070507 40 8 0.000179813 -0.000304909 0.000239034 41 8 -0.000863207 -0.000050224 -0.001797619 42 6 -0.000139478 -0.000313172 -0.000084323 43 6 -0.000017638 0.000642445 -0.000152159 44 6 0.000311220 0.000076404 -0.000154195 45 6 0.000360548 0.000258820 -0.000260443 46 6 0.000088070 -0.000667088 -0.000008449 47 1 0.000249158 0.000118006 0.000031306 48 1 -0.000044486 -0.000031188 0.000010197 49 1 -0.000108015 -0.000051722 0.000033772 50 1 0.000089552 0.000111559 -0.000072013 51 1 0.000018948 -0.000140894 0.000067567 52 8 0.000249306 -0.000153145 -0.000077069 53 8 -0.000245613 -0.000554164 0.000430655 54 8 -0.000073536 -0.000042786 0.000093416 55 1 -0.000000380 0.000014944 -0.000010278 56 8 -0.000340149 -0.000249295 0.000216976 57 1 0.000031956 0.000022444 -0.000021763 58 6 -0.000903570 -0.000582358 -0.000165659 59 8 0.000264677 0.000604702 0.000182587 60 8 0.000175661 0.000251835 -0.000124385 61 6 0.000267442 -0.000194953 0.000167711 62 1 -0.000038921 0.000100249 0.000039415 63 1 -0.000411497 0.000001746 -0.000451675 64 1 -0.000024191 0.000025440 0.000029229 65 6 0.000050205 -0.000016400 0.000045723 66 6 -0.000126698 0.000022816 -0.000069718 67 6 -0.000043140 0.000060569 -0.000062641 68 6 -0.000100290 -0.000219782 -0.000071586 69 6 0.000252996 0.000564601 -0.000510909 70 1 0.000130176 -0.000067714 0.000013548 71 1 -0.000021348 0.000043190 0.000055902 72 1 -0.000029423 0.000130179 -0.000046865 73 1 -0.000125032 -0.000036039 0.000011372 74 1 0.000036652 -0.000045100 0.000060143 75 8 0.000083012 -0.000103193 0.000028488 76 8 0.000025881 -0.000111449 0.000035987 77 1 -0.000039327 0.000084429 -0.000054574 78 8 0.000132002 0.000008906 0.000057552 79 1 -0.000052378 0.000057282 -0.000019909 80 8 -0.000444196 -0.000048797 -0.000078052 81 1 0.000104300 0.000111123 0.000306274 82 6 -0.000357942 -0.000062079 0.000498986 83 8 0.000175745 -0.000057530 -0.000108851 84 8 0.000146783 -0.000034739 -0.000201212 85 6 0.000004113 -0.000012789 -0.000039042 86 1 -0.000001110 -0.000004241 -0.000000269 87 1 0.000010087 0.000012382 -0.000000467 88 1 -0.000003057 0.000011094 0.000004531 89 6 0.000045304 -0.000053584 -0.000015732 90 1 0.000016919 -0.000006099 -0.000007366 91 1 0.000004842 -0.000051893 -0.000021384 92 1 -0.000022996 0.000035683 0.000024732 93 19 0.000161317 -0.000798458 0.000948538 ------------------------------------------------------------------- Cartesian Forces: Max 0.001797619 RMS 0.000309648 Leave Link 716 at Thu Oct 23 13:45:03 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001969110 RMS 0.000203297 Search for a local minimum. Step number 32 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20330D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 DE= -2.48D-04 DEPred=-2.36D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.39D-01 DXNew= 1.4375D+00 1.6179D+00 Trust test= 1.05D+00 RLast= 5.39D-01 DXMaxT set to 1.44D+00 ITU= 1 -1 1 1 1 1 1 1 0 1 1 0 -1 1 0 1 1 1 1 1 ITU= 1 1 0 0 -1 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00099 0.00227 0.00243 0.00358 0.00493 Eigenvalues --- 0.00519 0.00556 0.00668 0.00707 0.00876 Eigenvalues --- 0.00929 0.00999 0.01092 0.01154 0.01211 Eigenvalues --- 0.01261 0.01336 0.01374 0.01433 0.01482 Eigenvalues --- 0.01500 0.01506 0.01508 0.01514 0.01532 Eigenvalues --- 0.01563 0.01593 0.01628 0.01661 0.01701 Eigenvalues --- 0.01717 0.01757 0.01842 0.01855 0.01916 Eigenvalues --- 0.02017 0.02225 0.02234 0.02249 0.02316 Eigenvalues --- 0.02427 0.02440 0.02655 0.02774 0.02879 Eigenvalues --- 0.03114 0.03205 0.03257 0.03494 0.03664 Eigenvalues --- 0.03812 0.04046 0.04088 0.04242 0.04322 Eigenvalues --- 0.04388 0.04517 0.04536 0.04579 0.04653 Eigenvalues --- 0.04748 0.04879 0.04913 0.04945 0.04992 Eigenvalues --- 0.05024 0.05059 0.05133 0.05222 0.05279 Eigenvalues --- 0.05315 0.05472 0.05572 0.05591 0.05897 Eigenvalues --- 0.05948 0.06014 0.06117 0.06192 0.06268 Eigenvalues --- 0.06339 0.06470 0.06540 0.06592 0.06731 Eigenvalues --- 0.06794 0.06812 0.07046 0.07100 0.07169 Eigenvalues --- 0.07199 0.07292 0.07360 0.07438 0.07824 Eigenvalues --- 0.07862 0.07944 0.08176 0.08238 0.08246 Eigenvalues --- 0.08431 0.08620 0.09000 0.09175 0.09617 Eigenvalues --- 0.10224 0.10259 0.10318 0.10346 0.10367 Eigenvalues --- 0.10537 0.10782 0.10790 0.10807 0.10862 Eigenvalues --- 0.10941 0.11194 0.11425 0.11975 0.12661 Eigenvalues --- 0.13050 0.13104 0.13839 0.14133 0.14911 Eigenvalues --- 0.15355 0.15541 0.15899 0.15906 0.15930 Eigenvalues --- 0.15980 0.15987 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16018 0.16022 Eigenvalues --- 0.16026 0.16049 0.16162 0.16230 0.16404 Eigenvalues --- 0.16568 0.17004 0.17209 0.17446 0.17777 Eigenvalues --- 0.18272 0.18719 0.18956 0.19124 0.19284 Eigenvalues --- 0.19828 0.20022 0.20071 0.20557 0.21240 Eigenvalues --- 0.21659 0.21857 0.23059 0.23757 0.23875 Eigenvalues --- 0.24361 0.24483 0.24585 0.24924 0.24990 Eigenvalues --- 0.25003 0.25181 0.25343 0.25398 0.25611 Eigenvalues --- 0.25907 0.26011 0.26071 0.26316 0.26619 Eigenvalues --- 0.26810 0.26969 0.26984 0.27126 0.27313 Eigenvalues --- 0.27540 0.28068 0.28348 0.28864 0.29574 Eigenvalues --- 0.30246 0.30794 0.30941 0.31073 0.31202 Eigenvalues --- 0.31339 0.31450 0.31476 0.31487 0.31544 Eigenvalues --- 0.31572 0.31621 0.31653 0.31735 0.31755 Eigenvalues --- 0.31858 0.31906 0.31940 0.32100 0.32156 Eigenvalues --- 0.32668 0.33948 0.34134 0.34179 0.34228 Eigenvalues --- 0.34238 0.34241 0.34242 0.34246 0.34377 Eigenvalues --- 0.34451 0.34457 0.34460 0.34928 0.37691 Eigenvalues --- 0.37785 0.38996 0.39265 0.39703 0.40070 Eigenvalues --- 0.40698 0.40907 0.41077 0.41925 0.42095 Eigenvalues --- 0.42840 0.43335 0.43372 0.43519 0.43548 Eigenvalues --- 0.43678 0.44049 0.44149 0.44475 0.44746 Eigenvalues --- 0.45365 0.45670 0.45815 0.46427 0.47048 Eigenvalues --- 0.48536 0.52213 0.52592 0.53252 0.54205 Eigenvalues --- 0.55427 0.56198 0.57214 0.57738 0.58022 Eigenvalues --- 0.58074 0.58119 0.58176 0.58206 0.60056 Eigenvalues --- 0.69501 0.76823 0.92167 0.96937 0.98148 Eigenvalues --- 0.98796 1.17773 2.80899 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-3.75900393D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.03D-04 SmlDif= 1.00D-05 RMS Error= 0.4566031613D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.10006 -0.10409 -0.04440 -0.37280 0.42123 Iteration 1 RMS(Cart)= 0.01586330 RMS(Int)= 0.00035268 Iteration 2 RMS(Cart)= 0.00017879 RMS(Int)= 0.00034426 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00034426 ITry= 1 IFail=0 DXMaxC= 1.15D-01 DCOld= 1.00D+10 DXMaxT= 1.44D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53726 -0.00015 0.00023 0.00000 0.00022 2.53748 R2 2.57353 -0.00012 -0.00032 -0.00033 -0.00065 2.57288 R3 2.84024 -0.00030 -0.00053 -0.00115 -0.00168 2.83856 R4 2.89032 -0.00022 -0.00005 0.00025 0.00020 2.89051 R5 2.06375 0.00002 -0.00009 0.00010 0.00000 2.06375 R6 2.73824 0.00039 0.00065 0.00046 0.00111 2.73935 R7 2.62437 -0.00041 -0.00035 -0.00050 -0.00085 2.62351 R8 2.89233 0.00006 -0.00030 0.00018 -0.00012 2.89221 R9 2.07410 0.00012 0.00000 0.00001 0.00002 2.07411 R10 2.67138 0.00019 -0.00010 0.00041 0.00032 2.67170 R11 2.85042 0.00025 -0.00007 0.00009 0.00001 2.85043 R12 2.07612 0.00005 0.00009 0.00012 0.00021 2.07632 R13 2.70296 -0.00016 -0.00032 -0.00068 -0.00099 2.70197 R14 2.04768 0.00029 0.00009 0.00000 0.00009 2.04777 R15 2.71290 -0.00037 -0.00016 0.00014 -0.00002 2.71289 R16 1.83591 0.00004 -0.00005 0.00008 0.00003 1.83593 R17 1.83335 -0.00006 -0.00001 0.00005 0.00003 1.83338 R18 2.52373 -0.00019 -0.00028 0.00035 0.00007 2.52381 R19 2.30756 0.00005 0.00027 0.00002 0.00028 2.30784 R20 2.72765 0.00022 0.00072 0.00106 0.00178 2.72942 R21 2.06443 0.00007 -0.00004 -0.00022 -0.00026 2.06417 R22 2.06113 0.00008 0.00002 0.00004 0.00005 2.06119 R23 2.06237 -0.00013 -0.00018 -0.00009 -0.00028 2.06210 R24 2.96061 -0.00018 -0.00232 0.00104 -0.00105 2.95955 R25 2.07025 0.00015 0.00067 -0.00006 0.00060 2.07085 R26 2.67753 0.00073 0.00003 0.00206 0.00075 2.67828 R27 2.90029 -0.00002 -0.00014 0.00036 0.00022 2.90051 R28 2.92248 0.00004 0.00064 -0.00042 0.00002 2.92251 R29 2.06709 0.00005 0.00010 -0.00039 -0.00040 2.06669 R30 2.69768 0.00074 0.00015 0.00283 0.00184 2.69952 R31 2.64698 0.00104 -0.00077 0.00166 0.00050 2.64748 R32 2.92250 -0.00026 -0.00033 -0.00075 -0.00086 2.92164 R33 2.07708 0.00001 -0.00008 0.00001 -0.00006 2.07702 R34 2.67181 0.00023 0.00060 0.00079 0.00138 2.67319 R35 2.90039 -0.00002 -0.00022 -0.00081 -0.00074 2.89966 R36 2.08128 0.00011 0.00013 0.00013 0.00026 2.08154 R37 2.66989 0.00020 -0.00017 0.00029 0.00012 2.67002 R38 2.06211 0.00009 0.00005 0.00009 0.00014 2.06225 R39 5.71054 -0.00028 0.00392 -0.02028 -0.01720 5.69334 R40 2.72310 0.00012 0.00012 -0.00003 -0.00012 2.72298 R41 5.75596 0.00005 0.01828 -0.01732 0.00129 5.75725 R42 1.85360 0.00005 0.00002 0.00010 0.00012 1.85372 R43 1.83568 0.00010 0.00002 0.00023 0.00025 1.83593 R44 2.51393 -0.00042 0.00004 -0.00040 -0.00035 2.51357 R45 2.30297 -0.00161 -0.00036 -0.00144 -0.00076 2.30222 R46 2.73152 -0.00008 0.00010 -0.00008 0.00002 2.73154 R47 5.10662 0.00037 0.01019 0.01592 0.02737 5.13398 R48 2.91006 -0.00027 -0.00109 0.00013 -0.00105 2.90901 R49 2.07472 0.00016 0.00034 0.00003 0.00037 2.07509 R50 2.69804 -0.00015 -0.00009 0.00116 0.00106 2.69910 R51 2.88046 0.00024 0.00014 0.00077 0.00074 2.88120 R52 2.89721 0.00020 0.00039 -0.00034 0.00003 2.89723 R53 2.07003 0.00006 0.00004 0.00006 0.00009 2.07012 R54 2.73182 -0.00025 -0.00016 -0.00162 -0.00182 2.73000 R55 2.63908 -0.00028 -0.00012 0.00031 0.00019 2.63927 R56 2.93194 0.00024 0.00020 0.00058 0.00079 2.93273 R57 2.07834 0.00003 0.00007 -0.00002 0.00005 2.07839 R58 2.68186 -0.00011 0.00001 -0.00014 -0.00013 2.68173 R59 2.91919 0.00001 -0.00048 0.00040 -0.00004 2.91915 R60 2.07510 -0.00007 0.00000 -0.00012 -0.00012 2.07498 R61 2.69539 0.00041 -0.00001 0.00016 0.00015 2.69554 R62 2.05767 0.00002 0.00001 0.00002 0.00003 2.05770 R63 2.72362 -0.00008 0.00004 0.00021 0.00026 2.72387 R64 1.83936 0.00000 0.00000 0.00002 0.00001 1.83938 R65 1.83455 0.00000 -0.00002 0.00005 0.00003 1.83458 R66 2.55450 0.00049 -0.00037 0.00064 0.00034 2.55484 R67 2.27946 0.00009 0.00024 -0.00014 0.00010 2.27956 R68 2.73870 -0.00009 -0.00009 -0.00023 -0.00035 2.73835 R69 5.41479 -0.00002 0.00640 0.00630 0.01287 5.42766 R70 2.06021 -0.00003 0.00006 0.00004 0.00010 2.06031 R71 2.06421 0.00026 0.00014 0.00063 0.00057 2.06477 R72 2.06000 0.00003 -0.00002 0.00009 0.00007 2.06007 R73 7.04470 0.00022 -0.01607 0.00858 -0.00733 7.03736 R74 2.88989 0.00029 0.00014 0.00141 0.00155 2.89144 R75 2.08154 -0.00002 0.00005 0.00001 0.00006 2.08160 R76 2.68833 -0.00004 -0.00016 -0.00108 -0.00124 2.68710 R77 2.89068 0.00012 -0.00002 0.00047 0.00045 2.89112 R78 2.90989 0.00008 -0.00007 0.00024 0.00017 2.91006 R79 2.06838 0.00000 -0.00003 -0.00011 -0.00013 2.06825 R80 2.67516 0.00012 -0.00022 -0.00017 -0.00039 2.67477 R81 2.67267 -0.00003 0.00029 0.00030 0.00059 2.67326 R82 2.91192 0.00005 0.00011 -0.00008 0.00003 2.91195 R83 2.07037 -0.00006 0.00003 -0.00013 -0.00010 2.07027 R84 2.66372 0.00008 -0.00008 0.00007 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-0.00317 -0.00294 1.02839 D287 -1.13324 -0.00010 -0.00024 -0.00436 -0.00460 -1.13784 D288 3.10253 -0.00006 0.00015 -0.00384 -0.00368 3.09885 D289 3.09469 0.00014 0.00107 0.00057 0.00165 3.09634 D290 0.00824 -0.00009 -0.00081 -0.00084 -0.00165 0.00658 D291 1.07348 0.00000 -0.00034 -0.00184 -0.00218 1.07130 D292 -3.12525 0.00000 -0.00035 -0.00165 -0.00200 -3.12725 D293 -1.03584 -0.00001 -0.00036 -0.00179 -0.00215 -1.03799 Item Value Threshold Converged? Maximum Force 0.001969 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.114686 0.001800 NO RMS Displacement 0.015879 0.001200 NO Predicted change in Energy=-4.936853D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 13:45:03 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 -3.576335 -0.516932 1.764358 2 6 0 -4.427705 -0.917021 -0.447761 3 6 0 -5.778716 -1.197774 0.212243 4 6 0 -5.554529 -1.998994 1.496840 5 6 0 -4.456515 -1.367776 2.316078 6 1 0 -6.367311 -1.809672 -0.483316 7 1 0 -6.492379 -1.984722 2.069091 8 1 0 -4.375715 -1.618576 3.367189 9 1 0 -3.942211 -1.861595 -0.702195 10 8 0 -3.559085 -0.176868 0.446115 11 8 0 -4.651930 -0.102924 -1.549739 12 8 0 -6.436128 0.004844 0.559169 13 1 0 -6.502680 0.527668 -0.256983 14 8 0 -5.228981 -3.325852 1.075113 15 1 0 -5.107049 -3.880421 1.861777 16 6 0 -2.418865 0.123024 2.476415 17 8 0 -2.522810 0.513582 3.749337 18 8 0 -1.349336 0.274630 1.906689 19 6 0 -3.768875 0.750943 4.440078 20 1 0 -4.026206 -0.116885 5.051472 21 1 0 -3.577190 1.604889 5.091024 22 1 0 -4.577465 0.975374 3.742536 23 6 0 -2.713915 1.034843 -2.707535 24 6 0 -1.229279 -0.613814 -1.732744 25 6 0 -1.912866 -1.838101 -2.385099 26 6 0 -3.173920 -1.393801 -3.161405 27 6 0 -3.819811 -0.074037 -2.719219 28 1 0 -2.716041 1.486353 -3.706042 29 1 0 -2.202363 -2.514496 -1.568566 30 1 0 -2.801283 -1.185470 -4.176812 31 1 0 -4.538083 0.203331 -3.492572 32 1 0 -1.676181 -0.461828 -0.746217 33 8 0 -1.389373 0.565792 -2.522419 34 8 0 0.140213 -0.744332 -1.467750 35 8 0 -1.128719 -2.538780 -3.331267 36 1 0 -0.399726 -2.986471 -2.851266 37 8 0 -4.174924 -2.390654 -3.185904 38 1 0 -3.786935 -3.173640 -3.610489 39 6 0 -3.012358 2.171761 -1.720508 40 8 0 -4.154775 2.778747 -2.029841 41 8 0 -2.275608 2.507178 -0.810068 42 6 0 2.004499 0.423739 -2.475694 43 6 0 2.819060 -0.574072 -0.396859 44 6 0 3.138779 -1.749833 -1.327403 45 6 0 2.001103 -2.035958 -2.343432 46 6 0 1.086006 -0.809190 -2.552909 47 1 0 2.877631 0.234295 -3.114092 48 1 0 3.279095 -2.629181 -0.681878 49 1 0 2.496346 -2.243504 -3.301204 50 1 0 0.575651 -0.858130 -3.513546 51 1 0 2.003919 -0.849736 0.281072 52 8 0 2.423774 0.610525 -1.123156 53 8 0 3.972104 -0.257485 0.324856 54 8 0 4.306350 -1.473296 -2.085149 55 1 0 4.975719 -1.141320 -1.461323 56 8 0 1.187569 -3.138184 -1.946033 57 1 0 1.714209 -3.950373 -2.020127 58 6 0 1.367703 1.690916 -3.035477 59 8 0 1.304584 2.702582 -2.140852 60 8 0 1.016049 1.768216 -4.186779 61 6 0 0.825396 3.968128 -2.659103 62 1 0 1.225552 4.141478 -3.658358 63 1 0 -0.266629 3.957703 -2.693974 64 1 0 1.179663 4.724397 -1.958418 65 6 0 4.990963 -0.461278 2.488351 66 6 0 6.271601 1.524368 2.250713 67 6 0 5.155344 2.251557 1.478334 68 6 0 3.782621 1.653279 1.841906 69 6 0 3.811039 0.119953 1.706618 70 1 0 4.821469 -0.258746 3.557758 71 1 0 5.331613 2.089157 0.409333 72 1 0 3.551098 1.901971 2.882946 73 1 0 2.879502 -0.312257 2.088199 74 1 0 7.253402 1.816839 1.865502 75 8 0 6.222045 0.120347 2.078362 76 8 0 6.117740 1.907565 3.603730 77 1 0 6.916119 1.650373 4.092647 78 8 0 5.225150 3.643304 1.690625 79 1 0 5.329175 3.770474 2.649690 80 8 0 2.728964 2.215774 1.065479 81 1 0 2.935675 2.039676 0.126686 82 6 0 5.054454 -1.981529 2.328817 83 8 0 6.279762 -2.461836 2.534494 84 8 0 4.071558 -2.657428 2.096144 85 6 0 6.411814 -3.897402 2.459660 86 1 0 6.138646 -4.250652 1.462484 87 1 0 7.461812 -4.100453 2.665916 88 1 0 5.769143 -4.376537 3.201841 89 6 0 -4.563987 3.869489 -1.174152 90 1 0 -3.798656 4.648533 -1.161818 91 1 0 -5.488721 4.245149 -1.609575 92 1 0 -4.733628 3.501615 -0.159638 93 19 0 0.093375 1.748870 0.282553 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0769205 0.0336377 0.0324508 Leave Link 202 at Thu Oct 23 13:45:03 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9235.1380410653 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 13:45:03 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 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= 820 820 821 828 829 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 13:45:06 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 13:45:06 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_input0817-190058/Gau-87268.chk" B after Tr= -0.000975 -0.000695 0.003093 Rot= 1.000000 -0.000044 -0.000061 0.000056 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= -3495.87266602727 Leave Link 401 at Thu Oct 23 13:45:26 2014, MaxMem= 1048576000 cpu: 154.6 (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= 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= -3496.09933190360 DIIS: error= 5.21D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09933190360 IErMin= 1 ErrMin= 5.21D-04 ErrMax= 5.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-04 BMatP= 7.16D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.21D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.900 Goal= None Shift= 0.000 RMSDP=5.43D-05 MaxDP=3.02D-03 OVMax= 3.45D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.43D-05 CP: 1.00D+00 E= -3496.10063070366 Delta-E= -0.001298800060 Rises=F Damp=F DIIS: error= 7.61D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10063070366 IErMin= 2 ErrMin= 7.61D-05 ErrMax= 7.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-05 BMatP= 7.16D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-01 0.105D+01 Coeff: -0.495D-01 0.105D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=1.09D-03 DE=-1.30D-03 OVMax= 1.47D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.12D-05 CP: 1.00D+00 1.05D+00 E= -3496.10062371844 Delta-E= 0.000006985218 Rises=F Damp=F DIIS: error= 1.67D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.10063070366 IErMin= 2 ErrMin= 7.61D-05 ErrMax= 1.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-05 BMatP= 1.69D-05 IDIUse=3 WtCom= 4.37D-01 WtEn= 5.63D-01 Coeff-Com: -0.472D-01 0.659D+00 0.388D+00 Coeff-En: 0.000D+00 0.587D+00 0.413D+00 Coeff: -0.206D-01 0.619D+00 0.402D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.20D-06 MaxDP=8.26D-04 DE= 6.99D-06 OVMax= 1.32D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.30D-06 CP: 1.00D+00 1.07D+00 4.35D-01 E= -3496.10064992487 Delta-E= -0.000026206433 Rises=F Damp=F DIIS: error= 5.03D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10064992487 IErMin= 4 ErrMin= 5.03D-05 ErrMax= 5.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-06 BMatP= 1.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-01 0.215D+00 0.249D+00 0.554D+00 Coeff: -0.186D-01 0.215D+00 0.249D+00 0.554D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=2.18D-04 DE=-2.62D-05 OVMax= 3.64D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.37D-06 CP: 1.00D+00 1.08D+00 4.91D-01 6.10D-01 E= -3496.10065209106 Delta-E= -0.000002166185 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10065209106 IErMin= 5 ErrMin= 1.08D-05 ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-07 BMatP= 3.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.609D-02 0.600D-01 0.111D+00 0.345D+00 0.490D+00 Coeff: -0.609D-02 0.600D-01 0.111D+00 0.345D+00 0.490D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.79D-07 MaxDP=6.86D-05 DE=-2.17D-06 OVMax= 6.31D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.71D-07 CP: 1.00D+00 1.08D+00 5.06D-01 6.92D-01 6.59D-01 E= -3496.10065236281 Delta-E= -0.000000271750 Rises=F Damp=F DIIS: error= 2.35D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10065236281 IErMin= 6 ErrMin= 2.35D-06 ErrMax= 2.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-08 BMatP= 3.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.851D-03 0.383D-02 0.256D-01 0.105D+00 0.231D+00 0.636D+00 Coeff: -0.851D-03 0.383D-02 0.256D-01 0.105D+00 0.231D+00 0.636D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.79D-07 MaxDP=1.91D-05 DE=-2.72D-07 OVMax= 1.76D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.26D-07 CP: 1.00D+00 1.08D+00 5.10D-01 7.07D-01 6.82D-01 CP: 7.24D-01 E= -3496.10065237422 Delta-E= -0.000000011411 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10065237422 IErMin= 7 ErrMin= 1.15D-06 ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-09 BMatP= 1.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-03-0.572D-02 0.877D-03 0.171D-01 0.706D-01 0.353D+00 Coeff-Com: 0.564D+00 Coeff: 0.269D-03-0.572D-02 0.877D-03 0.171D-01 0.706D-01 0.353D+00 Coeff: 0.564D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.00D-08 MaxDP=9.57D-06 DE=-1.14D-08 OVMax= 9.94D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.73D-08 CP: 1.00D+00 1.08D+00 5.10D-01 7.08D-01 6.96D-01 CP: 7.83D-01 6.67D-01 E= -3496.10065237604 Delta-E= -0.000000001821 Rises=F Damp=F DIIS: error= 6.41D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.10065237604 IErMin= 8 ErrMin= 6.41D-07 ErrMax= 6.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-10 BMatP= 2.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-03-0.413D-02-0.206D-02 0.118D-03 0.217D-01 0.161D+00 Coeff-Com: 0.360D+00 0.464D+00 Coeff: 0.260D-03-0.413D-02-0.206D-02 0.118D-03 0.217D-01 0.161D+00 Coeff: 0.360D+00 0.464D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.71D-08 MaxDP=4.57D-06 DE=-1.82D-09 OVMax= 4.50D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.87D-08 CP: 1.00D+00 1.08D+00 5.10D-01 7.09D-01 6.99D-01 CP: 7.96D-01 7.19D-01 6.33D-01 E= -3496.10065237646 Delta-E= -0.000000000418 Rises=F Damp=F DIIS: error= 1.63D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.10065237646 IErMin= 9 ErrMin= 1.63D-07 ErrMax= 1.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-11 BMatP= 5.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-03-0.138D-02-0.130D-02-0.285D-02 0.138D-03 0.317D-01 Coeff-Com: 0.112D+00 0.274D+00 0.588D+00 Coeff: 0.102D-03-0.138D-02-0.130D-02-0.285D-02 0.138D-03 0.317D-01 Coeff: 0.112D+00 0.274D+00 0.588D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.22D-09 MaxDP=8.88D-07 DE=-4.18D-10 OVMax= 1.24D-06 SCF Done: E(RB3LYP) = -3496.10065238 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0075 KE= 3.470071434447D+03 PE=-2.664279554199D+04 EE= 1.044148541411D+04 Leave Link 502 at Thu Oct 23 13:49:46 2014, MaxMem= 1048576000 cpu: 2074.1 (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 13:49:46 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 13:49:46 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 13:51:15 2014, MaxMem= 1048576000 cpu: 707.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.63519052D-01 4.40038037D-02 1.67707811D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000474968 -0.000079583 0.000173583 2 6 -0.000225936 -0.000410804 -0.000498507 3 6 0.000210932 0.000098154 0.000055148 4 6 0.000138326 0.000121949 -0.000169081 5 6 0.000304046 0.000061114 -0.000073876 6 1 -0.000028525 -0.000032175 -0.000144548 7 1 -0.000088819 -0.000022381 -0.000089805 8 1 -0.000002686 0.000121554 0.000352687 9 1 0.000001988 0.000066179 0.000195909 10 8 0.000284831 0.000457935 -0.000116533 11 8 -0.000227856 0.000390889 0.000017991 12 8 0.000028358 -0.000031909 -0.000012426 13 1 -0.000052371 -0.000007569 0.000021665 14 8 -0.000010629 -0.000104556 0.000096886 15 1 0.000019159 0.000063665 -0.000065400 16 6 0.000730926 -0.000288166 0.000536812 17 8 -0.000263946 -0.000532073 -0.000038159 18 8 -0.000335841 0.000071845 -0.000157392 19 6 0.000005384 0.000510160 -0.000332219 20 1 0.000134290 -0.000219498 -0.000030949 21 1 -0.000117337 0.000145915 -0.000055252 22 1 -0.000034686 -0.000126245 0.000150500 23 6 -0.000918429 0.000356721 0.000184614 24 6 -0.000414919 -0.000058058 -0.000207442 25 6 0.000228856 0.000270311 -0.000292054 26 6 0.000182010 -0.000133133 0.000032690 27 6 0.000292348 0.000153045 0.000467356 28 1 0.000075635 -0.000021094 -0.000085156 29 1 0.000031617 -0.000082705 -0.000061154 30 1 0.000013058 0.000020062 -0.000093962 31 1 -0.000006085 0.000018903 -0.000071819 32 1 -0.000102621 0.000272137 0.000205103 33 8 0.000684486 -0.000547972 -0.000559428 34 8 0.000808104 0.000512267 0.000754085 35 8 -0.000294371 -0.000180662 -0.000048454 36 1 0.000119997 0.000189063 0.000019691 37 8 -0.000120624 0.000036366 -0.000021025 38 1 0.000034551 -0.000053353 0.000052214 39 6 0.000209846 -0.000173540 0.001298555 40 8 0.000232658 -0.000187466 0.000028968 41 8 -0.000409136 0.000273690 -0.001277095 42 6 -0.000110781 -0.000267246 0.000300158 43 6 0.000006133 0.000299181 0.000069133 44 6 0.000237672 -0.000071148 -0.000187145 45 6 0.000190685 0.000448760 -0.000008002 46 6 -0.000003413 -0.000428875 -0.000320779 47 1 0.000064513 0.000052739 -0.000028869 48 1 -0.000021950 -0.000032995 0.000051326 49 1 0.000019062 -0.000046567 0.000082968 50 1 -0.000041887 0.000104615 -0.000043498 51 1 -0.000102211 -0.000095099 0.000014380 52 8 -0.000011119 -0.000017789 -0.000270525 53 8 -0.000178773 -0.000271615 0.000241078 54 8 -0.000206550 0.000043090 0.000096825 55 1 0.000017854 -0.000003549 -0.000036394 56 8 -0.000252933 -0.000453004 0.000039628 57 1 0.000057731 0.000017480 -0.000006790 58 6 0.000253692 -0.000033738 -0.000427307 59 8 -0.000223310 0.000417398 0.000136697 60 8 -0.000110576 -0.000021756 0.000090953 61 6 0.000056361 0.000023068 0.000051731 62 1 0.000037922 0.000037135 0.000040273 63 1 -0.000212700 -0.000074980 -0.000318993 64 1 -0.000034819 -0.000037451 0.000041581 65 6 -0.000256026 -0.000088975 0.000181566 66 6 -0.000074279 0.000026528 0.000208758 67 6 -0.000043038 0.000005716 -0.000079804 68 6 0.000032696 -0.000000824 0.000111352 69 6 0.000318953 0.000064764 -0.000380129 70 1 0.000043252 -0.000046916 -0.000016467 71 1 0.000022884 0.000002474 0.000020822 72 1 0.000029542 0.000077855 -0.000000739 73 1 -0.000138875 -0.000035616 0.000067548 74 1 0.000029891 0.000016745 0.000009044 75 8 0.000242979 -0.000028126 -0.000236788 76 8 0.000030566 -0.000032095 -0.000070960 77 1 -0.000051686 0.000054199 -0.000054226 78 8 0.000047485 0.000009832 0.000054940 79 1 -0.000006606 0.000023925 -0.000025334 80 8 -0.000182980 -0.000200699 -0.000194568 81 1 -0.000021331 0.000129176 0.000181872 82 6 -0.000434571 -0.000075150 0.000089696 83 8 0.000278776 -0.000103142 0.000002567 84 8 0.000097907 0.000075816 -0.000088820 85 6 -0.000030687 0.000127297 0.000007373 86 1 -0.000006983 -0.000004874 -0.000009363 87 1 0.000011607 0.000009245 0.000003413 88 1 -0.000004320 -0.000016627 -0.000002052 89 6 -0.000005301 0.000001037 -0.000040814 90 1 0.000013764 -0.000017349 0.000001276 91 1 -0.000004640 -0.000015097 0.000009053 92 1 0.000006880 0.000007459 -0.000004547 93 19 -0.000018085 -0.000473209 0.000504180 ------------------------------------------------------------------- Cartesian Forces: Max 0.001298555 RMS 0.000238513 Leave Link 716 at Thu Oct 23 13:51:15 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001086056 RMS 0.000120976 Search for a local minimum. Step number 33 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12098D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 DE= -6.66D-05 DEPred=-4.94D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 2.4175D+00 4.6866D-01 Trust test= 1.35D+00 RLast= 1.56D-01 DXMaxT set to 1.44D+00 ITU= 1 1 -1 1 1 1 1 1 1 0 1 1 0 -1 1 0 1 1 1 1 ITU= 1 1 1 0 0 -1 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00091 0.00222 0.00238 0.00365 0.00487 Eigenvalues --- 0.00526 0.00558 0.00596 0.00705 0.00813 Eigenvalues --- 0.00931 0.00977 0.01028 0.01157 0.01183 Eigenvalues --- 0.01320 0.01367 0.01386 0.01441 0.01479 Eigenvalues --- 0.01501 0.01507 0.01508 0.01513 0.01539 Eigenvalues --- 0.01563 0.01583 0.01627 0.01660 0.01708 Eigenvalues --- 0.01727 0.01786 0.01842 0.01854 0.01937 Eigenvalues --- 0.02051 0.02227 0.02230 0.02251 0.02319 Eigenvalues --- 0.02402 0.02445 0.02642 0.02773 0.02899 Eigenvalues --- 0.03101 0.03223 0.03262 0.03489 0.03700 Eigenvalues --- 0.03807 0.04045 0.04100 0.04235 0.04321 Eigenvalues --- 0.04385 0.04512 0.04528 0.04569 0.04658 Eigenvalues --- 0.04747 0.04862 0.04922 0.04941 0.04973 Eigenvalues --- 0.05030 0.05101 0.05147 0.05218 0.05280 Eigenvalues --- 0.05316 0.05472 0.05548 0.05599 0.05866 Eigenvalues --- 0.05961 0.06016 0.06116 0.06191 0.06287 Eigenvalues --- 0.06337 0.06468 0.06536 0.06584 0.06729 Eigenvalues --- 0.06759 0.06809 0.07047 0.07113 0.07138 Eigenvalues --- 0.07196 0.07282 0.07352 0.07426 0.07829 Eigenvalues --- 0.07870 0.07910 0.08177 0.08209 0.08239 Eigenvalues --- 0.08383 0.08603 0.08994 0.09181 0.09603 Eigenvalues --- 0.10119 0.10254 0.10319 0.10341 0.10361 Eigenvalues --- 0.10493 0.10784 0.10795 0.10806 0.10829 Eigenvalues --- 0.10912 0.11053 0.11475 0.11936 0.12684 Eigenvalues --- 0.12952 0.13092 0.13869 0.14164 0.14911 Eigenvalues --- 0.15406 0.15551 0.15888 0.15913 0.15947 Eigenvalues --- 0.15975 0.15995 0.15995 0.15997 0.16000 Eigenvalues --- 0.16001 0.16002 0.16009 0.16019 0.16024 Eigenvalues --- 0.16032 0.16044 0.16185 0.16236 0.16457 Eigenvalues --- 0.16516 0.16989 0.17183 0.17458 0.17786 Eigenvalues --- 0.18221 0.18744 0.18946 0.19171 0.19297 Eigenvalues --- 0.19832 0.20028 0.20075 0.20542 0.21289 Eigenvalues --- 0.21687 0.21849 0.23068 0.23814 0.23884 Eigenvalues --- 0.24409 0.24426 0.24612 0.24926 0.24989 Eigenvalues --- 0.25004 0.25154 0.25263 0.25416 0.25603 Eigenvalues --- 0.25875 0.26026 0.26211 0.26308 0.26622 Eigenvalues --- 0.26785 0.26864 0.26987 0.27202 0.27424 Eigenvalues --- 0.27544 0.28347 0.28670 0.28977 0.29660 Eigenvalues --- 0.30249 0.30816 0.30943 0.31042 0.31201 Eigenvalues --- 0.31337 0.31440 0.31471 0.31484 0.31557 Eigenvalues --- 0.31594 0.31626 0.31666 0.31722 0.31772 Eigenvalues --- 0.31858 0.31907 0.31935 0.32096 0.32125 Eigenvalues --- 0.32711 0.33951 0.34132 0.34228 0.34228 Eigenvalues --- 0.34238 0.34241 0.34242 0.34246 0.34378 Eigenvalues --- 0.34446 0.34456 0.34460 0.34884 0.37545 Eigenvalues --- 0.37708 0.39102 0.39307 0.39597 0.40018 Eigenvalues --- 0.40836 0.41089 0.41299 0.41924 0.42174 Eigenvalues --- 0.42844 0.43336 0.43374 0.43545 0.43553 Eigenvalues --- 0.43698 0.44051 0.44161 0.44698 0.44762 Eigenvalues --- 0.45397 0.45724 0.45775 0.46533 0.47193 Eigenvalues --- 0.48519 0.51963 0.52378 0.53107 0.54206 Eigenvalues --- 0.55441 0.56135 0.57221 0.57739 0.58024 Eigenvalues --- 0.58072 0.58118 0.58181 0.58207 0.60042 Eigenvalues --- 0.68931 0.76639 0.90664 0.96943 0.98164 Eigenvalues --- 0.98792 1.15991 2.84939 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-2.21321808D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.72D-04 SmlDif= 1.00D-05 RMS Error= 0.5479113399D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.33741 0.22094 -0.46483 -0.17612 0.08259 Iteration 1 RMS(Cart)= 0.01876490 RMS(Int)= 0.00027889 Iteration 2 RMS(Cart)= 0.00049913 RMS(Int)= 0.00019842 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00019842 ITry= 1 IFail=0 DXMaxC= 1.25D-01 DCOld= 1.00D+10 DXMaxT= 1.44D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53748 -0.00030 0.00043 -0.00023 0.00020 2.53768 R2 2.57288 0.00043 -0.00106 0.00043 -0.00063 2.57225 R3 2.83856 -0.00004 -0.00090 -0.00036 -0.00126 2.83730 R4 2.89051 -0.00024 0.00026 -0.00050 -0.00024 2.89028 R5 2.06375 -0.00010 -0.00001 -0.00022 -0.00023 2.06352 R6 2.73935 0.00040 0.00023 0.00120 0.00143 2.74078 R7 2.62351 -0.00003 -0.00052 -0.00028 -0.00080 2.62271 R8 2.89221 -0.00005 -0.00005 -0.00037 -0.00043 2.89178 R9 2.07411 0.00012 -0.00012 0.00032 0.00020 2.07431 R10 2.67170 -0.00002 0.00018 0.00013 0.00031 2.67201 R11 2.85043 0.00006 0.00006 0.00015 0.00021 2.85064 R12 2.07632 0.00003 0.00014 0.00022 0.00037 2.07669 R13 2.70197 0.00003 -0.00069 -0.00047 -0.00115 2.70082 R14 2.04777 0.00032 -0.00025 0.00060 0.00035 2.04813 R15 2.71289 -0.00013 0.00044 -0.00034 0.00010 2.71299 R16 1.83593 -0.00002 0.00003 -0.00002 0.00001 1.83594 R17 1.83338 -0.00008 0.00006 -0.00012 -0.00007 1.83331 R18 2.52381 -0.00033 0.00035 -0.00022 0.00013 2.52394 R19 2.30784 -0.00021 0.00026 -0.00004 0.00022 2.30806 R20 2.72942 -0.00007 0.00080 0.00043 0.00123 2.73065 R21 2.06417 0.00012 -0.00019 0.00019 -0.00001 2.06416 R22 2.06119 0.00006 -0.00005 0.00014 0.00008 2.06127 R23 2.06210 -0.00010 -0.00006 -0.00032 -0.00037 2.06173 R24 2.95955 -0.00053 0.00291 -0.00007 0.00279 2.96234 R25 2.07085 0.00007 -0.00036 -0.00009 -0.00045 2.07040 R26 2.67828 0.00046 0.00180 0.00058 0.00316 2.68143 R27 2.90051 -0.00014 0.00105 -0.00090 0.00005 2.90056 R28 2.92251 -0.00007 -0.00203 -0.00078 -0.00272 2.91978 R29 2.06669 0.00026 0.00005 0.00047 0.00067 2.06736 R30 2.69952 -0.00011 0.00136 0.00050 0.00242 2.70195 R31 2.64748 0.00038 0.00124 0.00190 0.00333 2.65082 R32 2.92164 -0.00007 -0.00087 -0.00011 -0.00103 2.92061 R33 2.07702 0.00000 -0.00023 0.00008 -0.00015 2.07687 R34 2.67319 -0.00008 0.00111 0.00013 0.00125 2.67444 R35 2.89966 0.00020 -0.00077 0.00063 -0.00026 2.89940 R36 2.08154 0.00009 0.00010 0.00015 0.00025 2.08179 R37 2.67002 0.00008 -0.00017 0.00026 0.00010 2.67011 R38 2.06225 0.00006 -0.00013 0.00024 0.00011 2.06236 R39 5.69334 -0.00025 -0.02746 -0.02791 -0.05478 5.63856 R40 2.72298 0.00008 -0.00048 0.00041 0.00008 2.72306 R41 5.75725 0.00010 -0.04281 -0.03070 -0.07365 5.68360 R42 1.85372 0.00001 -0.00004 0.00002 -0.00002 1.85370 R43 1.83593 0.00003 0.00013 0.00018 0.00032 1.83624 R44 2.51357 -0.00030 -0.00015 -0.00065 -0.00080 2.51277 R45 2.30222 -0.00109 -0.00168 -0.00040 -0.00281 2.29941 R46 2.73154 -0.00005 -0.00009 -0.00016 -0.00025 2.73129 R47 5.13398 0.00010 -0.00775 -0.00421 -0.01277 5.12122 R48 2.90901 -0.00019 -0.00016 -0.00028 -0.00042 2.90860 R49 2.07509 0.00006 -0.00032 -0.00003 -0.00035 2.07474 R50 2.69910 -0.00025 0.00158 0.00074 0.00233 2.70143 R51 2.88120 0.00023 0.00024 0.00104 0.00136 2.88256 R52 2.89723 0.00001 -0.00114 -0.00032 -0.00146 2.89577 R53 2.07012 0.00011 0.00037 0.00050 0.00087 2.07099 R54 2.73000 0.00003 -0.00176 -0.00097 -0.00271 2.72729 R55 2.63927 -0.00025 0.00050 -0.00021 0.00029 2.63956 R56 2.93273 -0.00014 -0.00058 -0.00087 -0.00146 2.93127 R57 2.07839 0.00005 0.00010 0.00018 0.00028 2.07867 R58 2.68173 -0.00018 -0.00002 -0.00058 -0.00060 2.68113 R59 2.91915 0.00003 0.00166 0.00104 0.00268 2.92183 R60 2.07498 -0.00006 0.00008 -0.00015 -0.00007 2.07490 R61 2.69554 0.00046 -0.00022 0.00098 0.00076 2.69630 R62 2.05770 0.00005 0.00003 0.00021 0.00023 2.05794 R63 2.72387 -0.00024 0.00025 -0.00054 -0.00028 2.72359 R64 1.83938 -0.00001 0.00002 -0.00003 -0.00001 1.83937 R65 1.83458 0.00002 0.00009 0.00013 0.00022 1.83480 R66 2.55484 0.00036 0.00028 0.00115 0.00135 2.55619 R67 2.27956 -0.00005 -0.00034 -0.00021 -0.00055 2.27901 R68 2.73835 -0.00006 -0.00037 0.00004 -0.00030 2.73805 R69 5.42766 0.00003 -0.00758 0.00902 0.00134 5.42900 R70 2.06031 -0.00002 0.00010 0.00000 0.00010 2.06040 R71 2.06477 0.00011 0.00071 0.00004 0.00090 2.06568 R72 2.06007 -0.00001 0.00005 -0.00002 0.00003 2.06010 R73 7.03736 0.00017 0.02888 0.02088 0.04964 7.08700 R74 2.89144 -0.00007 0.00064 0.00067 0.00131 2.89275 R75 2.08160 -0.00003 0.00015 -0.00010 0.00005 2.08165 R76 2.68710 0.00024 -0.00106 -0.00005 -0.00111 2.68598 R77 2.89112 -0.00003 0.00001 0.00028 0.00030 2.89142 R78 2.91006 0.00002 -0.00016 0.00017 0.00001 2.91007 R79 2.06825 0.00003 -0.00012 0.00005 -0.00006 2.06818 R80 2.67477 0.00016 -0.00040 0.00004 -0.00036 2.67441 R81 2.67326 -0.00012 0.00045 0.00018 0.00063 2.67389 R82 2.91195 0.00003 -0.00005 -0.00007 -0.00011 2.91184 R83 2.07027 -0.00001 0.00001 0.00003 0.00004 2.07031 R84 2.66371 0.00004 -0.00016 0.00000 -0.00016 2.66355 R85 2.90932 -0.00002 -0.00047 -0.00067 -0.00114 2.90818 R86 2.06941 0.00001 0.00003 0.00005 0.00009 2.06950 R87 2.69207 0.00013 0.00010 -0.00003 0.00007 2.69214 R88 2.07024 0.00015 -0.00018 0.00047 0.00029 2.07052 R89 1.83469 -0.00009 0.00003 -0.00012 -0.00009 1.83459 R90 1.83877 -0.00003 0.00002 -0.00003 -0.00001 1.83876 R91 1.84679 -0.00020 0.00010 -0.00030 -0.00019 1.84660 R92 2.51722 0.00023 -0.00042 0.00013 -0.00028 2.51694 R93 2.29667 -0.00011 0.00013 -0.00001 0.00012 2.29679 R94 2.72795 -0.00012 0.00033 -0.00008 0.00025 2.72820 R95 2.06471 0.00001 -0.00004 0.00000 -0.00004 2.06467 R96 2.05821 0.00001 -0.00003 0.00001 -0.00001 2.05820 R97 2.06442 0.00001 -0.00004 0.00000 -0.00004 2.06438 R98 2.06386 0.00000 0.00000 0.00001 0.00001 2.06388 R99 2.05785 0.00000 0.00003 -0.00003 0.00000 2.05785 R100 2.06435 -0.00001 0.00006 -0.00002 0.00003 2.06438 A1 2.17050 0.00022 -0.00025 0.00063 0.00037 2.17087 A2 2.18988 -0.00043 0.00026 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-1.08532 D286 1.02839 -0.00006 -0.00166 -0.00556 -0.00722 1.02117 D287 -1.13784 -0.00006 -0.00258 -0.00522 -0.00780 -1.14564 D288 3.09885 -0.00004 -0.00188 -0.00529 -0.00718 3.09167 D289 3.09634 0.00006 -0.00018 0.00141 0.00124 3.09758 D290 0.00658 -0.00003 -0.00107 -0.00112 -0.00219 0.00439 D291 1.07130 0.00000 -0.00103 -0.00152 -0.00255 1.06875 D292 -3.12725 0.00000 -0.00098 -0.00146 -0.00244 -3.12969 D293 -1.03799 0.00000 -0.00103 -0.00157 -0.00260 -1.04058 Item Value Threshold Converged? Maximum Force 0.001086 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.125119 0.001800 NO RMS Displacement 0.018623 0.001200 NO Predicted change in Energy=-8.504718D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 13:51:16 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 -3.570311 -0.519899 1.755414 2 6 0 -4.430707 -0.919670 -0.453325 3 6 0 -5.780519 -1.193882 0.211573 4 6 0 -5.556690 -1.993012 1.497266 5 6 0 -4.451964 -1.366622 2.311372 6 1 0 -6.373874 -1.804818 -0.480949 7 1 0 -6.492643 -1.969432 2.072677 8 1 0 -4.367246 -1.618565 3.362093 9 1 0 -3.947714 -1.865470 -0.707440 10 8 0 -3.556674 -0.180491 0.437304 11 8 0 -4.656542 -0.107769 -1.556059 12 8 0 -6.431851 0.012533 0.557450 13 1 0 -6.500339 0.532936 -0.260095 14 8 0 -5.242705 -3.323092 1.079003 15 1 0 -5.114893 -3.874541 1.866884 16 6 0 -2.409287 0.116075 2.463839 17 8 0 -2.507155 0.503047 3.738410 18 8 0 -1.342161 0.269046 1.889734 19 6 0 -3.750037 0.750731 4.432607 20 1 0 -4.005939 -0.111687 5.052193 21 1 0 -3.553007 1.609864 5.075151 22 1 0 -4.560895 0.970825 3.736625 23 6 0 -2.729081 1.033743 -2.731080 24 6 0 -1.230680 -0.588898 -1.759226 25 6 0 -1.907118 -1.829146 -2.384921 26 6 0 -3.173991 -1.402472 -3.160559 27 6 0 -3.828471 -0.083715 -2.728583 28 1 0 -2.757302 1.495159 -3.724387 29 1 0 -2.185538 -2.495498 -1.556472 30 1 0 -2.805968 -1.200709 -4.179115 31 1 0 -4.551665 0.181046 -3.501849 32 1 0 -1.682553 -0.411066 -0.778911 33 8 0 -1.397839 0.563709 -2.588629 34 8 0 0.139168 -0.705720 -1.480687 35 8 0 -1.125290 -2.539267 -3.326947 36 1 0 -0.394934 -2.979147 -2.841846 37 8 0 -4.167156 -2.407418 -3.173719 38 1 0 -3.767276 -3.196664 -3.575446 39 6 0 -3.013195 2.157210 -1.724575 40 8 0 -4.158959 2.768644 -2.010030 41 8 0 -2.264141 2.480050 -0.821646 42 6 0 2.020644 0.427106 -2.484419 43 6 0 2.820333 -0.567936 -0.397834 44 6 0 3.136091 -1.748653 -1.322164 45 6 0 1.994270 -2.033762 -2.332635 46 6 0 1.092197 -0.798318 -2.557525 47 1 0 2.893651 0.230669 -3.120556 48 1 0 3.274786 -2.626120 -0.673484 49 1 0 2.484671 -2.260117 -3.288592 50 1 0 0.588026 -0.850197 -3.521409 51 1 0 1.999014 -0.836443 0.276248 52 8 0 2.440660 0.615750 -1.131064 53 8 0 3.971847 -0.260507 0.330550 54 8 0 4.302543 -1.479521 -2.083692 55 1 0 4.973425 -1.143546 -1.463648 56 8 0 1.170260 -3.122190 -1.917730 57 1 0 1.692405 -3.939018 -1.971300 58 6 0 1.391232 1.697671 -3.046833 59 8 0 1.310069 2.704137 -2.146739 60 8 0 1.047576 1.777977 -4.200040 61 6 0 0.827302 3.967427 -2.666727 62 1 0 1.256760 4.159446 -3.650338 63 1 0 -0.263070 3.940883 -2.739326 64 1 0 1.146678 4.720859 -1.946464 65 6 0 4.983581 -0.460493 2.496843 66 6 0 6.265992 1.523967 2.260390 67 6 0 5.153103 2.250788 1.482810 68 6 0 3.779075 1.654291 1.844121 69 6 0 3.806231 0.121409 1.710387 70 1 0 4.810070 -0.258057 3.565652 71 1 0 5.332218 2.086002 0.414626 72 1 0 3.545932 1.903571 2.884707 73 1 0 2.873473 -0.310171 2.090127 74 1 0 7.249524 1.814845 1.878498 75 8 0 6.216118 0.119751 2.091333 76 8 0 6.107367 1.910576 3.612234 77 1 0 6.905025 1.656689 4.103950 78 8 0 5.223942 3.642844 1.692157 79 1 0 5.323263 3.772288 2.651411 80 8 0 2.727129 2.217727 1.065990 81 1 0 2.938476 2.047033 0.127337 82 6 0 5.043727 -1.981072 2.337622 83 8 0 6.271562 -2.463253 2.521732 84 8 0 4.056154 -2.655150 2.119592 85 6 0 6.399948 -3.899128 2.443910 86 1 0 6.106440 -4.251660 1.452299 87 1 0 7.453567 -4.103501 2.629303 88 1 0 5.771461 -4.377333 3.198700 89 6 0 -4.555248 3.848319 -1.134671 90 1 0 -3.788376 4.625841 -1.121560 91 1 0 -5.484636 4.231261 -1.553528 92 1 0 -4.713006 3.467284 -0.123082 93 19 0 0.100927 1.737210 0.273302 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0769930 0.0336906 0.0324647 Leave Link 202 at Thu Oct 23 13:51:16 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9238.3919439280 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 13:51:16 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 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= 820 820 821 826 834 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 13:51:19 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 13:51:19 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_input0817-190058/Gau-87268.chk" B after Tr= 0.001094 -0.000865 -0.003841 Rot= 1.000000 0.000067 0.000254 0.000006 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= -3495.87250569813 Leave Link 401 at Thu Oct 23 13:51:38 2014, MaxMem= 1048576000 cpu: 154.3 (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= 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= -3496.09725191234 DIIS: error= 7.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.09725191234 IErMin= 1 ErrMin= 7.17D-04 ErrMax= 7.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-03 BMatP= 1.85D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.899 Goal= None Shift= 0.000 RMSDP=8.95D-05 MaxDP=7.62D-03 OVMax= 6.71D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.95D-05 CP: 1.00D+00 E= -3496.10064916283 Delta-E= -0.003397250495 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10064916283 IErMin= 2 ErrMin= 1.54D-04 ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-05 BMatP= 1.85D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: -0.413D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.413D-01 0.104D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.15D-05 MaxDP=1.84D-03 DE=-3.40D-03 OVMax= 2.75D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.11D-05 CP: 1.00D+00 1.05D+00 E= -3496.10060730633 Delta-E= 0.000041856500 Rises=F Damp=F DIIS: error= 3.39D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.10064916283 IErMin= 2 ErrMin= 1.54D-04 ErrMax= 3.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-04 BMatP= 5.40D-05 IDIUse=3 WtCom= 3.52D-01 WtEn= 6.48D-01 Coeff-Com: -0.494D-01 0.670D+00 0.379D+00 Coeff-En: 0.000D+00 0.640D+00 0.360D+00 Coeff: -0.174D-01 0.651D+00 0.366D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=1.20D-03 DE= 4.19D-05 OVMax= 2.22D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.84D-06 CP: 1.00D+00 1.07D+00 4.25D-01 E= -3496.10070794183 Delta-E= -0.000100635492 Rises=F Damp=F DIIS: error= 5.63D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10070794183 IErMin= 4 ErrMin= 5.63D-05 ErrMax= 5.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-06 BMatP= 5.40D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-01 0.234D+00 0.196D+00 0.591D+00 Coeff: -0.206D-01 0.234D+00 0.196D+00 0.591D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.92D-06 MaxDP=3.29D-04 DE=-1.01D-04 OVMax= 4.85D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.35D-06 CP: 1.00D+00 1.08D+00 4.50D-01 6.82D-01 E= -3496.10071042077 Delta-E= -0.000002478941 Rises=F Damp=F DIIS: error= 2.42D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10071042077 IErMin= 5 ErrMin= 2.42D-05 ErrMax= 2.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-06 BMatP= 4.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.690D-02 0.663D-01 0.803D-01 0.405D+00 0.455D+00 Coeff: -0.690D-02 0.663D-01 0.803D-01 0.405D+00 0.455D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=1.29D-04 DE=-2.48D-06 OVMax= 1.67D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.65D-07 CP: 1.00D+00 1.08D+00 4.59D-01 7.92D-01 5.94D-01 E= -3496.10071156956 Delta-E= -0.000001148790 Rises=F Damp=F DIIS: error= 3.35D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10071156956 IErMin= 6 ErrMin= 3.35D-06 ErrMax= 3.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-08 BMatP= 1.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-02 0.817D-02 0.193D-01 0.133D+00 0.210D+00 0.631D+00 Coeff: -0.128D-02 0.817D-02 0.193D-01 0.133D+00 0.210D+00 0.631D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.12D-07 MaxDP=2.61D-05 DE=-1.15D-06 OVMax= 3.65D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.01D-07 CP: 1.00D+00 1.08D+00 4.64D-01 8.03D-01 6.23D-01 CP: 7.05D-01 E= -3496.10071160034 Delta-E= -0.000000030777 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10071160034 IErMin= 7 ErrMin= 1.19D-06 ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-09 BMatP= 4.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-03-0.400D-02 0.667D-03 0.237D-01 0.597D-01 0.336D+00 Coeff-Com: 0.584D+00 Coeff: 0.122D-03-0.400D-02 0.667D-03 0.237D-01 0.597D-01 0.336D+00 Coeff: 0.584D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=1.30D-05 DE=-3.08D-08 OVMax= 1.97D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.45D-08 CP: 1.00D+00 1.08D+00 4.63D-01 8.06D-01 6.32D-01 CP: 7.62D-01 6.71D-01 E= -3496.10071160474 Delta-E= -0.000000004404 Rises=F Damp=F DIIS: error= 8.83D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.10071160474 IErMin= 8 ErrMin= 8.83D-07 ErrMax= 8.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-09 BMatP= 6.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-03-0.357D-02-0.165D-02 0.140D-02 0.170D-01 0.153D+00 Coeff-Com: 0.380D+00 0.453D+00 Coeff: 0.214D-03-0.357D-02-0.165D-02 0.140D-02 0.170D-01 0.153D+00 Coeff: 0.380D+00 0.453D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.22D-08 MaxDP=6.34D-06 DE=-4.40D-09 OVMax= 9.29D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.76D-08 CP: 1.00D+00 1.08D+00 4.63D-01 8.06D-01 6.34D-01 CP: 7.74D-01 7.23D-01 6.19D-01 E= -3496.10071160580 Delta-E= -0.000000001057 Rises=F Damp=F DIIS: error= 1.79D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.10071160580 IErMin= 9 ErrMin= 1.79D-07 ErrMax= 1.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 1.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-03-0.144D-02-0.983D-03-0.233D-02 0.160D-02 0.417D-01 Coeff-Com: 0.136D+00 0.251D+00 0.574D+00 Coeff: 0.101D-03-0.144D-02-0.983D-03-0.233D-02 0.160D-02 0.417D-01 Coeff: 0.136D+00 0.251D+00 0.574D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=1.67D-06 DE=-1.06D-09 OVMax= 2.43D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 1.00D+00 1.08D+00 4.63D-01 8.06D-01 6.34D-01 CP: 7.77D-01 7.34D-01 6.62D-01 7.76D-01 E= -3496.10071160611 Delta-E= -0.000000000317 Rises=F Damp=F DIIS: error= 6.79D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.10071160611 IErMin=10 ErrMin= 6.79D-08 ErrMax= 6.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-11 BMatP= 1.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-04-0.145D-03-0.231D-03-0.145D-02-0.195D-02-0.325D-02 Coeff-Com: 0.882D-02 0.595D-01 0.323D+00 0.616D+00 Coeff: 0.174D-04-0.145D-03-0.231D-03-0.145D-02-0.195D-02-0.325D-02 Coeff: 0.882D-02 0.595D-01 0.323D+00 0.616D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.39D-09 MaxDP=5.51D-07 DE=-3.17D-10 OVMax= 7.23D-07 SCF Done: E(RB3LYP) = -3496.10071161 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0075 KE= 3.470076835542D+03 PE=-2.664924271615D+04 EE= 1.044467322507D+04 Leave Link 502 at Thu Oct 23 13:56:25 2014, MaxMem= 1048576000 cpu: 2289.4 (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 13:56:26 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 13:56:26 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 13:57:55 2014, MaxMem= 1048576000 cpu: 706.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.43537264D-01 4.96116815D-02 1.70871304D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000641269 -0.000250648 0.000313798 2 6 -0.000049348 -0.000524712 -0.000272834 3 6 0.000169028 0.000089801 -0.000071903 4 6 -0.000050287 0.000378737 0.000109217 5 6 0.000306800 -0.000097328 -0.000180282 6 1 0.000007245 -0.000003484 -0.000091705 7 1 -0.000026969 -0.000096387 -0.000084387 8 1 -0.000011249 0.000232964 0.000278607 9 1 -0.000113973 -0.000009467 0.000204001 10 8 0.000110847 0.000386354 -0.000305383 11 8 -0.000071818 0.000606102 0.000047234 12 8 0.000015287 -0.000055535 0.000029631 13 1 -0.000023328 -0.000038724 0.000012241 14 8 0.000113655 -0.000271830 -0.000031065 15 1 -0.000011507 0.000052679 -0.000028586 16 6 0.000971392 0.000112387 0.000551038 17 8 -0.000464680 -0.000434883 0.000037235 18 8 -0.000512222 -0.000222514 0.000091952 19 6 0.000381105 0.000283294 -0.000423808 20 1 0.000052592 -0.000170444 -0.000013148 21 1 -0.000141921 0.000109689 -0.000032630 22 1 -0.000101852 -0.000087411 0.000108261 23 6 -0.000576800 -0.000030852 -0.000622161 24 6 0.000549230 0.000330129 -0.000825909 25 6 0.000381811 -0.000370481 -0.000100198 26 6 -0.000064110 -0.000095063 -0.000223263 27 6 -0.000056943 0.000099021 0.000063803 28 1 0.000213353 0.000086505 0.000082788 29 1 -0.000128709 -0.000075134 0.000007190 30 1 0.000014624 0.000008527 0.000068753 31 1 0.000007555 -0.000087348 -0.000078859 32 1 -0.000378210 0.000165877 -0.000286402 33 8 -0.000583408 -0.000144387 0.001312395 34 8 0.000111516 0.000156223 0.000211023 35 8 -0.000286062 0.000224475 0.000372456 36 1 0.000077283 -0.000088622 -0.000104054 37 8 0.000012961 -0.000118790 0.000151937 38 1 -0.000067022 0.000069111 -0.000094610 39 6 -0.000163754 -0.000848093 -0.000610944 40 8 -0.000111759 -0.000120218 -0.000120302 41 8 0.001115264 0.000907693 0.000605917 42 6 0.000586521 0.000164336 0.000343736 43 6 0.000351632 -0.000273571 0.000458590 44 6 0.000037145 -0.000094955 -0.000315606 45 6 0.000103588 0.000471088 0.000026125 46 6 0.000064313 -0.000186664 -0.000404478 47 1 -0.000030698 -0.000077660 -0.000071987 48 1 -0.000032916 0.000047560 0.000090148 49 1 0.000033037 0.000007567 0.000037099 50 1 -0.000099756 0.000077262 0.000021960 51 1 -0.000030417 0.000033635 -0.000035881 52 8 -0.000247537 0.000286091 -0.000561735 53 8 -0.000243805 0.000083793 0.000058552 54 8 -0.000131540 0.000075562 0.000127595 55 1 0.000059783 -0.000053328 -0.000033293 56 8 -0.000132967 -0.000188193 0.000070214 57 1 -0.000032174 0.000027208 -0.000035574 58 6 -0.000874595 -0.000483796 0.000567349 59 8 0.000141752 0.000153876 -0.000447595 60 8 0.000391902 0.000137317 -0.000157771 61 6 -0.000318602 0.000190644 0.000041278 62 1 0.000143717 -0.000030694 0.000046477 63 1 0.000163366 -0.000131028 -0.000181891 64 1 -0.000085416 -0.000017948 0.000000606 65 6 -0.000585884 -0.000163343 0.000274704 66 6 -0.000045270 0.000113082 0.000432491 67 6 -0.000038338 -0.000035086 -0.000092635 68 6 0.000034267 0.000170411 0.000175450 69 6 0.000411438 -0.000373775 -0.000085829 70 1 0.000026615 0.000000062 -0.000041675 71 1 0.000030352 -0.000016737 0.000031551 72 1 0.000047510 0.000082846 -0.000022126 73 1 -0.000080382 0.000044134 0.000043394 74 1 0.000014813 0.000030612 -0.000027115 75 8 0.000396320 -0.000007344 -0.000367593 76 8 0.000051852 -0.000045438 -0.000202147 77 1 -0.000042302 0.000024344 -0.000019429 78 8 0.000008494 0.000019715 0.000040140 79 1 0.000011840 0.000005779 -0.000017680 80 8 -0.000167839 -0.000243047 -0.000300756 81 1 -0.000007550 0.000152692 0.000118669 82 6 -0.000410557 -0.000006834 -0.000246353 83 8 0.000276904 -0.000170394 0.000103793 84 8 0.000124430 0.000101368 0.000000802 85 6 -0.000020158 0.000241951 0.000037956 86 1 -0.000006235 -0.000014936 -0.000013186 87 1 0.000006959 -0.000019291 0.000003839 88 1 -0.000006846 -0.000034996 -0.000005645 89 6 -0.000069316 0.000037647 -0.000019403 90 1 0.000003220 -0.000001634 -0.000004709 91 1 -0.000006093 0.000013908 0.000033836 92 1 -0.000001669 -0.000042395 -0.000024033 93 19 0.000252745 -0.000138614 0.000492728 ------------------------------------------------------------------- Cartesian Forces: Max 0.001312395 RMS 0.000266845 Leave Link 716 at Thu Oct 23 13:57:55 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001130439 RMS 0.000181375 Search for a local minimum. Step number 34 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18138D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 32 33 34 DE= -5.92D-05 DEPred=-8.50D-05 R= 6.96D-01 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 2.4175D+00 8.7017D-01 Trust test= 6.96D-01 RLast= 2.90D-01 DXMaxT set to 1.44D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 0 1 1 0 -1 1 0 1 1 1 ITU= 1 1 1 1 0 0 -1 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00115 0.00199 0.00238 0.00361 0.00442 Eigenvalues --- 0.00514 0.00557 0.00583 0.00727 0.00794 Eigenvalues --- 0.00920 0.00963 0.01057 0.01160 0.01189 Eigenvalues --- 0.01318 0.01376 0.01425 0.01438 0.01478 Eigenvalues --- 0.01500 0.01507 0.01509 0.01524 0.01535 Eigenvalues --- 0.01563 0.01592 0.01635 0.01677 0.01702 Eigenvalues --- 0.01716 0.01783 0.01842 0.01852 0.01961 Eigenvalues --- 0.02031 0.02217 0.02231 0.02247 0.02327 Eigenvalues --- 0.02393 0.02441 0.02635 0.02773 0.02872 Eigenvalues --- 0.03099 0.03218 0.03265 0.03486 0.03724 Eigenvalues --- 0.03849 0.04044 0.04150 0.04232 0.04327 Eigenvalues --- 0.04381 0.04511 0.04528 0.04578 0.04661 Eigenvalues --- 0.04755 0.04873 0.04921 0.04935 0.04982 Eigenvalues --- 0.05043 0.05100 0.05160 0.05229 0.05275 Eigenvalues --- 0.05316 0.05492 0.05557 0.05609 0.05874 Eigenvalues --- 0.05970 0.06011 0.06130 0.06202 0.06280 Eigenvalues --- 0.06353 0.06449 0.06537 0.06604 0.06726 Eigenvalues --- 0.06734 0.06808 0.07038 0.07092 0.07142 Eigenvalues --- 0.07194 0.07277 0.07337 0.07414 0.07816 Eigenvalues --- 0.07871 0.07934 0.08192 0.08233 0.08248 Eigenvalues --- 0.08435 0.08617 0.09060 0.09202 0.09605 Eigenvalues --- 0.10092 0.10280 0.10315 0.10335 0.10358 Eigenvalues --- 0.10471 0.10780 0.10792 0.10806 0.10819 Eigenvalues --- 0.10925 0.11051 0.11502 0.11952 0.12652 Eigenvalues --- 0.12882 0.13096 0.13860 0.14121 0.14916 Eigenvalues --- 0.15362 0.15528 0.15868 0.15896 0.15958 Eigenvalues --- 0.15971 0.15992 0.15995 0.15996 0.16000 Eigenvalues --- 0.16001 0.16002 0.16008 0.16014 0.16024 Eigenvalues --- 0.16027 0.16073 0.16164 0.16199 0.16348 Eigenvalues --- 0.16516 0.16980 0.17196 0.17477 0.17844 Eigenvalues --- 0.18265 0.18747 0.18926 0.19178 0.19296 Eigenvalues --- 0.19862 0.20007 0.20074 0.20508 0.21311 Eigenvalues --- 0.21657 0.21889 0.23052 0.23691 0.23867 Eigenvalues --- 0.24412 0.24487 0.24619 0.24921 0.24985 Eigenvalues --- 0.25013 0.25133 0.25246 0.25400 0.25625 Eigenvalues --- 0.25882 0.26036 0.26297 0.26308 0.26623 Eigenvalues --- 0.26789 0.26872 0.27001 0.27215 0.27392 Eigenvalues --- 0.27536 0.28402 0.28589 0.28986 0.29659 Eigenvalues --- 0.30249 0.30819 0.30944 0.31035 0.31197 Eigenvalues --- 0.31335 0.31453 0.31474 0.31484 0.31558 Eigenvalues --- 0.31596 0.31629 0.31703 0.31722 0.31818 Eigenvalues --- 0.31858 0.31904 0.31932 0.32099 0.32269 Eigenvalues --- 0.32766 0.33952 0.34133 0.34193 0.34228 Eigenvalues --- 0.34237 0.34241 0.34242 0.34246 0.34378 Eigenvalues --- 0.34441 0.34456 0.34460 0.35257 0.37631 Eigenvalues --- 0.37701 0.39083 0.39251 0.39759 0.40015 Eigenvalues --- 0.40809 0.41004 0.41468 0.41920 0.42244 Eigenvalues --- 0.42845 0.43356 0.43381 0.43468 0.43548 Eigenvalues --- 0.43690 0.44038 0.44158 0.44743 0.44981 Eigenvalues --- 0.45428 0.45746 0.45790 0.46630 0.47168 Eigenvalues --- 0.48505 0.51776 0.52471 0.53050 0.54207 Eigenvalues --- 0.55439 0.56120 0.57223 0.57741 0.58024 Eigenvalues --- 0.58074 0.58119 0.58185 0.58207 0.59383 Eigenvalues --- 0.69107 0.76404 0.92504 0.96972 0.98140 Eigenvalues --- 0.98794 1.16006 2.94930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-2.27005865D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -2.90D-06 SmlDif= 1.00D-05 RMS Error= 0.3400044118D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.89190 0.29220 -0.32071 0.09370 0.04291 Iteration 1 RMS(Cart)= 0.00867761 RMS(Int)= 0.00009111 Iteration 2 RMS(Cart)= 0.00010181 RMS(Int)= 0.00008446 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008446 ITry= 1 IFail=0 DXMaxC= 5.50D-02 DCOld= 1.00D+10 DXMaxT= 1.44D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53768 -0.00042 -0.00011 -0.00015 -0.00026 2.53742 R2 2.57225 0.00088 0.00021 0.00031 0.00052 2.57277 R3 2.83730 0.00014 -0.00010 0.00001 -0.00009 2.83721 R4 2.89028 -0.00010 -0.00004 -0.00042 -0.00046 2.88981 R5 2.06352 -0.00009 0.00001 -0.00011 -0.00011 2.06342 R6 2.74078 0.00042 0.00018 0.00065 0.00083 2.74161 R7 2.62271 0.00053 -0.00002 -0.00014 -0.00016 2.62255 R8 2.89178 -0.00005 0.00000 -0.00014 -0.00014 2.89164 R9 2.07431 0.00005 0.00004 0.00014 0.00018 2.07449 R10 2.67201 -0.00006 0.00001 -0.00016 -0.00015 2.67186 R11 2.85064 -0.00023 -0.00002 0.00001 0.00000 2.85063 R12 2.07669 -0.00002 -0.00003 0.00004 0.00001 2.07670 R13 2.70082 0.00024 0.00006 0.00004 0.00010 2.70092 R14 2.04813 0.00022 0.00011 0.00035 0.00047 2.04859 R15 2.71299 0.00028 -0.00015 -0.00023 -0.00038 2.71260 R16 1.83594 -0.00003 0.00000 -0.00008 -0.00008 1.83587 R17 1.83331 -0.00005 -0.00001 -0.00007 -0.00007 1.83324 R18 2.52394 -0.00037 -0.00014 -0.00028 -0.00042 2.52352 R19 2.30806 -0.00052 -0.00003 -0.00015 -0.00019 2.30788 R20 2.73065 -0.00032 0.00013 -0.00013 0.00000 2.73064 R21 2.06416 0.00011 0.00001 0.00022 0.00022 2.06439 R22 2.06127 0.00004 0.00003 0.00010 0.00013 2.06140 R23 2.06173 -0.00001 -0.00005 -0.00017 -0.00022 2.06151 R24 2.96234 0.00003 -0.00146 -0.00080 -0.00223 2.96011 R25 2.07040 -0.00004 0.00033 -0.00004 0.00029 2.07069 R26 2.68143 -0.00018 -0.00034 0.00059 -0.00007 2.68136 R27 2.90056 -0.00037 -0.00018 -0.00015 -0.00028 2.90029 R28 2.91978 0.00035 0.00080 -0.00026 0.00051 2.92029 R29 2.06736 0.00005 -0.00013 0.00025 0.00006 2.06742 R30 2.70195 -0.00071 -0.00005 -0.00042 -0.00070 2.70124 R31 2.65082 0.00012 -0.00047 0.00050 -0.00003 2.65078 R32 2.92061 0.00026 0.00007 0.00021 0.00030 2.92091 R33 2.07687 0.00009 0.00007 0.00016 0.00023 2.07710 R34 2.67444 -0.00036 -0.00004 -0.00002 -0.00006 2.67438 R35 2.89940 0.00016 0.00006 0.00025 0.00037 2.89977 R36 2.08179 -0.00006 0.00003 -0.00002 0.00001 2.08181 R37 2.67011 0.00008 0.00010 0.00013 0.00023 2.67035 R38 2.06236 0.00003 0.00007 0.00005 0.00011 2.06247 R39 5.63856 0.00038 0.01038 -0.01187 -0.00176 5.63680 R40 2.72306 0.00019 0.00014 0.00022 0.00030 2.72335 R41 5.68360 -0.00005 0.02101 -0.01340 0.00767 5.69127 R42 1.85370 0.00005 0.00006 0.00008 0.00015 1.85385 R43 1.83624 -0.00004 0.00000 0.00002 0.00002 1.83627 R44 2.51277 0.00014 0.00000 -0.00005 -0.00004 2.51273 R45 2.29941 0.00113 0.00035 0.00014 0.00080 2.30020 R46 2.73129 0.00001 0.00004 0.00007 0.00011 2.73140 R47 5.12122 -0.00022 0.01050 -0.00563 0.00520 5.12642 R48 2.90860 -0.00008 -0.00013 -0.00013 -0.00026 2.90834 R49 2.07474 0.00003 0.00024 0.00000 0.00024 2.07499 R50 2.70143 -0.00042 -0.00042 -0.00015 -0.00057 2.70086 R51 2.88256 -0.00021 0.00005 -0.00021 -0.00019 2.88237 R52 2.89577 0.00000 0.00055 -0.00001 0.00054 2.89632 R53 2.07099 -0.00001 -0.00018 0.00018 0.00000 2.07099 R54 2.72729 0.00028 0.00040 -0.00018 0.00021 2.72751 R55 2.63956 -0.00025 -0.00014 -0.00023 -0.00037 2.63919 R56 2.93127 -0.00004 0.00055 -0.00038 0.00017 2.93144 R57 2.07867 0.00001 -0.00005 0.00012 0.00007 2.07875 R58 2.68113 -0.00011 0.00003 -0.00029 -0.00026 2.68086 R59 2.92183 -0.00019 -0.00089 -0.00023 -0.00110 2.92073 R60 2.07490 -0.00002 -0.00007 -0.00006 -0.00013 2.07477 R61 2.69630 0.00023 0.00010 0.00055 0.00065 2.69695 R62 2.05794 0.00002 -0.00002 0.00013 0.00011 2.05805 R63 2.72359 -0.00024 -0.00003 -0.00033 -0.00036 2.72323 R64 1.83937 0.00000 0.00000 0.00000 -0.00001 1.83937 R65 1.83480 -0.00004 -0.00004 0.00000 -0.00004 1.83476 R66 2.55619 -0.00013 -0.00008 0.00009 0.00006 2.55624 R67 2.27901 0.00005 0.00018 -0.00008 0.00010 2.27911 R68 2.73805 -0.00004 0.00006 -0.00008 -0.00003 2.73802 R69 5.42900 0.00015 0.00455 0.00266 0.00726 5.43626 R70 2.06040 0.00001 -0.00003 0.00007 0.00004 2.06045 R71 2.06568 -0.00021 -0.00007 -0.00013 -0.00026 2.06541 R72 2.06010 -0.00004 0.00001 -0.00008 -0.00007 2.06002 R73 7.08700 0.00014 -0.01448 0.01417 -0.00026 7.08674 R74 2.89275 -0.00027 0.00009 -0.00034 -0.00024 2.89250 R75 2.08165 -0.00005 -0.00004 -0.00006 -0.00011 2.08154 R76 2.68598 0.00043 0.00016 0.00044 0.00060 2.68658 R77 2.89142 -0.00009 0.00009 -0.00026 -0.00017 2.89125 R78 2.91007 0.00005 0.00008 -0.00005 0.00003 2.91010 R79 2.06818 0.00003 0.00000 0.00004 0.00004 2.06822 R80 2.67441 0.00019 0.00008 0.00001 0.00009 2.67449 R81 2.67389 -0.00022 -0.00007 -0.00013 -0.00020 2.67368 R82 2.91184 0.00002 0.00003 -0.00013 -0.00010 2.91174 R83 2.07031 -0.00002 -0.00005 -0.00002 -0.00007 2.07024 R84 2.66355 0.00003 0.00006 -0.00003 0.00003 2.66359 R85 2.90818 0.00009 0.00017 0.00021 0.00038 2.90856 R86 2.06950 -0.00001 -0.00002 0.00001 -0.00001 2.06949 R87 2.69214 0.00020 -0.00003 0.00032 0.00028 2.69242 R88 2.07052 0.00006 0.00004 0.00014 0.00018 2.07070 R89 1.83459 -0.00005 -0.00002 -0.00008 -0.00010 1.83450 R90 1.83876 -0.00002 -0.00001 -0.00003 -0.00004 1.83872 R91 1.84660 -0.00014 -0.00005 -0.00019 -0.00024 1.84636 R92 2.51694 0.00025 0.00013 0.00021 0.00033 2.51727 R93 2.29679 -0.00016 -0.00005 -0.00011 -0.00016 2.29663 R94 2.72820 -0.00018 -0.00004 -0.00022 -0.00026 2.72794 R95 2.06467 0.00002 0.00001 0.00002 0.00003 2.06470 R96 2.05820 0.00001 0.00001 0.00002 0.00003 2.05822 R97 2.06438 0.00002 0.00001 0.00002 0.00003 2.06440 R98 2.06388 0.00000 0.00001 0.00000 0.00001 2.06389 R99 2.05785 0.00000 -0.00002 0.00000 -0.00002 2.05783 R100 2.06438 -0.00001 -0.00002 -0.00002 -0.00004 2.06434 A1 2.17087 0.00027 0.00042 0.00054 0.00097 2.17184 A2 2.18881 -0.00092 -0.00030 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-0.00447 1.01670 D287 -1.14564 -0.00006 0.00028 -0.00522 -0.00494 -1.15058 D288 3.09167 -0.00007 0.00023 -0.00511 -0.00487 3.08680 D289 3.09758 -0.00002 0.00054 -0.00109 -0.00055 3.09702 D290 0.00439 0.00002 0.00011 -0.00022 -0.00011 0.00429 D291 1.06875 0.00000 0.00017 -0.00049 -0.00032 1.06844 D292 -3.12969 0.00000 0.00018 -0.00048 -0.00030 -3.12999 D293 -1.04058 0.00001 0.00018 -0.00047 -0.00029 -1.04087 Item Value Threshold Converged? Maximum Force 0.001130 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.054957 0.001800 NO RMS Displacement 0.008655 0.001200 NO Predicted change in Energy=-3.300347D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 13:57:55 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 -3.573953 -0.519577 1.762097 2 6 0 -4.427713 -0.915534 -0.449833 3 6 0 -5.778464 -1.193669 0.210952 4 6 0 -5.557058 -1.995034 1.495583 5 6 0 -4.456256 -1.367823 2.314353 6 1 0 -6.368389 -1.804162 -0.485032 7 1 0 -6.495273 -1.975171 2.067453 8 1 0 -4.374727 -1.619538 3.365637 9 1 0 -3.942775 -1.860167 -0.704345 10 8 0 -3.556374 -0.176899 0.444595 11 8 0 -4.651975 -0.101212 -1.550995 12 8 0 -6.433315 0.010443 0.557893 13 1 0 -6.502700 0.531754 -0.258949 14 8 0 -5.238008 -3.323484 1.075792 15 1 0 -5.109143 -3.875450 1.863091 16 6 0 -2.414040 0.112534 2.475683 17 8 0 -2.516194 0.493993 3.751348 18 8 0 -1.345310 0.266126 1.904948 19 6 0 -3.761561 0.748637 4.438537 20 1 0 -4.017463 -0.108591 5.065490 21 1 0 -3.568394 1.614748 5.072953 22 1 0 -4.570811 0.959950 3.738160 23 6 0 -2.722490 1.036102 -2.724320 24 6 0 -1.228896 -0.595699 -1.750306 25 6 0 -1.908782 -1.830908 -2.382855 26 6 0 -3.173944 -1.397815 -3.158039 27 6 0 -3.824057 -0.077552 -2.723387 28 1 0 -2.742154 1.491648 -3.720708 29 1 0 -2.191016 -2.499243 -1.557139 30 1 0 -2.805210 -1.195161 -4.176170 31 1 0 -4.546326 0.190934 -3.496320 32 1 0 -1.679345 -0.424419 -0.768133 33 8 0 -1.393069 0.565644 -2.567383 34 8 0 0.141472 -0.715707 -1.475799 35 8 0 -1.128142 -2.540812 -3.325979 36 1 0 -0.397382 -2.982261 -2.842758 37 8 0 -4.171403 -2.398644 -3.173149 38 1 0 -3.774125 -3.189650 -3.574023 39 6 0 -3.008595 2.166295 -1.726166 40 8 0 -4.153607 2.775585 -2.019020 41 8 0 -2.259798 2.497534 -0.825501 42 6 0 2.017973 0.423033 -2.483231 43 6 0 2.820930 -0.572724 -0.398325 44 6 0 3.137022 -1.753052 -1.323512 45 6 0 1.995531 -2.037795 -2.334596 46 6 0 1.091572 -0.803797 -2.555811 47 1 0 2.889699 0.229429 -3.122210 48 1 0 3.275248 -2.630782 -0.675021 49 1 0 2.485998 -2.261387 -3.291091 50 1 0 0.584525 -0.854499 -3.518314 51 1 0 1.999870 -0.842018 0.275756 52 8 0 2.440949 0.611303 -1.131067 53 8 0 3.972413 -0.265150 0.329672 54 8 0 4.303633 -1.483582 -2.084420 55 1 0 4.974847 -1.148597 -1.464204 56 8 0 1.172139 -3.128197 -1.922479 57 1 0 1.694075 -3.944805 -1.980857 58 6 0 1.383240 1.692421 -3.042035 59 8 0 1.309584 2.700065 -2.142567 60 8 0 1.041866 1.775455 -4.195780 61 6 0 0.825457 3.963054 -2.661974 62 1 0 1.254039 4.155109 -3.645986 63 1 0 -0.264835 3.935357 -2.733247 64 1 0 1.144955 4.716724 -1.942072 65 6 0 4.987286 -0.461409 2.493946 66 6 0 6.262208 1.528456 2.259542 67 6 0 5.147078 2.251764 1.481870 68 6 0 3.775309 1.650454 1.843560 69 6 0 3.807511 0.117523 1.709185 70 1 0 4.813415 -0.262275 3.563259 71 1 0 5.326795 2.087726 0.413709 72 1 0 3.542289 1.898558 2.884451 73 1 0 2.876392 -0.316647 2.090268 74 1 0 7.244840 1.823503 1.878470 75 8 0 6.217755 0.124218 2.088780 76 8 0 6.101138 1.913160 3.611529 77 1 0 6.899922 1.663173 4.103313 78 8 0 5.213591 3.644029 1.691363 79 1 0 5.311794 3.773732 2.650676 80 8 0 2.720501 2.210772 1.066781 81 1 0 2.933093 2.045492 0.127570 82 6 0 5.052603 -1.981206 2.330249 83 8 0 6.281066 -2.460420 2.519140 84 8 0 4.067962 -2.657207 2.105500 85 6 0 6.413761 -3.895587 2.438150 86 1 0 6.125770 -4.246348 1.444278 87 1 0 7.467087 -4.097573 2.627850 88 1 0 5.783169 -4.377660 3.188734 89 6 0 -4.550702 3.864222 -1.155106 90 1 0 -3.784435 4.642447 -1.150642 91 1 0 -5.480584 4.241904 -1.577596 92 1 0 -4.707700 3.493987 -0.139417 93 19 0 0.096382 1.731321 0.279278 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0769466 0.0336849 0.0324676 Leave Link 202 at Thu Oct 23 13:57:55 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9237.6627224621 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 13:57:55 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= 1.03D-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= 819 820 821 826 833 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 13:57:58 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 13:57:58 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_input0817-190058/Gau-87268.chk" B after Tr= -0.000122 -0.000826 0.002086 Rot= 1.000000 -0.000111 -0.000097 0.000005 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= -3495.87239751311 Leave Link 401 at Thu Oct 23 13:58:18 2014, MaxMem= 1048576000 cpu: 154.3 (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= 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= -3496.10028018484 DIIS: error= 3.01D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10028018484 IErMin= 1 ErrMin= 3.01D-04 ErrMax= 3.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-04 BMatP= 2.58D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.01D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.900 Goal= None Shift= 0.000 RMSDP=3.39D-05 MaxDP=2.37D-03 OVMax= 2.39D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.39D-05 CP: 1.00D+00 E= -3496.10074837136 Delta-E= -0.000468186516 Rises=F Damp=F DIIS: error= 4.41D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10074837136 IErMin= 2 ErrMin= 4.41D-05 ErrMax= 4.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-06 BMatP= 2.58D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-01 0.105D+01 Coeff: -0.495D-01 0.105D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.30D-06 MaxDP=5.66D-04 DE=-4.68D-04 OVMax= 7.11D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.10D-06 CP: 1.00D+00 1.05D+00 E= -3496.10074532222 Delta-E= 0.000003049136 Rises=F Damp=F DIIS: error= 8.28D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.10074837136 IErMin= 2 ErrMin= 4.41D-05 ErrMax= 8.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 6.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D-01 0.662D+00 0.386D+00 Coeff: -0.478D-01 0.662D+00 0.386D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.23D-06 MaxDP=4.16D-04 DE= 3.05D-06 OVMax= 5.84D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.86D-06 CP: 1.00D+00 1.07D+00 4.72D-01 E= -3496.10075560682 Delta-E= -0.000010284595 Rises=F Damp=F DIIS: error= 2.15D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10075560682 IErMin= 4 ErrMin= 2.15D-05 ErrMax= 2.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-07 BMatP= 6.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-01 0.234D+00 0.206D+00 0.579D+00 Coeff: -0.188D-01 0.234D+00 0.206D+00 0.579D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=1.58D-04 DE=-1.03D-05 OVMax= 1.63D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.59D-07 CP: 1.00D+00 1.07D+00 4.76D-01 6.49D-01 E= -3496.10075595408 Delta-E= -0.000000347258 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10075595408 IErMin= 5 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-07 BMatP= 6.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.600D-02 0.688D-01 0.855D-01 0.386D+00 0.465D+00 Coeff: -0.600D-02 0.688D-01 0.855D-01 0.386D+00 0.465D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.55D-07 MaxDP=5.68D-05 DE=-3.47D-07 OVMax= 5.81D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.28D-07 CP: 1.00D+00 1.07D+00 4.92D-01 7.46D-01 6.15D-01 E= -3496.10075608663 Delta-E= -0.000000132557 Rises=F Damp=F DIIS: error= 1.52D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10075608663 IErMin= 6 ErrMin= 1.52D-06 ErrMax= 1.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-09 BMatP= 1.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-02 0.113D-01 0.234D-01 0.137D+00 0.225D+00 0.605D+00 Coeff: -0.121D-02 0.113D-01 0.234D-01 0.137D+00 0.225D+00 0.605D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=1.01D-05 DE=-1.33D-07 OVMax= 2.41D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.60D-08 CP: 1.00D+00 1.07D+00 4.96D-01 7.57D-01 6.40D-01 CP: 7.28D-01 E= -3496.10075608997 Delta-E= -0.000000003332 Rises=F Damp=F DIIS: error= 8.53D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10075608997 IErMin= 7 ErrMin= 8.53D-07 ErrMax= 8.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-09 BMatP= 6.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-03-0.417D-02 0.102D-02 0.237D-01 0.650D-01 0.358D+00 Coeff-Com: 0.556D+00 Coeff: 0.184D-03-0.417D-02 0.102D-02 0.237D-01 0.650D-01 0.358D+00 Coeff: 0.556D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.15D-08 MaxDP=6.40D-06 DE=-3.33D-09 OVMax= 1.83D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.02D-08 CP: 1.00D+00 1.07D+00 4.96D-01 7.59D-01 6.50D-01 CP: 7.98D-01 5.67D-01 E= -3496.10075609129 Delta-E= -0.000000001326 Rises=F Damp=F DIIS: error= 4.36D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.10075609129 IErMin= 8 ErrMin= 4.36D-07 ErrMax= 4.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-10 BMatP= 1.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-03-0.388D-02-0.157D-02 0.221D-02 0.203D-01 0.170D+00 Coeff-Com: 0.355D+00 0.458D+00 Coeff: 0.236D-03-0.388D-02-0.157D-02 0.221D-02 0.203D-01 0.170D+00 Coeff: 0.355D+00 0.458D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.84D-08 MaxDP=2.26D-06 DE=-1.33D-09 OVMax= 6.60D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 1.00D+00 1.07D+00 4.96D-01 7.59D-01 6.53D-01 CP: 8.06D-01 6.53D-01 6.15D-01 E= -3496.10075609136 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 7.41D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.10075609136 IErMin= 9 ErrMin= 7.41D-08 ErrMax= 7.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 2.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.885D-04-0.128D-02-0.986D-03-0.305D-02-0.771D-03 0.261D-01 Coeff-Com: 0.913D-01 0.235D+00 0.653D+00 Coeff: 0.885D-04-0.128D-02-0.986D-03-0.305D-02-0.771D-03 0.261D-01 Coeff: 0.913D-01 0.235D+00 0.653D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.53D-09 MaxDP=5.51D-07 DE=-6.55D-11 OVMax= 1.49D-06 SCF Done: E(RB3LYP) = -3496.10075609 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0075 KE= 3.470074922008D+03 PE=-2.664778534293D+04 EE= 1.044394694237D+04 Leave Link 502 at Thu Oct 23 14:02:34 2014, MaxMem= 1048576000 cpu: 2040.5 (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 14:02:34 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 14:02:34 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 14:04:03 2014, MaxMem= 1048576000 cpu: 704.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.58675219D-01 4.43152347D-02 1.69907769D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000360773 -0.000164252 0.000153025 2 6 0.000069272 -0.000346126 -0.000116131 3 6 0.000053789 0.000044468 -0.000072580 4 6 -0.000078777 0.000333669 0.000180007 5 6 0.000144975 -0.000139035 -0.000136163 6 1 0.000005668 0.000007812 -0.000030086 7 1 0.000015626 -0.000090812 -0.000051706 8 1 -0.000013395 0.000164305 0.000098645 9 1 -0.000112154 0.000011902 0.000154181 10 8 -0.000019391 0.000170505 -0.000212765 11 8 -0.000048800 0.000547628 0.000040117 12 8 -0.000013476 -0.000057387 0.000019244 13 1 -0.000006059 -0.000000645 0.000004738 14 8 0.000105984 -0.000243666 -0.000097875 15 1 -0.000016394 0.000023405 0.000002635 16 6 0.000647709 0.000225689 0.000367815 17 8 -0.000342534 -0.000231706 0.000076032 18 8 -0.000275990 -0.000155590 0.000048659 19 6 0.000362621 0.000084772 -0.000265787 20 1 -0.000003526 -0.000051375 0.000015163 21 1 -0.000091127 0.000049266 -0.000007258 22 1 -0.000080836 -0.000033296 0.000042861 23 6 -0.000222690 -0.000141448 -0.000211725 24 6 0.000521571 0.000621537 -0.000507689 25 6 0.000380991 -0.000413324 -0.000182475 26 6 -0.000144495 -0.000039019 -0.000203479 27 6 -0.000084988 0.000019286 -0.000024151 28 1 0.000169980 0.000122613 0.000136380 29 1 -0.000035442 -0.000033776 -0.000034670 30 1 0.000026348 -0.000023392 0.000034925 31 1 0.000013381 -0.000099911 -0.000061343 32 1 -0.000257670 0.000036852 -0.000119802 33 8 -0.000341136 -0.000389679 0.000491257 34 8 -0.000132369 0.000010096 0.000336579 35 8 -0.000325767 0.000285336 0.000294116 36 1 0.000036617 -0.000004127 -0.000024333 37 8 0.000166706 -0.000099073 0.000156673 38 1 -0.000084018 0.000068226 -0.000117727 39 6 0.000040618 -0.000365264 -0.000414313 40 8 -0.000159417 -0.000100072 0.000023633 41 8 0.000514688 0.000545528 0.000239723 42 6 0.000087024 0.000022783 0.000496746 43 6 0.000365531 -0.000273427 0.000343026 44 6 -0.000025585 -0.000163485 -0.000126511 45 6 -0.000060371 0.000293778 0.000057239 46 6 0.000086828 -0.000158943 -0.000382833 47 1 -0.000106940 0.000001511 -0.000047647 48 1 -0.000011822 0.000065231 0.000049412 49 1 0.000056040 0.000008002 0.000016909 50 1 -0.000049951 0.000025587 0.000046873 51 1 -0.000014833 0.000068704 -0.000035336 52 8 -0.000294491 0.000212340 -0.000488553 53 8 -0.000148018 0.000302016 -0.000003124 54 8 -0.000100282 0.000090805 0.000017143 55 1 0.000000005 -0.000044720 -0.000008112 56 8 0.000006017 -0.000161735 0.000004498 57 1 -0.000007331 0.000018175 -0.000015694 58 6 0.000825567 0.000222774 0.000082916 59 8 -0.000389602 -0.000057709 -0.000336946 60 8 -0.000287215 -0.000118386 -0.000012052 61 6 -0.000229150 0.000167248 0.000041296 62 1 0.000117811 -0.000005850 0.000055254 63 1 0.000093209 -0.000060979 -0.000194549 64 1 -0.000072798 -0.000026929 0.000029920 65 6 -0.000495754 -0.000059980 0.000164466 66 6 -0.000050184 0.000077513 0.000320003 67 6 -0.000024374 -0.000059687 -0.000081211 68 6 0.000046624 0.000174890 0.000065488 69 6 0.000195982 -0.000420909 -0.000064029 70 1 0.000092605 0.000027026 -0.000020037 71 1 0.000030574 -0.000029616 0.000004616 72 1 0.000027955 0.000034732 -0.000016403 73 1 -0.000049745 0.000054140 0.000030474 74 1 0.000007604 0.000025069 -0.000017525 75 8 0.000280872 -0.000079023 -0.000244114 76 8 0.000052232 -0.000014904 -0.000183094 77 1 -0.000012463 -0.000000559 0.000013094 78 8 -0.000028572 0.000025153 0.000026370 79 1 0.000008213 0.000003413 0.000001350 80 8 -0.000068865 -0.000151741 -0.000120416 81 1 0.000007723 0.000032666 0.000047848 82 6 -0.000281158 0.000028638 -0.000131133 83 8 0.000122252 -0.000081481 0.000086021 84 8 0.000133316 -0.000088234 0.000064398 85 6 0.000008090 0.000161640 0.000005425 86 1 0.000004670 -0.000015731 -0.000009343 87 1 0.000000248 -0.000025196 0.000000500 88 1 -0.000007268 -0.000020923 0.000001039 89 6 -0.000023756 0.000026372 0.000007299 90 1 0.000005360 -0.000004432 -0.000004843 91 1 -0.000003686 0.000002792 0.000014279 92 1 -0.000002152 -0.000024674 -0.000016636 93 19 0.000158692 -0.000173660 0.000441891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825567 RMS 0.000187924 Leave Link 716 at Thu Oct 23 14:04:03 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 0.000531372 RMS 0.000104412 Search for a local minimum. Step number 35 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10441D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 32 33 34 35 DE= -4.45D-05 DEPred=-3.30D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 2.4175D+00 3.0371D-01 Trust test= 1.35D+00 RLast= 1.01D-01 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 -1 1 1 1 1 1 1 0 1 1 0 -1 1 0 1 1 ITU= 1 1 1 1 1 0 0 -1 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00118 0.00188 0.00237 0.00332 0.00383 Eigenvalues --- 0.00510 0.00556 0.00567 0.00745 0.00763 Eigenvalues --- 0.00917 0.00945 0.01091 0.01145 0.01250 Eigenvalues --- 0.01326 0.01362 0.01421 0.01460 0.01471 Eigenvalues --- 0.01496 0.01502 0.01507 0.01509 0.01548 Eigenvalues --- 0.01564 0.01595 0.01628 0.01656 0.01706 Eigenvalues --- 0.01727 0.01781 0.01842 0.01850 0.01983 Eigenvalues --- 0.02142 0.02231 0.02237 0.02282 0.02325 Eigenvalues --- 0.02433 0.02507 0.02730 0.02776 0.02900 Eigenvalues --- 0.03100 0.03263 0.03301 0.03507 0.03742 Eigenvalues --- 0.03856 0.04037 0.04133 0.04313 0.04333 Eigenvalues --- 0.04356 0.04511 0.04538 0.04581 0.04654 Eigenvalues --- 0.04755 0.04876 0.04890 0.04935 0.04987 Eigenvalues --- 0.05031 0.05106 0.05165 0.05229 0.05265 Eigenvalues --- 0.05318 0.05463 0.05536 0.05615 0.05872 Eigenvalues --- 0.05969 0.06011 0.06132 0.06202 0.06262 Eigenvalues --- 0.06349 0.06477 0.06537 0.06599 0.06727 Eigenvalues --- 0.06742 0.06812 0.07037 0.07077 0.07143 Eigenvalues --- 0.07198 0.07277 0.07346 0.07406 0.07837 Eigenvalues --- 0.07866 0.07977 0.08160 0.08240 0.08257 Eigenvalues --- 0.08514 0.08539 0.08924 0.09187 0.09601 Eigenvalues --- 0.10065 0.10287 0.10320 0.10339 0.10359 Eigenvalues --- 0.10445 0.10774 0.10791 0.10801 0.10810 Eigenvalues --- 0.10918 0.11048 0.11458 0.11965 0.12670 Eigenvalues --- 0.12890 0.13104 0.13865 0.14120 0.14947 Eigenvalues --- 0.15368 0.15528 0.15816 0.15904 0.15941 Eigenvalues --- 0.15971 0.15985 0.15995 0.15996 0.16000 Eigenvalues --- 0.16001 0.16003 0.16003 0.16014 0.16023 Eigenvalues --- 0.16028 0.16062 0.16162 0.16213 0.16325 Eigenvalues --- 0.16536 0.17002 0.17166 0.17460 0.17822 Eigenvalues --- 0.18250 0.18755 0.18918 0.19230 0.19298 Eigenvalues --- 0.19857 0.20054 0.20098 0.20553 0.21333 Eigenvalues --- 0.21695 0.22053 0.23034 0.23619 0.23872 Eigenvalues --- 0.24392 0.24467 0.24630 0.24941 0.24979 Eigenvalues --- 0.25011 0.25149 0.25373 0.25514 0.25660 Eigenvalues --- 0.25884 0.26058 0.26217 0.26311 0.26621 Eigenvalues --- 0.26811 0.26910 0.27055 0.27221 0.27387 Eigenvalues --- 0.27697 0.28348 0.28414 0.28892 0.29693 Eigenvalues --- 0.30297 0.30819 0.30946 0.31061 0.31201 Eigenvalues --- 0.31335 0.31459 0.31478 0.31502 0.31554 Eigenvalues --- 0.31597 0.31628 0.31691 0.31727 0.31793 Eigenvalues --- 0.31859 0.31900 0.31936 0.32100 0.32253 Eigenvalues --- 0.32775 0.33957 0.34136 0.34195 0.34228 Eigenvalues --- 0.34238 0.34242 0.34243 0.34246 0.34378 Eigenvalues --- 0.34443 0.34456 0.34460 0.35188 0.37650 Eigenvalues --- 0.37915 0.38950 0.39198 0.39855 0.39932 Eigenvalues --- 0.40820 0.41077 0.41233 0.41932 0.42272 Eigenvalues --- 0.42859 0.43261 0.43373 0.43439 0.43563 Eigenvalues --- 0.43701 0.44042 0.44164 0.44738 0.45139 Eigenvalues --- 0.45362 0.45663 0.45925 0.46409 0.47113 Eigenvalues --- 0.48563 0.51903 0.52540 0.53101 0.54206 Eigenvalues --- 0.55443 0.56132 0.57174 0.57736 0.58025 Eigenvalues --- 0.58076 0.58121 0.58178 0.58206 0.58571 Eigenvalues --- 0.69626 0.76350 0.92178 0.96940 0.98120 Eigenvalues --- 0.98798 1.16256 2.88272 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.20737039D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.48D-04 SmlDif= 1.00D-05 RMS Error= 0.3453273294D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.36960 0.07927 -0.65819 -0.11835 0.32767 Iteration 1 RMS(Cart)= 0.00921601 RMS(Int)= 0.00015806 Iteration 2 RMS(Cart)= 0.00010941 RMS(Int)= 0.00015251 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00015251 ITry= 1 IFail=0 DXMaxC= 5.93D-02 DCOld= 1.00D+10 DXMaxT= 1.44D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53742 -0.00020 -0.00018 -0.00021 -0.00039 2.53703 R2 2.57277 0.00049 0.00041 0.00041 0.00081 2.57358 R3 2.83721 0.00027 -0.00031 0.00069 0.00038 2.83759 R4 2.88981 -0.00002 -0.00043 -0.00021 -0.00064 2.88917 R5 2.06342 -0.00010 -0.00016 -0.00020 -0.00036 2.06306 R6 2.74161 0.00021 0.00098 0.00041 0.00139 2.74300 R7 2.62255 0.00038 -0.00027 0.00041 0.00014 2.62269 R8 2.89164 0.00001 -0.00031 0.00022 -0.00009 2.89155 R9 2.07449 0.00001 0.00023 -0.00003 0.00019 2.07468 R10 2.67186 -0.00003 -0.00007 -0.00002 -0.00009 2.67178 R11 2.85063 -0.00013 0.00005 -0.00010 -0.00006 2.85058 R12 2.07670 -0.00004 0.00009 -0.00017 -0.00007 2.07663 R13 2.70092 0.00025 -0.00015 0.00056 0.00040 2.70132 R14 2.04859 0.00006 0.00049 0.00009 0.00058 2.04917 R15 2.71260 0.00023 -0.00045 0.00028 -0.00016 2.71244 R16 1.83587 -0.00001 -0.00005 -0.00002 -0.00007 1.83580 R17 1.83324 -0.00001 -0.00008 0.00001 -0.00007 1.83317 R18 2.52352 -0.00017 -0.00037 -0.00020 -0.00057 2.52295 R19 2.30788 -0.00028 -0.00006 -0.00029 -0.00035 2.30753 R20 2.73064 -0.00026 0.00029 -0.00049 -0.00020 2.73044 R21 2.06439 0.00005 0.00019 0.00010 0.00029 2.06467 R22 2.06140 0.00002 0.00012 0.00008 0.00020 2.06160 R23 2.06151 0.00003 -0.00028 0.00005 -0.00024 2.06127 R24 2.96011 0.00000 -0.00208 0.00018 -0.00187 2.95824 R25 2.07069 -0.00008 0.00033 -0.00026 0.00007 2.07076 R26 2.68136 -0.00014 0.00012 0.00081 0.00033 2.68169 R27 2.90029 -0.00017 -0.00070 0.00041 -0.00020 2.90008 R28 2.92029 0.00018 0.00039 -0.00004 0.00028 2.92057 R29 2.06742 0.00006 0.00031 -0.00008 0.00011 2.06753 R30 2.70124 -0.00053 -0.00010 -0.00098 -0.00150 2.69974 R31 2.65078 -0.00012 0.00041 0.00023 0.00050 2.65128 R32 2.92091 0.00013 0.00009 0.00053 0.00066 2.92157 R33 2.07710 0.00001 0.00015 0.00006 0.00021 2.07731 R34 2.67438 -0.00048 0.00010 -0.00075 -0.00066 2.67372 R35 2.89977 0.00014 0.00038 0.00016 0.00065 2.90041 R36 2.08181 -0.00003 0.00010 -0.00014 -0.00005 2.08176 R37 2.67035 -0.00003 0.00018 0.00010 0.00028 2.67062 R38 2.06247 0.00001 0.00017 -0.00001 0.00015 2.06262 R39 5.63680 0.00016 -0.00707 -0.00346 -0.01100 5.62580 R40 2.72335 0.00014 0.00037 0.00040 0.00067 2.72402 R41 5.69127 0.00000 0.00152 -0.00963 -0.00800 5.68327 R42 1.85385 0.00002 0.00011 0.00011 0.00022 1.85406 R43 1.83627 -0.00004 0.00009 -0.00008 0.00001 1.83627 R44 2.51273 0.00011 -0.00029 0.00031 0.00002 2.51275 R45 2.30020 0.00053 0.00012 0.00010 0.00077 2.30098 R46 2.73140 0.00000 0.00003 0.00006 0.00009 2.73149 R47 5.12642 -0.00009 0.00248 0.00298 0.00607 5.13249 R48 2.90834 0.00003 -0.00043 0.00054 0.00011 2.90844 R49 2.07499 -0.00006 0.00020 -0.00015 0.00005 2.07504 R50 2.70086 -0.00032 -0.00010 -0.00087 -0.00098 2.69987 R51 2.88237 -0.00005 0.00040 -0.00021 0.00015 2.88252 R52 2.89632 -0.00004 0.00031 0.00035 0.00066 2.89697 R53 2.07099 -0.00003 0.00015 -0.00018 -0.00003 2.07096 R54 2.72751 0.00034 -0.00014 0.00062 0.00047 2.72797 R55 2.63919 -0.00018 -0.00034 -0.00025 -0.00059 2.63861 R56 2.93144 -0.00011 -0.00013 0.00009 -0.00004 2.93140 R57 2.07875 -0.00002 0.00011 -0.00008 0.00003 2.07878 R58 2.68086 -0.00008 -0.00033 -0.00020 -0.00053 2.68033 R59 2.92073 -0.00009 -0.00036 -0.00114 -0.00149 2.91924 R60 2.07477 0.00001 -0.00015 0.00004 -0.00011 2.07466 R61 2.69695 0.00011 0.00072 0.00027 0.00100 2.69794 R62 2.05805 -0.00002 0.00013 -0.00007 0.00006 2.05811 R63 2.72323 -0.00019 -0.00042 -0.00026 -0.00068 2.72255 R64 1.83937 -0.00002 -0.00001 -0.00003 -0.00004 1.83933 R65 1.83476 -0.00002 0.00003 -0.00007 -0.00004 1.83473 R66 2.55624 -0.00011 0.00034 -0.00024 0.00018 2.55643 R67 2.27911 0.00009 0.00007 0.00006 0.00013 2.27924 R68 2.73802 0.00000 0.00004 -0.00001 0.00002 2.73804 R69 5.43626 0.00014 0.00805 0.00922 0.01734 5.45359 R70 2.06045 0.00000 0.00001 0.00006 0.00007 2.06052 R71 2.06541 -0.00014 -0.00010 -0.00030 -0.00050 2.06492 R72 2.06002 -0.00002 -0.00005 -0.00006 -0.00012 2.05991 R73 7.08674 0.00014 0.00026 0.01742 0.01776 7.10450 R74 2.89250 -0.00008 0.00013 -0.00041 -0.00028 2.89222 R75 2.08154 -0.00003 -0.00009 -0.00009 -0.00018 2.08136 R76 2.68658 0.00029 0.00031 0.00060 0.00092 2.68750 R77 2.89125 0.00003 0.00000 0.00006 0.00005 2.89130 R78 2.91010 0.00002 0.00004 0.00026 0.00030 2.91040 R79 2.06822 0.00002 0.00004 0.00002 0.00005 2.06827 R80 2.67449 0.00013 0.00003 0.00028 0.00031 2.67480 R81 2.67368 -0.00018 0.00002 -0.00049 -0.00048 2.67321 R82 2.91174 -0.00002 -0.00006 -0.00008 -0.00014 2.91160 R83 2.07024 0.00001 -0.00003 -0.00007 -0.00010 2.07014 R84 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1.01670 -0.00004 -0.00365 -0.00538 -0.00903 1.00767 D287 -1.15058 0.00000 -0.00386 -0.00464 -0.00850 -1.15908 D288 3.08680 -0.00001 -0.00377 -0.00522 -0.00899 3.07781 D289 3.09702 -0.00001 0.00045 0.00024 0.00069 3.09771 D290 0.00429 0.00004 -0.00062 0.00101 0.00038 0.00467 D291 1.06844 0.00001 -0.00067 0.00019 -0.00047 1.06796 D292 -3.12999 0.00001 -0.00065 0.00023 -0.00042 -3.13041 D293 -1.04087 0.00001 -0.00067 0.00025 -0.00043 -1.04130 Item Value Threshold Converged? Maximum Force 0.000531 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.059346 0.001800 NO RMS Displacement 0.009225 0.001200 NO Predicted change in Energy=-3.069096D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 14:04:03 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 -3.568472 -0.519475 1.771333 2 6 0 -4.417719 -0.910492 -0.443408 3 6 0 -5.767046 -1.198242 0.215385 4 6 0 -5.542756 -2.004282 1.496527 5 6 0 -4.447464 -1.373312 2.319733 6 1 0 -6.352841 -1.808501 -0.484442 7 1 0 -6.482578 -1.994173 2.065936 8 1 0 -4.367353 -1.624857 3.371483 9 1 0 -3.928455 -1.852033 -0.700279 10 8 0 -3.549733 -0.171154 0.454884 11 8 0 -4.644297 -0.092280 -1.541300 12 8 0 -6.428597 0.000564 0.567757 13 1 0 -6.503276 0.524350 -0.246990 14 8 0 -5.212692 -3.328558 1.071369 15 1 0 -5.077738 -3.882007 1.856555 16 6 0 -2.410908 0.111522 2.490120 17 8 0 -2.519940 0.488598 3.766203 18 8 0 -1.340582 0.267191 1.923342 19 6 0 -3.769281 0.751518 4.442755 20 1 0 -4.023506 -0.097453 5.081774 21 1 0 -3.583768 1.629061 5.063786 22 1 0 -4.576648 0.947085 3.735856 23 6 0 -2.719900 1.040249 -2.724420 24 6 0 -1.227165 -0.595926 -1.751192 25 6 0 -1.908593 -1.828890 -2.386815 26 6 0 -3.177038 -1.392789 -3.155623 27 6 0 -3.822596 -0.070877 -2.717994 28 1 0 -2.736060 1.490250 -3.723427 29 1 0 -2.188743 -2.500465 -1.562872 30 1 0 -2.813175 -1.191026 -4.175655 31 1 0 -4.548031 0.197900 -3.487970 32 1 0 -1.677493 -0.428546 -0.768226 33 8 0 -1.391118 0.569779 -2.560676 34 8 0 0.143787 -0.715516 -1.478064 35 8 0 -1.132074 -2.535496 -3.335282 36 1 0 -0.398570 -2.978414 -2.857360 37 8 0 -4.177507 -2.390887 -3.165200 38 1 0 -3.784441 -3.183615 -3.566834 39 6 0 -3.003448 2.177460 -1.733699 40 8 0 -4.151706 2.781161 -2.025464 41 8 0 -2.252085 2.515788 -0.837264 42 6 0 2.019781 0.423578 -2.486096 43 6 0 2.819414 -0.574491 -0.401157 44 6 0 3.134963 -1.755226 -1.326587 45 6 0 1.995225 -2.036911 -2.340472 46 6 0 1.092548 -0.802627 -2.559805 47 1 0 2.890639 0.230523 -3.126471 48 1 0 3.269531 -2.633371 -0.677860 49 1 0 2.487005 -2.258832 -3.296612 50 1 0 0.583968 -0.850925 -3.521656 51 1 0 1.995858 -0.842315 0.270430 52 8 0 2.444190 0.610805 -1.134785 53 8 0 3.969414 -0.270421 0.330052 54 8 0 4.303551 -1.487839 -2.084667 55 1 0 4.974864 -1.156034 -1.462883 56 8 0 1.169412 -3.127709 -1.932435 57 1 0 1.690168 -3.944872 -1.993228 58 6 0 1.384394 1.693299 -3.043608 59 8 0 1.311206 2.701307 -2.144365 60 8 0 1.037800 1.775122 -4.195954 61 6 0 0.820269 3.961739 -2.663624 62 1 0 1.256713 4.161376 -3.642699 63 1 0 -0.268756 3.923852 -2.744842 64 1 0 1.126047 4.715377 -1.937846 65 6 0 4.982565 -0.464673 2.494662 66 6 0 6.255792 1.526150 2.257761 67 6 0 5.139859 2.247864 1.479446 68 6 0 3.768988 1.645801 1.842972 69 6 0 3.802903 0.112695 1.708873 70 1 0 4.809351 -0.264247 3.563739 71 1 0 5.319410 2.082547 0.411508 72 1 0 3.537043 1.894511 2.883921 73 1 0 2.871629 -0.321678 2.089689 74 1 0 7.238057 1.821841 1.876166 75 8 0 6.212846 0.121565 2.088108 76 8 0 6.094578 1.912037 3.609131 77 1 0 6.894419 1.665366 4.100759 78 8 0 5.205753 3.640491 1.687074 79 1 0 5.302756 3.771718 2.646281 80 8 0 2.712237 2.204296 1.067196 81 1 0 2.927489 2.046007 0.127588 82 6 0 5.050029 -1.984585 2.332652 83 8 0 6.278465 -2.461684 2.528797 84 8 0 4.067918 -2.662375 2.102952 85 6 0 6.414038 -3.896442 2.449153 86 1 0 6.131893 -4.248280 1.453958 87 1 0 7.466676 -4.096733 2.644499 88 1 0 5.780349 -4.379442 3.196572 89 6 0 -4.548559 3.875027 -1.167986 90 1 0 -3.785668 4.656558 -1.174596 91 1 0 -5.482700 4.245192 -1.587691 92 1 0 -4.697725 3.512415 -0.148392 93 19 0 0.092273 1.722862 0.281612 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0768060 0.0337375 0.0324949 Leave Link 202 at Thu Oct 23 14:04:03 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 9237.8146554049 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 14:04:03 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= 818 820 821 828 829 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 14:04:06 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 14:04:06 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_input0817-190058/Gau-87268.chk" B after Tr= 0.000565 -0.000429 0.001428 Rot= 1.000000 -0.000133 -0.000083 0.000057 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= -3495.87233882510 Leave Link 401 at Thu Oct 23 14:04:26 2014, MaxMem= 1048576000 cpu: 154.1 (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= 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= -3496.10021911931 DIIS: error= 3.69D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10021911931 IErMin= 1 ErrMin= 3.69D-04 ErrMax= 3.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-04 BMatP= 3.00D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.69D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.899 Goal= None Shift= 0.000 RMSDP=3.45D-05 MaxDP=1.88D-03 OVMax= 2.80D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.45D-05 CP: 1.00D+00 E= -3496.10078382957 Delta-E= -0.000564710259 Rises=F Damp=F DIIS: error= 3.97D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10078382957 IErMin= 2 ErrMin= 3.97D-05 ErrMax= 3.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-06 BMatP= 3.00D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.586D-01 0.106D+01 Coeff: -0.586D-01 0.106D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.87D-06 MaxDP=3.99D-04 DE=-5.65D-04 OVMax= 8.34D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.49D-06 CP: 1.00D+00 1.06D+00 E= -3496.10078427227 Delta-E= -0.000000442698 Rises=F Damp=F DIIS: error= 6.54D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.10078427227 IErMin= 2 ErrMin= 3.97D-05 ErrMax= 6.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-06 BMatP= 6.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.481D-01 0.635D+00 0.414D+00 Coeff: -0.481D-01 0.635D+00 0.414D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.82D-06 MaxDP=3.56D-04 DE=-4.43D-07 OVMax= 5.73D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.84D-06 CP: 1.00D+00 1.08D+00 4.92D-01 E= -3496.10079176090 Delta-E= -0.000007488625 Rises=F Damp=F DIIS: error= 1.95D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10079176090 IErMin= 4 ErrMin= 1.95D-05 ErrMax= 1.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-07 BMatP= 6.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-01 0.218D+00 0.225D+00 0.575D+00 Coeff: -0.182D-01 0.218D+00 0.225D+00 0.575D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=1.51D-04 DE=-7.49D-06 OVMax= 1.86D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.97D-07 CP: 1.00D+00 1.08D+00 5.17D-01 6.87D-01 E= -3496.10079211371 Delta-E= -0.000000352811 Rises=F Damp=F DIIS: error= 1.00D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10079211371 IErMin= 5 ErrMin= 1.00D-05 ErrMax= 1.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 6.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.609D-02 0.670D-01 0.990D-01 0.385D+00 0.455D+00 Coeff: -0.609D-02 0.670D-01 0.990D-01 0.385D+00 0.455D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.23D-07 MaxDP=6.68D-05 DE=-3.53D-07 OVMax= 6.86D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.36D-07 CP: 1.00D+00 1.08D+00 5.28D-01 7.62D-01 6.05D-01 E= -3496.10079223015 Delta-E= -0.000000116443 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10079223015 IErMin= 6 ErrMin= 1.59D-06 ErrMax= 1.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-09 BMatP= 1.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.835D-03 0.633D-02 0.227D-01 0.124D+00 0.224D+00 0.624D+00 Coeff: -0.835D-03 0.633D-02 0.227D-01 0.124D+00 0.224D+00 0.624D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=1.19D-05 DE=-1.16D-07 OVMax= 1.28D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.40D-08 CP: 1.00D+00 1.08D+00 5.32D-01 7.76D-01 6.36D-01 CP: 7.31D-01 E= -3496.10079223437 Delta-E= -0.000000004220 Rises=F Damp=F DIIS: error= 5.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10079223437 IErMin= 7 ErrMin= 5.40D-07 ErrMax= 5.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 6.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-03-0.462D-02 0.143D-02 0.257D-01 0.752D-01 0.349D+00 Coeff-Com: 0.553D+00 Coeff: 0.233D-03-0.462D-02 0.143D-02 0.257D-01 0.752D-01 0.349D+00 Coeff: 0.553D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.42D-08 MaxDP=6.28D-06 DE=-4.22D-09 OVMax= 1.51D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.88D-08 CP: 1.00D+00 1.08D+00 5.32D-01 7.77D-01 6.44D-01 CP: 7.73D-01 5.86D-01 E= -3496.10079223574 Delta-E= -0.000000001375 Rises=F Damp=F DIIS: error= 3.78D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.10079223574 IErMin= 8 ErrMin= 3.78D-07 ErrMax= 3.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-10 BMatP= 1.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-03-0.361D-02-0.129D-02 0.405D-02 0.248D-01 0.153D+00 Coeff-Com: 0.342D+00 0.480D+00 Coeff: 0.230D-03-0.361D-02-0.129D-02 0.405D-02 0.248D-01 0.153D+00 Coeff: 0.342D+00 0.480D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.79D-08 MaxDP=1.95D-06 DE=-1.38D-09 OVMax= 6.11D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.14D-08 CP: 1.00D+00 1.08D+00 5.32D-01 7.77D-01 6.47D-01 CP: 7.86D-01 6.67D-01 6.00D-01 E= -3496.10079223574 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -3496.10079223574 IErMin= 9 ErrMin= 1.22D-07 ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-11 BMatP= 1.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.931D-04-0.132D-02-0.969D-03-0.182D-02 0.201D-02 0.322D-01 Coeff-Com: 0.113D+00 0.287D+00 0.570D+00 Coeff: 0.931D-04-0.132D-02-0.969D-03-0.182D-02 0.201D-02 0.322D-01 Coeff: 0.113D+00 0.287D+00 0.570D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.72D-09 MaxDP=6.31D-07 DE= 3.64D-12 OVMax= 1.88D-06 SCF Done: E(RB3LYP) = -3496.10079224 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0075 KE= 3.470071642585D+03 PE=-2.664807966551D+04 EE= 1.044409257528D+04 Leave Link 502 at Thu Oct 23 14:08:42 2014, MaxMem= 1048576000 cpu: 2042.1 (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 14:08:43 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 14:08:43 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 14:10:11 2014, MaxMem= 1048576000 cpu: 704.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.73599982D-01 3.42475406D-02 1.68068402D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063847 -0.000014753 -0.000144798 2 6 0.000244211 -0.000060627 0.000102766 3 6 -0.000082803 0.000002078 -0.000121434 4 6 -0.000040450 0.000235119 0.000234156 5 6 -0.000078446 -0.000126932 -0.000014271 6 1 -0.000015463 0.000028199 0.000040079 7 1 0.000062407 -0.000082005 0.000017558 8 1 -0.000008296 0.000063642 -0.000095472 9 1 -0.000081360 0.000002904 0.000051692 10 8 -0.000152226 -0.000136457 -0.000065609 11 8 0.000012040 0.000324810 0.000092614 12 8 -0.000062936 -0.000062066 0.000008122 13 1 0.000030896 0.000007473 -0.000005625 14 8 0.000042651 -0.000154653 -0.000188516 15 1 -0.000030457 0.000003402 0.000042281 16 6 0.000011260 0.000369844 0.000099318 17 8 -0.000064884 0.000018967 0.000088852 18 8 -0.000014417 -0.000165279 0.000080087 19 6 0.000219821 -0.000199878 -0.000033520 20 1 -0.000077770 0.000106210 0.000047332 21 1 0.000009576 -0.000035575 0.000016500 22 1 -0.000043518 0.000022802 -0.000040540 23 6 0.000327545 0.000012879 -0.000027752 24 6 0.000451598 0.000750331 -0.000150727 25 6 0.000260944 -0.000396704 -0.000187436 26 6 -0.000251178 0.000061580 -0.000118176 27 6 -0.000096187 -0.000051915 -0.000130430 28 1 0.000023527 0.000044928 0.000050480 29 1 0.000061316 0.000040045 -0.000019427 30 1 0.000019184 -0.000039645 0.000017697 31 1 0.000044605 -0.000018768 -0.000014829 32 1 -0.000163200 -0.000114336 0.000067303 33 8 -0.000186332 -0.000430785 -0.000199499 34 8 -0.000455904 -0.000170098 0.000239021 35 8 -0.000047927 0.000252050 0.000136751 36 1 -0.000097581 0.000067377 0.000095923 37 8 0.000293681 -0.000084808 0.000125989 38 1 -0.000104407 0.000070124 -0.000137567 39 6 -0.000222819 -0.000449341 0.000368149 40 8 -0.000003758 0.000050445 -0.000046959 41 8 0.000115999 0.000345502 -0.000256231 42 6 0.000150377 0.000217677 0.000239154 43 6 0.000273844 -0.000330252 0.000213113 44 6 -0.000092351 -0.000116628 0.000077724 45 6 -0.000218164 -0.000032260 0.000152503 46 6 0.000007206 0.000126577 -0.000209413 47 1 -0.000073669 -0.000066699 -0.000033751 48 1 0.000012382 0.000035888 0.000005109 49 1 0.000083794 -0.000006749 0.000008243 50 1 -0.000013153 -0.000013065 0.000056989 51 1 -0.000007212 0.000072774 -0.000004314 52 8 -0.000262992 0.000159821 -0.000238640 53 8 -0.000022687 0.000319871 -0.000186858 54 8 0.000010286 0.000076698 -0.000079566 55 1 -0.000025085 -0.000023703 0.000013349 56 8 0.000170066 -0.000044537 -0.000139565 57 1 0.000022312 -0.000007863 0.000004988 58 6 0.000304852 0.000304014 0.000295195 59 8 -0.000213887 -0.000321202 -0.000344244 60 8 -0.000093251 -0.000068678 -0.000073696 61 6 -0.000110780 0.000044963 0.000087627 62 1 0.000062543 0.000028548 0.000042835 63 1 -0.000012555 0.000010477 -0.000253965 64 1 -0.000034560 -0.000015580 0.000036659 65 6 -0.000254463 -0.000016950 0.000021420 66 6 0.000007376 0.000043911 0.000147771 67 6 0.000016779 -0.000046851 -0.000005059 68 6 0.000025634 0.000136203 -0.000055270 69 6 -0.000018062 -0.000343185 0.000126579 70 1 0.000041876 0.000046261 0.000000305 71 1 0.000012515 -0.000026529 -0.000019959 72 1 0.000003972 -0.000029192 0.000005951 73 1 -0.000010220 0.000018241 -0.000014895 74 1 -0.000008133 0.000022128 -0.000020063 75 8 0.000096148 -0.000038275 -0.000111996 76 8 0.000015920 0.000027544 -0.000085271 77 1 0.000016489 -0.000037960 0.000040670 78 8 -0.000058047 -0.000001927 -0.000013108 79 1 0.000018154 -0.000011449 0.000016313 80 8 0.000076233 -0.000031206 0.000081000 81 1 0.000006993 -0.000049557 -0.000081702 82 6 -0.000038942 0.000051806 -0.000147848 83 8 -0.000022089 0.000014057 0.000072731 84 8 0.000042818 -0.000115680 0.000085378 85 6 0.000009941 0.000037518 0.000003925 86 1 0.000008903 -0.000004758 -0.000005075 87 1 -0.000004269 -0.000012623 -0.000000511 88 1 -0.000002775 -0.000009113 -0.000000715 89 6 0.000053320 0.000016267 0.000024155 90 1 -0.000007856 0.000000213 0.000006035 91 1 0.000002959 -0.000002920 -0.000017501 92 1 0.000011134 -0.000023129 -0.000010646 93 19 0.000127580 -0.000049027 0.000264059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750331 RMS 0.000141396 Leave Link 716 at Thu Oct 23 14:10:11 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000518224 RMS 0.000081309 Search for a local minimum. Step number 36 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .81309D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 32 33 34 35 36 DE= -3.61D-05 DEPred=-3.07D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 2.4175D+00 3.4604D-01 Trust test= 1.18D+00 RLast= 1.15D-01 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 -1 1 1 1 1 1 1 0 1 1 0 -1 1 0 1 ITU= 1 1 1 1 1 1 0 0 -1 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00103 0.00206 0.00237 0.00290 0.00374 Eigenvalues --- 0.00509 0.00555 0.00563 0.00737 0.00768 Eigenvalues --- 0.00908 0.00947 0.01081 0.01133 0.01258 Eigenvalues --- 0.01333 0.01377 0.01406 0.01453 0.01484 Eigenvalues --- 0.01495 0.01501 0.01507 0.01510 0.01547 Eigenvalues --- 0.01564 0.01617 0.01631 0.01662 0.01708 Eigenvalues --- 0.01739 0.01781 0.01847 0.01854 0.01978 Eigenvalues --- 0.02156 0.02231 0.02238 0.02289 0.02325 Eigenvalues --- 0.02429 0.02512 0.02704 0.02790 0.02899 Eigenvalues --- 0.03093 0.03273 0.03288 0.03522 0.03720 Eigenvalues --- 0.03844 0.04035 0.04112 0.04294 0.04336 Eigenvalues --- 0.04356 0.04511 0.04545 0.04582 0.04651 Eigenvalues --- 0.04755 0.04868 0.04883 0.04942 0.04987 Eigenvalues --- 0.05024 0.05093 0.05142 0.05225 0.05263 Eigenvalues --- 0.05320 0.05448 0.05531 0.05617 0.05873 Eigenvalues --- 0.05954 0.06018 0.06132 0.06209 0.06263 Eigenvalues --- 0.06349 0.06479 0.06539 0.06592 0.06729 Eigenvalues --- 0.06806 0.06846 0.07036 0.07071 0.07144 Eigenvalues --- 0.07196 0.07297 0.07375 0.07423 0.07832 Eigenvalues --- 0.07886 0.08038 0.08166 0.08248 0.08266 Eigenvalues --- 0.08463 0.08546 0.08869 0.09181 0.09605 Eigenvalues --- 0.10103 0.10302 0.10322 0.10352 0.10365 Eigenvalues --- 0.10434 0.10768 0.10788 0.10799 0.10808 Eigenvalues --- 0.10914 0.11060 0.11426 0.11979 0.12666 Eigenvalues --- 0.12867 0.13082 0.13853 0.14205 0.14932 Eigenvalues --- 0.15409 0.15502 0.15842 0.15907 0.15930 Eigenvalues --- 0.15979 0.15983 0.15995 0.15998 0.16000 Eigenvalues --- 0.16001 0.16002 0.16008 0.16016 0.16023 Eigenvalues --- 0.16028 0.16058 0.16183 0.16255 0.16393 Eigenvalues --- 0.16723 0.16998 0.17141 0.17480 0.17890 Eigenvalues --- 0.18244 0.18757 0.18954 0.19268 0.19357 Eigenvalues --- 0.19852 0.20078 0.20094 0.20530 0.21335 Eigenvalues --- 0.21732 0.21950 0.22996 0.23839 0.23877 Eigenvalues --- 0.24356 0.24493 0.24612 0.24927 0.24996 Eigenvalues --- 0.25035 0.25167 0.25386 0.25614 0.25670 Eigenvalues --- 0.25881 0.26065 0.26134 0.26344 0.26620 Eigenvalues --- 0.26809 0.26983 0.27041 0.27224 0.27398 Eigenvalues --- 0.27663 0.28272 0.28480 0.28945 0.29716 Eigenvalues --- 0.30320 0.30814 0.30945 0.31092 0.31205 Eigenvalues --- 0.31335 0.31458 0.31482 0.31506 0.31548 Eigenvalues --- 0.31601 0.31627 0.31677 0.31736 0.31777 Eigenvalues --- 0.31859 0.31901 0.31937 0.32100 0.32222 Eigenvalues --- 0.32679 0.33952 0.34135 0.34226 0.34231 Eigenvalues --- 0.34239 0.34242 0.34246 0.34261 0.34379 Eigenvalues --- 0.34452 0.34458 0.34460 0.35069 0.37642 Eigenvalues --- 0.37895 0.38838 0.39189 0.39803 0.40113 Eigenvalues --- 0.40640 0.41049 0.41171 0.41944 0.42159 Eigenvalues --- 0.42851 0.43226 0.43377 0.43541 0.43579 Eigenvalues --- 0.43699 0.44035 0.44176 0.44670 0.44891 Eigenvalues --- 0.45363 0.45702 0.46006 0.46435 0.47108 Eigenvalues --- 0.48861 0.52301 0.52575 0.53162 0.54206 Eigenvalues --- 0.55454 0.56168 0.57213 0.57738 0.58024 Eigenvalues --- 0.58074 0.58116 0.58179 0.58206 0.59709 Eigenvalues --- 0.69750 0.76930 0.91705 0.96938 0.98123 Eigenvalues --- 0.98810 1.16881 2.85065 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-7.72578256D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.66D-05 SmlDif= 1.00D-05 RMS Error= 0.2787434773D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.21875 0.14292 -0.05784 -0.58398 0.28016 Iteration 1 RMS(Cart)= 0.00753798 RMS(Int)= 0.00007095 Iteration 2 RMS(Cart)= 0.00013614 RMS(Int)= 0.00004628 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004628 ITry= 1 IFail=0 DXMaxC= 5.67D-02 DCOld= 1.00D+10 DXMaxT= 1.44D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53703 0.00004 -0.00018 0.00007 -0.00011 2.53692 R2 2.57358 0.00010 0.00036 -0.00014 0.00021 2.57380 R3 2.83759 0.00022 0.00014 0.00043 0.00057 2.83816 R4 2.88917 0.00011 -0.00043 0.00027 -0.00016 2.88901 R5 2.06306 -0.00005 -0.00019 -0.00009 -0.00028 2.06278 R6 2.74300 -0.00003 0.00073 0.00008 0.00081 2.74381 R7 2.62269 0.00020 -0.00003 0.00021 0.00018 2.62286 R8 2.89155 0.00002 -0.00017 0.00026 0.00010 2.89164 R9 2.07468 -0.00003 0.00016 -0.00010 0.00006 2.07474 R10 2.67178 -0.00003 -0.00007 0.00009 0.00003 2.67180 R11 2.85058 -0.00011 0.00004 -0.00015 -0.00011 2.85047 R12 2.07663 -0.00004 0.00004 -0.00014 -0.00010 2.07653 R13 2.70132 0.00018 0.00005 0.00038 0.00043 2.70175 R14 2.04917 -0.00011 0.00038 -0.00022 0.00016 2.04933 R15 2.71244 0.00023 -0.00014 0.00039 0.00025 2.71269 R16 1.83580 0.00001 -0.00005 0.00003 -0.00001 1.83578 R17 1.83317 0.00003 -0.00007 0.00005 -0.00002 1.83315 R18 2.52295 0.00005 -0.00026 0.00001 -0.00024 2.52271 R19 2.30753 -0.00007 -0.00015 -0.00006 -0.00022 2.30731 R20 2.73044 -0.00012 -0.00017 -0.00017 -0.00034 2.73010 R21 2.06467 -0.00004 0.00021 -0.00013 0.00009 2.06476 R22 2.06160 -0.00001 0.00010 0.00001 0.00011 2.06172 R23 2.06127 0.00006 -0.00017 0.00012 -0.00005 2.06122 R24 2.95824 -0.00002 -0.00007 0.00077 0.00069 2.95893 R25 2.07076 -0.00003 -0.00019 -0.00008 -0.00027 2.07049 R26 2.68169 -0.00022 0.00080 -0.00021 0.00072 2.68241 R27 2.90008 0.00000 -0.00019 0.00012 -0.00013 2.89995 R28 2.92057 -0.00004 -0.00059 -0.00010 -0.00066 2.91990 R29 2.06753 0.00012 0.00036 0.00007 0.00046 2.06800 R30 2.69974 -0.00033 -0.00036 -0.00068 -0.00101 2.69873 R31 2.65128 -0.00038 0.00097 0.00006 0.00102 2.65230 R32 2.92157 0.00011 0.00018 0.00051 0.00071 2.92228 R33 2.07731 -0.00005 0.00010 -0.00010 0.00000 2.07730 R34 2.67372 -0.00040 -0.00017 -0.00076 -0.00093 2.67279 R35 2.90041 0.00009 0.00040 0.00001 0.00039 2.90080 R36 2.08176 -0.00002 0.00000 -0.00011 -0.00011 2.08165 R37 2.67062 -0.00012 0.00014 -0.00014 0.00000 2.67063 R38 2.06262 -0.00002 0.00007 -0.00004 0.00003 2.06266 R39 5.62580 0.00002 -0.01487 -0.00402 -0.01870 5.60710 R40 2.72402 0.00015 0.00031 0.00067 0.00103 2.72506 R41 5.68327 0.00002 -0.02171 -0.00865 -0.03038 5.65290 R42 1.85406 -0.00006 0.00006 -0.00007 -0.00001 1.85406 R43 1.83627 -0.00004 0.00004 -0.00007 -0.00003 1.83624 R44 2.51275 -0.00002 -0.00015 -0.00002 -0.00018 2.51258 R45 2.30098 -0.00003 -0.00018 0.00006 -0.00030 2.30068 R46 2.73149 -0.00003 -0.00002 -0.00009 -0.00011 2.73138 R47 5.13249 -0.00001 -0.00834 0.00260 -0.00589 5.12659 R48 2.90844 0.00007 0.00010 0.00016 0.00024 2.90869 R49 2.07504 -0.00003 -0.00011 -0.00002 -0.00013 2.07491 R50 2.69987 -0.00012 -0.00001 -0.00045 -0.00046 2.69942 R51 2.88252 -0.00004 0.00017 -0.00027 -0.00005 2.88246 R52 2.89697 -0.00012 -0.00011 -0.00021 -0.00031 2.89666 R53 2.07096 -0.00002 0.00023 -0.00006 0.00017 2.07113 R54 2.72797 0.00032 -0.00013 0.00046 0.00033 2.72831 R55 2.63861 -0.00012 -0.00023 -0.00041 -0.00063 2.63797 R56 2.93140 -0.00012 -0.00061 -0.00001 -0.00062 2.93078 R57 2.07878 -0.00002 0.00010 -0.00005 0.00005 2.07883 R58 2.68033 0.00003 -0.00036 0.00001 -0.00034 2.67999 R59 2.91924 0.00013 0.00010 0.00024 0.00034 2.91958 R60 2.07466 0.00003 -0.00006 0.00010 0.00004 2.07469 R61 2.69794 -0.00011 0.00064 -0.00015 0.00050 2.69844 R62 2.05811 -0.00004 0.00011 -0.00015 -0.00003 2.05807 R63 2.72255 -0.00009 -0.00044 -0.00014 -0.00057 2.72198 R64 1.83933 -0.00002 -0.00002 -0.00003 -0.00004 1.83928 R65 1.83473 0.00002 0.00004 0.00001 0.00004 1.83477 R66 2.55643 -0.00036 0.00037 -0.00072 -0.00038 2.55604 R67 2.27924 0.00009 -0.00013 0.00015 0.00002 2.27925 R68 2.73804 0.00002 0.00000 0.00014 0.00014 2.73818 R69 5.45359 0.00001 0.00322 0.00589 0.00907 5.46267 R70 2.06052 -0.00001 0.00003 0.00001 0.00004 2.06056 R71 2.06492 -0.00005 -0.00009 -0.00021 -0.00020 2.06471 R72 2.05991 0.00000 -0.00006 0.00000 -0.00006 2.05985 R73 7.10450 0.00013 0.02093 0.01613 0.03701 7.14151 R74 2.89222 -0.00007 -0.00019 -0.00016 -0.00035 2.89187 R75 2.08136 0.00000 -0.00008 0.00000 -0.00008 2.08128 R76 2.68750 0.00013 0.00043 0.00021 0.00064 2.68814 R77 2.89130 0.00003 -0.00009 0.00015 0.00006 2.89136 R78 2.91040 -0.00002 0.00003 0.00016 0.00019 2.91059 R79 2.06827 0.00001 0.00004 0.00000 0.00004 2.06831 R80 2.67480 0.00003 0.00010 0.00006 0.00016 2.67496 R81 2.67321 -0.00005 -0.00015 -0.00018 -0.00033 2.67288 R82 2.91160 -0.00002 -0.00011 0.00006 -0.00005 2.91155 R83 2.07014 0.00003 -0.00001 -0.00001 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0.00055 0.00084 -1.08283 D286 1.00767 0.00001 -0.00496 -0.00288 -0.00784 0.99983 D287 -1.15908 0.00003 -0.00473 -0.00252 -0.00724 -1.16633 D288 3.07781 0.00003 -0.00488 -0.00267 -0.00754 3.07026 D289 3.09771 -0.00003 -0.00014 0.00032 0.00019 3.09790 D290 0.00467 0.00005 -0.00016 0.00096 0.00080 0.00547 D291 1.06796 0.00001 -0.00038 0.00024 -0.00015 1.06782 D292 -3.13041 0.00001 -0.00038 0.00023 -0.00015 -3.13056 D293 -1.04130 0.00001 -0.00038 0.00022 -0.00016 -1.04146 Item Value Threshold Converged? Maximum Force 0.000518 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.056678 0.001800 NO RMS Displacement 0.007536 0.001200 NO Predicted change in Energy=-2.173643D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 14:10:11 2014, MaxMem= 1048576000 cpu: 2.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -3.570551 -0.519986 1.772301 2 6 0 -4.417920 -0.908779 -0.443836 3 6 0 -5.767154 -1.198760 0.213970 4 6 0 -5.542588 -2.006765 1.493886 5 6 0 -4.449290 -1.375044 2.319062 6 1 0 -6.351848 -1.808419 -0.487348 7 1 0 -6.483087 -2.000421 2.062126 8 1 0 -4.370766 -1.625505 3.371277 9 1 0 -3.927990 -1.849647 -0.701270 10 8 0 -3.550635 -0.169914 0.456217 11 8 0 -4.644508 -0.088854 -1.540565 12 8 0 -6.430506 -0.001448 0.568089 13 1 0 -6.506562 0.523206 -0.245962 14 8 0 -5.208859 -3.329615 1.066389 15 1 0 -5.070980 -3.883381 1.850830 16 6 0 -2.413599 0.109353 2.494148 17 8 0 -2.525149 0.482500 3.771035 18 8 0 -1.342402 0.265490 1.929394 19 6 0 -3.775420 0.751507 4.443075 20 1 0 -4.029515 -0.091971 5.089458 21 1 0 -3.592069 1.635072 5.056267 22 1 0 -4.582290 0.939524 3.733603 23 6 0 -2.725812 1.041979 -2.733627 24 6 0 -1.229542 -0.585364 -1.761391 25 6 0 -1.907722 -1.824274 -2.388009 26 6 0 -3.179681 -1.393452 -3.154737 27 6 0 -3.827010 -0.071082 -2.720405 28 1 0 -2.749746 1.496047 -3.730481 29 1 0 -2.183213 -2.493372 -1.560489 30 1 0 -2.818862 -1.194533 -4.176343 31 1 0 -4.555322 0.192398 -3.489518 32 1 0 -1.684282 -0.409050 -0.781749 33 8 0 -1.395504 0.569808 -2.584511 34 8 0 0.140917 -0.699949 -1.480976 35 8 0 -1.132775 -2.531791 -3.336348 36 1 0 -0.399478 -2.973827 -2.857299 37 8 0 -4.178121 -2.393622 -3.158235 38 1 0 -3.785228 -3.186430 -3.559841 39 6 0 -3.002023 2.175232 -1.736430 40 8 0 -4.150581 2.782009 -2.020099 41 8 0 -2.243772 2.511744 -0.845340 42 6 0 2.025053 0.424962 -2.487363 43 6 0 2.819500 -0.572601 -0.400059 44 6 0 3.131148 -1.755720 -1.323490 45 6 0 1.990236 -2.035014 -2.336216 46 6 0 1.092672 -0.797565 -2.559912 47 1 0 2.895248 0.227764 -3.127258 48 1 0 3.263292 -2.633160 -0.673265 49 1 0 2.481524 -2.261455 -3.291570 50 1 0 0.585812 -0.845620 -3.522662 51 1 0 1.994425 -0.836560 0.271345 52 8 0 2.449170 0.612825 -1.136305 53 8 0 3.969916 -0.272135 0.331345 54 8 0 4.299961 -1.492857 -2.082463 55 1 0 4.972851 -1.162830 -1.461474 56 8 0 1.161160 -3.122685 -1.925538 57 1 0 1.680983 -3.940837 -1.981161 58 6 0 1.392867 1.695202 -3.047248 59 8 0 1.310119 2.701683 -2.147429 60 8 0 1.055350 1.778323 -4.202203 61 6 0 0.815715 3.959521 -2.669882 62 1 0 1.270885 4.170395 -3.638038 63 1 0 -0.270641 3.908670 -2.774835 64 1 0 1.097087 4.711986 -1.933147 65 6 0 4.985662 -0.466534 2.494304 66 6 0 6.256733 1.525398 2.255029 67 6 0 5.138719 2.246162 1.478621 68 6 0 3.769125 1.642903 1.844865 69 6 0 3.804525 0.109778 1.710318 70 1 0 4.814777 -0.265509 3.563600 71 1 0 5.316592 2.080694 0.410433 72 1 0 3.538783 1.891607 2.886144 73 1 0 2.873938 -0.325511 2.091986 74 1 0 7.237976 1.822204 1.871613 75 8 0 6.214911 0.120746 2.084961 76 8 0 6.097583 1.910829 3.606593 77 1 0 6.898770 1.665625 4.096727 78 8 0 5.203860 3.638895 1.685755 79 1 0 5.302283 3.770558 2.644749 80 8 0 2.710115 2.199743 1.070867 81 1 0 2.927270 2.047604 0.130775 82 6 0 5.055162 -1.986468 2.333068 83 8 0 6.283838 -2.461444 2.533781 84 8 0 4.075018 -2.666145 2.100887 85 6 0 6.422245 -3.895861 2.455127 86 1 0 6.144165 -4.248659 1.459111 87 1 0 7.474554 -4.094305 2.654141 88 1 0 5.786901 -4.379856 3.200530 89 6 0 -4.540814 3.873638 -1.156851 90 1 0 -3.776178 4.653452 -1.164001 91 1 0 -5.476030 4.247447 -1.570893 92 1 0 -4.686202 3.507231 -0.138066 93 19 0 0.092094 1.716294 0.281909 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0767913 0.0337324 0.0324694 Leave Link 202 at Thu Oct 23 14:10:11 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 9236.9542342643 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 14:10:11 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= 818 820 821 827 828 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 14:10:14 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 14:10:15 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_input0817-190058/Gau-87268.chk" B after Tr= 0.000556 -0.000469 -0.000746 Rot= 1.000000 -0.000066 0.000019 0.000027 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= -3495.87222461423 Leave Link 401 at Thu Oct 23 14:10:34 2014, MaxMem= 1048576000 cpu: 153.8 (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= 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= -3496.10021075284 DIIS: error= 5.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10021075284 IErMin= 1 ErrMin= 5.17D-04 ErrMax= 5.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-04 BMatP= 3.22D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.899 Goal= None Shift= 0.000 RMSDP=3.64D-05 MaxDP=2.84D-03 OVMax= 3.50D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.64D-05 CP: 1.00D+00 E= -3496.10081221677 Delta-E= -0.000601463926 Rises=F Damp=F DIIS: error= 6.26D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10081221677 IErMin= 2 ErrMin= 6.26D-05 ErrMax= 6.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-06 BMatP= 3.22D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.514D-01 0.105D+01 Coeff: -0.514D-01 0.105D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=8.22D-06 MaxDP=5.43D-04 DE=-6.01D-04 OVMax= 1.06D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.00D-06 CP: 1.00D+00 1.05D+00 E= -3496.10080801195 Delta-E= 0.000004204818 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.10081221677 IErMin= 2 ErrMin= 6.26D-05 ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-05 BMatP= 8.10D-06 IDIUse=3 WtCom= 4.57D-01 WtEn= 5.43D-01 Coeff-Com: -0.505D-01 0.666D+00 0.384D+00 Coeff-En: 0.000D+00 0.605D+00 0.395D+00 Coeff: -0.230D-01 0.633D+00 0.390D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.14D-06 MaxDP=4.82D-04 DE= 4.20D-06 OVMax= 9.18D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.03D-06 CP: 1.00D+00 1.07D+00 4.18D-01 E= -3496.10082141589 Delta-E= -0.000013403940 Rises=F Damp=F DIIS: error= 3.29D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10082141589 IErMin= 4 ErrMin= 3.29D-05 ErrMax= 3.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 8.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-01 0.222D+00 0.224D+00 0.574D+00 Coeff: -0.196D-01 0.222D+00 0.224D+00 0.574D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=1.46D-04 DE=-1.34D-05 OVMax= 2.39D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.91D-07 CP: 1.00D+00 1.08D+00 4.65D-01 6.58D-01 E= -3496.10082205306 Delta-E= -0.000000637170 Rises=F Damp=F DIIS: error= 9.63D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10082205306 IErMin= 5 ErrMin= 9.63D-06 ErrMax= 9.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.682D-02 0.669D-01 0.103D+00 0.385D+00 0.452D+00 Coeff: -0.682D-02 0.669D-01 0.103D+00 0.385D+00 0.452D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.84D-07 MaxDP=4.98D-05 DE=-6.37D-07 OVMax= 7.01D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.60D-07 CP: 1.00D+00 1.08D+00 4.76D-01 7.48D-01 6.03D-01 E= -3496.10082221049 Delta-E= -0.000000157424 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10082221049 IErMin= 6 ErrMin= 1.53D-06 ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-09 BMatP= 2.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-02 0.865D-02 0.274D-01 0.131D+00 0.219D+00 0.615D+00 Coeff: -0.128D-02 0.865D-02 0.274D-01 0.131D+00 0.219D+00 0.615D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=1.12D-05 DE=-1.57D-07 OVMax= 1.54D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.00D-08 CP: 1.00D+00 1.08D+00 4.80D-01 7.59D-01 6.30D-01 CP: 6.85D-01 E= -3496.10082221530 Delta-E= -0.000000004819 Rises=F Damp=F DIIS: error= 7.94D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10082221530 IErMin= 7 ErrMin= 7.94D-07 ErrMax= 7.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 7.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.840D-04-0.360D-02 0.334D-02 0.293D-01 0.717D-01 0.347D+00 Coeff-Com: 0.552D+00 Coeff: 0.840D-04-0.360D-02 0.334D-02 0.293D-01 0.717D-01 0.347D+00 Coeff: 0.552D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.57D-08 MaxDP=6.56D-06 DE=-4.82D-09 OVMax= 1.16D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.04D-08 CP: 1.00D+00 1.08D+00 4.80D-01 7.61D-01 6.39D-01 CP: 7.40D-01 6.33D-01 E= -3496.10082221563 Delta-E= -0.000000000329 Rises=F Damp=F DIIS: error= 4.30D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.10082221563 IErMin= 8 ErrMin= 4.30D-07 ErrMax= 4.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-10 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-03-0.354D-02-0.110D-02 0.385D-02 0.214D-01 0.158D+00 Coeff-Com: 0.368D+00 0.453D+00 Coeff: 0.210D-03-0.354D-02-0.110D-02 0.385D-02 0.214D-01 0.158D+00 Coeff: 0.368D+00 0.453D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.78D-08 MaxDP=3.35D-06 DE=-3.29D-10 OVMax= 4.38D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.06D-08 CP: 1.00D+00 1.08D+00 4.80D-01 7.61D-01 6.41D-01 CP: 7.53D-01 6.81D-01 5.64D-01 E= -3496.10082221648 Delta-E= -0.000000000851 Rises=F Damp=F DIIS: error= 8.76D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.10082221648 IErMin= 9 ErrMin= 8.76D-08 ErrMax= 8.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-11 BMatP= 2.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.958D-04-0.139D-02-0.886D-03-0.120D-02 0.285D-02 0.410D-01 Coeff-Com: 0.126D+00 0.235D+00 0.599D+00 Coeff: 0.958D-04-0.139D-02-0.886D-03-0.120D-02 0.285D-02 0.410D-01 Coeff: 0.126D+00 0.235D+00 0.599D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.25D-09 MaxDP=5.65D-07 DE=-8.51D-10 OVMax= 1.01D-06 SCF Done: E(RB3LYP) = -3496.10082222 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0075 KE= 3.470074159802D+03 PE=-2.664634598507D+04 EE= 1.044321676878D+04 Leave Link 502 at Thu Oct 23 14:14:49 2014, MaxMem= 1048576000 cpu: 2037.0 (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 14:14:50 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 14:14:50 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 14:16:19 2014, MaxMem= 1048576000 cpu: 707.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.73988150D-01 3.34959485D-02 1.68897239D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000235866 0.000057353 -0.000188545 2 6 0.000251354 0.000044922 0.000236142 3 6 -0.000147715 -0.000032048 -0.000093099 4 6 -0.000019470 0.000134274 0.000178536 5 6 -0.000175828 -0.000077735 0.000037153 6 1 -0.000005510 0.000019172 0.000064278 7 1 0.000064604 -0.000040904 0.000049098 8 1 0.000003605 -0.000018935 -0.000157050 9 1 -0.000043581 -0.000002764 -0.000031886 10 8 -0.000161600 -0.000259775 -0.000008495 11 8 0.000085459 0.000252125 0.000085014 12 8 -0.000041230 -0.000053748 0.000007976 13 1 0.000042344 0.000005486 -0.000010052 14 8 0.000020102 -0.000064641 -0.000175787 15 1 -0.000033616 -0.000020391 0.000048094 16 6 -0.000270627 0.000304636 -0.000158028 17 8 0.000059162 0.000118256 0.000111877 18 8 0.000119296 -0.000101757 0.000052798 19 6 0.000084021 -0.000222754 0.000070962 20 1 -0.000078344 0.000117773 0.000033627 21 1 0.000038837 -0.000059877 0.000034527 22 1 -0.000011068 0.000039887 -0.000065339 23 6 0.000494497 -0.000186198 -0.000059587 24 6 0.000424647 0.000480519 0.000037235 25 6 -0.000070110 -0.000243195 -0.000011787 26 6 -0.000271123 0.000041131 -0.000038828 27 6 -0.000072283 -0.000161181 -0.000270714 28 1 -0.000075961 0.000011409 0.000041447 29 1 0.000038209 0.000064561 0.000002155 30 1 0.000012473 -0.000041595 0.000024349 31 1 0.000046098 0.000026475 0.000009104 32 1 -0.000125768 -0.000168128 -0.000026863 33 8 -0.000348051 0.000013530 0.000059704 34 8 -0.000496287 -0.000360563 -0.000182444 35 8 0.000183112 0.000130218 0.000117243 36 1 -0.000061116 -0.000045159 -0.000024772 37 8 0.000256231 -0.000088240 0.000101112 38 1 -0.000089700 0.000064371 -0.000126437 39 6 -0.000059621 -0.000021641 -0.000237364 40 8 -0.000132877 -0.000057749 0.000022715 41 8 0.000230336 0.000160207 0.000136406 42 6 0.000037106 0.000130772 0.000064484 43 6 0.000172964 -0.000342219 0.000057805 44 6 -0.000177058 -0.000025130 0.000154940 45 6 -0.000243357 -0.000239501 0.000103376 46 6 0.000079664 0.000258445 -0.000041793 47 1 -0.000073510 -0.000026941 -0.000012063 48 1 0.000028597 0.000028845 -0.000021588 49 1 0.000033159 0.000035688 -0.000031847 50 1 0.000007468 -0.000070320 0.000044878 51 1 -0.000006937 0.000095624 -0.000013188 52 8 -0.000218851 0.000129130 -0.000014229 53 8 0.000061825 0.000314131 -0.000210952 54 8 0.000104169 0.000022658 -0.000105130 55 1 -0.000012305 -0.000009137 0.000024851 56 8 0.000159742 0.000188356 -0.000098525 57 1 -0.000015572 -0.000015754 0.000003514 58 6 0.000467838 0.000361900 0.000263788 59 8 -0.000212257 -0.000334721 -0.000252269 60 8 -0.000193645 -0.000107065 -0.000091435 61 6 -0.000130139 -0.000071514 0.000181955 62 1 0.000061939 0.000017357 0.000034552 63 1 -0.000009224 0.000128399 -0.000288607 64 1 -0.000042493 -0.000004958 0.000028952 65 6 -0.000078394 0.000020232 -0.000037073 66 6 0.000037431 0.000029981 0.000026591 67 6 0.000037430 -0.000049299 0.000044531 68 6 0.000010378 0.000083133 -0.000042613 69 6 -0.000095093 -0.000239912 0.000232413 70 1 0.000001351 0.000033861 0.000004985 71 1 0.000003780 -0.000021056 -0.000025080 72 1 0.000002949 -0.000050964 0.000020836 73 1 0.000028069 0.000017409 -0.000014706 74 1 -0.000015427 0.000015916 -0.000014693 75 8 -0.000026242 -0.000032509 -0.000032173 76 8 -0.000012891 0.000061213 -0.000027611 77 1 0.000027946 -0.000052526 0.000041356 78 8 -0.000060004 -0.000003586 -0.000020054 79 1 0.000015098 -0.000014722 0.000023081 80 8 0.000127188 0.000059491 0.000109688 81 1 -0.000015256 -0.000084740 -0.000123450 82 6 0.000091082 0.000042327 -0.000073360 83 8 -0.000088014 0.000075366 0.000035691 84 8 -0.000020798 -0.000088878 0.000049743 85 6 0.000009614 -0.000044642 0.000005205 86 1 0.000009773 0.000004161 -0.000002485 87 1 -0.000005495 -0.000004189 -0.000001110 88 1 -0.000000678 0.000002982 -0.000002867 89 6 0.000018116 0.000006644 0.000030675 90 1 -0.000003684 -0.000007822 0.000003552 91 1 -0.000000581 0.000005301 -0.000005500 92 1 0.000002516 0.000013124 0.000000667 93 19 0.000221947 0.000002338 0.000317817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496287 RMS 0.000132318 Leave Link 716 at Thu Oct 23 14:16:19 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. Internal Forces: Max 0.000406410 RMS 0.000064962 Search for a local minimum. Step number 37 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .64962D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 DE= -3.00D-05 DEPred=-2.17D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.4175D+00 4.1810D-01 Trust test= 1.38D+00 RLast= 1.39D-01 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 1 1 1 0 1 1 0 -1 1 0 ITU= 1 1 1 1 1 1 1 0 0 -1 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00094 0.00204 0.00235 0.00269 0.00371 Eigenvalues --- 0.00507 0.00555 0.00557 0.00735 0.00763 Eigenvalues --- 0.00891 0.00948 0.01064 0.01132 0.01252 Eigenvalues --- 0.01304 0.01342 0.01405 0.01454 0.01479 Eigenvalues --- 0.01495 0.01501 0.01507 0.01509 0.01542 Eigenvalues --- 0.01564 0.01621 0.01633 0.01666 0.01708 Eigenvalues --- 0.01743 0.01830 0.01844 0.01861 0.01992 Eigenvalues --- 0.02147 0.02233 0.02241 0.02315 0.02361 Eigenvalues --- 0.02439 0.02511 0.02710 0.02792 0.02859 Eigenvalues --- 0.03104 0.03249 0.03279 0.03500 0.03720 Eigenvalues --- 0.03847 0.04035 0.04099 0.04304 0.04341 Eigenvalues --- 0.04362 0.04511 0.04545 0.04581 0.04650 Eigenvalues --- 0.04751 0.04864 0.04894 0.04966 0.04979 Eigenvalues --- 0.05022 0.05139 0.05166 0.05228 0.05266 Eigenvalues --- 0.05318 0.05447 0.05543 0.05621 0.05884 Eigenvalues --- 0.05948 0.06019 0.06140 0.06222 0.06297 Eigenvalues --- 0.06353 0.06514 0.06542 0.06591 0.06731 Eigenvalues --- 0.06807 0.06846 0.07048 0.07069 0.07152 Eigenvalues --- 0.07200 0.07307 0.07359 0.07433 0.07837 Eigenvalues --- 0.07891 0.08022 0.08179 0.08256 0.08303 Eigenvalues --- 0.08420 0.08623 0.08860 0.09176 0.09598 Eigenvalues --- 0.10094 0.10294 0.10318 0.10351 0.10376 Eigenvalues --- 0.10463 0.10783 0.10792 0.10807 0.10832 Eigenvalues --- 0.10910 0.11058 0.11419 0.11968 0.12633 Eigenvalues --- 0.13045 0.13061 0.13831 0.14177 0.14912 Eigenvalues --- 0.15405 0.15501 0.15866 0.15901 0.15920 Eigenvalues --- 0.15977 0.15987 0.15995 0.15997 0.16000 Eigenvalues --- 0.16001 0.16001 0.16007 0.16017 0.16023 Eigenvalues --- 0.16027 0.16052 0.16202 0.16237 0.16518 Eigenvalues --- 0.16652 0.17037 0.17221 0.17514 0.17918 Eigenvalues --- 0.18247 0.18757 0.18950 0.19213 0.19316 Eigenvalues --- 0.19837 0.20057 0.20092 0.20478 0.21324 Eigenvalues --- 0.21734 0.21848 0.22967 0.23873 0.24004 Eigenvalues --- 0.24291 0.24449 0.24565 0.24911 0.24995 Eigenvalues --- 0.25035 0.25193 0.25355 0.25458 0.25650 Eigenvalues --- 0.25873 0.25964 0.26125 0.26339 0.26616 Eigenvalues --- 0.26806 0.26973 0.27028 0.27233 0.27395 Eigenvalues --- 0.27624 0.28300 0.28528 0.28953 0.29745 Eigenvalues --- 0.30297 0.30804 0.30940 0.31078 0.31205 Eigenvalues --- 0.31331 0.31445 0.31481 0.31491 0.31544 Eigenvalues --- 0.31600 0.31624 0.31656 0.31733 0.31769 Eigenvalues --- 0.31859 0.31906 0.31947 0.32096 0.32109 Eigenvalues --- 0.32654 0.33952 0.34134 0.34228 0.34236 Eigenvalues --- 0.34240 0.34242 0.34246 0.34278 0.34379 Eigenvalues --- 0.34454 0.34459 0.34462 0.34756 0.37610 Eigenvalues --- 0.37653 0.39037 0.39165 0.39641 0.40030 Eigenvalues --- 0.40629 0.40998 0.41359 0.41958 0.42100 Eigenvalues --- 0.42847 0.43227 0.43378 0.43547 0.43681 Eigenvalues --- 0.43741 0.44072 0.44224 0.44442 0.44771 Eigenvalues --- 0.45363 0.45696 0.45848 0.46424 0.47202 Eigenvalues --- 0.48746 0.52256 0.52481 0.53185 0.54202 Eigenvalues --- 0.55437 0.56155 0.57233 0.57739 0.58025 Eigenvalues --- 0.58073 0.58118 0.58181 0.58206 0.60670 Eigenvalues --- 0.69123 0.76713 0.91112 0.96952 0.98144 Eigenvalues --- 0.98839 1.16304 2.86101 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-5.21661278D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.92D-05 SmlDif= 1.00D-05 RMS Error= 0.2123586759D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.49788 -0.25380 -0.51539 0.14298 0.12833 Iteration 1 RMS(Cart)= 0.00640892 RMS(Int)= 0.00003060 Iteration 2 RMS(Cart)= 0.00006589 RMS(Int)= 0.00000838 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000838 ITry= 1 IFail=0 DXMaxC= 5.32D-02 DCOld= 1.00D+10 DXMaxT= 1.44D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53692 0.00015 -0.00010 0.00018 0.00007 2.53699 R2 2.57380 -0.00017 0.00024 -0.00040 -0.00016 2.57364 R3 2.83816 0.00009 0.00056 -0.00021 0.00035 2.83850 R4 2.88901 0.00013 -0.00008 0.00031 0.00023 2.88924 R5 2.06278 -0.00001 -0.00017 -0.00001 -0.00018 2.06260 R6 2.74381 -0.00020 0.00034 -0.00006 0.00028 2.74409 R7 2.62286 0.00010 0.00027 -0.00007 0.00020 2.62307 R8 2.89164 0.00001 0.00012 -0.00003 0.00009 2.89173 R9 2.07474 -0.00005 0.00000 -0.00004 -0.00003 2.07471 R10 2.67180 -0.00004 -0.00001 -0.00007 -0.00008 2.67173 R11 2.85047 -0.00006 -0.00009 -0.00017 -0.00026 2.85021 R12 2.07653 -0.00003 -0.00012 -0.00003 -0.00014 2.07638 R13 2.70175 0.00011 0.00043 0.00013 0.00057 2.70232 R14 2.04933 -0.00015 0.00005 -0.00011 -0.00006 2.04927 R15 2.71269 0.00012 0.00018 0.00011 0.00028 2.71297 R16 1.83578 0.00001 0.00000 0.00000 -0.00001 1.83578 R17 1.83315 0.00005 0.00000 0.00004 0.00004 1.83319 R18 2.52271 0.00018 -0.00016 0.00014 -0.00003 2.52269 R19 2.30731 0.00007 -0.00017 0.00006 -0.00011 2.30721 R20 2.73010 -0.00002 -0.00038 0.00010 -0.00028 2.72982 R21 2.06476 -0.00006 0.00005 -0.00007 -0.00002 2.06474 R22 2.06172 -0.00002 0.00006 0.00003 0.00009 2.06181 R23 2.06122 0.00006 0.00003 0.00003 0.00005 2.06128 R24 2.95893 0.00004 0.00013 0.00006 0.00019 2.95912 R25 2.07049 -0.00003 -0.00014 0.00000 -0.00014 2.07036 R26 2.68241 -0.00036 0.00005 -0.00075 -0.00071 2.68170 R27 2.89995 0.00006 -0.00005 0.00022 0.00017 2.90012 R28 2.91990 0.00003 -0.00005 0.00005 0.00000 2.91991 R29 2.06800 0.00002 0.00016 0.00024 0.00040 2.06839 R30 2.69873 -0.00009 -0.00099 -0.00025 -0.00126 2.69747 R31 2.65230 -0.00041 0.00021 -0.00022 -0.00002 2.65229 R32 2.92228 0.00007 0.00056 0.00014 0.00071 2.92299 R33 2.07730 -0.00004 0.00001 -0.00010 -0.00010 2.07721 R34 2.67279 -0.00004 -0.00077 0.00028 -0.00049 2.67230 R35 2.90080 0.00002 0.00028 0.00024 0.00052 2.90133 R36 2.08165 -0.00003 -0.00010 0.00000 -0.00010 2.08155 R37 2.67063 -0.00010 -0.00001 -0.00019 -0.00020 2.67043 R38 2.06266 -0.00003 0.00001 -0.00005 -0.00004 2.06261 R39 5.60710 0.00010 -0.00449 -0.00136 -0.00584 5.60126 R40 2.72506 -0.00002 0.00059 0.00001 0.00059 2.72565 R41 5.65290 0.00003 -0.00970 -0.00439 -0.01410 5.63880 R42 1.85406 -0.00004 0.00001 -0.00006 -0.00005 1.85401 R43 1.83624 -0.00004 -0.00006 -0.00002 -0.00008 1.83616 R44 2.51258 0.00007 0.00003 -0.00003 0.00001 2.51258 R45 2.30068 0.00028 0.00018 0.00019 0.00038 2.30106 R46 2.73138 0.00002 -0.00003 0.00001 -0.00002 2.73136 R47 5.12659 -0.00003 -0.00123 -0.00164 -0.00285 5.12374 R48 2.90869 0.00007 0.00027 0.00004 0.00031 2.90899 R49 2.07491 -0.00005 -0.00007 -0.00003 -0.00010 2.07481 R50 2.69942 -0.00001 -0.00061 -0.00002 -0.00063 2.69878 R51 2.88246 -0.00008 -0.00011 -0.00021 -0.00032 2.88214 R52 2.89666 -0.00005 0.00004 -0.00010 -0.00005 2.89661 R53 2.07113 -0.00003 -0.00003 0.00010 0.00006 2.07120 R54 2.72831 0.00017 0.00057 0.00014 0.00071 2.72901 R55 2.63797 0.00003 -0.00040 -0.00004 -0.00043 2.63754 R56 2.93078 -0.00001 -0.00018 0.00004 -0.00013 2.93065 R57 2.07883 -0.00003 -0.00002 -0.00001 -0.00003 2.07880 R58 2.67999 0.00012 -0.00015 0.00023 0.00008 2.68007 R59 2.91958 -0.00002 -0.00024 -0.00005 -0.00029 2.91929 R60 2.07469 0.00003 0.00003 0.00005 0.00009 2.07478 R61 2.69844 -0.00024 0.00022 -0.00031 -0.00010 2.69835 R62 2.05807 -0.00004 -0.00006 -0.00006 -0.00012 2.05795 R63 2.72198 0.00007 -0.00032 0.00013 -0.00019 2.72179 R64 1.83928 0.00000 -0.00003 0.00002 -0.00001 1.83927 R65 1.83477 0.00001 0.00000 0.00001 0.00000 1.83477 R66 2.55604 -0.00031 -0.00033 -0.00040 -0.00074 2.55530 R67 2.27925 0.00014 0.00008 0.00013 0.00021 2.27946 R68 2.73818 -0.00002 0.00012 0.00014 0.00025 2.73843 R69 5.46267 -0.00005 0.00661 -0.00100 0.00562 5.46829 R70 2.06056 0.00000 0.00001 0.00001 0.00002 2.06058 R71 2.06471 -0.00005 -0.00027 -0.00012 -0.00037 2.06435 R72 2.05985 0.00000 -0.00004 0.00000 -0.00005 2.05980 R73 7.14151 0.00015 0.01646 0.01508 0.03153 7.17303 R74 2.89187 -0.00006 -0.00035 -0.00035 -0.00069 2.89117 R75 2.08128 0.00001 -0.00006 0.00003 -0.00003 2.08125 R76 2.68814 0.00002 0.00052 0.00007 0.00059 2.68873 R77 2.89136 0.00000 0.00005 -0.00017 -0.00012 2.89124 R78 2.91059 -0.00005 0.00016 -0.00014 0.00002 2.91060 R79 2.06831 0.00000 0.00003 0.00000 0.00003 2.06834 R80 2.67496 -0.00001 0.00018 0.00003 0.00021 2.67517 R81 2.67288 0.00001 -0.00030 0.00003 -0.00028 2.67261 R82 2.91155 -0.00002 -0.00001 0.00001 0.00000 2.91155 R83 2.07013 0.00003 -0.00002 0.00006 0.00004 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-0.00397 0.00037 -0.00359 0.99623 D287 -1.16633 0.00006 -0.00334 0.00053 -0.00281 -1.16914 D288 3.07026 0.00004 -0.00371 0.00051 -0.00320 3.06707 D289 3.09790 -0.00003 0.00025 -0.00048 -0.00022 3.09768 D290 0.00547 0.00003 0.00080 0.00016 0.00096 0.00643 D291 1.06782 0.00001 0.00022 0.00058 0.00080 1.06862 D292 -3.13056 0.00001 0.00022 0.00049 0.00071 -3.12985 D293 -1.04146 0.00001 0.00023 0.00051 0.00074 -1.04072 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.053213 0.001800 NO RMS Displacement 0.006419 0.001200 NO Predicted change in Energy=-1.278111D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 14:16:19 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 -3.571429 -0.522008 1.771494 2 6 0 -4.418287 -0.907070 -0.445556 3 6 0 -5.768229 -1.195886 0.211590 4 6 0 -5.544689 -2.006407 1.490149 5 6 0 -4.451785 -1.376352 2.316862 6 1 0 -6.353721 -1.803513 -0.490799 7 1 0 -6.485333 -2.001800 2.058017 8 1 0 -4.375044 -1.626249 3.369310 9 1 0 -3.930418 -1.848510 -0.704405 10 8 0 -3.549565 -0.171130 0.455741 11 8 0 -4.643350 -0.084401 -1.540679 12 8 0 -6.430167 0.001575 0.567684 13 1 0 -6.505591 0.527638 -0.245512 14 8 0 -5.210814 -3.328544 1.059566 15 1 0 -5.073225 -3.883818 1.843018 16 6 0 -2.414741 0.104520 2.496585 17 8 0 -2.528351 0.473458 3.774500 18 8 0 -1.342025 0.259197 1.934443 19 6 0 -3.779191 0.751048 4.441654 20 1 0 -4.037500 -0.087495 5.092754 21 1 0 -3.594916 1.637901 5.049890 22 1 0 -4.583911 0.937018 3.729163 23 6 0 -2.726620 1.043018 -2.737587 24 6 0 -1.230224 -0.581224 -1.766931 25 6 0 -1.906915 -1.822512 -2.390451 26 6 0 -3.181125 -1.393364 -3.155134 27 6 0 -3.827997 -0.069981 -2.722229 28 1 0 -2.754127 1.500393 -3.732755 29 1 0 -2.179840 -2.491147 -1.561775 30 1 0 -2.822420 -1.196056 -4.177739 31 1 0 -4.556971 0.192235 -3.491113 32 1 0 -1.687814 -0.402165 -0.788882 33 8 0 -1.396482 0.569451 -2.595114 34 8 0 0.139662 -0.694053 -1.483070 35 8 0 -1.132482 -2.529114 -3.339505 36 1 0 -0.399342 -2.972169 -2.861210 37 8 0 -4.178731 -2.394226 -3.155089 38 1 0 -3.788222 -3.185676 -3.561561 39 6 0 -2.998529 2.173591 -1.736035 40 8 0 -4.150122 2.778528 -2.011215 41 8 0 -2.236086 2.509025 -0.847844 42 6 0 2.027182 0.426679 -2.487502 43 6 0 2.819425 -0.570787 -0.399327 44 6 0 3.129348 -1.754917 -1.321996 45 6 0 1.988458 -2.033230 -2.334908 46 6 0 1.093117 -0.794731 -2.560642 47 1 0 2.897505 0.227958 -3.126662 48 1 0 3.260256 -2.632023 -0.671098 49 1 0 2.480136 -2.260926 -3.289816 50 1 0 0.587301 -0.842825 -3.523869 51 1 0 1.994208 -0.833109 0.272600 52 8 0 2.449363 0.614774 -1.136224 53 8 0 3.970312 -0.270594 0.331011 54 8 0 4.298776 -1.494217 -2.080848 55 1 0 4.972355 -1.165955 -1.459680 56 8 0 1.157847 -3.119527 -1.923869 57 1 0 1.676847 -3.938293 -1.978120 58 6 0 1.396034 1.696580 -3.048868 59 8 0 1.304890 2.701497 -2.148701 60 8 0 1.062904 1.779387 -4.205234 61 6 0 0.806470 3.957091 -2.673104 62 1 0 1.275175 4.177010 -3.632766 63 1 0 -0.277341 3.895983 -2.795457 64 1 0 1.068928 4.708522 -1.928411 65 6 0 4.988328 -0.466144 2.492651 66 6 0 6.260827 1.524481 2.248869 67 6 0 5.141225 2.245500 1.474972 68 6 0 3.772130 1.643359 1.844900 69 6 0 3.806488 0.110108 1.710402 70 1 0 4.820216 -0.263006 3.561973 71 1 0 5.316389 2.079147 0.406453 72 1 0 3.544350 1.892677 2.886595 73 1 0 2.876090 -0.324814 2.093020 74 1 0 7.241153 1.820393 1.862382 75 8 0 6.217311 0.119699 2.079389 76 8 0 6.105707 1.910759 3.600505 77 1 0 6.907857 1.664829 4.088738 78 8 0 5.207602 3.638327 1.681004 79 1 0 5.308811 3.770600 2.639629 80 8 0 2.711666 2.200055 1.072770 81 1 0 2.928170 2.049856 0.132199 82 6 0 5.057389 -1.986296 2.333877 83 8 0 6.284444 -2.461283 2.544809 84 8 0 4.078707 -2.666135 2.096251 85 6 0 6.423204 -3.895779 2.469628 86 1 0 6.153499 -4.250134 1.471851 87 1 0 7.473763 -4.094153 2.677771 88 1 0 5.781545 -4.378564 3.210408 89 6 0 -4.537544 3.866939 -1.142670 90 1 0 -3.774424 4.648197 -1.151828 91 1 0 -5.475750 4.240167 -1.550438 92 1 0 -4.676610 3.497292 -0.124180 93 19 0 0.093891 1.709271 0.284903 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0768254 0.0337290 0.0324521 Leave Link 202 at Thu Oct 23 14:16:19 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 9237.1925686368 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 14:16:19 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= 1.02D-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= 818 820 822 828 829 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 14:16:22 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 14:16:22 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_input0817-190058/Gau-87268.chk" B after Tr= 0.000893 -0.000574 -0.000409 Rot= 1.000000 -0.000081 -0.000018 0.000006 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-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= -3495.87216179296 Leave Link 401 at Thu Oct 23 14:16:42 2014, MaxMem= 1048576000 cpu: 154.6 (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= 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= -3496.10049363097 DIIS: error= 3.88D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10049363097 IErMin= 1 ErrMin= 3.88D-04 ErrMax= 3.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-04 BMatP= 1.79D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.88D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.899 Goal= None Shift= 0.000 RMSDP=2.60D-05 MaxDP=2.20D-03 OVMax= 2.60D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.60D-05 CP: 1.00D+00 E= -3496.10083653619 Delta-E= -0.000342905219 Rises=F Damp=F DIIS: error= 4.18D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10083653619 IErMin= 2 ErrMin= 4.18D-05 ErrMax= 4.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-06 BMatP= 1.79D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.648D-01 0.106D+01 Coeff: -0.648D-01 0.106D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.00D-06 MaxDP=3.01D-04 DE=-3.43D-04 OVMax= 4.84D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.64D-06 CP: 1.00D+00 1.07D+00 E= -3496.10083730749 Delta-E= -0.000000771293 Rises=F Damp=F DIIS: error= 6.50D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.10083730749 IErMin= 2 ErrMin= 4.18D-05 ErrMax= 6.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-06 BMatP= 3.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-01 0.639D+00 0.411D+00 Coeff: -0.500D-01 0.639D+00 0.411D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.83D-06 MaxDP=2.59D-04 DE=-7.71D-07 OVMax= 4.23D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.46D-06 CP: 1.00D+00 1.09D+00 4.82D-01 E= -3496.10084125280 Delta-E= -0.000003945319 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10084125280 IErMin= 4 ErrMin= 1.54D-05 ErrMax= 1.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-07 BMatP= 3.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-01 0.204D+00 0.236D+00 0.577D+00 Coeff: -0.175D-01 0.204D+00 0.236D+00 0.577D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.75D-07 MaxDP=9.27D-05 DE=-3.95D-06 OVMax= 1.25D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.97D-07 CP: 1.00D+00 1.09D+00 5.18D-01 6.86D-01 E= -3496.10084151503 Delta-E= -0.000000262226 Rises=F Damp=F DIIS: error= 5.24D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10084151503 IErMin= 5 ErrMin= 5.24D-06 ErrMax= 5.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-08 BMatP= 4.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.613D-02 0.664D-01 0.109D+00 0.369D+00 0.461D+00 Coeff: -0.613D-02 0.664D-01 0.109D+00 0.369D+00 0.461D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.10D-07 MaxDP=3.02D-05 DE=-2.62D-07 OVMax= 4.54D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.70D-07 CP: 1.00D+00 1.09D+00 5.35D-01 7.59D-01 6.28D-01 E= -3496.10084157206 Delta-E= -0.000000057034 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10084157206 IErMin= 6 ErrMin= 1.18D-06 ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-09 BMatP= 7.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.530D-03 0.260D-02 0.212D-01 0.103D+00 0.223D+00 0.650D+00 Coeff: -0.530D-03 0.260D-02 0.212D-01 0.103D+00 0.223D+00 0.650D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=8.45D-08 MaxDP=9.74D-06 DE=-5.70D-08 OVMax= 1.14D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.02D-08 CP: 1.00D+00 1.09D+00 5.40D-01 7.71D-01 6.66D-01 CP: 7.24D-01 E= -3496.10084157466 Delta-E= -0.000000002598 Rises=F Damp=F DIIS: error= 6.11D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10084157466 IErMin= 7 ErrMin= 6.11D-07 ErrMax= 6.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-10 BMatP= 3.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.342D-03-0.599D-02 0.837D-03 0.225D-01 0.844D-01 0.391D+00 Coeff-Com: 0.507D+00 Coeff: 0.342D-03-0.599D-02 0.837D-03 0.225D-01 0.844D-01 0.391D+00 Coeff: 0.507D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.53D-08 MaxDP=4.16D-06 DE=-2.60D-09 OVMax= 7.87D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.44D-08 CP: 1.00D+00 1.09D+00 5.40D-01 7.74D-01 6.79D-01 CP: 7.85D-01 6.39D-01 E= -3496.10084157520 Delta-E= -0.000000000538 Rises=F Damp=F DIIS: error= 2.64D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.10084157520 IErMin= 8 ErrMin= 2.64D-07 ErrMax= 2.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 8.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-03-0.421D-02-0.244D-02-0.179D-03 0.223D-01 0.158D+00 Coeff-Com: 0.320D+00 0.506D+00 Coeff: 0.289D-03-0.421D-02-0.244D-02-0.179D-03 0.223D-01 0.158D+00 Coeff: 0.320D+00 0.506D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=2.29D-06 DE=-5.38D-10 OVMax= 2.58D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.19D-09 CP: 1.00D+00 1.09D+00 5.40D-01 7.75D-01 6.83D-01 CP: 8.01D-01 6.98D-01 6.73D-01 E= -3496.10084157505 Delta-E= 0.000000000155 Rises=F Damp=F DIIS: error= 7.91D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -3496.10084157520 IErMin= 9 ErrMin= 7.91D-08 ErrMax= 7.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 1.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-03-0.133D-02-0.137D-02-0.331D-02-0.540D-03 0.265D-01 Coeff-Com: 0.965D-01 0.273D+00 0.611D+00 Coeff: 0.102D-03-0.133D-02-0.137D-02-0.331D-02-0.540D-03 0.265D-01 Coeff: 0.965D-01 0.273D+00 0.611D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.68D-09 MaxDP=4.89D-07 DE= 1.55D-10 OVMax= 8.72D-07 SCF Done: E(RB3LYP) = -3496.10084158 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0075 KE= 3.470076464494D+03 PE=-2.664682375373D+04 EE= 1.044345387903D+04 Leave Link 502 at Thu Oct 23 14:20:55 2014, MaxMem= 1048576000 cpu: 2020.7 (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 14:20:56 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 14:20:56 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 14:22:25 2014, MaxMem= 1048576000 cpu: 706.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.76473095D-01 2.62880273D-02 1.69402147D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000218098 0.000070547 -0.000054410 2 6 0.000077256 0.000140005 0.000263210 3 6 -0.000114405 -0.000064473 -0.000001027 4 6 -0.000013412 -0.000014248 0.000047321 5 6 -0.000148932 -0.000016726 0.000040563 6 1 0.000015234 0.000005601 0.000050862 7 1 0.000032347 0.000005005 0.000049027 8 1 0.000012266 -0.000069474 -0.000134793 9 1 0.000019585 -0.000003624 -0.000087541 10 8 -0.000123096 -0.000273983 0.000041316 11 8 0.000149745 -0.000037876 0.000003081 12 8 -0.000010789 -0.000006290 -0.000005178 13 1 0.000038460 0.000011119 -0.000016220 14 8 0.000012842 0.000034953 -0.000061691 15 1 -0.000024785 -0.000035174 0.000022397 16 6 -0.000345354 0.000084835 -0.000305726 17 8 0.000134130 0.000195262 0.000077792 18 8 0.000163120 0.000011229 0.000008218 19 6 -0.000045770 -0.000168557 0.000130013 20 1 -0.000061323 0.000074756 0.000003400 21 1 0.000047602 -0.000058277 0.000032845 22 1 0.000014434 0.000038130 -0.000051310 23 6 0.000507716 0.000000091 -0.000083544 24 6 0.000276135 0.000103598 0.000206195 25 6 -0.000139459 -0.000042388 0.000129698 26 6 -0.000080511 0.000017756 -0.000027817 27 6 -0.000092927 -0.000155739 -0.000217745 28 1 -0.000073625 -0.000030946 -0.000017838 29 1 0.000002979 0.000049260 0.000024014 30 1 0.000016483 -0.000018660 0.000018214 31 1 0.000000791 0.000006651 0.000029195 32 1 -0.000016996 -0.000130107 -0.000100285 33 8 -0.000239651 0.000249843 -0.000016407 34 8 -0.000388475 -0.000395479 -0.000317374 35 8 0.000194211 0.000033198 -0.000062057 36 1 -0.000090416 0.000013405 0.000043759 37 8 0.000078618 -0.000046274 0.000064445 38 1 -0.000049112 0.000050546 -0.000083234 39 6 -0.000169272 -0.000019016 0.000040826 40 8 0.000005971 0.000071584 -0.000005871 41 8 0.000079210 0.000044481 -0.000123806 42 6 -0.000052448 0.000058473 -0.000122371 43 6 0.000053386 -0.000175952 -0.000050706 44 6 -0.000133495 0.000006152 0.000151180 45 6 -0.000135909 -0.000254240 0.000053415 46 6 0.000026331 0.000310366 0.000146481 47 1 -0.000026041 -0.000002471 0.000027128 48 1 0.000016859 0.000020597 -0.000025514 49 1 0.000014915 0.000006454 -0.000014186 50 1 0.000009911 -0.000057776 0.000011011 51 1 0.000028300 0.000045029 -0.000006000 52 8 -0.000082059 0.000023192 0.000154626 53 8 0.000089488 0.000179275 -0.000150542 54 8 0.000089944 0.000001693 -0.000094214 55 1 -0.000016467 0.000005515 0.000028124 56 8 0.000118301 0.000168800 -0.000112208 57 1 0.000003243 -0.000015421 0.000015075 58 6 0.000181683 0.000201433 0.000107107 59 8 -0.000123110 -0.000168080 -0.000142878 60 8 -0.000094706 -0.000035416 -0.000042115 61 6 -0.000041805 -0.000179229 0.000261477 62 1 0.000037263 0.000028810 0.000018496 63 1 -0.000064031 0.000169754 -0.000328009 64 1 -0.000033358 -0.000003816 0.000025586 65 6 0.000072598 0.000046741 -0.000070637 66 6 0.000007223 0.000018005 -0.000076541 67 6 0.000039149 -0.000015034 0.000047026 68 6 -0.000028307 -0.000013416 -0.000071913 69 6 -0.000096577 -0.000050451 0.000197982 70 1 0.000003827 0.000014139 0.000014533 71 1 -0.000007709 -0.000003864 -0.000007754 72 1 -0.000015962 -0.000041214 0.000006738 73 1 0.000033909 0.000018134 -0.000025469 74 1 -0.000010441 -0.000002940 0.000005218 75 8 -0.000083824 -0.000050827 0.000072492 76 8 -0.000007035 0.000042805 0.000020670 77 1 0.000018004 -0.000047210 0.000033093 78 8 -0.000038889 -0.000002557 -0.000009598 79 1 0.000010722 -0.000008939 0.000016435 80 8 0.000110461 0.000101854 0.000093638 81 1 -0.000006089 -0.000089247 -0.000083099 82 6 0.000160569 0.000031620 0.000039479 83 8 -0.000125922 0.000096025 -0.000010997 84 8 -0.000037214 -0.000090167 0.000011299 85 6 0.000020916 -0.000099882 -0.000005610 86 1 0.000008408 0.000007316 0.000001693 87 1 -0.000005799 -0.000002230 -0.000002102 88 1 -0.000000756 0.000012352 -0.000002550 89 6 0.000004133 0.000012028 0.000009843 90 1 -0.000003403 0.000002073 0.000007677 91 1 0.000001494 0.000011493 -0.000002753 92 1 0.000001616 0.000000339 0.000001419 93 19 0.000239780 0.000045370 0.000326310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507716 RMS 0.000107766 Leave Link 716 at Thu Oct 23 14:22:25 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299292 RMS 0.000060450 Search for a local minimum. Step number 38 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .60450D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 DE= -1.94D-05 DEPred=-1.28D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 9.73D-02 DXNew= 2.4175D+00 2.9199D-01 Trust test= 1.51D+00 RLast= 9.73D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 0 1 1 0 -1 1 ITU= 0 1 1 1 1 1 1 1 0 0 -1 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00079 0.00184 0.00230 0.00263 0.00370 Eigenvalues --- 0.00504 0.00556 0.00581 0.00723 0.00757 Eigenvalues --- 0.00846 0.00973 0.01009 0.01132 0.01196 Eigenvalues --- 0.01308 0.01341 0.01407 0.01452 0.01480 Eigenvalues --- 0.01501 0.01507 0.01509 0.01513 0.01539 Eigenvalues --- 0.01564 0.01630 0.01642 0.01707 0.01728 Eigenvalues --- 0.01767 0.01828 0.01851 0.01879 0.02002 Eigenvalues --- 0.02160 0.02232 0.02241 0.02308 0.02353 Eigenvalues --- 0.02443 0.02467 0.02715 0.02813 0.02847 Eigenvalues --- 0.03038 0.03245 0.03286 0.03495 0.03740 Eigenvalues --- 0.03851 0.04035 0.04096 0.04299 0.04337 Eigenvalues --- 0.04364 0.04515 0.04534 0.04581 0.04648 Eigenvalues --- 0.04746 0.04853 0.04897 0.04968 0.04990 Eigenvalues --- 0.05025 0.05136 0.05206 0.05235 0.05268 Eigenvalues --- 0.05313 0.05442 0.05543 0.05625 0.05882 Eigenvalues --- 0.05944 0.06019 0.06139 0.06220 0.06316 Eigenvalues --- 0.06371 0.06501 0.06540 0.06594 0.06743 Eigenvalues --- 0.06758 0.06825 0.07045 0.07081 0.07159 Eigenvalues --- 0.07213 0.07305 0.07344 0.07419 0.07782 Eigenvalues --- 0.07859 0.07905 0.08181 0.08260 0.08267 Eigenvalues --- 0.08428 0.08624 0.08840 0.09183 0.09610 Eigenvalues --- 0.10103 0.10288 0.10318 0.10342 0.10363 Eigenvalues --- 0.10448 0.10780 0.10788 0.10806 0.10818 Eigenvalues --- 0.10908 0.11045 0.11460 0.12003 0.12661 Eigenvalues --- 0.12910 0.13062 0.13823 0.14155 0.14896 Eigenvalues --- 0.15409 0.15488 0.15884 0.15911 0.15923 Eigenvalues --- 0.15974 0.15990 0.15995 0.15997 0.15999 Eigenvalues --- 0.16001 0.16002 0.16017 0.16023 0.16026 Eigenvalues --- 0.16039 0.16055 0.16201 0.16239 0.16406 Eigenvalues --- 0.16578 0.17012 0.17132 0.17493 0.17829 Eigenvalues --- 0.18268 0.18762 0.18954 0.19265 0.19434 Eigenvalues --- 0.19848 0.20047 0.20100 0.20501 0.21322 Eigenvalues --- 0.21757 0.21894 0.23055 0.23799 0.23874 Eigenvalues --- 0.24334 0.24429 0.24604 0.24909 0.24992 Eigenvalues --- 0.25025 0.25175 0.25273 0.25395 0.25657 Eigenvalues --- 0.25877 0.25985 0.26218 0.26314 0.26626 Eigenvalues --- 0.26815 0.26914 0.26990 0.27260 0.27528 Eigenvalues --- 0.27675 0.28514 0.28888 0.29061 0.29831 Eigenvalues --- 0.30279 0.30773 0.30942 0.31025 0.31200 Eigenvalues --- 0.31326 0.31445 0.31470 0.31487 0.31553 Eigenvalues --- 0.31600 0.31635 0.31658 0.31721 0.31791 Eigenvalues --- 0.31859 0.31904 0.31936 0.32095 0.32118 Eigenvalues --- 0.32872 0.33957 0.34133 0.34210 0.34228 Eigenvalues --- 0.34239 0.34242 0.34242 0.34246 0.34379 Eigenvalues --- 0.34442 0.34456 0.34460 0.34754 0.37496 Eigenvalues --- 0.37642 0.39136 0.39329 0.39479 0.40003 Eigenvalues --- 0.40740 0.40974 0.41769 0.41954 0.42193 Eigenvalues --- 0.42851 0.43242 0.43378 0.43503 0.43572 Eigenvalues --- 0.43761 0.44059 0.44169 0.44756 0.44775 Eigenvalues --- 0.45383 0.45716 0.45830 0.46445 0.47328 Eigenvalues --- 0.48492 0.51797 0.52434 0.53098 0.54213 Eigenvalues --- 0.55440 0.56144 0.57244 0.57741 0.58025 Eigenvalues --- 0.58071 0.58119 0.58184 0.58206 0.59912 Eigenvalues --- 0.68827 0.76404 0.90823 0.96964 0.98157 Eigenvalues --- 0.98800 1.16117 2.91714 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-4.29153649D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.45D-05 SmlDif= 1.00D-05 RMS Error= 0.2048204983D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.45701 -0.24450 -0.22123 -0.03569 0.04442 Iteration 1 RMS(Cart)= 0.00581316 RMS(Int)= 0.00003764 Iteration 2 RMS(Cart)= 0.00006606 RMS(Int)= 0.00002040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002040 ITry= 1 IFail=0 DXMaxC= 5.35D-02 DCOld= 1.00D+10 DXMaxT= 1.44D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53699 0.00014 0.00003 0.00005 0.00008 2.53707 R2 2.57364 -0.00026 -0.00006 -0.00014 -0.00019 2.57344 R3 2.83850 -0.00003 0.00028 -0.00008 0.00020 2.83871 R4 2.88924 0.00008 0.00010 0.00019 0.00029 2.88953 R5 2.06260 0.00003 -0.00013 0.00000 -0.00013 2.06247 R6 2.74409 -0.00025 0.00025 -0.00037 -0.00012 2.74397 R7 2.62307 0.00006 0.00014 0.00033 0.00047 2.62354 R8 2.89173 0.00003 0.00007 0.00011 0.00018 2.89191 R9 2.07471 -0.00005 -0.00001 -0.00007 -0.00008 2.07463 R10 2.67173 -0.00001 -0.00002 -0.00008 -0.00010 2.67163 R11 2.85021 0.00001 -0.00014 -0.00016 -0.00030 2.84991 R12 2.07638 0.00000 -0.00009 -0.00002 -0.00011 2.07628 R13 2.70232 0.00000 0.00034 0.00021 0.00055 2.70288 R14 2.04927 -0.00011 -0.00002 -0.00010 -0.00012 2.04915 R15 2.71297 0.00005 0.00020 0.00034 0.00054 2.71351 R16 1.83578 0.00002 0.00000 0.00000 0.00000 1.83578 R17 1.83319 0.00004 0.00002 0.00003 0.00004 1.83323 R18 2.52269 0.00021 -0.00004 0.00016 0.00012 2.52281 R19 2.30721 0.00014 -0.00008 -0.00001 -0.00009 2.30712 R20 2.72982 0.00007 -0.00020 -0.00006 -0.00026 2.72956 R21 2.06474 -0.00004 0.00000 -0.00004 -0.00004 2.06471 R22 2.06181 -0.00002 0.00006 0.00001 0.00007 2.06188 R23 2.06128 0.00003 0.00003 0.00005 0.00007 2.06135 R24 2.95912 0.00022 0.00035 0.00064 0.00098 2.96010 R25 2.07036 0.00000 -0.00013 0.00007 -0.00006 2.07030 R26 2.68170 -0.00023 -0.00017 -0.00066 -0.00080 2.68090 R27 2.90012 0.00011 0.00006 0.00035 0.00040 2.90052 R28 2.91991 -0.00006 -0.00016 0.00027 0.00012 2.92003 R29 2.06839 -0.00007 0.00028 -0.00026 0.00003 2.06842 R30 2.69747 0.00016 -0.00075 -0.00017 -0.00091 2.69656 R31 2.65229 -0.00030 0.00021 -0.00048 -0.00028 2.65201 R32 2.92299 -0.00002 0.00046 0.00007 0.00054 2.92352 R33 2.07721 -0.00001 -0.00006 0.00002 -0.00004 2.07717 R34 2.67230 0.00004 -0.00041 -0.00019 -0.00061 2.67169 R35 2.90133 -0.00007 0.00030 -0.00016 0.00013 2.90146 R36 2.08155 -0.00002 -0.00007 -0.00003 -0.00010 2.08145 R37 2.67043 -0.00002 -0.00010 -0.00001 -0.00011 2.67032 R38 2.06261 -0.00002 -0.00002 -0.00002 -0.00004 2.06257 R39 5.60126 0.00006 -0.00647 0.00469 -0.00172 5.59955 R40 2.72565 -0.00006 0.00047 0.00001 0.00050 2.72614 R41 5.63880 0.00009 -0.01317 0.00460 -0.00857 5.63022 R42 1.85401 -0.00005 -0.00003 -0.00009 -0.00012 1.85389 R43 1.83616 -0.00003 -0.00005 -0.00010 -0.00014 1.83601 R44 2.51258 0.00003 -0.00003 0.00006 0.00003 2.51261 R45 2.30106 0.00005 0.00007 0.00027 0.00029 2.30135 R46 2.73136 0.00002 -0.00004 0.00006 0.00002 2.73138 R47 5.12374 0.00006 -0.00284 0.00532 0.00244 5.12618 R48 2.90899 0.00003 0.00020 0.00014 0.00033 2.90933 R49 2.07481 -0.00004 -0.00008 -0.00004 -0.00013 2.07468 R50 2.69878 0.00015 -0.00035 -0.00019 -0.00055 2.69824 R51 2.88214 0.00000 -0.00015 -0.00008 -0.00021 2.88193 R52 2.89661 -0.00005 -0.00012 0.00001 -0.00011 2.89650 R53 2.07120 -0.00004 0.00007 -0.00009 -0.00002 2.07118 R54 2.72901 0.00007 0.00038 0.00040 0.00078 2.72979 R55 2.63754 0.00012 -0.00031 -0.00001 -0.00032 2.63722 R56 2.93065 0.00002 -0.00020 0.00013 -0.00006 2.93058 R57 2.07880 -0.00003 -0.00001 -0.00006 -0.00006 2.07874 R58 2.68007 0.00010 -0.00002 0.00017 0.00015 2.68022 R59 2.91929 0.00006 0.00000 0.00004 0.00004 2.91933 R60 2.07478 0.00002 0.00005 0.00005 0.00010 2.07488 R61 2.69835 -0.00021 0.00002 -0.00033 -0.00030 2.69804 R62 2.05795 -0.00001 -0.00007 0.00000 -0.00007 2.05788 R63 2.72179 0.00011 -0.00019 0.00024 0.00005 2.72184 R64 1.83927 0.00001 -0.00001 -0.00001 -0.00003 1.83925 R65 1.83477 0.00001 0.00001 -0.00001 0.00000 1.83477 R66 2.55530 -0.00019 -0.00042 -0.00042 -0.00087 2.55444 R67 2.27946 0.00007 0.00009 0.00013 0.00023 2.27969 R68 2.73843 -0.00008 0.00015 0.00005 0.00020 2.73863 R69 5.46829 -0.00010 0.00402 0.00137 0.00539 5.47368 R70 2.06058 0.00001 0.00002 0.00003 0.00005 2.06063 R71 2.06435 0.00001 -0.00019 -0.00018 -0.00030 2.06404 R72 2.05980 0.00000 -0.00003 -0.00002 -0.00005 2.05975 R73 7.17303 0.00015 0.02213 0.01072 0.03281 7.20584 R74 2.89117 0.00006 -0.00038 -0.00014 -0.00052 2.89066 R75 2.08125 0.00001 -0.00002 0.00004 0.00002 2.08127 R76 2.68873 -0.00009 0.00037 0.00005 0.00042 2.68915 R77 2.89124 0.00003 -0.00003 0.00007 0.00003 2.89128 R78 2.91060 -0.00003 0.00004 0.00001 0.00006 2.91066 R79 2.06834 -0.00001 0.00002 0.00001 0.00003 2.06837 R80 2.67517 -0.00003 0.00012 0.00007 0.00019 2.67536 R81 2.67261 0.00004 -0.00018 -0.00011 -0.00029 2.67231 R82 2.91155 -0.00001 0.00000 0.00008 0.00008 2.91163 R83 2.07017 0.00001 0.00002 0.00002 0.00004 2.07021 R84 2.66366 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0.00153 -0.00150 0.99473 D287 -1.16914 0.00005 -0.00253 0.00178 -0.00075 -1.16989 D288 3.06707 0.00004 -0.00277 0.00159 -0.00118 3.06588 D289 3.09768 0.00000 -0.00004 0.00014 0.00010 3.09778 D290 0.00643 0.00001 0.00061 0.00049 0.00110 0.00752 D291 1.06862 0.00001 0.00035 0.00066 0.00101 1.06963 D292 -3.12985 0.00000 0.00031 0.00063 0.00093 -3.12891 D293 -1.04072 0.00001 0.00032 0.00066 0.00097 -1.03975 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.053546 0.001800 NO RMS Displacement 0.005821 0.001200 NO Predicted change in Energy=-1.196671D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 14:22:25 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 -3.572746 -0.524730 1.773782 2 6 0 -4.417756 -0.907627 -0.444587 3 6 0 -5.767816 -1.198135 0.211927 4 6 0 -5.543758 -2.011046 1.488992 5 6 0 -4.452727 -1.380544 2.317547 6 1 0 -6.352886 -1.804726 -0.491638 7 1 0 -6.484591 -2.010206 2.056454 8 1 0 -4.377223 -1.630262 3.370061 9 1 0 -3.930246 -1.848620 -0.705442 10 8 0 -3.549321 -0.173400 0.458283 11 8 0 -4.642350 -0.081931 -1.537841 12 8 0 -6.430306 -0.001673 0.570140 13 1 0 -6.505140 0.526048 -0.242034 14 8 0 -5.206822 -3.331633 1.055076 15 1 0 -5.069275 -3.888600 1.837362 16 6 0 -2.418284 0.103004 2.501593 17 8 0 -2.534502 0.467758 3.780542 18 8 0 -1.344707 0.259840 1.941800 19 6 0 -3.786415 0.748879 4.443899 20 1 0 -4.047476 -0.087449 5.096713 21 1 0 -3.602723 1.637136 5.050328 22 1 0 -4.589310 0.933882 3.729040 23 6 0 -2.729057 1.043791 -2.742021 24 6 0 -1.232230 -0.577046 -1.771663 25 6 0 -1.907905 -1.820636 -2.391843 26 6 0 -3.184046 -1.393341 -3.154917 27 6 0 -3.830645 -0.069661 -2.722267 28 1 0 -2.759841 1.501793 -3.736770 29 1 0 -2.178644 -2.488529 -1.561879 30 1 0 -2.826934 -1.196668 -4.178148 31 1 0 -4.561951 0.190724 -3.489523 32 1 0 -1.692605 -0.395436 -0.795378 33 8 0 -1.399081 0.569565 -2.604519 34 8 0 0.136941 -0.688939 -1.484729 35 8 0 -1.133793 -2.526465 -3.341256 36 1 0 -0.401300 -2.970103 -2.862644 37 8 0 -4.180961 -2.394805 -3.152355 38 1 0 -3.793692 -3.183741 -3.566559 39 6 0 -2.996826 2.174384 -1.739051 40 8 0 -4.147570 2.782110 -2.011697 41 8 0 -2.230218 2.510316 -0.854428 42 6 0 2.027723 0.428775 -2.486639 43 6 0 2.818714 -0.569207 -0.398197 44 6 0 3.126774 -1.753867 -1.320716 45 6 0 1.985980 -2.031046 -2.333997 46 6 0 1.092155 -0.791639 -2.560902 47 1 0 2.898499 0.228546 -3.124595 48 1 0 3.256763 -2.630882 -0.669568 49 1 0 2.478471 -2.258893 -3.288513 50 1 0 0.587409 -0.839540 -3.524658 51 1 0 1.994066 -0.830599 0.274772 52 8 0 2.447569 0.616633 -1.134907 53 8 0 3.970394 -0.268752 0.330460 54 8 0 4.296644 -1.494699 -2.079563 55 1 0 4.970756 -1.168298 -1.458015 56 8 0 1.154761 -3.117058 -1.923993 57 1 0 1.673833 -3.935857 -1.977060 58 6 0 1.398339 1.698608 -3.049830 59 8 0 1.299487 2.702207 -2.149694 60 8 0 1.069032 1.780890 -4.207455 61 6 0 0.797998 3.955774 -2.676302 62 1 0 1.281332 4.185164 -3.626471 63 1 0 -0.282734 3.884791 -2.817644 64 1 0 1.040593 4.705572 -1.923312 65 6 0 4.991523 -0.466825 2.490771 66 6 0 6.264873 1.522771 2.243696 67 6 0 5.143460 2.244574 1.473100 68 6 0 3.774870 1.642935 1.845873 69 6 0 3.808631 0.109590 1.710770 70 1 0 4.826489 -0.261950 3.560250 71 1 0 5.315968 2.078545 0.404075 72 1 0 3.549072 1.892416 2.887956 73 1 0 2.878571 -0.325247 2.094262 74 1 0 7.244218 1.818239 1.854349 75 8 0 6.219987 0.117985 2.073756 76 8 0 6.113993 1.908517 3.595803 77 1 0 6.916887 1.660724 4.081919 78 8 0 5.210734 3.637298 1.679553 79 1 0 5.314978 3.769090 2.637917 80 8 0 2.713197 2.199590 1.075351 81 1 0 2.928609 2.050118 0.134388 82 6 0 5.060923 -1.987210 2.334215 83 8 0 6.286844 -2.461352 2.553700 84 8 0 4.084038 -2.668072 2.092206 85 6 0 6.427048 -3.895836 2.481311 86 1 0 6.165044 -4.251565 1.481967 87 1 0 7.476143 -4.093373 2.697477 88 1 0 5.780185 -4.378145 3.217871 89 6 0 -4.529728 3.872376 -1.143127 90 1 0 -3.764123 4.651158 -1.154254 91 1 0 -5.467544 4.248410 -1.549234 92 1 0 -4.667950 3.503674 -0.124185 93 19 0 0.094502 1.705085 0.288286 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0767833 0.0337177 0.0324271 Leave Link 202 at Thu Oct 23 14:22:25 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 9235.6486376772 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 14:22:25 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= 814 820 822 828 829 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 14:22:28 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 14:22:28 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_input0817-190058/Gau-87268.chk" B after Tr= 0.000409 -0.000318 0.000107 Rot= 1.000000 -0.000075 -0.000041 -0.000005 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= -3495.87213387836 Leave Link 401 at Thu Oct 23 14:22:48 2014, MaxMem= 1048576000 cpu: 153.3 (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= 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= -3496.10056930648 DIIS: error= 4.02D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10056930648 IErMin= 1 ErrMin= 4.02D-04 ErrMax= 4.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-04 BMatP= 1.48D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.02D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.899 Goal= None Shift= 0.000 RMSDP=2.37D-05 MaxDP=2.32D-03 OVMax= 2.70D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.37D-05 CP: 1.00D+00 E= -3496.10085114844 Delta-E= -0.000281841956 Rises=F Damp=F DIIS: error= 4.33D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10085114844 IErMin= 2 ErrMin= 4.33D-05 ErrMax= 4.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-06 BMatP= 1.48D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.668D-01 0.107D+01 Coeff: -0.668D-01 0.107D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.50D-06 MaxDP=3.14D-04 DE=-2.82D-04 OVMax= 4.06D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.17D-06 CP: 1.00D+00 1.07D+00 E= -3496.10085204687 Delta-E= -0.000000898426 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.10085204687 IErMin= 3 ErrMin= 3.11D-05 ErrMax= 3.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-06 BMatP= 2.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-01 0.634D+00 0.416D+00 Coeff: -0.497D-01 0.634D+00 0.416D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.49D-06 MaxDP=2.75D-04 DE=-8.98D-07 OVMax= 3.18D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.28D-06 CP: 1.00D+00 1.08D+00 4.92D-01 E= -3496.10085488576 Delta-E= -0.000002838893 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10085488576 IErMin= 4 ErrMin= 1.25D-05 ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-07 BMatP= 2.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-01 0.195D+00 0.230D+00 0.592D+00 Coeff: -0.167D-01 0.195D+00 0.230D+00 0.592D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.51D-07 MaxDP=1.06D-04 DE=-2.84D-06 OVMax= 1.37D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.14D-07 CP: 1.00D+00 1.09D+00 5.26D-01 7.13D-01 E= -3496.10085504375 Delta-E= -0.000000157988 Rises=F Damp=F DIIS: error= 6.16D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10085504375 IErMin= 5 ErrMin= 6.16D-06 ErrMax= 6.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-08 BMatP= 2.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.619D-02 0.667D-01 0.112D+00 0.394D+00 0.434D+00 Coeff: -0.619D-02 0.667D-01 0.112D+00 0.394D+00 0.434D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.76D-07 MaxDP=3.78D-05 DE=-1.58D-07 OVMax= 5.32D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.44D-07 CP: 1.00D+00 1.09D+00 5.43D-01 7.79D-01 5.97D-01 E= -3496.10085509324 Delta-E= -0.000000049489 Rises=F Damp=F DIIS: error= 1.00D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10085509324 IErMin= 6 ErrMin= 1.00D-06 ErrMax= 1.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-09 BMatP= 6.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-03 0.187D-02 0.201D-01 0.103D+00 0.197D+00 0.678D+00 Coeff: -0.468D-03 0.187D-02 0.201D-01 0.103D+00 0.197D+00 0.678D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.78D-08 MaxDP=8.09D-06 DE=-4.95D-08 OVMax= 9.19D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.89D-08 CP: 1.00D+00 1.09D+00 5.47D-01 7.91D-01 6.36D-01 CP: 7.51D-01 E= -3496.10085509449 Delta-E= -0.000000001257 Rises=F Damp=F DIIS: error= 4.66D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10085509449 IErMin= 7 ErrMin= 4.66D-07 ErrMax= 4.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-10 BMatP= 2.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.350D-03-0.594D-02 0.645D-03 0.214D-01 0.726D-01 0.403D+00 Coeff-Com: 0.508D+00 Coeff: 0.350D-03-0.594D-02 0.645D-03 0.214D-01 0.726D-01 0.403D+00 Coeff: 0.508D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.84D-08 MaxDP=2.92D-06 DE=-1.26D-09 OVMax= 5.64D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.84D-08 CP: 1.00D+00 1.09D+00 5.47D-01 7.93D-01 6.46D-01 CP: 8.07D-01 6.12D-01 E= -3496.10085509473 Delta-E= -0.000000000240 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.10085509473 IErMin= 8 ErrMin= 2.04D-07 ErrMax= 2.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-11 BMatP= 5.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-03-0.376D-02-0.167D-02 0.209D-02 0.224D-01 0.170D+00 Coeff-Com: 0.307D+00 0.504D+00 Coeff: 0.256D-03-0.376D-02-0.167D-02 0.209D-02 0.224D-01 0.170D+00 Coeff: 0.307D+00 0.504D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=1.77D-06 DE=-2.40D-10 OVMax= 2.26D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.41D-09 CP: 1.00D+00 1.09D+00 5.47D-01 7.94D-01 6.48D-01 CP: 8.20D-01 6.66D-01 6.89D-01 E= -3496.10085509542 Delta-E= -0.000000000689 Rises=F Damp=F DIIS: error= 7.95D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.10085509542 IErMin= 9 ErrMin= 7.95D-08 ErrMax= 7.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-12 BMatP= 6.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.856D-04-0.112D-02-0.103D-02-0.250D-02-0.485D-04 0.266D-01 Coeff-Com: 0.893D-01 0.298D+00 0.591D+00 Coeff: 0.856D-04-0.112D-02-0.103D-02-0.250D-02-0.485D-04 0.266D-01 Coeff: 0.893D-01 0.298D+00 0.591D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.72D-09 MaxDP=5.45D-07 DE=-6.89D-10 OVMax= 7.98D-07 SCF Done: E(RB3LYP) = -3496.10085510 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0075 KE= 3.470075868588D+03 PE=-2.664373745652D+04 EE= 1.044191209516D+04 Leave Link 502 at Thu Oct 23 14:27:00 2014, MaxMem= 1048576000 cpu: 2011.7 (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 14:27:01 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 14:27:01 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 14:28:29 2014, MaxMem= 1048576000 cpu: 703.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.76324513D-01 1.87843013D-02 1.69525435D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203030 0.000088238 0.000022357 2 6 -0.000044236 0.000219442 0.000270333 3 6 -0.000062771 -0.000055692 0.000033265 4 6 0.000024995 -0.000149150 -0.000099989 5 6 -0.000093564 0.000068906 0.000058759 6 1 0.000001856 -0.000008013 0.000028352 7 1 0.000001284 0.000044225 0.000030409 8 1 0.000008237 -0.000090726 -0.000088542 9 1 0.000060349 0.000017079 -0.000105420 10 8 -0.000038148 -0.000228768 0.000028202 11 8 0.000222768 -0.000140366 -0.000056778 12 8 -0.000016414 0.000002477 -0.000011805 13 1 0.000025685 0.000029227 -0.000014630 14 8 -0.000014121 0.000122654 0.000036684 15 1 -0.000016992 -0.000037550 -0.000000888 16 6 -0.000320063 -0.000139868 -0.000301997 17 8 0.000178738 0.000248869 0.000013597 18 8 0.000186572 0.000105764 -0.000072460 19 6 -0.000160219 -0.000128224 0.000160291 20 1 -0.000041189 0.000030561 -0.000016328 21 1 0.000047461 -0.000052591 0.000020575 22 1 0.000030626 0.000032532 -0.000040495 23 6 0.000198079 -0.000051837 0.000071608 24 6 -0.000060962 -0.000268581 0.000262409 25 6 -0.000256964 0.000147886 0.000154736 26 6 0.000038661 0.000054138 0.000065743 27 6 -0.000030756 -0.000079695 -0.000203012 28 1 -0.000128067 -0.000059274 -0.000024678 29 1 0.000016882 0.000028491 0.000009968 30 1 -0.000015025 -0.000020496 -0.000000421 31 1 0.000016545 0.000051320 0.000005199 32 1 0.000092880 -0.000036819 -0.000020814 33 8 -0.000007977 0.000355221 -0.000041742 34 8 -0.000219743 -0.000364587 -0.000409054 35 8 0.000236415 -0.000103106 -0.000128812 36 1 -0.000022177 -0.000009148 -0.000019411 37 8 -0.000006043 -0.000002113 0.000009928 38 1 -0.000000413 -0.000007224 -0.000016709 39 6 0.000136665 0.000384546 -0.000134778 40 8 -0.000060301 -0.000061510 0.000062985 41 8 -0.000109398 -0.000235405 -0.000108107 42 6 -0.000091693 -0.000011504 -0.000319625 43 6 -0.000107108 0.000025053 -0.000143445 44 6 -0.000066274 0.000062540 0.000110337 45 6 -0.000030002 -0.000231652 -0.000020687 46 6 -0.000017860 0.000283850 0.000261766 47 1 0.000022529 0.000013106 0.000045364 48 1 0.000008103 0.000000174 -0.000024011 49 1 -0.000021272 0.000015381 -0.000009277 50 1 0.000021944 -0.000041176 -0.000011352 51 1 0.000030844 0.000000369 0.000006989 52 8 0.000037236 -0.000075241 0.000297021 53 8 0.000121551 -0.000022421 -0.000041225 54 8 0.000077424 -0.000031046 -0.000051428 55 1 0.000011036 0.000026263 0.000022106 56 8 0.000041109 0.000175774 -0.000037179 57 1 -0.000002979 -0.000013252 0.000011756 58 6 -0.000211088 -0.000016581 -0.000029816 59 8 0.000000521 0.000003444 0.000017743 60 8 0.000053522 0.000023461 0.000010570 61 6 0.000012879 -0.000275988 0.000321818 62 1 0.000016628 0.000036444 0.000006368 63 1 -0.000096426 0.000209918 -0.000358494 64 1 -0.000027694 0.000002245 0.000017821 65 6 0.000208548 0.000036125 -0.000079117 66 6 0.000014425 -0.000005670 -0.000152016 67 6 0.000037871 0.000012513 0.000047211 68 6 -0.000036749 -0.000088555 -0.000077871 69 6 -0.000087991 0.000133654 0.000121989 70 1 -0.000028294 -0.000012161 0.000006906 71 1 -0.000014162 0.000009644 0.000010463 72 1 -0.000026149 -0.000034414 -0.000001790 73 1 0.000029421 -0.000008379 -0.000027985 74 1 -0.000010831 -0.000010410 0.000012508 75 8 -0.000137652 -0.000027412 0.000115162 76 8 -0.000027806 0.000050164 0.000077548 77 1 0.000011323 -0.000033260 0.000014249 78 8 -0.000014957 -0.000013303 -0.000003504 79 1 0.000006782 0.000003866 0.000018353 80 8 0.000089125 0.000119735 0.000104697 81 1 0.000013020 -0.000078724 -0.000047123 82 6 0.000163916 -0.000011733 0.000104235 83 8 -0.000092860 0.000101174 -0.000046548 84 8 -0.000072332 -0.000005558 -0.000041288 85 6 0.000006751 -0.000119777 -0.000003396 86 1 0.000003603 0.000010579 0.000003333 87 1 -0.000003928 0.000006805 -0.000001653 88 1 0.000000872 0.000014072 -0.000004399 89 6 -0.000007102 -0.000008315 0.000003527 90 1 0.000006463 -0.000003445 0.000004588 91 1 0.000002382 -0.000002504 0.000000972 92 1 -0.000005469 0.000027276 0.000013952 93 19 0.000186663 0.000078018 0.000315346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409054 RMS 0.000111675 Leave Link 716 at Thu Oct 23 14:28:29 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000441249 RMS 0.000078673 Search for a local minimum. Step number 39 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .78673D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 DE= -1.35D-05 DEPred=-1.20D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 9.45D-02 DXNew= 2.4175D+00 2.8351D-01 Trust test= 1.13D+00 RLast= 9.45D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 0 1 1 0 -1 ITU= 1 0 1 1 1 1 1 1 1 0 0 -1 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00067 0.00194 0.00229 0.00259 0.00369 Eigenvalues --- 0.00500 0.00556 0.00574 0.00670 0.00768 Eigenvalues --- 0.00811 0.00974 0.00995 0.01130 0.01168 Eigenvalues --- 0.01340 0.01343 0.01409 0.01462 0.01487 Eigenvalues --- 0.01501 0.01506 0.01509 0.01509 0.01541 Eigenvalues --- 0.01566 0.01635 0.01657 0.01680 0.01710 Eigenvalues --- 0.01762 0.01808 0.01844 0.01946 0.02016 Eigenvalues --- 0.02173 0.02233 0.02239 0.02281 0.02330 Eigenvalues --- 0.02451 0.02469 0.02735 0.02794 0.02818 Eigenvalues --- 0.03034 0.03261 0.03315 0.03515 0.03769 Eigenvalues --- 0.03863 0.04038 0.04094 0.04295 0.04342 Eigenvalues --- 0.04373 0.04515 0.04529 0.04586 0.04648 Eigenvalues --- 0.04743 0.04846 0.04903 0.04971 0.04996 Eigenvalues --- 0.05026 0.05130 0.05234 0.05265 0.05277 Eigenvalues --- 0.05310 0.05440 0.05527 0.05609 0.05889 Eigenvalues --- 0.05955 0.06021 0.06136 0.06213 0.06283 Eigenvalues --- 0.06355 0.06497 0.06528 0.06604 0.06711 Eigenvalues --- 0.06757 0.06820 0.07043 0.07077 0.07139 Eigenvalues --- 0.07206 0.07302 0.07367 0.07415 0.07748 Eigenvalues --- 0.07868 0.07914 0.08200 0.08263 0.08279 Eigenvalues --- 0.08469 0.08564 0.08835 0.09184 0.09647 Eigenvalues --- 0.10157 0.10274 0.10318 0.10347 0.10363 Eigenvalues --- 0.10470 0.10781 0.10788 0.10808 0.10826 Eigenvalues --- 0.10909 0.11047 0.11491 0.12010 0.12683 Eigenvalues --- 0.12789 0.13059 0.13812 0.14170 0.14920 Eigenvalues --- 0.15325 0.15485 0.15844 0.15903 0.15937 Eigenvalues --- 0.15966 0.15988 0.15994 0.15997 0.16000 Eigenvalues --- 0.16002 0.16005 0.16014 0.16022 0.16025 Eigenvalues --- 0.16031 0.16068 0.16156 0.16209 0.16352 Eigenvalues --- 0.16608 0.17012 0.17129 0.17529 0.17809 Eigenvalues --- 0.18295 0.18754 0.18969 0.19256 0.19371 Eigenvalues --- 0.19861 0.20069 0.20098 0.20516 0.21328 Eigenvalues --- 0.21770 0.22084 0.23043 0.23584 0.23890 Eigenvalues --- 0.24361 0.24470 0.24674 0.24926 0.24993 Eigenvalues --- 0.25019 0.25163 0.25388 0.25538 0.25659 Eigenvalues --- 0.25875 0.26033 0.26253 0.26319 0.26631 Eigenvalues --- 0.26857 0.26945 0.27084 0.27247 0.27490 Eigenvalues --- 0.27720 0.28514 0.28592 0.28986 0.29722 Eigenvalues --- 0.30313 0.30760 0.30951 0.30999 0.31201 Eigenvalues --- 0.31323 0.31454 0.31472 0.31485 0.31551 Eigenvalues --- 0.31602 0.31631 0.31662 0.31721 0.31785 Eigenvalues --- 0.31859 0.31903 0.31935 0.32098 0.32139 Eigenvalues --- 0.32893 0.33960 0.34133 0.34204 0.34228 Eigenvalues --- 0.34239 0.34242 0.34246 0.34248 0.34379 Eigenvalues --- 0.34444 0.34456 0.34460 0.34943 0.37452 Eigenvalues --- 0.37838 0.39047 0.39254 0.39695 0.39919 Eigenvalues --- 0.40887 0.40954 0.41500 0.41944 0.42313 Eigenvalues --- 0.42876 0.43302 0.43327 0.43379 0.43557 Eigenvalues --- 0.43723 0.44054 0.44151 0.44752 0.45097 Eigenvalues --- 0.45531 0.45672 0.45912 0.46497 0.47176 Eigenvalues --- 0.48399 0.51529 0.52446 0.53079 0.54215 Eigenvalues --- 0.55434 0.56109 0.57188 0.57738 0.58028 Eigenvalues --- 0.58068 0.58123 0.58184 0.58207 0.58634 Eigenvalues --- 0.68805 0.76334 0.91241 0.96948 0.98136 Eigenvalues --- 0.98801 1.15987 2.99232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-4.52529845D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.61D-05 SmlDif= 1.00D-05 RMS Error= 0.1719150916D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.29652 0.20872 -0.82467 0.12848 0.19095 Iteration 1 RMS(Cart)= 0.00438743 RMS(Int)= 0.00001778 Iteration 2 RMS(Cart)= 0.00002650 RMS(Int)= 0.00000912 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000912 ITry= 1 IFail=0 DXMaxC= 4.05D-02 DCOld= 1.00D+10 DXMaxT= 1.44D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53707 0.00013 0.00017 0.00002 0.00018 2.53725 R2 2.57344 -0.00032 -0.00036 0.00000 -0.00037 2.57308 R3 2.83871 -0.00011 -0.00002 -0.00018 -0.00019 2.83851 R4 2.88953 0.00001 0.00038 0.00003 0.00040 2.88994 R5 2.06247 0.00004 0.00003 -0.00003 0.00000 2.06247 R6 2.74397 -0.00026 -0.00042 -0.00015 -0.00057 2.74341 R7 2.62354 -0.00011 0.00016 0.00029 0.00044 2.62398 R8 2.89191 0.00002 0.00008 -0.00001 0.00008 2.89199 R9 2.07463 -0.00002 -0.00010 0.00000 -0.00009 2.07453 R10 2.67163 0.00002 -0.00006 0.00002 -0.00004 2.67159 R11 2.84991 0.00013 -0.00018 0.00002 -0.00016 2.84975 R12 2.07628 0.00002 -0.00006 0.00004 -0.00002 2.07626 R13 2.70288 -0.00010 0.00024 -0.00005 0.00019 2.70306 R14 2.04915 -0.00006 -0.00023 -0.00003 -0.00026 2.04889 R15 2.71351 -0.00016 0.00025 0.00015 0.00040 2.71391 R16 1.83578 0.00002 0.00001 0.00001 0.00003 1.83581 R17 1.83323 0.00002 0.00006 -0.00001 0.00005 1.83328 R18 2.52281 0.00017 0.00021 0.00012 0.00033 2.52314 R19 2.30712 0.00021 0.00005 0.00003 0.00008 2.30720 R20 2.72956 0.00014 -0.00007 0.00006 -0.00001 2.72955 R21 2.06471 -0.00003 -0.00010 0.00001 -0.00009 2.06461 R22 2.06188 -0.00002 -0.00001 -0.00001 -0.00002 2.06186 R23 2.06135 0.00001 0.00011 0.00000 0.00011 2.06147 R24 2.96010 -0.00004 0.00052 0.00022 0.00075 2.96085 R25 2.07030 0.00000 -0.00001 -0.00005 -0.00006 2.07024 R26 2.68090 -0.00010 -0.00089 -0.00019 -0.00110 2.67981 R27 2.90052 0.00005 0.00029 0.00012 0.00041 2.90093 R28 2.92003 -0.00010 0.00020 -0.00030 -0.00010 2.91992 R29 2.06842 -0.00005 0.00004 -0.00004 0.00001 2.06843 R30 2.69656 0.00032 -0.00030 0.00012 -0.00019 2.69637 R31 2.65201 -0.00019 -0.00051 -0.00026 -0.00078 2.65123 R32 2.92352 -0.00008 0.00017 -0.00002 0.00014 2.92366 R33 2.07717 -0.00001 -0.00010 0.00004 -0.00006 2.07711 R34 2.67169 0.00027 -0.00001 0.00005 0.00004 2.67174 R35 2.90146 -0.00007 0.00006 -0.00002 0.00003 2.90149 R36 2.08145 -0.00001 -0.00003 -0.00005 -0.00008 2.08137 R37 2.67032 0.00002 -0.00019 0.00008 -0.00011 2.67021 R38 2.06257 0.00000 -0.00007 0.00005 -0.00003 2.06254 R39 5.59955 -0.00001 0.00462 0.00021 0.00481 5.60435 R40 2.72614 -0.00015 -0.00001 -0.00006 -0.00008 2.72606 R41 5.63022 0.00014 0.00156 0.00085 0.00240 5.63263 R42 1.85389 -0.00002 -0.00010 -0.00006 -0.00016 1.85372 R43 1.83601 0.00001 -0.00008 -0.00003 -0.00011 1.83591 R44 2.51261 0.00002 0.00006 0.00003 0.00009 2.51270 R45 2.30135 -0.00011 0.00023 -0.00003 0.00022 2.30157 R46 2.73138 0.00002 0.00002 0.00002 0.00003 2.73142 R47 5.12618 0.00007 0.00001 0.00209 0.00212 5.12831 R48 2.90933 -0.00002 0.00016 -0.00005 0.00011 2.90943 R49 2.07468 -0.00001 -0.00006 -0.00006 -0.00012 2.07456 R50 2.69824 0.00026 -0.00015 0.00026 0.00011 2.69834 R51 2.88193 0.00001 -0.00023 0.00005 -0.00020 2.88173 R52 2.89650 -0.00001 -0.00008 -0.00018 -0.00026 2.89624 R53 2.07118 -0.00002 -0.00002 -0.00001 -0.00003 2.07115 R54 2.72979 -0.00007 0.00039 0.00001 0.00040 2.73019 R55 2.63722 0.00019 0.00000 0.00006 0.00007 2.63729 R56 2.93058 0.00006 0.00012 -0.00003 0.00009 2.93067 R57 2.07874 -0.00001 -0.00006 0.00000 -0.00006 2.07868 R58 2.68022 0.00009 0.00030 0.00004 0.00033 2.68056 R59 2.91933 0.00002 0.00004 0.00027 0.00031 2.91964 R60 2.07488 -0.00001 0.00009 0.00000 0.00009 2.07497 R61 2.69804 -0.00015 -0.00049 -0.00012 -0.00061 2.69743 R62 2.05788 0.00000 -0.00008 0.00006 -0.00002 2.05786 R63 2.72184 0.00011 0.00023 0.00007 0.00030 2.72214 R64 1.83925 0.00003 0.00001 0.00001 0.00001 1.83926 R65 1.83477 0.00001 -0.00001 0.00001 0.00000 1.83477 R66 2.55444 -0.00001 -0.00054 -0.00006 -0.00060 2.55384 R67 2.27969 -0.00002 0.00014 -0.00002 0.00012 2.27982 R68 2.73863 -0.00012 0.00014 -0.00006 0.00008 2.73871 R69 5.47368 -0.00016 -0.00177 -0.00004 -0.00179 5.47189 R70 2.06063 0.00001 0.00000 0.00005 0.00005 2.06068 R71 2.06404 0.00004 -0.00011 -0.00007 -0.00018 2.06386 R72 2.05975 0.00000 0.00000 -0.00003 -0.00002 2.05973 R73 7.20584 0.00015 0.01044 0.01326 0.02369 7.22953 R74 2.89066 0.00006 -0.00034 0.00013 -0.00021 2.89045 R75 2.08127 0.00001 0.00005 0.00001 0.00006 2.08133 R76 2.68915 -0.00015 0.00004 -0.00008 -0.00004 2.68911 R77 2.89128 0.00000 -0.00008 0.00007 -0.00001 2.89127 R78 2.91066 -0.00003 -0.00009 -0.00001 -0.00010 2.91056 R79 2.06837 -0.00001 0.00000 0.00000 0.00000 2.06838 R80 2.67536 -0.00003 0.00005 0.00001 0.00006 2.67542 R81 2.67231 0.00009 -0.00003 0.00001 -0.00002 2.67229 R82 2.91163 0.00001 0.00006 0.00010 0.00016 2.91179 R83 2.07021 -0.00001 0.00006 -0.00002 0.00004 2.07025 R84 2.66366 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0.00197 0.00070 0.00267 0.99740 D287 -1.16989 0.00003 0.00230 0.00036 0.00265 -1.16723 D288 3.06588 0.00003 0.00216 0.00052 0.00268 3.06857 D289 3.09778 0.00001 -0.00028 0.00025 -0.00002 3.09775 D290 0.00752 -0.00002 0.00048 0.00006 0.00054 0.00806 D291 1.06963 0.00000 0.00084 0.00024 0.00108 1.07070 D292 -3.12891 0.00000 0.00077 0.00022 0.00099 -3.12793 D293 -1.03975 0.00000 0.00080 0.00023 0.00102 -1.03873 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.040465 0.001800 NO RMS Displacement 0.004398 0.001200 NO Predicted change in Energy=-8.083031D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 14:28:29 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 -3.575027 -0.524873 1.773053 2 6 0 -4.419528 -0.907176 -0.445804 3 6 0 -5.770715 -1.194287 0.210384 4 6 0 -5.548844 -2.007351 1.487782 5 6 0 -4.457238 -1.378587 2.316745 6 1 0 -6.357062 -1.799731 -0.493029 7 1 0 -6.489733 -2.004780 2.055128 8 1 0 -4.383168 -1.627865 3.369324 9 1 0 -3.934676 -1.849296 -0.707535 10 8 0 -3.549385 -0.175747 0.457209 11 8 0 -4.641534 -0.080083 -1.538829 12 8 0 -6.430308 0.003978 0.567826 13 1 0 -6.501580 0.532340 -0.244271 14 8 0 -5.214315 -3.328681 1.053935 15 1 0 -5.080222 -3.886439 1.836288 16 6 0 -2.421404 0.103176 2.501713 17 8 0 -2.537939 0.466365 3.781260 18 8 0 -1.347373 0.260703 1.942889 19 6 0 -3.789898 0.748536 4.444073 20 1 0 -4.054507 -0.088592 5.094347 21 1 0 -3.604298 1.634405 5.053389 22 1 0 -4.591264 0.938051 3.728589 23 6 0 -2.728189 1.042137 -2.745303 24 6 0 -1.233611 -0.577224 -1.772679 25 6 0 -1.908876 -1.821825 -2.391138 26 6 0 -3.185098 -1.395603 -3.154831 27 6 0 -3.830824 -0.070812 -2.724223 28 1 0 -2.760206 1.500169 -3.739965 29 1 0 -2.179302 -2.488794 -1.560369 30 1 0 -2.828164 -1.200904 -4.178455 31 1 0 -4.562175 0.189183 -3.491549 32 1 0 -1.695599 -0.393706 -0.797508 33 8 0 -1.399023 0.567085 -2.608809 34 8 0 0.134775 -0.689746 -1.484260 35 8 0 -1.133631 -2.527768 -3.339577 36 1 0 -0.402500 -2.971968 -2.859582 37 8 0 -4.182177 -2.396814 -3.150222 38 1 0 -3.797813 -3.184315 -3.569694 39 6 0 -2.994457 2.172933 -1.741832 40 8 0 -4.146228 2.780090 -2.011627 41 8 0 -2.226981 2.507797 -0.857397 42 6 0 2.025831 0.429093 -2.484645 43 6 0 2.819368 -0.568292 -0.396819 44 6 0 3.127265 -1.752396 -1.319877 45 6 0 1.985736 -2.030909 -2.332034 46 6 0 1.091083 -0.791986 -2.559450 47 1 0 2.897366 0.229025 -3.121504 48 1 0 3.259216 -2.629255 -0.668966 49 1 0 2.477973 -2.258788 -3.286725 50 1 0 0.587067 -0.840731 -3.523531 51 1 0 1.996738 -0.831020 0.278071 52 8 0 2.443771 0.617172 -1.132293 53 8 0 3.972096 -0.265397 0.329231 54 8 0 4.296130 -1.491912 -2.080151 55 1 0 4.970512 -1.165076 -1.459112 56 8 0 1.155779 -3.117097 -1.921069 57 1 0 1.675604 -3.935482 -1.973132 58 6 0 1.396225 1.698204 -3.048932 59 8 0 1.292329 2.700994 -2.148937 60 8 0 1.070840 1.780452 -4.207736 61 6 0 0.790005 3.953490 -2.677411 62 1 0 1.283966 4.188898 -3.620651 63 1 0 -0.288357 3.877120 -2.832621 64 1 0 1.019180 4.701950 -1.918921 65 6 0 4.996171 -0.467124 2.488410 66 6 0 6.268799 1.523151 2.243727 67 6 0 5.146326 2.246155 1.475913 68 6 0 3.778008 1.643196 1.847910 69 6 0 3.812245 0.110013 1.710730 70 1 0 4.832305 -0.263563 3.558354 71 1 0 5.318088 2.082753 0.406344 72 1 0 3.551913 1.891198 2.890285 73 1 0 2.882753 -0.325772 2.094392 74 1 0 7.247627 1.819569 1.853795 75 8 0 6.223971 0.118683 2.070907 76 8 0 6.119500 1.905840 3.596865 77 1 0 6.922263 1.655253 4.081831 78 8 0 5.212914 3.638411 1.685633 79 1 0 5.318915 3.767958 2.644115 80 8 0 2.716349 2.200390 1.077899 81 1 0 2.931046 2.049924 0.136857 82 6 0 5.066766 -1.987258 2.330029 83 8 0 6.292009 -2.460782 2.554242 84 8 0 4.091365 -2.668653 2.083407 85 6 0 6.433783 -3.895131 2.480660 86 1 0 6.177500 -4.249629 1.479405 87 1 0 7.481866 -4.092077 2.702176 88 1 0 5.783346 -4.378919 3.213074 89 6 0 -4.527163 3.869652 -1.141608 90 1 0 -3.761551 4.648417 -1.153173 91 1 0 -5.465525 4.246033 -1.546140 92 1 0 -4.663999 3.500215 -0.122746 93 19 0 0.096051 1.703484 0.292047 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0768187 0.0336918 0.0324051 Leave Link 202 at Thu Oct 23 14:28:29 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9235.0299421241 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 14:28:29 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= 1.03D-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= 814 820 822 828 829 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 14:28:32 2014, MaxMem= 1048576000 cpu: 23.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 14:28:33 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_input0817-190058/Gau-87268.chk" B after Tr= 0.000363 -0.000053 0.000034 Rot= 1.000000 -0.000012 -0.000014 -0.000001 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= -3495.87217080856 Leave Link 401 at Thu Oct 23 14:28:52 2014, MaxMem= 1048576000 cpu: 154.7 (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= 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= -3496.10071428820 DIIS: error= 2.65D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10071428820 IErMin= 1 ErrMin= 2.65D-04 ErrMax= 2.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-05 BMatP= 8.04D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.65D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.899 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=1.64D-03 OVMax= 1.85D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.75D-05 CP: 1.00D+00 E= -3496.10086774717 Delta-E= -0.000153458968 Rises=F Damp=F DIIS: error= 2.69D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10086774717 IErMin= 2 ErrMin= 2.69D-05 ErrMax= 2.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 8.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.649D-01 0.106D+01 Coeff: -0.649D-01 0.106D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.41D-06 MaxDP=2.22D-04 DE=-1.53D-04 OVMax= 2.76D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.17D-06 CP: 1.00D+00 1.07D+00 E= -3496.10086854318 Delta-E= -0.000000796010 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.10086854318 IErMin= 3 ErrMin= 2.08D-05 ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 1.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.475D-01 0.598D+00 0.449D+00 Coeff: -0.475D-01 0.598D+00 0.449D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=1.68D-04 DE=-7.96D-07 OVMax= 2.31D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.92D-07 CP: 1.00D+00 1.09D+00 5.25D-01 E= -3496.10086985298 Delta-E= -0.000001309802 Rises=F Damp=F DIIS: error= 8.25D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10086985298 IErMin= 4 ErrMin= 8.25D-06 ErrMax= 8.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 1.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-01 0.193D+00 0.246D+00 0.578D+00 Coeff: -0.168D-01 0.193D+00 0.246D+00 0.578D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.65D-07 MaxDP=7.89D-05 DE=-1.31D-06 OVMax= 1.04D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.70D-07 CP: 1.00D+00 1.09D+00 5.50D-01 7.03D-01 E= -3496.10086993497 Delta-E= -0.000000081995 Rises=F Damp=F DIIS: error= 4.91D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10086993497 IErMin= 5 ErrMin= 4.91D-06 ErrMax= 4.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-08 BMatP= 1.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.626D-02 0.666D-01 0.118D+00 0.385D+00 0.437D+00 Coeff: -0.626D-02 0.666D-01 0.118D+00 0.385D+00 0.437D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.00D-07 MaxDP=3.30D-05 DE=-8.20D-08 OVMax= 4.16D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.11D-07 CP: 1.00D+00 1.09D+00 5.67D-01 7.68D-01 6.06D-01 E= -3496.10086996065 Delta-E= -0.000000025677 Rises=F Damp=F DIIS: error= 8.56D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10086996065 IErMin= 6 ErrMin= 8.56D-07 ErrMax= 8.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-09 BMatP= 3.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.693D-03 0.450D-02 0.249D-01 0.115D+00 0.222D+00 0.634D+00 Coeff: -0.693D-03 0.450D-02 0.249D-01 0.115D+00 0.222D+00 0.634D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.23D-08 MaxDP=7.23D-06 DE=-2.57D-08 OVMax= 7.45D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.31D-08 CP: 1.00D+00 1.09D+00 5.71D-01 7.80D-01 6.43D-01 CP: 7.00D-01 E= -3496.10086996123 Delta-E= -0.000000000584 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10086996123 IErMin= 7 ErrMin= 1.87D-07 ErrMax= 1.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-10 BMatP= 1.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D-03-0.538D-02 0.307D-03 0.198D-01 0.705D-01 0.336D+00 Coeff-Com: 0.578D+00 Coeff: 0.322D-03-0.538D-02 0.307D-03 0.198D-01 0.705D-01 0.336D+00 Coeff: 0.578D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.79D-08 MaxDP=1.51D-06 DE=-5.84D-10 OVMax= 2.01D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.19D-08 CP: 1.00D+00 1.09D+00 5.71D-01 7.83D-01 6.52D-01 CP: 7.52D-01 6.64D-01 E= -3496.10086996192 Delta-E= -0.000000000684 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.10086996192 IErMin= 8 ErrMin= 1.09D-07 ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-11 BMatP= 2.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-03-0.326D-02-0.169D-02 0.177D-02 0.202D-01 0.130D+00 Coeff-Com: 0.315D+00 0.537D+00 Coeff: 0.222D-03-0.326D-02-0.169D-02 0.177D-02 0.202D-01 0.130D+00 Coeff: 0.315D+00 0.537D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.39D-09 MaxDP=6.51D-07 DE=-6.84D-10 OVMax= 1.08D-06 SCF Done: E(RB3LYP) = -3496.10086996 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0075 KE= 3.470076441184D+03 PE=-2.664251276627D+04 EE= 1.044130551300D+04 Leave Link 502 at Thu Oct 23 14:32:39 2014, MaxMem= 1048576000 cpu: 1805.9 (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 14:32:39 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 14:32:39 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 14:34:08 2014, MaxMem= 1048576000 cpu: 705.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.77287213D-01 1.10378616D-02 1.70142690D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045645 0.000014197 0.000145098 2 6 -0.000150196 0.000169158 0.000129944 3 6 0.000036451 -0.000025641 0.000030800 4 6 0.000034726 -0.000201421 -0.000171050 5 6 0.000011741 0.000104707 0.000010949 6 1 -0.000002207 -0.000014939 -0.000003421 7 1 -0.000023112 0.000056259 -0.000004587 8 1 0.000002082 -0.000071506 -0.000005933 9 1 0.000059777 0.000013753 -0.000064095 10 8 0.000032051 -0.000060450 0.000004176 11 8 0.000180687 -0.000264417 -0.000086103 12 8 -0.000009400 0.000016825 -0.000000368 13 1 0.000005386 0.000025439 -0.000016421 14 8 -0.000016395 0.000151648 0.000104104 15 1 -0.000008929 -0.000024436 -0.000022153 16 6 -0.000104333 -0.000266097 -0.000175870 17 8 0.000111412 0.000208610 -0.000058793 18 8 0.000079640 0.000113728 -0.000089918 19 6 -0.000168689 -0.000028598 0.000114301 20 1 -0.000007957 -0.000033140 -0.000034923 21 1 0.000021391 -0.000025858 0.000009302 22 1 0.000030819 0.000021561 0.000000691 23 6 -0.000112045 0.000134865 0.000024356 24 6 -0.000192359 -0.000432287 0.000173834 25 6 -0.000233087 0.000264121 0.000116148 26 6 0.000139730 0.000051224 0.000102100 27 6 0.000028634 0.000038545 -0.000015693 28 1 -0.000070967 -0.000059135 -0.000063641 29 1 -0.000005780 -0.000000616 -0.000014287 30 1 -0.000016970 -0.000000764 -0.000004431 31 1 0.000002409 0.000029585 0.000013376 32 1 0.000160274 0.000059554 -0.000025486 33 8 0.000095712 0.000316334 -0.000020662 34 8 0.000073942 -0.000356949 -0.000256546 35 8 0.000149912 -0.000187008 -0.000092807 36 1 0.000066687 0.000000563 -0.000059619 37 8 -0.000132210 0.000016210 -0.000057364 38 1 0.000033983 -0.000047069 0.000035544 39 6 0.000044639 0.000197830 0.000179736 40 8 0.000055707 0.000015965 -0.000013042 41 8 -0.000164156 -0.000229146 -0.000309664 42 6 -0.000148480 -0.000095938 -0.000307407 43 6 -0.000215652 0.000172981 -0.000191666 44 6 0.000010010 0.000047588 0.000023859 45 6 0.000066279 -0.000087467 -0.000061755 46 6 -0.000035341 0.000204345 0.000233101 47 1 0.000038554 0.000042526 0.000039866 48 1 0.000000468 -0.000008758 -0.000020481 49 1 -0.000039081 0.000016808 0.000000870 50 1 0.000036886 -0.000012537 -0.000019509 51 1 0.000017172 -0.000022440 -0.000000449 52 8 0.000123538 -0.000123031 0.000305260 53 8 0.000114837 -0.000071184 0.000081697 54 8 0.000031529 -0.000041964 0.000007280 55 1 0.000022988 0.000024306 0.000008422 56 8 -0.000089181 0.000083688 0.000017451 57 1 -0.000003103 -0.000003465 0.000003699 58 6 -0.000168214 -0.000134152 -0.000197793 59 8 -0.000025265 0.000161803 0.000122144 60 8 0.000041155 0.000044616 0.000064214 61 6 0.000066839 -0.000300343 0.000330397 62 1 0.000009155 0.000044192 0.000004037 63 1 -0.000111993 0.000200899 -0.000351843 64 1 -0.000027920 0.000003547 0.000014022 65 6 0.000203214 0.000038605 -0.000038864 66 6 0.000008879 -0.000032800 -0.000130386 67 6 0.000006057 0.000020673 0.000028751 68 6 0.000009345 -0.000101590 -0.000007098 69 6 -0.000054868 0.000157706 -0.000020432 70 1 -0.000029604 -0.000031018 -0.000003329 71 1 -0.000009338 0.000005986 0.000015588 72 1 -0.000011275 -0.000015801 -0.000001802 73 1 0.000015245 -0.000007867 0.000005356 74 1 -0.000007334 -0.000005718 0.000018668 75 8 -0.000112203 -0.000015588 0.000088070 76 8 -0.000031900 0.000040709 0.000072613 77 1 0.000002016 -0.000007333 -0.000005175 78 8 0.000006873 -0.000005382 0.000005153 79 1 -0.000001184 0.000006278 0.000014574 80 8 0.000061667 0.000080204 0.000027646 81 1 -0.000014509 -0.000054073 0.000007344 82 6 0.000087843 -0.000046275 0.000130151 83 8 -0.000034573 0.000066397 -0.000057391 84 8 -0.000062311 0.000033321 -0.000048926 85 6 -0.000001542 -0.000080764 -0.000003355 86 1 -0.000001066 0.000008238 0.000001921 87 1 -0.000001622 0.000007363 -0.000001025 88 1 0.000000115 0.000010032 -0.000003944 89 6 0.000001729 -0.000012219 -0.000018449 90 1 0.000001927 0.000002066 0.000007107 91 1 0.000002351 -0.000000231 0.000002785 92 1 -0.000002226 0.000008521 0.000011058 93 19 0.000168467 0.000093333 0.000270395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432287 RMS 0.000105669 Leave Link 716 at Thu Oct 23 14:34:08 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376137 RMS 0.000066207 Search for a local minimum. Step number 40 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .66207D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 DE= -1.49D-05 DEPred=-8.08D-06 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 6.40D-02 DXNew= 2.4175D+00 1.9189D-01 Trust test= 1.84D+00 RLast= 6.40D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 0 1 1 0 ITU= -1 1 0 1 1 1 1 1 1 1 0 0 -1 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00064 0.00173 0.00235 0.00257 0.00366 Eigenvalues --- 0.00457 0.00530 0.00561 0.00579 0.00773 Eigenvalues --- 0.00794 0.00946 0.01008 0.01124 0.01146 Eigenvalues --- 0.01338 0.01341 0.01414 0.01445 0.01490 Eigenvalues --- 0.01498 0.01505 0.01507 0.01514 0.01542 Eigenvalues --- 0.01564 0.01581 0.01646 0.01676 0.01710 Eigenvalues --- 0.01779 0.01818 0.01843 0.01966 0.02044 Eigenvalues --- 0.02197 0.02235 0.02239 0.02272 0.02339 Eigenvalues --- 0.02451 0.02472 0.02742 0.02763 0.02821 Eigenvalues --- 0.03077 0.03298 0.03306 0.03566 0.03756 Eigenvalues --- 0.03872 0.04032 0.04086 0.04281 0.04348 Eigenvalues --- 0.04380 0.04511 0.04542 0.04589 0.04655 Eigenvalues --- 0.04733 0.04822 0.04898 0.04974 0.05001 Eigenvalues --- 0.05029 0.05102 0.05176 0.05241 0.05272 Eigenvalues --- 0.05311 0.05398 0.05466 0.05619 0.05895 Eigenvalues --- 0.05956 0.06024 0.06043 0.06150 0.06259 Eigenvalues --- 0.06348 0.06508 0.06537 0.06596 0.06734 Eigenvalues --- 0.06783 0.06822 0.07045 0.07073 0.07131 Eigenvalues --- 0.07200 0.07299 0.07393 0.07442 0.07826 Eigenvalues --- 0.07894 0.08029 0.08168 0.08265 0.08291 Eigenvalues --- 0.08526 0.08546 0.08827 0.09183 0.09594 Eigenvalues --- 0.10145 0.10294 0.10320 0.10348 0.10360 Eigenvalues --- 0.10455 0.10784 0.10794 0.10808 0.10828 Eigenvalues --- 0.10924 0.11049 0.11479 0.12007 0.12586 Eigenvalues --- 0.12796 0.13069 0.13806 0.14239 0.14965 Eigenvalues --- 0.15358 0.15493 0.15827 0.15899 0.15929 Eigenvalues --- 0.15961 0.15986 0.15994 0.15997 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16023 0.16024 Eigenvalues --- 0.16028 0.16062 0.16199 0.16211 0.16356 Eigenvalues --- 0.16612 0.17020 0.17138 0.17580 0.17935 Eigenvalues --- 0.18286 0.18766 0.19073 0.19345 0.19399 Eigenvalues --- 0.19861 0.20098 0.20111 0.20490 0.21327 Eigenvalues --- 0.21767 0.21994 0.23100 0.23766 0.23915 Eigenvalues --- 0.24330 0.24501 0.24654 0.24938 0.24994 Eigenvalues --- 0.25022 0.25186 0.25385 0.25654 0.25681 Eigenvalues --- 0.25882 0.26129 0.26211 0.26510 0.26626 Eigenvalues --- 0.26908 0.27017 0.27183 0.27247 0.27538 Eigenvalues --- 0.27768 0.28498 0.28575 0.29016 0.29782 Eigenvalues --- 0.30395 0.30803 0.30968 0.31044 0.31204 Eigenvalues --- 0.31329 0.31462 0.31479 0.31518 0.31566 Eigenvalues --- 0.31606 0.31633 0.31670 0.31742 0.31827 Eigenvalues --- 0.31861 0.31903 0.31938 0.32101 0.32296 Eigenvalues --- 0.32835 0.33957 0.34135 0.34224 0.34229 Eigenvalues --- 0.34240 0.34242 0.34246 0.34277 0.34379 Eigenvalues --- 0.34451 0.34457 0.34460 0.35343 0.37351 Eigenvalues --- 0.38051 0.38744 0.39220 0.39840 0.40097 Eigenvalues --- 0.40786 0.41102 0.41270 0.41976 0.42307 Eigenvalues --- 0.42859 0.43240 0.43379 0.43551 0.43608 Eigenvalues --- 0.43839 0.44056 0.44147 0.44723 0.45319 Eigenvalues --- 0.45382 0.45706 0.46379 0.46664 0.47311 Eigenvalues --- 0.49610 0.51342 0.52490 0.53147 0.54305 Eigenvalues --- 0.55429 0.56107 0.57168 0.57737 0.58028 Eigenvalues --- 0.58075 0.58118 0.58176 0.58205 0.59108 Eigenvalues --- 0.68882 0.76307 0.91643 0.96928 0.98131 Eigenvalues --- 0.98869 1.15861 2.86685 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-4.14685044D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.00D-05 SmlDif= 1.00D-05 RMS Error= 0.2145109666D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.81803 -0.34099 -0.59138 -0.08029 0.19464 Iteration 1 RMS(Cart)= 0.00626167 RMS(Int)= 0.00005504 Iteration 2 RMS(Cart)= 0.00008809 RMS(Int)= 0.00001655 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001655 ITry= 1 IFail=0 DXMaxC= 7.42D-02 DCOld= 1.00D+10 DXMaxT= 1.44D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53725 0.00002 0.00020 0.00000 0.00020 2.53746 R2 2.57308 -0.00017 -0.00042 -0.00004 -0.00045 2.57262 R3 2.83851 -0.00013 -0.00021 -0.00026 -0.00047 2.83805 R4 2.88994 -0.00008 0.00047 -0.00010 0.00037 2.89031 R5 2.06247 0.00003 0.00001 -0.00003 -0.00002 2.06245 R6 2.74341 -0.00014 -0.00071 -0.00007 -0.00078 2.74263 R7 2.62398 -0.00015 0.00053 -0.00004 0.00049 2.62447 R8 2.89199 0.00001 0.00012 -0.00012 0.00000 2.89199 R9 2.07453 0.00001 -0.00012 0.00003 -0.00010 2.07444 R10 2.67159 0.00004 -0.00008 0.00009 0.00001 2.67160 R11 2.84975 0.00014 -0.00023 0.00009 -0.00014 2.84961 R12 2.07626 0.00002 -0.00003 0.00004 0.00001 2.07627 R13 2.70306 -0.00015 0.00027 -0.00028 -0.00001 2.70306 R14 2.04889 0.00001 -0.00029 -0.00001 -0.00030 2.04859 R15 2.71391 -0.00021 0.00051 -0.00003 0.00048 2.71439 R16 1.83581 0.00003 0.00003 0.00004 0.00006 1.83587 R17 1.83328 0.00000 0.00006 -0.00001 0.00005 1.83332 R18 2.52314 0.00008 0.00038 0.00013 0.00051 2.52365 R19 2.30720 0.00013 0.00008 0.00003 0.00011 2.30731 R20 2.72955 0.00013 -0.00003 0.00026 0.00022 2.72978 R21 2.06461 0.00000 -0.00011 -0.00001 -0.00012 2.06449 R22 2.06186 -0.00001 -0.00002 -0.00002 -0.00004 2.06182 R23 2.06147 -0.00002 0.00013 -0.00003 0.00011 2.06157 R24 2.96085 -0.00007 0.00093 0.00012 0.00104 2.96189 R25 2.07024 0.00003 -0.00001 0.00001 0.00000 2.07023 R26 2.67981 0.00008 -0.00134 0.00020 -0.00117 2.67864 R27 2.90093 -0.00002 0.00053 -0.00015 0.00038 2.90132 R28 2.91992 -0.00010 0.00010 -0.00030 -0.00020 2.91972 R29 2.06843 -0.00006 -0.00012 0.00003 -0.00008 2.06834 R30 2.69637 0.00032 -0.00025 0.00053 0.00026 2.69662 R31 2.65123 -0.00001 -0.00096 0.00005 -0.00092 2.65031 R32 2.92366 -0.00007 0.00015 -0.00015 0.00001 2.92367 R33 2.07711 -0.00001 -0.00005 -0.00005 -0.00011 2.07701 R34 2.67174 0.00031 -0.00002 0.00049 0.00048 2.67221 R35 2.90149 -0.00004 -0.00005 0.00004 0.00000 2.90149 R36 2.08137 0.00000 -0.00008 -0.00005 -0.00013 2.08125 R37 2.67021 0.00010 -0.00012 0.00017 0.00005 2.67026 R38 2.06254 0.00000 -0.00004 -0.00002 -0.00006 2.06248 R39 5.60435 -0.00004 0.00742 -0.00008 0.00732 5.61167 R40 2.72606 -0.00018 -0.00010 -0.00033 -0.00042 2.72564 R41 5.63263 0.00015 0.00540 -0.00065 0.00477 5.63739 R42 1.85372 0.00002 -0.00019 0.00002 -0.00017 1.85356 R43 1.83591 0.00004 -0.00014 0.00004 -0.00011 1.83580 R44 2.51270 -0.00004 0.00012 -0.00008 0.00004 2.51274 R45 2.30157 -0.00025 0.00033 -0.00035 0.00001 2.30159 R46 2.73142 0.00000 0.00006 -0.00006 0.00000 2.73142 R47 5.12831 0.00011 0.00438 0.00230 0.00671 5.13502 R48 2.90943 -0.00006 0.00016 -0.00007 0.00008 2.90952 R49 2.07456 0.00000 -0.00012 -0.00009 -0.00021 2.07435 R50 2.69834 0.00025 -0.00001 0.00052 0.00050 2.69885 R51 2.88173 0.00003 -0.00022 0.00002 -0.00021 2.88153 R52 2.89624 0.00005 -0.00020 0.00003 -0.00017 2.89607 R53 2.07115 -0.00001 -0.00008 0.00006 -0.00002 2.07113 R54 2.73019 -0.00015 0.00055 -0.00035 0.00020 2.73040 R55 2.63729 0.00021 0.00008 0.00027 0.00034 2.63763 R56 2.93067 0.00005 0.00018 -0.00004 0.00014 2.93081 R57 2.07868 0.00000 -0.00009 -0.00001 -0.00009 2.07859 R58 2.68056 0.00003 0.00040 0.00009 0.00049 2.68105 R59 2.91964 -0.00007 0.00024 -0.00006 0.00019 2.91983 R60 2.07497 -0.00002 0.00010 -0.00002 0.00008 2.07505 R61 2.69743 0.00000 -0.00073 -0.00004 -0.00077 2.69666 R62 2.05786 0.00000 -0.00003 -0.00003 -0.00006 2.05780 R63 2.72214 0.00006 0.00040 0.00007 0.00047 2.72261 R64 1.83926 0.00003 0.00001 0.00003 0.00004 1.83929 R65 1.83477 0.00000 -0.00001 0.00000 -0.00001 1.83476 R66 2.55384 0.00015 -0.00074 0.00019 -0.00056 2.55328 R67 2.27982 -0.00007 0.00018 -0.00008 0.00010 2.27992 R68 2.73871 -0.00014 0.00010 -0.00011 -0.00001 2.73870 R69 5.47189 -0.00016 -0.00130 -0.00255 -0.00381 5.46809 R70 2.06068 0.00001 0.00006 0.00006 0.00012 2.06080 R71 2.06386 0.00008 -0.00021 0.00009 -0.00006 2.06380 R72 2.05973 0.00000 -0.00002 -0.00001 -0.00003 2.05970 R73 7.22953 0.00014 0.02422 0.01926 0.04343 7.27297 R74 2.89045 0.00006 -0.00027 0.00001 -0.00026 2.89019 R75 2.08133 -0.00001 0.00008 -0.00001 0.00007 2.08140 R76 2.68911 -0.00012 -0.00002 -0.00015 -0.00017 2.68894 R77 2.89127 -0.00001 0.00001 0.00001 0.00002 2.89128 R78 2.91056 -0.00003 -0.00010 -0.00008 -0.00017 2.91038 R79 2.06838 -0.00001 0.00001 -0.00002 -0.00001 2.06837 R80 2.67542 -0.00002 0.00009 0.00006 0.00015 2.67557 R81 2.67229 0.00007 -0.00006 0.00010 0.00004 2.67233 R82 2.91179 0.00000 0.00018 -0.00004 0.00014 2.91194 R83 2.07025 -0.00001 0.00005 0.00001 0.00006 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0.99740 0.00004 0.00340 0.00196 0.00537 1.00277 D287 -1.16723 0.00003 0.00355 0.00208 0.00563 -1.16160 D288 3.06857 0.00002 0.00347 0.00202 0.00549 3.07406 D289 3.09775 0.00002 0.00002 0.00021 0.00023 3.09798 D290 0.00806 -0.00003 0.00070 -0.00034 0.00036 0.00842 D291 1.07070 0.00000 0.00130 0.00031 0.00161 1.07232 D292 -3.12793 0.00000 0.00120 0.00028 0.00148 -3.12644 D293 -1.03873 0.00000 0.00125 0.00030 0.00155 -1.03718 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.074210 0.001800 NO RMS Displacement 0.006285 0.001200 NO Predicted change in Energy=-1.307967D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 14:34:08 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 -3.575684 -0.528093 1.773470 2 6 0 -4.420029 -0.909166 -0.445993 3 6 0 -5.772351 -1.192293 0.210048 4 6 0 -5.553028 -2.005658 1.487695 5 6 0 -4.460535 -1.379252 2.317144 6 1 0 -6.360433 -1.796279 -0.493092 7 1 0 -6.493962 -2.000515 2.054957 8 1 0 -4.388026 -1.628329 3.369716 9 1 0 -3.938491 -1.852420 -0.709713 10 8 0 -3.547470 -0.181675 0.457211 11 8 0 -4.639430 -0.079742 -1.538108 12 8 0 -6.428393 0.008133 0.566800 13 1 0 -6.494992 0.537580 -0.245027 14 8 0 -5.221934 -3.327885 1.053963 15 1 0 -5.092954 -3.886877 1.836325 16 6 0 -2.423431 0.101083 2.502817 17 8 0 -2.540270 0.462162 3.783216 18 8 0 -1.349179 0.260642 1.944873 19 6 0 -3.792401 0.745307 4.445547 20 1 0 -4.061770 -0.093515 5.091561 21 1 0 -3.604169 1.627410 5.059466 22 1 0 -4.591604 0.941512 3.729363 23 6 0 -2.728223 1.039106 -2.750422 24 6 0 -1.234820 -0.577279 -1.775691 25 6 0 -1.909286 -1.823690 -2.391108 26 6 0 -3.186587 -1.399794 -3.154295 27 6 0 -3.831471 -0.073939 -2.725706 28 1 0 -2.763549 1.496579 -3.745227 29 1 0 -2.177998 -2.489712 -1.559099 30 1 0 -2.830862 -1.207437 -4.178711 31 1 0 -4.564123 0.184969 -3.492110 32 1 0 -1.698535 -0.390697 -0.801972 33 8 0 -1.399587 0.563566 -2.616898 34 8 0 0.132637 -0.690096 -1.485361 35 8 0 -1.132924 -2.529495 -3.339111 36 1 0 -0.402051 -2.973619 -2.858835 37 8 0 -4.183457 -2.401233 -3.146523 38 1 0 -3.802619 -3.186964 -3.572354 39 6 0 -2.991581 2.170213 -1.746223 40 8 0 -4.142821 2.779420 -2.013766 41 8 0 -2.221657 2.503875 -0.863455 42 6 0 2.023580 0.432004 -2.482622 43 6 0 2.819408 -0.565294 -0.395493 44 6 0 3.127715 -1.748656 -1.319215 45 6 0 1.985962 -2.028627 -2.330828 46 6 0 1.090505 -0.790309 -2.559052 47 1 0 2.896566 0.233234 -3.117701 48 1 0 3.261421 -2.625427 -0.668627 49 1 0 2.478059 -2.256743 -3.285583 50 1 0 0.587940 -0.840018 -3.523804 51 1 0 1.999008 -0.829820 0.281388 52 8 0 2.438386 0.619799 -1.128984 53 8 0 3.973137 -0.259292 0.328010 54 8 0 4.296164 -1.486925 -2.080184 55 1 0 4.970448 -1.159805 -1.459159 56 8 0 1.156491 -3.114203 -1.918683 57 1 0 1.676536 -3.932564 -1.968801 58 6 0 1.393221 1.700342 -3.047510 59 8 0 1.280152 2.700834 -2.146508 60 8 0 1.073606 1.783549 -4.207907 61 6 0 0.776118 3.951748 -2.677078 62 1 0 1.289426 4.199898 -3.606694 63 1 0 -0.297378 3.865664 -2.858488 64 1 0 0.979910 4.696617 -1.907906 65 6 0 4.999125 -0.466262 2.486550 66 6 0 6.275101 1.521874 2.242178 67 6 0 5.152619 2.247731 1.477259 68 6 0 3.783594 1.646324 1.849475 69 6 0 3.815311 0.113290 1.710767 70 1 0 4.836839 -0.262628 3.556757 71 1 0 5.322770 2.085927 0.407159 72 1 0 3.558140 1.893816 2.892117 73 1 0 2.885558 -0.321710 2.094532 74 1 0 7.253805 1.816893 1.850890 75 8 0 6.227322 0.117615 2.067821 76 8 0 6.128912 1.903091 3.596092 77 1 0 6.931051 1.647877 4.079765 78 8 0 5.221236 3.639504 1.689407 79 1 0 5.330025 3.767126 2.647841 80 8 0 2.722754 2.205632 1.080029 81 1 0 2.934888 2.050919 0.139002 82 6 0 5.067623 -1.986478 2.327957 83 8 0 6.291352 -2.461665 2.556226 84 8 0 4.092104 -2.666595 2.077991 85 6 0 6.431717 -3.896297 2.482580 86 1 0 6.180074 -4.249776 1.479803 87 1 0 7.478439 -4.094581 2.709208 88 1 0 5.776974 -4.379557 3.211464 89 6 0 -4.519379 3.870457 -1.143686 90 1 0 -3.751429 4.646894 -1.156452 91 1 0 -5.457069 4.249518 -1.547279 92 1 0 -4.656126 3.501938 -0.124469 93 19 0 0.099602 1.700638 0.298643 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0768269 0.0336769 0.0323864 Leave Link 202 at Thu Oct 23 14:34:08 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 9234.3302121247 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 14:34:08 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= 1.03D-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= 818 820 821 828 829 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 14:34:11 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 14:34:11 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_input0817-190058/Gau-87268.chk" B after Tr= 0.000666 -0.000158 0.000273 Rot= 1.000000 -0.000030 -0.000023 -0.000033 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= -3495.87221937727 Leave Link 401 at Thu Oct 23 14:34:31 2014, MaxMem= 1048576000 cpu: 153.9 (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= 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= -3496.10053648587 DIIS: error= 4.76D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10053648587 IErMin= 1 ErrMin= 4.76D-04 ErrMax= 4.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-04 BMatP= 1.77D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.76D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.899 Goal= None Shift= 0.000 RMSDP=2.56D-05 MaxDP=3.09D-03 OVMax= 3.47D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.56D-05 CP: 1.00D+00 E= -3496.10088070160 Delta-E= -0.000344215739 Rises=F Damp=F DIIS: error= 4.61D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10088070160 IErMin= 2 ErrMin= 4.61D-05 ErrMax= 4.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-06 BMatP= 1.77D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.656D-01 0.107D+01 Coeff: -0.656D-01 0.107D+01 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=5.50D-06 MaxDP=4.14D-04 DE=-3.44D-04 OVMax= 5.38D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.21D-06 CP: 1.00D+00 1.07D+00 E= -3496.10088164717 Delta-E= -0.000000945563 Rises=F Damp=F DIIS: error= 4.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.10088164717 IErMin= 3 ErrMin= 4.05D-05 ErrMax= 4.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-06 BMatP= 3.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.511D-01 0.636D+00 0.415D+00 Coeff: -0.511D-01 0.636D+00 0.415D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.88D-06 MaxDP=3.42D-04 DE=-9.46D-07 OVMax= 4.48D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.38D-06 CP: 1.00D+00 1.09D+00 5.22D-01 E= -3496.10088554980 Delta-E= -0.000003902636 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10088554980 IErMin= 4 ErrMin= 1.50D-05 ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-07 BMatP= 3.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-01 0.227D+00 0.226D+00 0.567D+00 Coeff: -0.199D-01 0.227D+00 0.226D+00 0.567D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=7.47D-07 MaxDP=1.32D-04 DE=-3.90D-06 OVMax= 1.71D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.06D-07 CP: 1.00D+00 1.09D+00 5.23D-01 6.90D-01 E= -3496.10088572493 Delta-E= -0.000000175123 Rises=F Damp=F DIIS: error= 7.90D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10088572493 IErMin= 5 ErrMin= 7.90D-06 ErrMax= 7.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-08 BMatP= 3.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.667D-02 0.700D-01 0.973D-01 0.380D+00 0.460D+00 Coeff: -0.667D-02 0.700D-01 0.973D-01 0.380D+00 0.460D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.14D-07 MaxDP=4.92D-05 DE=-1.75D-07 OVMax= 6.37D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.68D-07 CP: 1.00D+00 1.09D+00 5.42D-01 7.67D-01 6.30D-01 E= -3496.10088578702 Delta-E= -0.000000062088 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10088578702 IErMin= 6 ErrMin= 1.09D-06 ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-09 BMatP= 8.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.851D-03 0.613D-02 0.214D-01 0.122D+00 0.224D+00 0.627D+00 Coeff: -0.851D-03 0.613D-02 0.214D-01 0.122D+00 0.224D+00 0.627D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=7.67D-08 MaxDP=9.53D-06 DE=-6.21D-08 OVMax= 9.60D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.16D-08 CP: 1.00D+00 1.09D+00 5.45D-01 7.79D-01 6.62D-01 CP: 7.20D-01 E= -3496.10088579001 Delta-E= -0.000000002990 Rises=F Damp=F DIIS: error= 5.24D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10088579001 IErMin= 7 ErrMin= 5.24D-07 ErrMax= 5.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-10 BMatP= 3.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-03-0.479D-02 0.902D-03 0.249D-01 0.714D-01 0.347D+00 Coeff-Com: 0.561D+00 Coeff: 0.276D-03-0.479D-02 0.902D-03 0.249D-01 0.714D-01 0.347D+00 Coeff: 0.561D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.83D-08 MaxDP=2.91D-06 DE=-2.99D-09 OVMax= 5.04D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.91D-08 CP: 1.00D+00 1.09D+00 5.46D-01 7.82D-01 6.68D-01 CP: 7.62D-01 6.39D-01 E= -3496.10088578993 Delta-E= 0.000000000075 Rises=F Damp=F DIIS: error= 3.58D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -3496.10088579001 IErMin= 8 ErrMin= 3.58D-07 ErrMax= 3.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-11 BMatP= 5.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-03-0.355D-02-0.122D-02 0.504D-02 0.244D-01 0.158D+00 Coeff-Com: 0.348D+00 0.469D+00 Coeff: 0.244D-03-0.355D-02-0.122D-02 0.504D-02 0.244D-01 0.158D+00 Coeff: 0.348D+00 0.469D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=1.54D-06 DE= 7.46D-11 OVMax= 2.71D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.87D-09 CP: 1.00D+00 1.09D+00 5.45D-01 7.82D-01 6.72D-01 CP: 7.74D-01 6.91D-01 6.48D-01 E= -3496.10088579022 Delta-E= -0.000000000287 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.10088579022 IErMin= 9 ErrMin= 1.16D-07 ErrMax= 1.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 8.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-03-0.134D-02-0.879D-03-0.125D-02 0.237D-02 0.368D-01 Coeff-Com: 0.118D+00 0.292D+00 0.554D+00 Coeff: 0.100D-03-0.134D-02-0.879D-03-0.125D-02 0.237D-02 0.368D-01 Coeff: 0.118D+00 0.292D+00 0.554D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.95D-09 MaxDP=5.03D-07 DE=-2.87D-10 OVMax= 7.65D-07 SCF Done: E(RB3LYP) = -3496.10088579 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0075 KE= 3.470076462223D+03 PE=-2.664112186349D+04 EE= 1.044061430335D+04 Leave Link 502 at Thu Oct 23 14:38:44 2014, MaxMem= 1048576000 cpu: 2016.7 (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 14:38:44 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 14:38:44 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 14:40:13 2014, MaxMem= 1048576000 cpu: 705.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.76901214D-01-3.29751494D-03 1.71005235D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167623 -0.000068122 0.000257580 2 6 -0.000270983 0.000109758 -0.000037159 3 6 0.000125351 0.000006406 0.000034970 4 6 0.000014112 -0.000216273 -0.000206445 5 6 0.000137478 0.000125847 -0.000052122 6 1 0.000000628 -0.000017870 -0.000044574 7 1 -0.000045635 0.000053851 -0.000037066 8 1 -0.000008054 -0.000029639 0.000089895 9 1 0.000050278 0.000000473 0.000002569 10 8 0.000120371 0.000157097 -0.000054535 11 8 0.000153383 -0.000306904 -0.000136169 12 8 0.000013237 0.000022256 0.000009140 13 1 -0.000016787 0.000011232 -0.000010337 14 8 -0.000005176 0.000137952 0.000164436 15 1 0.000004235 -0.000007272 -0.000044990 16 6 0.000176076 -0.000383088 0.000063534 17 8 -0.000003618 0.000171127 -0.000155756 18 8 -0.000042774 0.000103014 -0.000106725 19 6 -0.000114937 0.000045163 0.000034079 20 1 0.000023138 -0.000096066 -0.000047274 21 1 -0.000010432 0.000005005 -0.000006189 22 1 0.000018930 0.000007126 0.000041852 23 6 -0.000538415 0.000140015 0.000028402 24 6 -0.000417304 -0.000524905 -0.000017817 25 6 -0.000048526 0.000228975 0.000052986 26 6 0.000237200 0.000030315 0.000052720 27 6 0.000096603 0.000167129 0.000154422 28 1 0.000018158 -0.000034027 -0.000049477 29 1 -0.000029650 -0.000030668 -0.000015550 30 1 -0.000024601 0.000037104 -0.000015655 31 1 -0.000010408 -0.000004564 -0.000009557 32 1 0.000198965 0.000160032 -0.000016700 33 8 0.000244763 0.000166113 0.000094247 34 8 0.000342887 -0.000168947 -0.000110785 35 8 -0.000055954 -0.000171942 -0.000114632 36 1 0.000081388 0.000078576 0.000005215 37 8 -0.000240620 0.000062452 -0.000090922 38 1 0.000086660 -0.000070647 0.000098680 39 6 0.000171645 0.000206065 0.000127347 40 8 0.000056719 0.000007840 -0.000017721 41 8 -0.000185371 -0.000271740 -0.000234391 42 6 -0.000182334 -0.000128995 -0.000197338 43 6 -0.000288120 0.000346913 -0.000134422 44 6 0.000161265 0.000013931 -0.000101139 45 6 0.000189660 0.000151191 -0.000091399 46 6 -0.000056300 0.000060776 0.000186309 47 1 0.000059693 0.000042062 0.000024586 48 1 -0.000024691 -0.000021141 0.000004884 49 1 -0.000029694 -0.000021781 0.000037586 50 1 0.000017361 0.000040628 -0.000041193 51 1 0.000022212 -0.000087705 0.000000983 52 8 0.000221089 -0.000169920 0.000201783 53 8 0.000045850 -0.000235069 0.000198743 54 8 -0.000091777 -0.000022457 0.000080793 55 1 0.000026401 0.000022002 -0.000009807 56 8 -0.000140466 -0.000138578 0.000062078 57 1 0.000024051 0.000001017 -0.000003336 58 6 -0.000254667 -0.000272168 -0.000317941 59 8 -0.000002298 0.000292941 0.000164053 60 8 0.000081973 0.000076461 0.000102802 61 6 0.000050154 -0.000282862 0.000322121 62 1 0.000017997 0.000035893 0.000005034 63 1 -0.000058665 0.000171944 -0.000304305 64 1 -0.000031488 0.000007084 0.000004966 65 6 0.000164329 -0.000003753 0.000021771 66 6 -0.000011065 -0.000051521 -0.000073541 67 6 -0.000023994 0.000046799 -0.000011953 68 6 0.000010625 -0.000108063 0.000039813 69 6 0.000041372 0.000217930 -0.000177030 70 1 -0.000023988 -0.000043976 -0.000005600 71 1 -0.000008043 0.000015947 0.000033015 72 1 -0.000002126 0.000011501 -0.000011588 73 1 -0.000006307 -0.000017183 0.000013208 74 1 0.000000376 -0.000011064 0.000021918 75 8 -0.000051441 0.000019677 0.000060508 76 8 -0.000021249 -0.000008698 0.000062344 77 1 -0.000012718 0.000029416 -0.000022431 78 8 0.000040055 -0.000011262 0.000011130 79 1 -0.000009353 0.000013659 0.000008442 80 8 -0.000024321 -0.000002104 -0.000054393 81 1 -0.000009227 0.000022846 0.000057728 82 6 0.000005284 -0.000058914 0.000091233 83 8 0.000044338 -0.000015561 -0.000051593 84 8 -0.000040099 0.000093323 -0.000051051 85 6 -0.000011429 -0.000001371 0.000000416 86 1 -0.000007707 0.000000546 0.000000502 87 1 0.000002202 0.000002985 0.000000333 88 1 0.000000184 -0.000001296 -0.000003578 89 6 -0.000013942 -0.000021025 -0.000030036 90 1 0.000002722 0.000001617 0.000002644 91 1 -0.000001490 0.000001143 0.000012894 92 1 -0.000003746 0.000002905 0.000008191 93 19 0.000078214 0.000155086 0.000171338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538415 RMS 0.000123216 Leave Link 716 at Thu Oct 23 14:40:13 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276756 RMS 0.000060164 Search for a local minimum. Step number 41 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .60164D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 41 DE= -1.58D-05 DEPred=-1.31D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 2.4175D+00 3.3015D-01 Trust test= 1.21D+00 RLast= 1.10D-01 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 0 1 1 ITU= 0 -1 1 0 1 1 1 1 1 1 1 0 0 -1 -1 0 -1 1 0 1 ITU= 0 Eigenvalues --- 0.00058 0.00180 0.00243 0.00252 0.00352 Eigenvalues --- 0.00402 0.00515 0.00558 0.00580 0.00781 Eigenvalues --- 0.00790 0.00932 0.01009 0.01112 0.01139 Eigenvalues --- 0.01340 0.01362 0.01389 0.01416 0.01482 Eigenvalues --- 0.01493 0.01502 0.01507 0.01510 0.01540 Eigenvalues --- 0.01552 0.01568 0.01645 0.01682 0.01712 Eigenvalues --- 0.01780 0.01841 0.01882 0.01983 0.02071 Eigenvalues --- 0.02192 0.02237 0.02243 0.02307 0.02337 Eigenvalues --- 0.02459 0.02471 0.02742 0.02764 0.02827 Eigenvalues --- 0.03073 0.03293 0.03301 0.03550 0.03737 Eigenvalues --- 0.03874 0.04022 0.04090 0.04270 0.04345 Eigenvalues --- 0.04379 0.04508 0.04543 0.04588 0.04650 Eigenvalues --- 0.04723 0.04802 0.04898 0.04984 0.05002 Eigenvalues --- 0.05028 0.05104 0.05169 0.05252 0.05285 Eigenvalues --- 0.05314 0.05386 0.05464 0.05619 0.05899 Eigenvalues --- 0.05960 0.06000 0.06031 0.06154 0.06261 Eigenvalues --- 0.06351 0.06529 0.06539 0.06601 0.06743 Eigenvalues --- 0.06817 0.06825 0.07043 0.07073 0.07130 Eigenvalues --- 0.07201 0.07301 0.07392 0.07453 0.07835 Eigenvalues --- 0.07900 0.08146 0.08162 0.08273 0.08323 Eigenvalues --- 0.08465 0.08546 0.08840 0.09182 0.09575 Eigenvalues --- 0.10131 0.10302 0.10325 0.10350 0.10361 Eigenvalues --- 0.10471 0.10786 0.10796 0.10809 0.10882 Eigenvalues --- 0.10929 0.11053 0.11468 0.12008 0.12432 Eigenvalues --- 0.12823 0.13095 0.13847 0.14244 0.14955 Eigenvalues --- 0.15367 0.15504 0.15845 0.15898 0.15926 Eigenvalues --- 0.15975 0.15991 0.15993 0.15997 0.16001 Eigenvalues --- 0.16003 0.16007 0.16011 0.16024 0.16028 Eigenvalues --- 0.16031 0.16061 0.16199 0.16220 0.16504 Eigenvalues --- 0.16685 0.17024 0.17174 0.17660 0.17990 Eigenvalues --- 0.18305 0.18768 0.19081 0.19372 0.19401 Eigenvalues --- 0.19851 0.20088 0.20126 0.20458 0.21335 Eigenvalues --- 0.21770 0.21963 0.23041 0.23863 0.23957 Eigenvalues --- 0.24316 0.24507 0.24624 0.24948 0.24996 Eigenvalues --- 0.25030 0.25194 0.25385 0.25670 0.25691 Eigenvalues --- 0.25884 0.26131 0.26156 0.26460 0.26619 Eigenvalues --- 0.26914 0.27024 0.27230 0.27367 0.27524 Eigenvalues --- 0.27703 0.28589 0.28682 0.29045 0.29874 Eigenvalues --- 0.30412 0.30805 0.30961 0.31077 0.31207 Eigenvalues --- 0.31326 0.31461 0.31482 0.31533 0.31553 Eigenvalues --- 0.31609 0.31629 0.31656 0.31757 0.31795 Eigenvalues --- 0.31861 0.31905 0.31948 0.32101 0.32291 Eigenvalues --- 0.32632 0.33957 0.34135 0.34227 0.34231 Eigenvalues --- 0.34240 0.34242 0.34246 0.34311 0.34380 Eigenvalues --- 0.34455 0.34459 0.34463 0.35091 0.37246 Eigenvalues --- 0.37895 0.38776 0.39202 0.39777 0.40193 Eigenvalues --- 0.40541 0.41001 0.41534 0.42013 0.42209 Eigenvalues --- 0.42859 0.43217 0.43380 0.43552 0.43683 Eigenvalues --- 0.43990 0.44109 0.44318 0.44643 0.45062 Eigenvalues --- 0.45358 0.45708 0.46086 0.46530 0.47501 Eigenvalues --- 0.49559 0.52178 0.52473 0.53190 0.54292 Eigenvalues --- 0.55431 0.56153 0.57215 0.57739 0.58028 Eigenvalues --- 0.58074 0.58116 0.58178 0.58205 0.61140 Eigenvalues --- 0.68901 0.76395 0.91348 0.96937 0.98159 Eigenvalues --- 0.98930 1.15729 2.81788 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-3.66070931D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.94D-05 SmlDif= 1.00D-05 RMS Error= 0.1620286537D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.34165 0.05387 -0.53165 -0.19310 0.32923 Iteration 1 RMS(Cart)= 0.00482585 RMS(Int)= 0.00002103 Iteration 2 RMS(Cart)= 0.00002868 RMS(Int)= 0.00000766 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000766 ITry= 1 IFail=0 DXMaxC= 4.43D-02 DCOld= 1.00D+10 DXMaxT= 1.44D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53746 -0.00011 0.00011 -0.00006 0.00004 2.53750 R2 2.57262 0.00005 -0.00022 0.00014 -0.00008 2.57254 R3 2.83805 -0.00009 -0.00038 -0.00007 -0.00045 2.83760 R4 2.89031 -0.00015 0.00017 -0.00017 0.00000 2.89031 R5 2.06245 0.00002 0.00007 0.00001 0.00008 2.06253 R6 2.74263 0.00003 -0.00056 0.00012 -0.00045 2.74218 R7 2.62447 -0.00015 0.00021 -0.00008 0.00013 2.62460 R8 2.89199 0.00001 -0.00002 -0.00004 -0.00006 2.89193 R9 2.07444 0.00004 -0.00005 0.00005 0.00000 2.07444 R10 2.67160 0.00003 0.00003 0.00002 0.00004 2.67164 R11 2.84961 0.00014 0.00002 0.00008 0.00010 2.84971 R12 2.07627 0.00002 0.00006 0.00002 0.00008 2.07634 R13 2.70306 -0.00016 -0.00019 -0.00018 -0.00037 2.70268 R14 2.04859 0.00010 -0.00017 0.00009 -0.00008 2.04851 R15 2.71439 -0.00025 0.00016 -0.00015 0.00001 2.71439 R16 1.83587 0.00001 0.00004 0.00000 0.00003 1.83590 R17 1.83332 -0.00003 0.00001 -0.00003 -0.00002 1.83330 R18 2.52365 -0.00008 0.00030 -0.00003 0.00027 2.52392 R19 2.30731 0.00003 0.00012 -0.00004 0.00008 2.30738 R20 2.72978 0.00007 0.00020 0.00009 0.00029 2.73007 R21 2.06449 0.00004 -0.00007 0.00002 -0.00004 2.06445 R22 2.06182 0.00000 -0.00006 0.00001 -0.00005 2.06177 R23 2.06157 -0.00004 0.00005 -0.00004 0.00001 2.06158 R24 2.96189 -0.00018 0.00046 -0.00032 0.00014 2.96203 R25 2.07023 0.00003 0.00003 0.00002 0.00005 2.07029 R26 2.67864 0.00027 -0.00049 0.00031 -0.00019 2.67845 R27 2.90132 -0.00010 0.00018 -0.00014 0.00005 2.90136 R28 2.91972 -0.00011 -0.00013 -0.00027 -0.00040 2.91932 R29 2.06834 -0.00005 -0.00016 0.00003 -0.00014 2.06821 R30 2.69662 0.00019 0.00055 0.00016 0.00071 2.69734 R31 2.65031 0.00025 -0.00058 0.00027 -0.00031 2.65000 R32 2.92367 -0.00008 -0.00025 -0.00008 -0.00033 2.92334 R33 2.07701 0.00002 -0.00002 0.00001 -0.00001 2.07700 R34 2.67221 0.00013 0.00042 0.00000 0.00043 2.67264 R35 2.90149 -0.00004 -0.00018 -0.00002 -0.00019 2.90129 R36 2.08125 0.00001 -0.00003 0.00001 -0.00002 2.08122 R37 2.67026 0.00012 0.00005 0.00014 0.00020 2.67046 R38 2.06248 0.00001 -0.00001 0.00001 -0.00001 2.06247 R39 5.61167 -0.00006 0.00656 0.00166 0.00819 5.61986 R40 2.72564 -0.00010 -0.00044 -0.00011 -0.00055 2.72510 R41 5.63739 0.00018 0.00839 0.00335 0.01174 5.64914 R42 1.85356 0.00003 -0.00009 0.00000 -0.00009 1.85347 R43 1.83580 0.00005 -0.00003 0.00001 -0.00002 1.83578 R44 2.51274 -0.00003 0.00004 0.00002 0.00007 2.51281 R45 2.30159 -0.00027 -0.00007 -0.00016 -0.00022 2.30137 R46 2.73142 -0.00002 0.00002 -0.00005 -0.00003 2.73139 R47 5.13502 0.00007 0.00374 0.00131 0.00507 5.14009 R48 2.90952 -0.00010 -0.00008 -0.00006 -0.00013 2.90938 R49 2.07435 0.00003 -0.00007 -0.00001 -0.00008 2.07427 R50 2.69885 0.00019 0.00050 0.00029 0.00079 2.69964 R51 2.88153 0.00007 -0.00001 0.00009 0.00007 2.88159 R52 2.89607 0.00004 -0.00013 0.00006 -0.00007 2.89600 R53 2.07113 0.00001 -0.00004 0.00005 0.00001 2.07113 R54 2.73040 -0.00018 -0.00011 -0.00016 -0.00027 2.73013 R55 2.63763 0.00013 0.00033 0.00013 0.00046 2.63809 R56 2.93081 0.00000 0.00013 -0.00016 -0.00003 2.93078 R57 2.07859 0.00002 -0.00004 0.00002 -0.00001 2.07857 R58 2.68105 -0.00009 0.00025 -0.00012 0.00013 2.68118 R59 2.91983 0.00003 0.00028 0.00018 0.00046 2.92030 R60 2.07505 -0.00004 0.00002 -0.00004 -0.00002 2.07503 R61 2.69666 0.00019 -0.00043 0.00022 -0.00021 2.69645 R62 2.05780 0.00003 0.00002 0.00004 0.00006 2.05786 R63 2.72261 -0.00005 0.00034 -0.00012 0.00021 2.72283 R64 1.83929 0.00002 0.00002 -0.00001 0.00001 1.83931 R65 1.83476 0.00001 0.00000 0.00001 0.00001 1.83477 R66 2.55328 0.00027 -0.00007 0.00020 0.00014 2.55342 R67 2.27992 -0.00011 -0.00002 -0.00003 -0.00005 2.27987 R68 2.73870 -0.00015 -0.00008 -0.00012 -0.00020 2.73850 R69 5.46809 -0.00015 -0.00459 -0.00196 -0.00654 5.46155 R70 2.06080 0.00001 0.00005 0.00006 0.00010 2.06090 R71 2.06380 0.00005 0.00007 -0.00005 0.00001 2.06381 R72 2.05970 0.00000 0.00000 -0.00001 -0.00001 2.05970 R73 7.27297 0.00011 0.00937 0.01662 0.02599 7.29895 R74 2.89019 0.00006 0.00013 0.00010 0.00023 2.89042 R75 2.08140 -0.00001 0.00006 0.00000 0.00005 2.08145 R76 2.68894 -0.00008 -0.00032 -0.00001 -0.00033 2.68861 R77 2.89128 -0.00003 0.00003 -0.00001 0.00002 2.89130 R78 2.91038 0.00001 -0.00011 0.00000 -0.00011 2.91027 R79 2.06837 -0.00001 -0.00002 0.00000 -0.00001 2.06835 R80 2.67557 -0.00001 -0.00002 0.00001 -0.00001 2.67555 R81 2.67233 0.00004 0.00014 0.00002 0.00015 2.67248 R82 2.91194 0.00001 0.00010 -0.00004 0.00007 2.91200 R83 2.07030 -0.00003 0.00001 -0.00001 0.00001 2.07031 R84 2.66361 0.00001 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1.00719 D287 -1.16160 -0.00002 0.00400 0.00010 0.00410 -1.15750 D288 3.07406 -0.00001 0.00415 0.00011 0.00426 3.07832 D289 3.09798 0.00002 0.00013 -0.00010 0.00002 3.09800 D290 0.00842 -0.00003 -0.00013 -0.00016 -0.00029 0.00813 D291 1.07232 -0.00001 0.00058 0.00026 0.00083 1.07315 D292 -3.12644 0.00000 0.00054 0.00024 0.00077 -3.12567 D293 -1.03718 0.00000 0.00056 0.00025 0.00081 -1.03637 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.044270 0.001800 NO RMS Displacement 0.004831 0.001200 NO Predicted change in Energy=-7.385926D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 14:40:13 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 -3.577734 -0.527069 1.773880 2 6 0 -4.420714 -0.909620 -0.446007 3 6 0 -5.773924 -1.190220 0.209285 4 6 0 -5.557012 -2.002102 1.488245 5 6 0 -4.464336 -1.376201 2.317927 6 1 0 -6.362304 -1.794334 -0.493500 7 1 0 -6.498451 -1.994094 2.054716 8 1 0 -4.392975 -1.624754 3.370656 9 1 0 -3.940311 -1.853571 -0.709481 10 8 0 -3.547581 -0.183124 0.457062 11 8 0 -4.638163 -0.080361 -1.538726 12 8 0 -6.428484 0.011707 0.563788 13 1 0 -6.491879 0.540827 -0.248527 14 8 0 -5.227894 -3.325425 1.057012 15 1 0 -5.103086 -3.884155 1.840223 16 6 0 -2.426152 0.103185 2.502864 17 8 0 -2.543142 0.465636 3.783011 18 8 0 -1.351912 0.263542 1.945036 19 6 0 -3.795583 0.747441 4.445667 20 1 0 -4.066713 -0.093419 5.088247 21 1 0 -3.606354 1.626843 5.063095 22 1 0 -4.593804 0.947616 3.729478 23 6 0 -2.726838 1.036064 -2.752761 24 6 0 -1.235289 -0.579960 -1.774783 25 6 0 -1.910226 -1.826542 -2.388799 26 6 0 -3.186607 -1.403180 -3.153464 27 6 0 -3.830673 -0.076473 -2.726656 28 1 0 -2.762219 1.491758 -3.748410 29 1 0 -2.179654 -2.491412 -1.556107 30 1 0 -2.830275 -1.212493 -4.177968 31 1 0 -4.563390 0.182043 -3.493128 32 1 0 -1.699060 -0.391309 -0.801570 33 8 0 -1.398626 0.559938 -2.618190 34 8 0 0.131816 -0.694058 -1.484084 35 8 0 -1.132762 -2.533737 -3.335198 36 1 0 -0.401782 -2.975846 -2.853325 37 8 0 -4.184368 -2.403872 -3.144804 38 1 0 -3.804286 -3.190216 -3.570155 39 6 0 -2.989478 2.168658 -1.750011 40 8 0 -4.140429 2.778380 -2.017792 41 8 0 -2.219558 2.501733 -0.867174 42 6 0 2.020630 0.432577 -2.480050 43 6 0 2.819964 -0.564733 -0.394213 44 6 0 3.129962 -1.746656 -1.319151 45 6 0 1.987993 -2.028505 -2.329975 46 6 0 1.090063 -0.791507 -2.557302 47 1 0 2.894527 0.235792 -3.114423 48 1 0 3.266294 -2.623652 -0.669422 49 1 0 2.479922 -2.255515 -3.285067 50 1 0 0.588020 -0.841776 -3.522332 51 1 0 2.001502 -0.832108 0.283903 52 8 0 2.434619 0.620044 -1.125674 53 8 0 3.974354 -0.256449 0.327731 54 8 0 4.297194 -1.481783 -2.081027 55 1 0 4.971165 -1.153383 -1.460328 56 8 0 1.160873 -3.115669 -1.917683 57 1 0 1.682579 -3.932976 -1.967838 58 6 0 1.388723 1.700235 -3.044829 59 8 0 1.271235 2.699868 -2.143327 60 8 0 1.071875 1.784130 -4.205909 61 6 0 0.767867 3.950188 -2.675638 62 1 0 1.293602 4.205340 -3.596436 63 1 0 -0.302304 3.859890 -2.873898 64 1 0 0.956483 4.692769 -1.900412 65 6 0 5.002129 -0.466817 2.485612 66 6 0 6.277723 1.521991 2.245255 67 6 0 5.155409 2.249225 1.481514 68 6 0 3.786232 1.646941 1.851895 69 6 0 3.817908 0.114177 1.711288 70 1 0 4.839693 -0.265697 3.556300 71 1 0 5.325872 2.089729 0.411114 72 1 0 3.559935 1.893039 2.894691 73 1 0 2.888401 -0.321313 2.095048 74 1 0 7.256564 1.817759 1.854898 75 8 0 6.230126 0.118059 2.068283 76 8 0 6.131103 1.900485 3.599970 77 1 0 6.932747 1.643393 4.083482 78 8 0 5.223748 3.640533 1.696626 79 1 0 5.332859 3.766140 2.655287 80 8 0 2.725989 2.207238 1.082398 81 1 0 2.936964 2.050303 0.141445 82 6 0 5.070560 -1.986684 2.323572 83 8 0 6.294552 -2.462490 2.548637 84 8 0 4.094548 -2.666120 2.073452 85 6 0 6.434674 -3.897063 2.471494 86 1 0 6.182068 -4.248051 1.468094 87 1 0 7.481595 -4.095911 2.696668 88 1 0 5.780530 -4.381878 3.199855 89 6 0 -4.515859 3.870689 -1.148848 90 1 0 -3.746992 4.646210 -1.162280 91 1 0 -5.453042 4.250450 -1.552962 92 1 0 -4.653204 3.503515 -0.129214 93 19 0 0.101501 1.701626 0.303725 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0768453 0.0336570 0.0323775 Leave Link 202 at Thu Oct 23 14:40:13 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9233.7857982708 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 14:40:14 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= 1.03D-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= 818 820 821 828 829 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 14:40:17 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 14:40:17 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_input0817-190058/Gau-87268.chk" B after Tr= 0.000143 0.000052 0.000589 Rot= 1.000000 0.000017 -0.000003 -0.000007 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= -3495.87227511983 Leave Link 401 at Thu Oct 23 14:40:36 2014, MaxMem= 1048576000 cpu: 153.8 (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= 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= -3496.10076264726 DIIS: error= 2.72D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10076264726 IErMin= 1 ErrMin= 2.72D-04 ErrMax= 2.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-05 BMatP= 6.81D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.72D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.899 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=1.97D-03 OVMax= 2.11D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.57D-05 CP: 1.00D+00 E= -3496.10089705130 Delta-E= -0.000134404037 Rises=F Damp=F DIIS: error= 2.52D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10089705130 IErMin= 2 ErrMin= 2.52D-05 ErrMax= 2.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 6.81D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.686D-01 0.107D+01 Coeff: -0.686D-01 0.107D+01 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.05D-06 MaxDP=2.67D-04 DE=-1.34D-04 OVMax= 3.10D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.80D-06 CP: 1.00D+00 1.08D+00 E= -3496.10089767826 Delta-E= -0.000000626966 Rises=F Damp=F DIIS: error= 2.34D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.10089767826 IErMin= 3 ErrMin= 2.34D-05 ErrMax= 2.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 1.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.503D-01 0.626D+00 0.424D+00 Coeff: -0.503D-01 0.626D+00 0.424D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=1.33D-04 DE=-6.27D-07 OVMax= 2.13D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.99D-07 CP: 1.00D+00 1.09D+00 5.48D-01 E= -3496.10089885077 Delta-E= -0.000001172510 Rises=F Damp=F DIIS: error= 8.35D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10089885077 IErMin= 4 ErrMin= 8.35D-06 ErrMax= 8.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 1.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-01 0.218D+00 0.231D+00 0.571D+00 Coeff: -0.192D-01 0.218D+00 0.231D+00 0.571D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.03D-07 MaxDP=5.56D-05 DE=-1.17D-06 OVMax= 7.39D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.39D-07 CP: 1.00D+00 1.09D+00 5.59D-01 7.35D-01 E= -3496.10089891056 Delta-E= -0.000000059783 Rises=F Damp=F DIIS: error= 3.49D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10089891056 IErMin= 5 ErrMin= 3.49D-06 ErrMax= 3.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-08 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.603D-02 0.626D-01 0.952D-01 0.370D+00 0.478D+00 Coeff: -0.603D-02 0.626D-01 0.952D-01 0.370D+00 0.478D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.70D-07 MaxDP=2.31D-05 DE=-5.98D-08 OVMax= 2.76D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 1.00D+00 1.09D+00 5.74D-01 7.99D-01 6.49D-01 E= -3496.10089892835 Delta-E= -0.000000017793 Rises=F Damp=F DIIS: error= 7.36D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10089892835 IErMin= 6 ErrMin= 7.36D-07 ErrMax= 7.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 2.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.695D-03 0.434D-02 0.208D-01 0.122D+00 0.249D+00 0.605D+00 Coeff: -0.695D-03 0.434D-02 0.208D-01 0.122D+00 0.249D+00 0.605D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.77D-08 MaxDP=6.72D-06 DE=-1.78D-08 OVMax= 5.91D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.19D-08 CP: 1.00D+00 1.09D+00 5.77D-01 8.11D-01 6.82D-01 CP: 7.00D-01 E= -3496.10089892906 Delta-E= -0.000000000711 Rises=F Damp=F DIIS: error= 2.11D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10089892906 IErMin= 7 ErrMin= 2.11D-07 ErrMax= 2.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-10 BMatP= 1.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D-03-0.488D-02 0.647D-03 0.242D-01 0.806D-01 0.328D+00 Coeff-Com: 0.571D+00 Coeff: 0.293D-03-0.488D-02 0.647D-03 0.242D-01 0.806D-01 0.328D+00 Coeff: 0.571D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=1.87D-06 DE=-7.11D-10 OVMax= 2.60D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.20D-08 CP: 1.00D+00 1.09D+00 5.78D-01 8.14D-01 6.90D-01 CP: 7.45D-01 6.76D-01 E= -3496.10089892910 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.10089892910 IErMin= 8 ErrMin= 1.38D-07 ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-11 BMatP= 1.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-03-0.328D-02-0.134D-02 0.374D-02 0.251D-01 0.137D+00 Coeff-Com: 0.335D+00 0.503D+00 Coeff: 0.230D-03-0.328D-02-0.134D-02 0.374D-02 0.251D-01 0.137D+00 Coeff: 0.335D+00 0.503D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=6.86D-09 MaxDP=6.88D-07 DE=-4.00D-11 OVMax= 1.16D-06 SCF Done: E(RB3LYP) = -3496.10089893 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0075 KE= 3.470075796452D+03 PE=-2.664003877927D+04 EE= 1.044007628562D+04 Leave Link 502 at Thu Oct 23 14:44:22 2014, MaxMem= 1048576000 cpu: 1800.0 (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 14:44:23 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 14:44:23 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 14:45:51 2014, MaxMem= 1048576000 cpu: 703.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.74840252D-01-5.81186849D-03 1.71638722D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000240640 -0.000118253 0.000235086 2 6 -0.000217892 0.000022488 -0.000153520 3 6 0.000134829 0.000027038 0.000014425 4 6 -0.000005200 -0.000128137 -0.000146027 5 6 0.000171068 0.000086570 -0.000088479 6 1 0.000003760 -0.000010907 -0.000050755 7 1 -0.000037901 0.000027763 -0.000053054 8 1 -0.000014397 0.000012391 0.000111010 9 1 0.000002848 0.000002383 0.000058895 10 8 0.000119025 0.000253105 -0.000061053 11 8 0.000056681 -0.000245127 -0.000120518 12 8 0.000016060 0.000017490 0.000013631 13 1 -0.000029787 0.000006999 -0.000008429 14 8 0.000003750 0.000066199 0.000128745 15 1 0.000011919 -0.000000688 -0.000037989 16 6 0.000313165 -0.000295206 0.000232396 17 8 -0.000097842 0.000127443 -0.000177015 18 8 -0.000102119 0.000032676 -0.000092125 19 6 -0.000010951 0.000040615 -0.000024168 20 1 0.000024465 -0.000096941 -0.000038071 21 1 -0.000028976 0.000016006 -0.000008098 22 1 0.000000896 0.000001530 0.000051211 23 6 -0.000601615 0.000135131 -0.000035696 24 6 -0.000434446 -0.000287618 -0.000138145 25 6 0.000071489 0.000138103 -0.000059380 26 6 0.000186306 0.000004574 0.000038996 27 6 0.000092698 0.000219076 0.000230089 28 1 0.000069048 -0.000009970 -0.000029211 29 1 -0.000039772 -0.000042826 -0.000026129 30 1 -0.000023607 0.000037493 -0.000013421 31 1 -0.000008205 -0.000017528 -0.000020658 32 1 0.000180287 0.000178378 -0.000004198 33 8 0.000239374 -0.000019547 0.000196330 34 8 0.000417390 -0.000148308 0.000024365 35 8 -0.000138738 -0.000115257 0.000029150 36 1 0.000149667 0.000012414 -0.000071361 37 8 -0.000204556 0.000084088 -0.000100500 38 1 0.000090261 -0.000078904 0.000104610 39 6 0.000073016 0.000003367 0.000162817 40 8 0.000082967 0.000037938 -0.000067365 41 8 -0.000081136 -0.000162026 -0.000129990 42 6 -0.000081179 -0.000107270 -0.000048769 43 6 -0.000219494 0.000322430 -0.000048596 44 6 0.000172013 0.000000332 -0.000153241 45 6 0.000170781 0.000232170 -0.000093691 46 6 -0.000043201 -0.000053226 0.000044687 47 1 0.000041692 0.000038576 0.000000525 48 1 -0.000027706 -0.000008076 0.000016321 49 1 -0.000032421 0.000001615 0.000024022 50 1 0.000008828 0.000048901 -0.000028863 51 1 0.000010777 -0.000062087 -0.000005126 52 8 0.000159398 -0.000119272 0.000028568 53 8 0.000013281 -0.000209411 0.000234033 54 8 -0.000104845 -0.000016168 0.000101072 55 1 0.000031163 0.000014450 -0.000015237 56 8 -0.000185307 -0.000118476 0.000107590 57 1 -0.000001878 0.000007721 -0.000023938 58 6 -0.000232087 -0.000264206 -0.000258719 59 8 0.000033450 0.000230095 0.000128364 60 8 0.000087123 0.000067533 0.000086514 61 6 0.000016346 -0.000212609 0.000262276 62 1 0.000026782 0.000037004 0.000010339 63 1 -0.000017404 0.000124903 -0.000248433 64 1 -0.000028013 -0.000002167 0.000007436 65 6 0.000070915 -0.000018247 0.000048465 66 6 -0.000007591 -0.000064318 -0.000003427 67 6 -0.000037959 0.000029694 -0.000036244 68 6 0.000034788 -0.000053665 0.000075304 69 6 0.000045676 0.000135866 -0.000232325 70 1 -0.000015926 -0.000038362 -0.000015064 71 1 0.000000325 0.000005515 0.000030702 72 1 0.000008806 0.000023603 -0.000013578 73 1 -0.000009940 -0.000012283 0.000026510 74 1 0.000000802 -0.000002089 0.000018121 75 8 -0.000004207 0.000035990 0.000003959 76 8 -0.000018297 -0.000018529 0.000023755 77 1 -0.000010034 0.000043315 -0.000023177 78 8 0.000041905 -0.000001269 0.000011909 79 1 -0.000014150 0.000012391 0.000011651 80 8 -0.000062485 -0.000045837 -0.000075281 81 1 0.000005128 0.000044275 0.000076194 82 6 -0.000057285 -0.000061012 0.000048887 83 8 0.000076865 -0.000054248 -0.000032142 84 8 -0.000013938 0.000095082 -0.000029056 85 6 -0.000014200 0.000059926 0.000001230 86 1 -0.000009386 -0.000005781 -0.000001206 87 1 0.000002969 -0.000003378 0.000000375 88 1 -0.000000949 -0.000009014 -0.000002009 89 6 -0.000008408 -0.000015732 -0.000025981 90 1 -0.000001498 0.000005887 0.000000834 91 1 -0.000001514 0.000002134 0.000012899 92 1 -0.000000496 -0.000012644 0.000000114 93 19 0.000008790 0.000155956 0.000095042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601615 RMS 0.000112575 Leave Link 716 at Thu Oct 23 14:45:51 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000270243 RMS 0.000050880 Search for a local minimum. Step number 42 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .50880D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 41 42 DE= -1.31D-05 DEPred=-7.39D-06 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 6.60D-02 DXNew= 2.4175D+00 1.9785D-01 Trust test= 1.78D+00 RLast= 6.60D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 0 1 ITU= 1 0 -1 1 0 1 1 1 1 1 1 1 0 0 -1 -1 0 -1 1 0 ITU= 1 0 Eigenvalues --- 0.00051 0.00172 0.00245 0.00252 0.00299 Eigenvalues --- 0.00382 0.00509 0.00559 0.00586 0.00789 Eigenvalues --- 0.00792 0.00911 0.01008 0.01084 0.01152 Eigenvalues --- 0.01290 0.01345 0.01363 0.01418 0.01475 Eigenvalues --- 0.01494 0.01502 0.01508 0.01512 0.01533 Eigenvalues --- 0.01553 0.01569 0.01647 0.01687 0.01713 Eigenvalues --- 0.01771 0.01839 0.01893 0.01991 0.02089 Eigenvalues --- 0.02189 0.02238 0.02244 0.02325 0.02375 Eigenvalues --- 0.02449 0.02480 0.02743 0.02763 0.02833 Eigenvalues --- 0.03111 0.03268 0.03355 0.03533 0.03707 Eigenvalues --- 0.03872 0.04009 0.04089 0.04264 0.04339 Eigenvalues --- 0.04379 0.04514 0.04538 0.04587 0.04652 Eigenvalues --- 0.04728 0.04795 0.04894 0.04983 0.04998 Eigenvalues --- 0.05030 0.05120 0.05184 0.05255 0.05302 Eigenvalues --- 0.05343 0.05393 0.05463 0.05635 0.05904 Eigenvalues --- 0.05960 0.05979 0.06037 0.06153 0.06263 Eigenvalues --- 0.06352 0.06529 0.06563 0.06606 0.06764 Eigenvalues --- 0.06803 0.06834 0.07053 0.07067 0.07125 Eigenvalues --- 0.07208 0.07300 0.07386 0.07440 0.07836 Eigenvalues --- 0.07885 0.08083 0.08194 0.08282 0.08358 Eigenvalues --- 0.08437 0.08706 0.08850 0.09178 0.09517 Eigenvalues --- 0.10073 0.10311 0.10327 0.10353 0.10361 Eigenvalues --- 0.10485 0.10786 0.10796 0.10811 0.10875 Eigenvalues --- 0.10950 0.11098 0.11464 0.12004 0.12347 Eigenvalues --- 0.12814 0.13065 0.13824 0.14233 0.14903 Eigenvalues --- 0.15390 0.15505 0.15892 0.15898 0.15929 Eigenvalues --- 0.15980 0.15989 0.15994 0.15998 0.16001 Eigenvalues --- 0.16003 0.16008 0.16013 0.16023 0.16028 Eigenvalues --- 0.16035 0.16062 0.16209 0.16241 0.16532 Eigenvalues --- 0.16702 0.17036 0.17222 0.17754 0.18080 Eigenvalues --- 0.18367 0.18772 0.19083 0.19305 0.19509 Eigenvalues --- 0.19868 0.20071 0.20122 0.20475 0.21330 Eigenvalues --- 0.21792 0.21928 0.23055 0.23910 0.24084 Eigenvalues --- 0.24276 0.24541 0.24602 0.24923 0.24997 Eigenvalues --- 0.25044 0.25209 0.25358 0.25577 0.25697 Eigenvalues --- 0.25887 0.25990 0.26191 0.26406 0.26620 Eigenvalues --- 0.26959 0.27054 0.27093 0.27258 0.27505 Eigenvalues --- 0.27647 0.28668 0.28958 0.29081 0.29991 Eigenvalues --- 0.30333 0.30781 0.30949 0.31063 0.31205 Eigenvalues --- 0.31324 0.31439 0.31480 0.31494 0.31555 Eigenvalues --- 0.31603 0.31633 0.31653 0.31743 0.31795 Eigenvalues --- 0.31861 0.31909 0.31955 0.32098 0.32109 Eigenvalues --- 0.32668 0.33963 0.34135 0.34228 0.34233 Eigenvalues --- 0.34240 0.34242 0.34246 0.34302 0.34380 Eigenvalues --- 0.34456 0.34460 0.34465 0.34778 0.37101 Eigenvalues --- 0.37652 0.38992 0.39225 0.39654 0.40134 Eigenvalues --- 0.40604 0.40986 0.41905 0.42098 0.42230 Eigenvalues --- 0.42879 0.43208 0.43380 0.43554 0.43707 Eigenvalues --- 0.43962 0.44103 0.44464 0.44552 0.44871 Eigenvalues --- 0.45374 0.45703 0.45987 0.46500 0.47614 Eigenvalues --- 0.49091 0.52008 0.52446 0.53162 0.54228 Eigenvalues --- 0.55453 0.56147 0.57227 0.57742 0.58033 Eigenvalues --- 0.58074 0.58117 0.58180 0.58206 0.61158 Eigenvalues --- 0.68837 0.76437 0.90956 0.96962 0.98175 Eigenvalues --- 0.98869 1.15621 2.82945 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-3.56075612D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.35D-05 SmlDif= 1.00D-05 RMS Error= 0.2027743274D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 2.05467 -0.47788 -1.31473 0.48204 0.25591 Iteration 1 RMS(Cart)= 0.00728503 RMS(Int)= 0.00006811 Iteration 2 RMS(Cart)= 0.00009285 RMS(Int)= 0.00001246 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001246 ITry= 1 IFail=0 DXMaxC= 7.51D-02 DCOld= 1.00D+10 DXMaxT= 1.44D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53750 -0.00015 0.00001 -0.00009 -0.00008 2.53742 R2 2.57254 0.00017 -0.00003 0.00026 0.00024 2.57277 R3 2.83760 0.00000 -0.00065 0.00031 -0.00034 2.83725 R4 2.89031 -0.00014 -0.00016 -0.00014 -0.00030 2.89001 R5 2.06253 -0.00002 0.00011 -0.00013 -0.00002 2.06251 R6 2.74218 0.00014 -0.00047 0.00022 -0.00025 2.74193 R7 2.62460 -0.00011 -0.00003 0.00013 0.00011 2.62471 R8 2.89193 0.00000 -0.00017 0.00004 -0.00013 2.89179 R9 2.07444 0.00003 0.00004 -0.00002 0.00002 2.07447 R10 2.67164 0.00003 0.00011 0.00001 0.00012 2.67176 R11 2.84971 0.00009 0.00022 0.00004 0.00026 2.84997 R12 2.07634 0.00001 0.00013 -0.00004 0.00009 2.07643 R13 2.70268 -0.00009 -0.00068 0.00008 -0.00060 2.70208 R14 2.04851 0.00011 -0.00004 0.00003 -0.00001 2.04850 R15 2.71439 -0.00018 -0.00015 0.00001 -0.00015 2.71425 R16 1.83590 0.00001 0.00005 0.00001 0.00006 1.83596 R17 1.83330 -0.00003 -0.00004 0.00000 -0.00004 1.83327 R18 2.52392 -0.00014 0.00030 -0.00019 0.00012 2.52404 R19 2.30738 -0.00004 0.00010 -0.00003 0.00008 2.30746 R20 2.73007 -0.00001 0.00051 -0.00018 0.00034 2.73041 R21 2.06445 0.00004 -0.00004 0.00003 -0.00001 2.06443 R22 2.06177 0.00001 -0.00008 -0.00001 -0.00009 2.06168 R23 2.06158 -0.00004 -0.00003 0.00001 -0.00002 2.06156 R24 2.96203 -0.00018 -0.00005 -0.00017 -0.00022 2.96181 R25 2.07029 0.00002 0.00011 -0.00009 0.00002 2.07030 R26 2.67845 0.00027 0.00014 -0.00002 0.00011 2.67856 R27 2.90136 -0.00012 -0.00013 -0.00007 -0.00020 2.90116 R28 2.91932 -0.00003 -0.00049 -0.00017 -0.00067 2.91865 R29 2.06821 -0.00003 -0.00020 -0.00004 -0.00025 2.06796 R30 2.69734 -0.00002 0.00127 -0.00070 0.00058 2.69791 R31 2.65000 0.00026 -0.00021 0.00016 -0.00006 2.64994 R32 2.92334 -0.00003 -0.00059 0.00028 -0.00031 2.92303 R33 2.07700 0.00002 -0.00002 0.00008 0.00006 2.07705 R34 2.67264 0.00008 0.00085 -0.00018 0.00067 2.67331 R35 2.90129 0.00003 -0.00027 0.00019 -0.00007 2.90122 R36 2.08122 0.00001 -0.00001 -0.00005 -0.00007 2.08116 R37 2.67046 0.00008 0.00035 0.00002 0.00037 2.67083 R38 2.06247 0.00002 -0.00001 0.00005 0.00004 2.06251 R39 5.61986 -0.00004 0.00975 0.00163 0.01136 5.63121 R40 2.72510 -0.00009 -0.00089 0.00001 -0.00086 2.72423 R41 5.64914 0.00013 0.01556 0.00269 0.01826 5.66740 R42 1.85347 0.00007 -0.00004 0.00007 0.00003 1.85350 R43 1.83578 0.00005 0.00004 0.00001 0.00005 1.83583 R44 2.51281 -0.00004 0.00002 0.00006 0.00008 2.51289 R45 2.30137 -0.00015 -0.00046 0.00015 -0.00030 2.30107 R46 2.73139 -0.00002 -0.00006 0.00000 -0.00006 2.73133 R47 5.14009 0.00002 0.00703 -0.00173 0.00530 5.14539 R48 2.90938 -0.00008 -0.00025 0.00006 -0.00019 2.90919 R49 2.07427 0.00003 -0.00008 -0.00003 -0.00011 2.07416 R50 2.69964 0.00004 0.00119 -0.00013 0.00106 2.70070 R51 2.88159 0.00001 0.00015 -0.00022 -0.00008 2.88151 R52 2.89600 0.00007 0.00005 0.00010 0.00015 2.89615 R53 2.07113 0.00000 0.00003 -0.00004 -0.00001 2.07113 R54 2.73013 -0.00014 -0.00066 0.00000 -0.00065 2.72948 R55 2.63809 0.00007 0.00071 -0.00006 0.00065 2.63874 R56 2.93078 0.00001 0.00000 -0.00002 -0.00002 2.93076 R57 2.07857 0.00001 -0.00001 -0.00001 -0.00001 2.07856 R58 2.68118 -0.00011 0.00013 -0.00016 -0.00003 2.68115 R59 2.92030 -0.00013 0.00036 -0.00040 -0.00004 2.92025 R60 2.07503 -0.00004 -0.00007 -0.00002 -0.00009 2.07494 R61 2.69645 0.00022 -0.00014 0.00018 0.00004 2.69649 R62 2.05786 0.00002 0.00006 0.00005 0.00011 2.05796 R63 2.72283 -0.00010 0.00027 -0.00022 0.00004 2.72287 R64 1.83931 0.00001 0.00003 0.00001 0.00004 1.83934 R65 1.83477 -0.00001 0.00000 0.00000 0.00000 1.83477 R66 2.55342 0.00024 0.00049 -0.00002 0.00046 2.55388 R67 2.27987 -0.00010 -0.00014 -0.00001 -0.00015 2.27972 R68 2.73850 -0.00013 -0.00033 -0.00010 -0.00043 2.73806 R69 5.46155 -0.00009 -0.00915 0.00057 -0.00855 5.45300 R70 2.06090 0.00002 0.00012 0.00008 0.00021 2.06111 R71 2.06381 0.00003 0.00019 -0.00019 0.00005 2.06385 R72 2.05970 -0.00001 0.00000 -0.00004 -0.00003 2.05966 R73 7.29895 0.00009 0.02658 0.01982 0.04636 7.34531 R74 2.89042 0.00002 0.00038 0.00000 0.00038 2.89081 R75 2.08145 -0.00002 0.00004 -0.00004 0.00000 2.08146 R76 2.68861 -0.00001 -0.00052 0.00012 -0.00040 2.68821 R77 2.89130 -0.00003 0.00003 0.00000 0.00003 2.89133 R78 2.91027 0.00001 -0.00016 0.00005 -0.00010 2.91017 R79 2.06835 0.00000 -0.00003 0.00000 -0.00003 2.06832 R80 2.67555 0.00000 -0.00002 -0.00001 -0.00003 2.67552 R81 2.67248 0.00000 0.00027 -0.00004 0.00023 2.67271 R82 2.91200 0.00000 0.00001 0.00001 0.00002 2.91202 R83 2.07031 -0.00003 0.00000 -0.00003 -0.00003 2.07028 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-0.00032 -0.00134 -1.08577 D286 1.00719 -0.00002 0.00617 -0.00135 0.00482 1.01201 D287 -1.15750 -0.00003 0.00580 -0.00140 0.00441 -1.15309 D288 3.07832 -0.00002 0.00598 -0.00139 0.00459 3.08291 D289 3.09800 0.00001 0.00015 -0.00006 0.00009 3.09809 D290 0.00813 -0.00002 -0.00078 0.00005 -0.00073 0.00740 D291 1.07315 -0.00001 0.00076 0.00009 0.00085 1.07400 D292 -3.12567 0.00000 0.00070 0.00011 0.00082 -3.12485 D293 -1.03637 0.00000 0.00074 0.00013 0.00087 -1.03550 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.075085 0.001800 NO RMS Displacement 0.007295 0.001200 NO Predicted change in Energy=-1.131897D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 14:45:51 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 -3.578978 -0.525040 1.775860 2 6 0 -4.419688 -0.910046 -0.444730 3 6 0 -5.773638 -1.189029 0.209358 4 6 0 -5.559202 -1.998849 1.489959 5 6 0 -4.466995 -1.372469 2.320146 6 1 0 -6.361464 -1.793932 -0.493230 7 1 0 -6.501520 -1.988081 2.055013 8 1 0 -4.396972 -1.620357 3.373119 9 1 0 -3.939497 -1.854433 -0.706986 10 8 0 -3.546861 -0.183458 0.458345 11 8 0 -4.635478 -0.081930 -1.538715 12 8 0 -6.427877 0.013969 0.561070 13 1 0 -6.487948 0.542662 -0.251814 14 8 0 -5.230932 -3.323202 1.062306 15 1 0 -5.111052 -3.881376 1.846658 16 6 0 -2.427902 0.106607 2.504063 17 8 0 -2.544955 0.472475 3.783296 18 8 0 -1.353918 0.267423 1.945785 19 6 0 -3.797795 0.748860 4.447865 20 1 0 -4.068227 -0.095838 5.085675 21 1 0 -3.608886 1.624842 5.070148 22 1 0 -4.596125 0.952596 3.732821 23 6 0 -2.725224 1.030909 -2.757094 24 6 0 -1.235684 -0.583865 -1.774569 25 6 0 -1.910405 -1.831208 -2.386382 26 6 0 -3.186651 -1.409115 -3.151643 27 6 0 -3.829465 -0.080973 -2.727561 28 1 0 -2.760756 1.483604 -3.754116 29 1 0 -2.179731 -2.495110 -1.552845 30 1 0 -2.830798 -1.221508 -4.176844 31 1 0 -4.562878 0.176168 -3.493858 32 1 0 -1.699323 -0.391417 -0.802185 33 8 0 -1.397315 0.554063 -2.621474 34 8 0 0.131182 -0.698742 -1.483196 35 8 0 -1.132212 -2.539440 -3.331938 36 1 0 -0.399529 -2.978864 -2.850163 37 8 0 -4.185782 -2.408680 -3.139815 38 1 0 -3.806003 -3.197415 -3.561051 39 6 0 -2.985847 2.165835 -1.756622 40 8 0 -4.135099 2.778135 -2.026036 41 8 0 -2.215454 2.497732 -0.873972 42 6 0 2.016980 0.434577 -2.477444 43 6 0 2.820064 -0.562910 -0.393188 44 6 0 3.132417 -1.742994 -1.319813 45 6 0 1.990273 -2.026969 -2.329826 46 6 0 1.089648 -0.791748 -2.556000 47 1 0 2.891876 0.240945 -3.111307 48 1 0 3.271588 -2.620248 -0.671047 49 1 0 2.481503 -2.253228 -3.285402 50 1 0 0.588156 -0.842332 -3.521364 51 1 0 2.003491 -0.833720 0.285833 52 8 0 2.430441 0.621528 -1.122244 53 8 0 3.974937 -0.252833 0.327881 54 8 0 4.298279 -1.474269 -2.082407 55 1 0 4.971747 -1.144152 -1.462043 56 8 0 1.164806 -3.115048 -1.916565 57 1 0 1.687363 -3.931802 -1.966917 58 6 0 1.382710 1.701469 -3.041176 59 8 0 1.258204 2.699072 -2.138006 60 8 0 1.071627 1.787860 -4.203549 61 6 0 0.756410 3.948771 -2.672637 62 1 0 1.304760 4.217737 -3.576283 63 1 0 -0.306877 3.850904 -2.902033 64 1 0 0.916750 4.686097 -1.886136 65 6 0 5.003120 -0.467354 2.485486 66 6 0 6.280075 1.521127 2.250158 67 6 0 5.159184 2.250767 1.486731 68 6 0 3.789140 1.648813 1.854481 69 6 0 3.819450 0.116348 1.711956 70 1 0 4.839947 -0.269114 3.556601 71 1 0 5.330568 2.093382 0.416183 72 1 0 3.561701 1.893712 2.897295 73 1 0 2.889624 -0.318736 2.095371 74 1 0 7.259616 1.816850 1.861576 75 8 0 6.231671 0.117572 2.070584 76 8 0 6.132259 1.897269 3.605526 77 1 0 6.933082 1.638322 4.089415 78 8 0 5.228423 3.641524 1.704924 79 1 0 5.337248 3.764980 2.663906 80 8 0 2.730306 2.211047 1.084472 81 1 0 2.940356 2.051405 0.143762 82 6 0 5.069720 -1.986874 2.319333 83 8 0 6.294158 -2.464685 2.537091 84 8 0 4.091734 -2.664369 2.071461 85 6 0 6.432100 -3.899312 2.455378 86 1 0 6.174935 -4.247061 1.452016 87 1 0 7.479677 -4.100092 2.675701 88 1 0 5.780270 -4.385244 3.185039 89 6 0 -4.508192 3.872817 -1.159129 90 1 0 -3.736917 4.645949 -1.172744 91 1 0 -5.443742 4.254934 -1.564799 92 1 0 -4.647867 3.507636 -0.139077 93 19 0 0.103346 1.703595 0.311896 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0768408 0.0336512 0.0323802 Leave Link 202 at Thu Oct 23 14:45:51 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9233.5552927417 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 14:45:51 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 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= 818 820 821 828 829 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 14:45:54 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 14:45:55 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_input0817-190058/Gau-87268.chk" B after Tr= 0.000159 0.000330 0.000959 Rot= 1.000000 0.000037 0.000006 -0.000007 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= -3495.87240076770 Leave Link 401 at Thu Oct 23 14:46:14 2014, MaxMem= 1048576000 cpu: 154.0 (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= 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= -3496.10053957795 DIIS: error= 4.62D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10053957795 IErMin= 1 ErrMin= 4.62D-04 ErrMax= 4.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-04 BMatP= 1.86D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.62D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.899 Goal= None Shift= 0.000 RMSDP=2.55D-05 MaxDP=3.64D-03 OVMax= 3.98D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.55D-05 CP: 1.00D+00 E= -3496.10091087433 Delta-E= -0.000371296384 Rises=F Damp=F DIIS: error= 4.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10091087433 IErMin= 2 ErrMin= 4.59D-05 ErrMax= 4.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-06 BMatP= 1.86D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.750D-01 0.108D+01 Coeff: -0.750D-01 0.108D+01 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.63D-06 MaxDP=4.93D-04 DE=-3.71D-04 OVMax= 5.79D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.10D-06 CP: 1.00D+00 1.08D+00 E= -3496.10091298274 Delta-E= -0.000002108412 Rises=F Damp=F DIIS: error= 3.23D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.10091298274 IErMin= 3 ErrMin= 3.23D-05 ErrMax= 3.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-06 BMatP= 2.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.523D-01 0.634D+00 0.419D+00 Coeff: -0.523D-01 0.634D+00 0.419D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.28D-06 MaxDP=2.42D-04 DE=-2.11D-06 OVMax= 3.53D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.29D-06 CP: 1.00D+00 1.10D+00 5.45D-01 E= -3496.10091564713 Delta-E= -0.000002664385 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10091564713 IErMin= 4 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-07 BMatP= 2.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-01 0.206D+00 0.232D+00 0.580D+00 Coeff: -0.184D-01 0.206D+00 0.232D+00 0.580D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=6.46D-07 MaxDP=8.86D-05 DE=-2.66D-06 OVMax= 1.19D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.45D-07 CP: 1.00D+00 1.10D+00 5.64D-01 7.44D-01 E= -3496.10091580405 Delta-E= -0.000000156928 Rises=F Damp=F DIIS: error= 5.64D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10091580405 IErMin= 5 ErrMin= 5.64D-06 ErrMax= 5.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-08 BMatP= 2.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.578D-02 0.594D-01 0.100D+00 0.373D+00 0.473D+00 Coeff: -0.578D-02 0.594D-01 0.100D+00 0.373D+00 0.473D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.76D-07 MaxDP=3.40D-05 DE=-1.57D-07 OVMax= 4.17D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.56D-07 CP: 1.00D+00 1.10D+00 5.83D-01 8.03D-01 6.35D-01 E= -3496.10091584558 Delta-E= -0.000000041526 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10091584558 IErMin= 6 ErrMin= 1.13D-06 ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-09 BMatP= 5.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.422D-03 0.126D-02 0.212D-01 0.120D+00 0.251D+00 0.607D+00 Coeff: -0.422D-03 0.126D-02 0.212D-01 0.120D+00 0.251D+00 0.607D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=7.59D-08 MaxDP=9.94D-06 DE=-4.15D-08 OVMax= 8.95D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.08D-08 CP: 1.00D+00 1.10D+00 5.87D-01 8.15D-01 6.69D-01 CP: 6.91D-01 E= -3496.10091584841 Delta-E= -0.000000002832 Rises=F Damp=F DIIS: error= 3.90D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10091584841 IErMin= 7 ErrMin= 3.90D-07 ErrMax= 3.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-10 BMatP= 3.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.364D-03-0.573D-02 0.148D-02 0.278D-01 0.920D-01 0.340D+00 Coeff-Com: 0.545D+00 Coeff: 0.364D-03-0.573D-02 0.148D-02 0.278D-01 0.920D-01 0.340D+00 Coeff: 0.545D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.98D-08 MaxDP=3.17D-06 DE=-2.83D-09 OVMax= 8.26D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.11D-08 CP: 1.00D+00 1.10D+00 5.87D-01 8.18D-01 6.77D-01 CP: 7.40D-01 6.36D-01 E= -3496.10091584836 Delta-E= 0.000000000053 Rises=F Damp=F DIIS: error= 2.75D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -3496.10091584841 IErMin= 8 ErrMin= 2.75D-07 ErrMax= 2.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.94D-11 BMatP= 4.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-03-0.380D-02-0.121D-02 0.515D-02 0.315D-01 0.148D+00 Coeff-Com: 0.347D+00 0.474D+00 Coeff: 0.275D-03-0.380D-02-0.121D-02 0.515D-02 0.315D-01 0.148D+00 Coeff: 0.347D+00 0.474D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=1.25D-06 DE= 5.28D-11 OVMax= 3.56D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.36D-09 CP: 1.00D+00 1.10D+00 5.87D-01 8.18D-01 6.82D-01 CP: 7.51D-01 7.16D-01 6.45D-01 E= -3496.10091584835 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 7.79D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -3496.10091584841 IErMin= 9 ErrMin= 7.79D-08 ErrMax= 7.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-12 BMatP= 8.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.896D-04-0.112D-02-0.910D-03-0.204D-02 0.143D-02 0.238D-01 Coeff-Com: 0.103D+00 0.275D+00 0.601D+00 Coeff: 0.896D-04-0.112D-02-0.910D-03-0.204D-02 0.143D-02 0.238D-01 Coeff: 0.103D+00 0.275D+00 0.601D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.08D-09 MaxDP=5.35D-07 DE= 7.28D-12 OVMax= 8.43D-07 SCF Done: E(RB3LYP) = -3496.10091585 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0075 KE= 3.470075947851D+03 PE=-2.663958564792D+04 EE= 1.043985349148D+04 Leave Link 502 at Thu Oct 23 14:50:26 2014, MaxMem= 1048576000 cpu: 2007.2 (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 14:50:26 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 14:50:26 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 14:51:55 2014, MaxMem= 1048576000 cpu: 706.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.74714730D-01-1.01846250D-02 1.72798754D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000232436 -0.000128549 0.000083365 2 6 -0.000076498 -0.000088483 -0.000228037 3 6 0.000083919 0.000053784 -0.000018351 4 6 -0.000013117 0.000029329 -0.000013809 5 6 0.000139821 0.000005889 -0.000095098 6 1 -0.000003419 -0.000000308 -0.000048098 7 1 -0.000017478 -0.000014161 -0.000051198 8 1 -0.000017735 0.000045423 0.000093293 9 1 -0.000028258 -0.000021316 0.000077390 10 8 0.000065923 0.000316885 -0.000043986 11 8 -0.000063870 -0.000082629 -0.000027626 12 8 0.000019984 0.000001806 0.000002980 13 1 -0.000042602 -0.000011919 0.000004829 14 8 0.000005436 -0.000046673 0.000033303 15 1 0.000016548 0.000016599 -0.000019712 16 6 0.000320866 -0.000152723 0.000347050 17 8 -0.000173494 0.000059271 -0.000157823 18 8 -0.000142912 -0.000061387 0.000002174 19 6 0.000115880 0.000029623 -0.000088266 20 1 0.000026029 -0.000074757 -0.000018398 21 1 -0.000040096 0.000021394 -0.000002459 22 1 -0.000014720 -0.000003972 0.000042178 23 6 -0.000494285 0.000046694 -0.000073535 24 6 -0.000231516 0.000076816 -0.000288138 25 6 0.000199419 -0.000067092 -0.000158588 26 6 0.000057062 -0.000036917 -0.000001889 27 6 0.000094591 0.000188708 0.000243615 28 1 0.000077011 0.000034088 0.000005185 29 1 -0.000024667 -0.000035433 -0.000027740 30 1 -0.000019544 0.000044169 -0.000019475 31 1 -0.000003791 -0.000021936 -0.000018751 32 1 0.000091576 0.000087680 0.000037084 33 8 0.000133738 -0.000210574 0.000233609 34 8 0.000407830 -0.000017375 0.000171596 35 8 -0.000249178 0.000006678 0.000112469 36 1 0.000100856 0.000049556 -0.000013232 37 8 -0.000097467 0.000083415 -0.000095533 38 1 0.000068357 -0.000058718 0.000085807 39 6 0.000029867 -0.000091676 0.000059205 40 8 0.000066521 0.000033344 -0.000057850 41 8 -0.000033117 -0.000041835 0.000068561 42 6 -0.000017551 -0.000032802 0.000194886 43 6 -0.000113224 0.000185579 0.000044306 44 6 0.000135836 -0.000024923 -0.000147809 45 6 0.000100738 0.000247018 -0.000051508 46 6 -0.000025801 -0.000139499 -0.000091297 47 1 0.000003594 0.000009153 -0.000031237 48 1 -0.000017495 -0.000014691 0.000014402 49 1 0.000007584 -0.000018076 0.000028212 50 1 0.000003939 0.000052852 -0.000009210 51 1 -0.000010526 -0.000038671 -0.000008702 52 8 0.000066894 -0.000041730 -0.000170095 53 8 -0.000042193 -0.000129103 0.000163955 54 8 -0.000095662 -0.000000893 0.000099843 55 1 0.000020518 -0.000003823 -0.000023045 56 8 -0.000088071 -0.000191310 0.000097138 57 1 0.000010887 0.000012160 -0.000032691 58 6 0.000016546 -0.000128258 -0.000120032 59 8 0.000029025 0.000052439 -0.000020247 60 8 -0.000017458 0.000047233 0.000029685 61 6 -0.000072174 -0.000086885 0.000190023 62 1 0.000039618 0.000024541 0.000019496 63 1 0.000058123 0.000083030 -0.000156783 64 1 -0.000028292 0.000004220 0.000004384 65 6 -0.000037169 -0.000032392 0.000067679 66 6 0.000010032 -0.000050769 0.000075154 67 6 -0.000049876 0.000003817 -0.000036440 68 6 0.000050558 0.000017204 0.000088363 69 6 0.000046468 0.000014148 -0.000211100 70 1 -0.000008022 -0.000020487 -0.000011190 71 1 0.000006778 0.000000526 0.000013817 72 1 0.000020193 0.000029627 -0.000000428 73 1 -0.000016022 -0.000010821 0.000031573 74 1 0.000004000 0.000002581 0.000004162 75 8 0.000042486 0.000064365 -0.000040852 76 8 -0.000010034 -0.000053617 -0.000017155 77 1 -0.000010059 0.000051380 -0.000019678 78 8 0.000037828 0.000007556 0.000004013 79 1 -0.000018044 0.000003178 0.000004615 80 8 -0.000084855 -0.000101412 -0.000084949 81 1 -0.000014026 0.000071801 0.000067961 82 6 -0.000089127 -0.000026145 -0.000030094 83 8 0.000087641 -0.000104195 0.000002190 84 8 0.000011476 0.000073841 0.000004955 85 6 -0.000016589 0.000115512 0.000001850 86 1 -0.000009078 -0.000011822 -0.000003008 87 1 0.000003983 -0.000005752 0.000000695 88 1 -0.000001158 -0.000016687 0.000000398 89 6 -0.000001244 -0.000010516 -0.000004135 90 1 -0.000004571 0.000006728 -0.000004558 91 1 -0.000001962 -0.000002566 0.000006398 92 1 0.000002503 -0.000017429 -0.000004060 93 19 -0.000018000 0.000172066 -0.000065954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494285 RMS 0.000094708 Leave Link 716 at Thu Oct 23 14:51:55 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308047 RMS 0.000056096 Search for a local minimum. Step number 43 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .56096D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 DE= -1.69D-05 DEPred=-1.13D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 2.4175D+00 3.4473D-01 Trust test= 1.49D+00 RLast= 1.15D-01 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 0 ITU= 1 1 0 -1 1 0 1 1 1 1 1 1 1 0 0 -1 -1 0 -1 1 ITU= 0 1 0 Eigenvalues --- 0.00053 0.00160 0.00229 0.00246 0.00295 Eigenvalues --- 0.00388 0.00506 0.00559 0.00587 0.00778 Eigenvalues --- 0.00807 0.00890 0.01009 0.01056 0.01160 Eigenvalues --- 0.01227 0.01343 0.01372 0.01419 0.01471 Eigenvalues --- 0.01494 0.01502 0.01508 0.01512 0.01532 Eigenvalues --- 0.01556 0.01570 0.01647 0.01686 0.01713 Eigenvalues --- 0.01763 0.01832 0.01879 0.01989 0.02091 Eigenvalues --- 0.02185 0.02237 0.02241 0.02307 0.02370 Eigenvalues --- 0.02435 0.02463 0.02743 0.02776 0.02855 Eigenvalues --- 0.03098 0.03252 0.03339 0.03494 0.03717 Eigenvalues --- 0.03869 0.04001 0.04088 0.04269 0.04335 Eigenvalues --- 0.04377 0.04514 0.04533 0.04594 0.04656 Eigenvalues --- 0.04733 0.04803 0.04894 0.04985 0.04997 Eigenvalues --- 0.05030 0.05144 0.05206 0.05257 0.05299 Eigenvalues --- 0.05338 0.05445 0.05480 0.05634 0.05906 Eigenvalues --- 0.05965 0.05987 0.06043 0.06153 0.06266 Eigenvalues --- 0.06350 0.06523 0.06563 0.06609 0.06757 Eigenvalues --- 0.06780 0.06833 0.07051 0.07066 0.07122 Eigenvalues --- 0.07212 0.07300 0.07368 0.07425 0.07799 Eigenvalues --- 0.07888 0.07956 0.08182 0.08290 0.08298 Eigenvalues --- 0.08460 0.08621 0.08857 0.09186 0.09520 Eigenvalues --- 0.10033 0.10292 0.10326 0.10356 0.10369 Eigenvalues --- 0.10497 0.10785 0.10791 0.10809 0.10879 Eigenvalues --- 0.10967 0.11091 0.11490 0.12016 0.12276 Eigenvalues --- 0.12822 0.13038 0.13826 0.14149 0.14887 Eigenvalues --- 0.15350 0.15483 0.15880 0.15897 0.15937 Eigenvalues --- 0.15982 0.15988 0.15996 0.15999 0.15999 Eigenvalues --- 0.16002 0.16008 0.16023 0.16026 0.16030 Eigenvalues --- 0.16042 0.16063 0.16204 0.16214 0.16483 Eigenvalues --- 0.16715 0.17044 0.17233 0.17872 0.17898 Eigenvalues --- 0.18435 0.18766 0.18972 0.19259 0.19466 Eigenvalues --- 0.19864 0.20069 0.20129 0.20555 0.21337 Eigenvalues --- 0.21776 0.22000 0.23067 0.23864 0.23937 Eigenvalues --- 0.24360 0.24462 0.24609 0.24875 0.24997 Eigenvalues --- 0.25032 0.25220 0.25241 0.25434 0.25693 Eigenvalues --- 0.25888 0.25961 0.26223 0.26343 0.26628 Eigenvalues --- 0.26825 0.27046 0.27080 0.27255 0.27519 Eigenvalues --- 0.27671 0.28752 0.28946 0.29008 0.29840 Eigenvalues --- 0.30270 0.30733 0.30951 0.31007 0.31202 Eigenvalues --- 0.31302 0.31416 0.31471 0.31483 0.31555 Eigenvalues --- 0.31603 0.31635 0.31650 0.31727 0.31798 Eigenvalues --- 0.31861 0.31906 0.31941 0.32093 0.32109 Eigenvalues --- 0.32800 0.33967 0.34133 0.34228 0.34233 Eigenvalues --- 0.34238 0.34241 0.34242 0.34246 0.34380 Eigenvalues --- 0.34451 0.34457 0.34460 0.34837 0.37033 Eigenvalues --- 0.37606 0.39110 0.39259 0.39498 0.40011 Eigenvalues --- 0.40685 0.40960 0.41954 0.41971 0.42400 Eigenvalues --- 0.42938 0.43206 0.43381 0.43543 0.43613 Eigenvalues --- 0.43864 0.44070 0.44178 0.44732 0.44875 Eigenvalues --- 0.45553 0.45702 0.45899 0.46607 0.47616 Eigenvalues --- 0.48496 0.52246 0.52451 0.53129 0.54184 Eigenvalues --- 0.55457 0.56166 0.57229 0.57741 0.58033 Eigenvalues --- 0.58074 0.58118 0.58183 0.58207 0.59954 Eigenvalues --- 0.68943 0.76350 0.90989 0.96960 0.98165 Eigenvalues --- 0.98803 1.15886 2.93130 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-2.86100784D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.49D-05 SmlDif= 1.00D-05 RMS Error= 0.1485202362D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.44929 -0.06268 -0.65253 -0.14998 0.41589 Iteration 1 RMS(Cart)= 0.00401054 RMS(Int)= 0.00002477 Iteration 2 RMS(Cart)= 0.00002480 RMS(Int)= 0.00001499 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001499 ITry= 1 IFail=0 DXMaxC= 3.59D-02 DCOld= 1.00D+10 DXMaxT= 1.44D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53742 -0.00015 -0.00015 -0.00003 -0.00018 2.53724 R2 2.57277 0.00027 0.00035 0.00002 0.00036 2.57314 R3 2.83725 0.00008 -0.00012 0.00024 0.00011 2.83737 R4 2.89001 -0.00006 -0.00040 0.00006 -0.00034 2.88967 R5 2.06251 -0.00001 0.00003 0.00003 0.00006 2.06257 R6 2.74193 0.00023 0.00016 0.00013 0.00028 2.74221 R7 2.62471 -0.00005 -0.00022 -0.00014 -0.00036 2.62435 R8 2.89179 -0.00002 -0.00012 0.00006 -0.00005 2.89174 R9 2.07447 0.00003 0.00008 0.00001 0.00008 2.07455 R10 2.67176 0.00001 0.00008 0.00000 0.00009 2.67185 R11 2.84997 -0.00004 0.00026 -0.00001 0.00025 2.85022 R12 2.07643 -0.00001 0.00007 -0.00006 0.00002 2.07645 R13 2.70208 0.00002 -0.00049 0.00016 -0.00033 2.70176 R14 2.04850 0.00008 0.00015 0.00001 0.00016 2.04866 R15 2.71425 -0.00003 -0.00036 -0.00011 -0.00046 2.71379 R16 1.83596 -0.00001 0.00001 -0.00001 0.00000 1.83596 R17 1.83327 -0.00002 -0.00006 0.00001 -0.00005 1.83322 R18 2.52404 -0.00019 -0.00012 -0.00009 -0.00021 2.52383 R19 2.30746 -0.00013 0.00000 -0.00005 -0.00005 2.30741 R20 2.73041 -0.00011 0.00021 -0.00017 0.00004 2.73045 R21 2.06443 0.00004 0.00005 0.00001 0.00006 2.06449 R22 2.06168 0.00001 -0.00004 0.00002 -0.00002 2.06166 R23 2.06156 -0.00002 -0.00008 0.00003 -0.00005 2.06150 R24 2.96181 -0.00013 -0.00063 -0.00032 -0.00095 2.96086 R25 2.07030 0.00001 0.00005 -0.00003 0.00002 2.07033 R26 2.67856 0.00024 0.00074 0.00012 0.00086 2.67943 R27 2.90116 -0.00010 -0.00034 -0.00006 -0.00039 2.90077 R28 2.91865 0.00004 -0.00036 0.00012 -0.00025 2.91840 R29 2.06796 0.00001 -0.00014 0.00018 0.00002 2.06798 R30 2.69791 -0.00021 0.00055 -0.00044 0.00011 2.69802 R31 2.64994 0.00031 0.00042 0.00021 0.00064 2.65059 R32 2.92303 0.00005 -0.00033 0.00017 -0.00016 2.92287 R33 2.07705 0.00001 0.00007 -0.00001 0.00006 2.07712 R34 2.67331 -0.00018 0.00032 -0.00034 -0.00002 2.67329 R35 2.90122 0.00007 -0.00012 0.00016 0.00004 2.90126 R36 2.08116 0.00002 0.00003 0.00002 0.00004 2.08120 R37 2.67083 0.00001 0.00027 -0.00012 0.00015 2.67098 R38 2.06251 0.00001 0.00004 0.00000 0.00005 2.06256 R39 5.63121 -0.00002 0.00432 0.00342 0.00773 5.63894 R40 2.72423 0.00003 -0.00045 0.00001 -0.00045 2.72378 R41 5.66740 0.00006 0.01048 0.00471 0.01519 5.68258 R42 1.85350 0.00005 0.00009 0.00003 0.00012 1.85362 R43 1.83583 0.00004 0.00009 0.00003 0.00011 1.83595 R44 2.51289 -0.00004 0.00001 0.00001 0.00003 2.51292 R45 2.30107 -0.00002 -0.00031 0.00004 -0.00026 2.30081 R46 2.73133 -0.00002 -0.00005 -0.00005 -0.00010 2.73123 R47 5.14539 -0.00003 0.00168 -0.00013 0.00155 5.14694 R48 2.90919 -0.00005 -0.00021 0.00005 -0.00014 2.90905 R49 2.07416 0.00002 0.00003 -0.00002 0.00001 2.07416 R50 2.70070 -0.00016 0.00060 -0.00022 0.00039 2.70109 R51 2.88151 0.00001 0.00013 -0.00004 0.00009 2.88160 R52 2.89615 0.00005 0.00020 0.00015 0.00035 2.89650 R53 2.07113 0.00001 0.00002 -0.00001 0.00001 2.07114 R54 2.72948 -0.00005 -0.00062 0.00018 -0.00044 2.72903 R55 2.63874 -0.00006 0.00035 0.00000 0.00035 2.63909 R56 2.93076 -0.00003 -0.00009 -0.00004 -0.00014 2.93062 R57 2.07856 0.00002 0.00004 -0.00001 0.00003 2.07860 R58 2.68115 -0.00011 -0.00023 -0.00003 -0.00026 2.68089 R59 2.92025 0.00000 -0.00002 -0.00003 -0.00005 2.92020 R60 2.07494 -0.00002 -0.00010 0.00000 -0.00010 2.07484 R61 2.69649 0.00021 0.00040 0.00006 0.00046 2.69694 R62 2.05796 0.00000 0.00010 -0.00003 0.00006 2.05803 R63 2.72287 -0.00012 -0.00015 -0.00016 -0.00031 2.72256 R64 1.83934 0.00000 0.00001 0.00000 0.00000 1.83935 R65 1.83477 0.00000 0.00001 -0.00001 0.00000 1.83478 R66 2.55388 0.00011 0.00066 -0.00013 0.00054 2.55442 R67 2.27972 -0.00002 -0.00016 0.00006 -0.00011 2.27962 R68 2.73806 -0.00004 -0.00030 0.00001 -0.00028 2.73778 R69 5.45300 -0.00004 -0.00462 0.00016 -0.00449 5.44851 R70 2.06111 0.00001 0.00008 0.00007 0.00015 2.06125 R71 2.06385 -0.00002 0.00012 -0.00016 -0.00011 2.06375 R72 2.05966 0.00000 0.00000 0.00000 0.00000 2.05966 R73 7.34531 0.00006 0.00947 0.01596 0.02547 7.37078 R74 2.89081 -0.00003 0.00042 -0.00011 0.00031 2.89111 R75 2.08146 -0.00001 -0.00002 -0.00002 -0.00004 2.08141 R76 2.68821 0.00006 -0.00024 0.00014 -0.00011 2.68810 R77 2.89133 -0.00003 0.00002 -0.00008 -0.00006 2.89128 R78 2.91017 0.00003 0.00000 0.00002 0.00002 2.91019 R79 2.06832 0.00001 -0.00002 0.00001 -0.00001 2.06831 R80 2.67552 0.00000 -0.00008 0.00002 -0.00007 2.67545 R81 2.67271 -0.00004 0.00016 -0.00008 0.00008 2.67279 R82 2.91202 -0.00001 -0.00007 -0.00007 -0.00014 2.91188 R83 2.07028 -0.00001 -0.00004 0.00000 -0.00004 2.07024 R84 2.66351 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1.01243 D287 -1.15309 -0.00003 0.00097 -0.00059 0.00038 -1.15271 D288 3.08291 -0.00002 0.00114 -0.00076 0.00038 3.08329 D289 3.09809 0.00000 0.00000 -0.00018 -0.00018 3.09791 D290 0.00740 -0.00001 -0.00076 0.00006 -0.00070 0.00670 D291 1.07400 -0.00001 -0.00017 0.00021 0.00004 1.07404 D292 -3.12485 0.00000 -0.00014 0.00020 0.00006 -3.12479 D293 -1.03550 -0.00001 -0.00014 0.00020 0.00007 -1.03544 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.035911 0.001800 NO RMS Displacement 0.004013 0.001200 NO Predicted change in Energy=-5.591398D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 14:51:55 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 -3.580481 -0.522539 1.776834 2 6 0 -4.419101 -0.909205 -0.444038 3 6 0 -5.773268 -1.189509 0.208615 4 6 0 -5.559422 -1.998094 1.490061 5 6 0 -4.468140 -1.370435 2.320742 6 1 0 -6.359431 -1.795667 -0.494350 7 1 0 -6.502427 -1.987084 2.053981 8 1 0 -4.398463 -1.618153 3.373865 9 1 0 -3.936999 -1.853199 -0.704320 10 8 0 -3.548266 -0.180261 0.459302 11 8 0 -4.634716 -0.083007 -1.539267 12 8 0 -6.429722 0.012768 0.558849 13 1 0 -6.490460 0.540624 -0.254530 14 8 0 -5.229890 -3.322584 1.064385 15 1 0 -5.111523 -3.880122 1.849388 16 6 0 -2.429290 0.109121 2.504965 17 8 0 -2.547726 0.479634 3.782618 18 8 0 -1.354791 0.267865 1.947142 19 6 0 -3.801547 0.753607 4.446378 20 1 0 -4.070375 -0.091756 5.084038 21 1 0 -3.614858 1.630141 5.068532 22 1 0 -4.599916 0.955481 3.730893 23 6 0 -2.723659 1.028986 -2.756257 24 6 0 -1.234694 -0.587149 -1.772645 25 6 0 -1.910199 -1.833832 -2.384606 26 6 0 -3.185502 -1.410789 -3.150745 27 6 0 -3.827882 -0.082221 -2.727261 28 1 0 -2.757729 1.481073 -3.753619 29 1 0 -2.180705 -2.497536 -1.551251 30 1 0 -2.829056 -1.223637 -4.175848 31 1 0 -4.560656 0.174906 -3.494209 32 1 0 -1.696917 -0.393986 -0.799714 33 8 0 -1.395709 0.551368 -2.618975 34 8 0 0.132553 -0.703265 -1.481913 35 8 0 -1.132140 -2.543073 -3.329497 36 1 0 -0.397492 -2.979655 -2.848002 37 8 0 -4.185690 -2.409417 -3.139329 38 1 0 -3.803790 -3.200893 -3.553590 39 6 0 -2.983913 2.164397 -1.756557 40 8 0 -4.132604 2.777372 -2.026898 41 8 0 -2.213506 2.496107 -0.874039 42 6 0 2.015259 0.435135 -2.476198 43 6 0 2.819976 -0.562901 -0.392844 44 6 0 3.134391 -1.742060 -1.320253 45 6 0 1.993341 -2.026528 -2.331252 46 6 0 1.090228 -0.792791 -2.555399 47 1 0 2.890218 0.243670 -3.110639 48 1 0 3.273763 -2.619697 -0.672019 49 1 0 2.485253 -2.250532 -3.286947 50 1 0 0.588419 -0.842921 -3.520660 51 1 0 2.003665 -0.835421 0.285818 52 8 0 2.429604 0.621572 -1.120979 53 8 0 3.974758 -0.252794 0.328718 54 8 0 4.300523 -1.471660 -2.081584 55 1 0 4.973385 -1.141452 -1.460607 56 8 0 1.169765 -3.117092 -1.919939 57 1 0 1.693543 -3.932874 -1.973282 58 6 0 1.379188 1.701701 -3.038759 59 8 0 1.252214 2.698496 -2.134614 60 8 0 1.069382 1.789498 -4.201309 61 6 0 0.752321 3.948469 -2.669978 62 1 0 1.313090 4.224765 -3.563833 63 1 0 -0.306832 3.847872 -2.916419 64 1 0 0.897746 4.682546 -1.877563 65 6 0 5.002941 -0.467574 2.486128 66 6 0 6.280591 1.520625 2.251301 67 6 0 5.160515 2.250472 1.486854 68 6 0 3.790252 1.649392 1.854901 69 6 0 3.819564 0.117003 1.712491 70 1 0 4.839301 -0.270300 3.557326 71 1 0 5.332139 2.092275 0.416485 72 1 0 3.563229 1.894625 2.897718 73 1 0 2.889546 -0.317460 2.096238 74 1 0 7.260529 1.815950 1.863441 75 8 0 6.231847 0.117072 2.072081 76 8 0 6.131697 1.897341 3.606433 77 1 0 6.932747 1.640032 4.090765 78 8 0 5.230627 3.641319 1.704113 79 1 0 5.338479 3.765417 2.663125 80 8 0 2.731394 2.211987 1.085108 81 1 0 2.940879 2.051759 0.144420 82 6 0 5.067942 -1.986969 2.318477 83 8 0 6.293012 -2.466242 2.529350 84 8 0 4.087964 -2.663054 2.074660 85 6 0 6.428787 -3.900925 2.445839 86 1 0 6.165883 -4.247638 1.443598 87 1 0 7.477276 -4.103126 2.660470 88 1 0 5.780251 -4.386668 3.178556 89 6 0 -4.505546 3.872542 -1.160632 90 1 0 -3.734070 4.645483 -1.174446 91 1 0 -5.440912 4.254741 -1.566645 92 1 0 -4.645567 3.507897 -0.140427 93 19 0 0.104870 1.706059 0.317256 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0768458 0.0336502 0.0323896 Leave Link 202 at Thu Oct 23 14:51:55 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9233.6528952943 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 14:51:56 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 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= 818 820 822 828 829 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 14:51:58 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 14:51:59 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0817-190058/Gau-87268.chk" B after Tr= 0.000005 0.000118 0.000815 Rot= 1.000000 0.000027 0.000000 0.000009 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= -3495.87247293168 Leave Link 401 at Thu Oct 23 14:52:18 2014, MaxMem= 1048576000 cpu: 154.0 (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= 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= -3496.10078263024 DIIS: error= 2.76D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10078263024 IErMin= 1 ErrMin= 2.76D-04 ErrMax= 2.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-05 BMatP= 7.33D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.900 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=1.99D-03 OVMax= 2.13D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.66D-05 CP: 1.00D+00 E= -3496.10092502974 Delta-E= -0.000142399496 Rises=F Damp=F DIIS: error= 2.51D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10092502974 IErMin= 2 ErrMin= 2.51D-05 ErrMax= 2.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 7.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.703D-01 0.107D+01 Coeff: -0.703D-01 0.107D+01 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.85D-06 MaxDP=2.70D-04 DE=-1.42D-04 OVMax= 3.17D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.51D-06 CP: 1.00D+00 1.08D+00 E= -3496.10092599166 Delta-E= -0.000000961916 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.10092599166 IErMin= 3 ErrMin= 1.35D-05 ErrMax= 1.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 1.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-01 0.595D+00 0.453D+00 Coeff: -0.483D-01 0.595D+00 0.453D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=1.06D-04 DE=-9.62D-07 OVMax= 1.50D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.06D-07 CP: 1.00D+00 1.09D+00 5.61D-01 E= -3496.10092691160 Delta-E= -0.000000919948 Rises=F Damp=F DIIS: error= 6.09D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10092691160 IErMin= 4 ErrMin= 6.09D-06 ErrMax= 6.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-08 BMatP= 1.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-01 0.175D+00 0.241D+00 0.600D+00 Coeff: -0.157D-01 0.175D+00 0.241D+00 0.600D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.72D-07 MaxDP=4.88D-05 DE=-9.20D-07 OVMax= 6.51D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.96D-07 CP: 1.00D+00 1.10D+00 6.03D-01 7.59D-01 E= -3496.10092697168 Delta-E= -0.000000060074 Rises=F Damp=F DIIS: error= 3.59D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10092697168 IErMin= 5 ErrMin= 3.59D-06 ErrMax= 3.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-08 BMatP= 9.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.567D-02 0.588D-01 0.113D+00 0.379D+00 0.455D+00 Coeff: -0.567D-02 0.588D-01 0.113D+00 0.379D+00 0.455D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.58D-07 MaxDP=2.35D-05 DE=-6.01D-08 OVMax= 2.96D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.89D-08 CP: 1.00D+00 1.10D+00 6.15D-01 8.11D-01 6.20D-01 E= -3496.10092698545 Delta-E= -0.000000013775 Rises=F Damp=F DIIS: error= 9.92D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10092698545 IErMin= 6 ErrMin= 9.92D-07 ErrMax= 9.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-09 BMatP= 1.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-03-0.851D-03 0.191D-01 0.103D+00 0.261D+00 0.618D+00 Coeff: -0.233D-03-0.851D-03 0.191D-01 0.103D+00 0.261D+00 0.618D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.92D-08 MaxDP=7.41D-06 DE=-1.38D-08 OVMax= 7.63D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.13D-08 CP: 1.00D+00 1.10D+00 6.20D-01 8.23D-01 6.67D-01 CP: 6.85D-01 E= -3496.10092698646 Delta-E= -0.000000001004 Rises=F Damp=F DIIS: error= 2.03D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10092698646 IErMin= 7 ErrMin= 2.03D-07 ErrMax= 2.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 1.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.407D-03-0.627D-02-0.324D-03 0.201D-01 0.993D-01 0.329D+00 Coeff-Com: 0.558D+00 Coeff: 0.407D-03-0.627D-02-0.324D-03 0.201D-01 0.993D-01 0.329D+00 Coeff: 0.558D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=1.60D-06 DE=-1.00D-09 OVMax= 2.48D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 1.00D+00 1.10D+00 6.20D-01 8.25D-01 6.82D-01 CP: 7.39D-01 6.80D-01 E= -3496.10092698644 Delta-E= 0.000000000013 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -3496.10092698646 IErMin= 8 ErrMin= 1.02D-07 ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-11 BMatP= 1.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-03-0.348D-02-0.194D-02 0.168D-02 0.318D-01 0.127D+00 Coeff-Com: 0.321D+00 0.523D+00 Coeff: 0.249D-03-0.348D-02-0.194D-02 0.168D-02 0.318D-01 0.127D+00 Coeff: 0.321D+00 0.523D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=6.79D-09 MaxDP=6.69D-07 DE= 1.27D-11 OVMax= 1.73D-06 SCF Done: E(RB3LYP) = -3496.10092699 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0075 KE= 3.470075485022D+03 PE=-2.663977767254D+04 EE= 1.043994836523D+04 Leave Link 502 at Thu Oct 23 14:56:04 2014, MaxMem= 1048576000 cpu: 1800.8 (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 14:56:05 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 14:56:05 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 14:57:33 2014, MaxMem= 1048576000 cpu: 703.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.71291882D-01-2.36120998D-03 1.73355760D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116154 -0.000068041 -0.000050559 2 6 0.000073447 -0.000117392 -0.000218013 3 6 0.000006440 0.000039894 -0.000016258 4 6 -0.000017953 0.000116877 0.000075055 5 6 0.000044620 -0.000047744 -0.000066788 6 1 0.000009804 0.000006906 -0.000021675 7 1 0.000002248 -0.000029920 -0.000024349 8 1 -0.000009795 0.000035224 0.000039253 9 1 -0.000051059 -0.000018717 0.000074676 10 8 -0.000000292 0.000193000 0.000008428 11 8 -0.000183292 0.000027503 0.000013050 12 8 0.000035502 -0.000006404 -0.000002428 13 1 -0.000026417 -0.000020816 0.000006821 14 8 0.000004061 -0.000106285 -0.000046073 15 1 0.000018902 0.000015338 0.000000472 16 6 0.000142324 0.000011158 0.000274030 17 8 -0.000134052 0.000044188 -0.000089543 18 8 -0.000062284 -0.000091960 0.000025477 19 6 0.000139377 -0.000036751 -0.000078118 20 1 0.000002165 -0.000022250 0.000003329 21 1 -0.000018180 0.000004652 0.000002911 22 1 -0.000018231 0.000000685 0.000022131 23 6 -0.000119958 -0.000073763 -0.000053325 24 6 -0.000077011 0.000328805 -0.000160313 25 6 0.000189608 -0.000124060 -0.000165548 26 6 -0.000049987 -0.000069949 -0.000037421 27 6 0.000046396 0.000076729 0.000173943 28 1 0.000083487 0.000039913 0.000022075 29 1 -0.000019290 -0.000010394 -0.000002706 30 1 0.000006788 0.000029789 -0.000009458 31 1 -0.000011945 -0.000019497 -0.000001231 32 1 0.000005221 -0.000006596 0.000015794 33 8 0.000033052 -0.000214592 0.000158765 34 8 0.000195184 0.000008309 0.000117174 35 8 -0.000171614 0.000075448 0.000133195 36 1 0.000057618 -0.000003943 -0.000032903 37 8 0.000000391 0.000051853 -0.000042944 38 1 0.000026599 -0.000014299 0.000036218 39 6 -0.000027473 -0.000089139 -0.000048470 40 8 0.000048193 0.000031462 -0.000044574 41 8 0.000022878 0.000029409 0.000230505 42 6 0.000089487 0.000013888 0.000276223 43 6 0.000052288 0.000018787 0.000099493 44 6 0.000075927 -0.000010405 -0.000072851 45 6 -0.000015120 0.000133316 -0.000004390 46 6 0.000012088 -0.000150098 -0.000146698 47 1 0.000002058 -0.000005365 -0.000039048 48 1 -0.000018569 0.000001113 0.000016014 49 1 0.000012258 0.000008045 0.000003185 50 1 -0.000013148 0.000018995 0.000001584 51 1 -0.000008637 0.000001693 -0.000005087 52 8 -0.000031728 0.000048749 -0.000239198 53 8 -0.000069106 -0.000055668 0.000051213 54 8 -0.000057548 0.000025750 0.000025567 55 1 -0.000008744 -0.000004919 -0.000009430 56 8 -0.000023971 -0.000077197 0.000060299 57 1 -0.000014616 0.000008707 -0.000035432 58 6 0.000031629 0.000039768 0.000018427 59 8 0.000084904 -0.000119112 -0.000074267 60 8 -0.000021213 0.000009987 -0.000017961 61 6 -0.000074838 -0.000017270 0.000108626 62 1 0.000034165 0.000023254 0.000020326 63 1 0.000050080 0.000032946 -0.000115422 64 1 -0.000011555 -0.000014112 0.000015675 65 6 -0.000073662 -0.000028478 0.000031978 66 6 -0.000008179 -0.000029661 0.000081238 67 6 -0.000022305 -0.000008205 -0.000029548 68 6 0.000007791 0.000047622 0.000054986 69 6 0.000022919 -0.000034136 -0.000089919 70 1 0.000005218 -0.000000303 -0.000002669 71 1 0.000005521 -0.000001195 0.000004550 72 1 0.000014777 0.000018608 0.000002961 73 1 -0.000006806 -0.000004489 0.000011928 74 1 0.000003237 0.000001649 0.000003580 75 8 0.000047001 0.000041583 -0.000039434 76 8 0.000009636 -0.000045900 -0.000031039 77 1 -0.000004009 0.000030312 -0.000002194 78 8 0.000017603 0.000010783 0.000004691 79 1 -0.000012967 -0.000003913 0.000003368 80 8 -0.000071692 -0.000071595 -0.000043363 81 1 0.000001435 0.000062405 0.000023778 82 6 -0.000059343 0.000004017 -0.000047013 83 8 0.000042418 -0.000080767 0.000018560 84 8 0.000026901 0.000019040 0.000018157 85 6 -0.000003124 0.000088280 -0.000002587 86 1 -0.000005735 -0.000010591 -0.000001487 87 1 0.000002127 -0.000008183 -0.000000620 88 1 -0.000001015 -0.000013473 0.000001574 89 6 -0.000004637 0.000000754 0.000016067 90 1 -0.000005000 0.000004299 -0.000006200 91 1 -0.000002580 0.000000124 0.000003403 92 1 0.000004501 -0.000014961 -0.000008654 93 19 -0.000085441 0.000120893 -0.000133545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328805 RMS 0.000070748 Leave Link 716 at Thu Oct 23 14:57:33 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269153 RMS 0.000044304 Search for a local minimum. Step number 44 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .44304D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 44 DE= -1.11D-05 DEPred=-5.59D-06 R= 1.99D+00 TightC=F SS= 1.41D+00 RLast= 6.75D-02 DXNew= 2.4175D+00 2.0255D-01 Trust test= 1.99D+00 RLast= 6.75D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 ITU= 0 1 1 0 -1 1 0 1 1 1 1 1 1 1 0 0 -1 -1 0 -1 ITU= 1 0 1 0 Eigenvalues --- 0.00048 0.00163 0.00228 0.00248 0.00290 Eigenvalues --- 0.00385 0.00502 0.00560 0.00589 0.00697 Eigenvalues --- 0.00797 0.00870 0.00998 0.01036 0.01163 Eigenvalues --- 0.01182 0.01343 0.01371 0.01418 0.01467 Eigenvalues --- 0.01494 0.01502 0.01508 0.01511 0.01527 Eigenvalues --- 0.01565 0.01580 0.01651 0.01660 0.01701 Eigenvalues --- 0.01717 0.01821 0.01848 0.01979 0.02096 Eigenvalues --- 0.02191 0.02232 0.02237 0.02273 0.02342 Eigenvalues --- 0.02420 0.02470 0.02747 0.02802 0.02846 Eigenvalues --- 0.03100 0.03263 0.03323 0.03526 0.03734 Eigenvalues --- 0.03867 0.03995 0.04086 0.04272 0.04337 Eigenvalues --- 0.04377 0.04518 0.04538 0.04593 0.04660 Eigenvalues --- 0.04741 0.04821 0.04898 0.04987 0.05021 Eigenvalues --- 0.05033 0.05141 0.05213 0.05261 0.05268 Eigenvalues --- 0.05328 0.05424 0.05474 0.05618 0.05907 Eigenvalues --- 0.05957 0.06006 0.06055 0.06154 0.06266 Eigenvalues --- 0.06344 0.06522 0.06571 0.06619 0.06751 Eigenvalues --- 0.06778 0.06837 0.07045 0.07066 0.07119 Eigenvalues --- 0.07211 0.07300 0.07359 0.07420 0.07623 Eigenvalues --- 0.07857 0.07927 0.08186 0.08276 0.08297 Eigenvalues --- 0.08485 0.08598 0.08864 0.09188 0.09563 Eigenvalues --- 0.10076 0.10288 0.10329 0.10359 0.10385 Eigenvalues --- 0.10492 0.10768 0.10788 0.10809 0.10852 Eigenvalues --- 0.10971 0.11106 0.11507 0.12023 0.12225 Eigenvalues --- 0.12888 0.13014 0.13746 0.14118 0.14933 Eigenvalues --- 0.15403 0.15461 0.15853 0.15900 0.15950 Eigenvalues --- 0.15970 0.15992 0.15995 0.15998 0.16000 Eigenvalues --- 0.16006 0.16009 0.16022 0.16024 0.16029 Eigenvalues --- 0.16047 0.16068 0.16185 0.16209 0.16428 Eigenvalues --- 0.16718 0.17047 0.17270 0.17823 0.17905 Eigenvalues --- 0.18483 0.18762 0.18979 0.19270 0.19458 Eigenvalues --- 0.19871 0.20086 0.20122 0.20505 0.21362 Eigenvalues --- 0.21771 0.22068 0.23154 0.23619 0.23927 Eigenvalues --- 0.24353 0.24525 0.24673 0.24855 0.24998 Eigenvalues --- 0.25022 0.25202 0.25354 0.25415 0.25694 Eigenvalues --- 0.25889 0.26053 0.26228 0.26377 0.26626 Eigenvalues --- 0.26813 0.27037 0.27209 0.27291 0.27528 Eigenvalues --- 0.27695 0.28656 0.29011 0.29025 0.29720 Eigenvalues --- 0.30333 0.30686 0.30975 0.30988 0.31202 Eigenvalues --- 0.31296 0.31421 0.31468 0.31482 0.31559 Eigenvalues --- 0.31607 0.31633 0.31650 0.31735 0.31799 Eigenvalues --- 0.31861 0.31905 0.31938 0.32099 0.32141 Eigenvalues --- 0.32804 0.33957 0.34132 0.34221 0.34231 Eigenvalues --- 0.34236 0.34242 0.34243 0.34246 0.34380 Eigenvalues --- 0.34450 0.34457 0.34460 0.35356 0.37031 Eigenvalues --- 0.37722 0.38971 0.39219 0.39536 0.39933 Eigenvalues --- 0.40872 0.40913 0.41356 0.41983 0.42327 Eigenvalues --- 0.42893 0.43271 0.43379 0.43413 0.43569 Eigenvalues --- 0.43868 0.44076 0.44154 0.44744 0.44844 Eigenvalues --- 0.45428 0.45710 0.46011 0.46712 0.47107 Eigenvalues --- 0.48739 0.51645 0.52450 0.53096 0.54184 Eigenvalues --- 0.55441 0.56130 0.57188 0.57738 0.58034 Eigenvalues --- 0.58066 0.58118 0.58181 0.58207 0.59007 Eigenvalues --- 0.68911 0.76422 0.91205 0.96938 0.98145 Eigenvalues --- 0.98831 1.16168 2.90554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-1.86071187D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.58D-05 SmlDif= 1.00D-05 RMS Error= 0.1329850232D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.48787 -0.09280 -0.91722 0.33936 0.18279 Iteration 1 RMS(Cart)= 0.00302532 RMS(Int)= 0.00002313 Iteration 2 RMS(Cart)= 0.00002215 RMS(Int)= 0.00001531 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001531 ITry= 1 IFail=0 DXMaxC= 2.98D-02 DCOld= 1.00D+10 DXMaxT= 1.44D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53724 -0.00007 -0.00018 0.00002 -0.00016 2.53708 R2 2.57314 0.00016 0.00040 -0.00006 0.00034 2.57348 R3 2.83737 0.00010 0.00024 0.00016 0.00040 2.83777 R4 2.88967 0.00000 -0.00035 0.00004 -0.00031 2.88936 R5 2.06257 -0.00003 -0.00002 -0.00003 -0.00004 2.06252 R6 2.74221 0.00017 0.00041 0.00004 0.00046 2.74267 R7 2.62435 0.00001 -0.00029 -0.00004 -0.00033 2.62402 R8 2.89174 -0.00001 -0.00004 0.00002 -0.00003 2.89171 R9 2.07455 0.00000 0.00007 -0.00004 0.00003 2.07458 R10 2.67185 -0.00002 0.00007 -0.00007 0.00000 2.67185 R11 2.85022 -0.00008 0.00020 -0.00010 0.00010 2.85032 R12 2.07645 -0.00001 0.00000 -0.00004 -0.00004 2.07642 R13 2.70176 0.00010 -0.00020 0.00021 0.00002 2.70177 R14 2.04866 0.00003 0.00017 -0.00001 0.00017 2.04883 R15 2.71379 0.00007 -0.00037 0.00007 -0.00030 2.71349 R16 1.83596 -0.00002 0.00000 -0.00001 -0.00001 1.83595 R17 1.83322 0.00000 -0.00004 0.00002 -0.00002 1.83320 R18 2.52383 -0.00012 -0.00029 -0.00013 -0.00042 2.52341 R19 2.30741 -0.00008 -0.00005 0.00002 -0.00003 2.30738 R20 2.73045 -0.00013 -0.00004 -0.00021 -0.00025 2.73019 R21 2.06449 0.00002 0.00007 0.00001 0.00008 2.06457 R22 2.06166 0.00001 -0.00001 0.00000 -0.00001 2.06165 R23 2.06150 0.00000 -0.00006 0.00001 -0.00004 2.06146 R24 2.96086 0.00002 -0.00081 0.00033 -0.00048 2.96038 R25 2.07033 -0.00001 -0.00001 -0.00004 -0.00005 2.07028 R26 2.67943 0.00006 0.00078 -0.00017 0.00062 2.68004 R27 2.90077 -0.00001 -0.00037 0.00009 -0.00027 2.90050 R28 2.91840 0.00007 -0.00014 0.00014 0.00000 2.91840 R29 2.06798 0.00001 0.00000 -0.00002 -0.00002 2.06796 R30 2.69802 -0.00027 -0.00014 -0.00044 -0.00057 2.69746 R31 2.65059 0.00013 0.00062 0.00010 0.00073 2.65131 R32 2.92287 0.00004 -0.00003 0.00018 0.00015 2.92303 R33 2.07712 0.00001 0.00008 0.00001 0.00009 2.07720 R34 2.67329 -0.00017 -0.00006 -0.00027 -0.00033 2.67296 R35 2.90126 0.00006 0.00009 0.00003 0.00012 2.90138 R36 2.08120 0.00001 0.00003 0.00000 0.00003 2.08124 R37 2.67098 -0.00004 0.00011 -0.00007 0.00004 2.67102 R38 2.06256 0.00000 0.00005 -0.00003 0.00002 2.06258 R39 5.63894 0.00000 0.00264 0.00073 0.00337 5.64231 R40 2.72378 0.00005 -0.00020 0.00011 -0.00010 2.72369 R41 5.68258 -0.00001 0.00762 0.00129 0.00890 5.69148 R42 1.85362 0.00003 0.00015 0.00000 0.00015 1.85376 R43 1.83595 0.00001 0.00010 -0.00001 0.00010 1.83604 R44 2.51292 -0.00002 0.00000 -0.00005 -0.00004 2.51287 R45 2.30081 0.00009 -0.00013 0.00006 -0.00007 2.30074 R46 2.73123 -0.00001 -0.00006 0.00001 -0.00004 2.73118 R47 5.14694 -0.00008 -0.00102 -0.00281 -0.00384 5.14310 R48 2.90905 0.00003 -0.00009 0.00019 0.00010 2.90915 R49 2.07416 0.00003 0.00004 0.00004 0.00008 2.07424 R50 2.70109 -0.00022 0.00010 -0.00029 -0.00019 2.70090 R51 2.88160 -0.00003 0.00002 -0.00002 0.00000 2.88160 R52 2.89650 0.00001 0.00030 0.00000 0.00029 2.89679 R53 2.07114 0.00000 0.00000 -0.00001 -0.00001 2.07112 R54 2.72903 0.00002 -0.00037 0.00014 -0.00023 2.72880 R55 2.63909 -0.00012 0.00013 -0.00012 0.00001 2.63910 R56 2.93062 -0.00001 -0.00009 -0.00004 -0.00013 2.93049 R57 2.07860 0.00001 0.00003 0.00000 0.00003 2.07863 R58 2.68089 -0.00006 -0.00030 -0.00003 -0.00032 2.68056 R59 2.92020 -0.00008 -0.00032 -0.00008 -0.00040 2.91980 R60 2.07484 0.00000 -0.00009 0.00001 -0.00008 2.07475 R61 2.69694 0.00009 0.00049 0.00001 0.00051 2.69745 R62 2.05803 0.00000 0.00006 -0.00002 0.00004 2.05807 R63 2.72256 -0.00007 -0.00033 -0.00003 -0.00036 2.72220 R64 1.83935 -0.00002 0.00000 -0.00001 -0.00001 1.83934 R65 1.83478 -0.00001 0.00000 0.00000 0.00000 1.83478 R66 2.55442 -0.00005 0.00047 -0.00027 0.00021 2.55463 R67 2.27962 0.00003 -0.00011 0.00006 -0.00005 2.27957 R68 2.73778 -0.00001 -0.00020 0.00004 -0.00017 2.73762 R69 5.44851 0.00001 -0.00146 0.00078 -0.00072 5.44779 R70 2.06125 0.00001 0.00008 0.00005 0.00013 2.06139 R71 2.06375 -0.00001 -0.00003 -0.00003 -0.00013 2.06362 R72 2.05966 0.00000 -0.00001 -0.00001 -0.00002 2.05964 R73 7.37078 0.00004 0.00923 0.01290 0.02218 7.39297 R74 2.89111 -0.00002 0.00023 -0.00002 0.00021 2.89132 R75 2.08141 0.00000 -0.00006 0.00000 -0.00006 2.08135 R76 2.68810 0.00005 -0.00001 0.00006 0.00005 2.68815 R77 2.89128 -0.00001 -0.00003 -0.00001 -0.00004 2.89124 R78 2.91019 0.00003 0.00006 0.00002 0.00008 2.91027 R79 2.06831 0.00000 -0.00001 0.00000 -0.00001 2.06829 R80 2.67545 -0.00001 -0.00007 -0.00005 -0.00012 2.67534 R81 2.67279 -0.00004 0.00004 -0.00004 0.00000 2.67279 R82 2.91188 0.00000 -0.00012 0.00002 -0.00010 2.91178 R83 2.07024 0.00000 -0.00004 0.00000 -0.00004 2.07019 R84 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-0.00004 -0.00118 -0.00091 -0.00208 1.01035 D287 -1.15271 -0.00003 -0.00124 -0.00091 -0.00216 -1.15487 D288 3.08329 -0.00003 -0.00123 -0.00094 -0.00217 3.08112 D289 3.09791 -0.00001 -0.00011 -0.00010 -0.00021 3.09771 D290 0.00670 0.00000 -0.00054 0.00007 -0.00047 0.00624 D291 1.07404 -0.00001 -0.00037 -0.00011 -0.00048 1.07356 D292 -3.12479 0.00000 -0.00032 -0.00009 -0.00041 -3.12520 D293 -1.03544 0.00000 -0.00033 -0.00009 -0.00042 -1.03585 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.029838 0.001800 NO RMS Displacement 0.003025 0.001200 NO Predicted change in Energy=-4.921314D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 14:57:33 2014, MaxMem= 1048576000 cpu: 3.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -3.581891 -0.519407 1.777419 2 6 0 -4.418813 -0.907558 -0.443535 3 6 0 -5.772800 -1.190219 0.208091 4 6 0 -5.558364 -1.998234 1.489780 5 6 0 -4.468195 -1.368938 2.320779 6 1 0 -6.357179 -1.797552 -0.495370 7 1 0 -6.501747 -1.988584 2.053055 8 1 0 -4.398212 -1.616882 3.373919 9 1 0 -3.934341 -1.850959 -0.701454 10 8 0 -3.550538 -0.175467 0.460114 11 8 0 -4.635167 -0.083470 -1.539985 12 8 0 -6.431871 0.010760 0.557861 13 1 0 -6.494431 0.537938 -0.255813 14 8 0 -5.226425 -3.322335 1.064737 15 1 0 -5.107241 -3.879302 1.850010 16 6 0 -2.430131 0.111802 2.505477 17 8 0 -2.548838 0.485659 3.781900 18 8 0 -1.355445 0.268458 1.947460 19 6 0 -3.802712 0.755094 4.447125 20 1 0 -4.067548 -0.091502 5.084888 21 1 0 -3.618419 1.632171 5.069220 22 1 0 -4.602836 0.954292 3.732888 23 6 0 -2.723087 1.028279 -2.756187 24 6 0 -1.234486 -0.588091 -1.772094 25 6 0 -1.910163 -1.834848 -2.383711 26 6 0 -3.185193 -1.411354 -3.150220 27 6 0 -3.827387 -0.082492 -2.727142 28 1 0 -2.756011 1.480297 -3.753590 29 1 0 -2.181314 -2.498214 -1.550235 30 1 0 -2.828333 -1.224359 -4.175227 31 1 0 -4.559835 0.174245 -3.494548 32 1 0 -1.696190 -0.393896 -0.799137 33 8 0 -1.395072 0.549947 -2.618643 34 8 0 0.133062 -0.704706 -1.481125 35 8 0 -1.132630 -2.544765 -3.328267 36 1 0 -0.396545 -2.979730 -2.847347 37 8 0 -4.186043 -2.409348 -3.138986 38 1 0 -3.802199 -3.203143 -3.547087 39 6 0 -2.982377 2.164040 -1.756850 40 8 0 -4.130287 2.778127 -2.027864 41 8 0 -2.211907 2.494895 -0.874116 42 6 0 2.015214 0.434855 -2.475553 43 6 0 2.819490 -0.563325 -0.392449 44 6 0 3.134570 -1.742162 -1.320298 45 6 0 1.993845 -2.026581 -2.331571 46 6 0 1.090354 -0.793251 -2.554965 47 1 0 2.889997 0.243679 -3.110396 48 1 0 3.273883 -2.619991 -0.672282 49 1 0 2.485899 -2.249915 -3.287300 50 1 0 0.588325 -0.842843 -3.520162 51 1 0 2.002742 -0.836079 0.285582 52 8 0 2.430151 0.621315 -1.120624 53 8 0 3.974107 -0.254373 0.329884 54 8 0 4.300484 -1.470830 -2.081315 55 1 0 4.973160 -1.140393 -1.460265 56 8 0 1.170564 -3.117966 -1.920917 57 1 0 1.694166 -3.933698 -1.976746 58 6 0 1.379202 1.701493 -3.038016 59 8 0 1.249986 2.697643 -2.133308 60 8 0 1.071573 1.790414 -4.201031 61 6 0 0.752408 3.947931 -2.669854 62 1 0 1.324901 4.230661 -3.554299 63 1 0 -0.302595 3.844736 -2.932209 64 1 0 0.883890 4.678969 -1.872225 65 6 0 5.002384 -0.467952 2.486965 66 6 0 6.279453 1.520627 2.252079 67 6 0 5.159612 2.249950 1.486706 68 6 0 3.789489 1.648935 1.855163 69 6 0 3.818905 0.116498 1.713169 70 1 0 4.838533 -0.271157 3.558185 71 1 0 5.331528 2.090974 0.416524 72 1 0 3.562833 1.894469 2.897972 73 1 0 2.888980 -0.317849 2.097331 74 1 0 7.259495 1.816196 1.864687 75 8 0 6.231243 0.117071 2.073225 76 8 0 6.129664 1.897972 3.606940 77 1 0 6.931305 1.643079 4.091532 78 8 0 5.229730 3.640948 1.703000 79 1 0 5.336682 3.765720 2.662033 80 8 0 2.730209 2.211188 1.085574 81 1 0 2.940168 2.052551 0.144766 82 6 0 5.067112 -1.987260 2.318610 83 8 0 6.293003 -2.466754 2.524375 84 8 0 4.086092 -2.663020 2.078232 85 6 0 6.428080 -3.901367 2.440019 86 1 0 6.160521 -4.247945 1.438953 87 1 0 7.477476 -4.103917 2.649867 88 1 0 5.782773 -4.387155 3.175568 89 6 0 -4.503280 3.872912 -1.161172 90 1 0 -3.731651 4.645716 -1.174331 91 1 0 -5.438451 4.255550 -1.567214 92 1 0 -4.643705 3.507631 -0.141251 93 19 0 0.103905 1.708876 0.320189 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0768405 0.0336538 0.0323975 Leave Link 202 at Thu Oct 23 14:57:33 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9233.7382417127 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 14:57:33 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= 1.02D-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= 818 820 822 828 829 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 14:57:36 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 14:57:36 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0817-190058/Gau-87268.chk" B after Tr= -0.000280 0.000339 0.000358 Rot= 1.000000 0.000037 0.000017 0.000025 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= -3495.87256251558 Leave Link 401 at Thu Oct 23 14:57:56 2014, MaxMem= 1048576000 cpu: 153.1 (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= 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= -3496.10081755983 DIIS: error= 2.81D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10081755983 IErMin= 1 ErrMin= 2.81D-04 ErrMax= 2.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-05 BMatP= 5.82D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.81D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.900 Goal= None Shift= 0.000 RMSDP=1.48D-05 MaxDP=1.86D-03 OVMax= 2.04D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.48D-05 CP: 1.00D+00 E= -3496.10093223874 Delta-E= -0.000114678909 Rises=F Damp=F DIIS: error= 2.67D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10093223874 IErMin= 2 ErrMin= 2.67D-05 ErrMax= 2.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 5.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.701D-01 0.107D+01 Coeff: -0.701D-01 0.107D+01 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.77D-06 MaxDP=2.50D-04 DE=-1.15D-04 OVMax= 2.94D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.50D-06 CP: 1.00D+00 1.08D+00 E= -3496.10093287389 Delta-E= -0.000000635147 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.10093287389 IErMin= 3 ErrMin= 1.57D-05 ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-06 BMatP= 1.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.505D-01 0.613D+00 0.437D+00 Coeff: -0.505D-01 0.613D+00 0.437D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=1.02D-04 DE=-6.35D-07 OVMax= 2.27D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.45D-07 CP: 1.00D+00 1.09D+00 5.42D-01 E= -3496.10093379892 Delta-E= -0.000000925031 Rises=F Damp=F DIIS: error= 5.97D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10093379892 IErMin= 4 ErrMin= 5.97D-06 ErrMax= 5.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-08 BMatP= 1.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-01 0.190D+00 0.232D+00 0.595D+00 Coeff: -0.171D-01 0.190D+00 0.232D+00 0.595D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.65D-07 MaxDP=3.63D-05 DE=-9.25D-07 OVMax= 8.14D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.96D-07 CP: 1.00D+00 1.10D+00 5.70D-01 7.33D-01 E= -3496.10093384998 Delta-E= -0.000000051066 Rises=F Damp=F DIIS: error= 3.15D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10093384998 IErMin= 5 ErrMin= 3.15D-06 ErrMax= 3.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-08 BMatP= 8.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.626D-02 0.647D-01 0.110D+00 0.387D+00 0.444D+00 Coeff: -0.626D-02 0.647D-01 0.110D+00 0.387D+00 0.444D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.58D-07 MaxDP=1.75D-05 DE=-5.11D-08 OVMax= 2.79D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.27D-08 CP: 1.00D+00 1.10D+00 5.82D-01 7.97D-01 6.13D-01 E= -3496.10093386427 Delta-E= -0.000000014286 Rises=F Damp=F DIIS: error= 7.38D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10093386427 IErMin= 6 ErrMin= 7.38D-07 ErrMax= 7.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 1.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.407D-03 0.127D-02 0.197D-01 0.107D+00 0.236D+00 0.636D+00 Coeff: -0.407D-03 0.127D-02 0.197D-01 0.107D+00 0.236D+00 0.636D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.49D-08 MaxDP=5.14D-06 DE=-1.43D-08 OVMax= 5.77D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.76D-08 CP: 1.00D+00 1.10D+00 5.88D-01 8.09D-01 6.51D-01 CP: 6.86D-01 E= -3496.10093386488 Delta-E= -0.000000000609 Rises=F Damp=F DIIS: error= 2.27D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10093386488 IErMin= 7 ErrMin= 2.27D-07 ErrMax= 2.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-10 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.355D-03-0.561D-02 0.764D-03 0.238D-01 0.902D-01 0.349D+00 Coeff-Com: 0.542D+00 Coeff: 0.355D-03-0.561D-02 0.764D-03 0.238D-01 0.902D-01 0.349D+00 Coeff: 0.542D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.68D-08 MaxDP=1.72D-06 DE=-6.09D-10 OVMax= 3.58D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 1.00D+00 1.10D+00 5.88D-01 8.10D-01 6.64D-01 CP: 7.36D-01 6.22D-01 E= -3496.10093386498 Delta-E= -0.000000000102 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.10093386498 IErMin= 8 ErrMin= 1.23D-07 ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-11 BMatP= 1.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-03-0.359D-02-0.164D-02 0.307D-02 0.296D-01 0.145D+00 Coeff-Com: 0.338D+00 0.490D+00 Coeff: 0.256D-03-0.359D-02-0.164D-02 0.307D-02 0.296D-01 0.145D+00 Coeff: 0.338D+00 0.490D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=6.73D-09 MaxDP=8.57D-07 DE=-1.02D-10 OVMax= 2.18D-06 SCF Done: E(RB3LYP) = -3496.10093386 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0075 KE= 3.470076212671D+03 PE=-2.663994950995D+04 EE= 1.044003412170D+04 Leave Link 502 at Thu Oct 23 15:01:40 2014, MaxMem= 1048576000 cpu: 1786.2 (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 15:01:40 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 15:01:41 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 15:03:09 2014, MaxMem= 1048576000 cpu: 705.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.70123265D-01 6.42798488D-03 1.73954251D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034090 -0.000001057 -0.000136433 2 6 0.000147038 -0.000085642 -0.000110669 3 6 -0.000055588 0.000020788 -0.000003665 4 6 -0.000002232 0.000123828 0.000094369 5 6 -0.000041011 -0.000067886 -0.000004928 6 1 -0.000000424 0.000006224 -0.000000528 7 1 0.000008398 -0.000029394 -0.000000002 8 1 -0.000001944 0.000006886 -0.000020844 9 1 -0.000023438 -0.000017043 0.000015343 10 8 -0.000044401 0.000051037 0.000043526 11 8 -0.000178637 0.000121514 0.000052996 12 8 0.000022170 -0.000006703 -0.000019294 13 1 -0.000014608 -0.000019935 0.000012171 14 8 -0.000009545 -0.000100991 -0.000072599 15 1 0.000016538 0.000009981 0.000007325 16 6 -0.000059943 0.000064509 0.000088548 17 8 -0.000047375 0.000030002 -0.000002259 18 8 0.000002233 -0.000077819 0.000074920 19 6 0.000092789 -0.000053607 -0.000032580 20 1 -0.000010987 0.000012249 0.000010275 21 1 -0.000000090 -0.000009291 0.000007393 22 1 -0.000008092 0.000001805 -0.000010871 23 6 0.000171360 -0.000092580 -0.000031526 24 6 0.000124422 0.000325679 -0.000021935 25 6 0.000056279 -0.000109573 -0.000095921 26 6 -0.000076152 -0.000059632 -0.000033112 27 6 -0.000008489 -0.000034855 0.000051850 28 1 0.000001738 0.000018031 0.000007464 29 1 0.000007139 0.000005250 0.000008618 30 1 0.000007547 0.000004047 -0.000015927 31 1 0.000002342 0.000013041 -0.000003947 32 1 -0.000050310 -0.000092335 0.000037045 33 8 -0.000041463 -0.000103130 0.000056311 34 8 -0.000001090 0.000048920 0.000020794 35 8 -0.000060420 0.000079536 0.000079690 36 1 -0.000009212 -0.000010951 -0.000012254 37 8 0.000093185 0.000017723 0.000006553 38 1 -0.000009538 0.000023765 -0.000009506 39 6 -0.000052520 -0.000098423 -0.000062645 40 8 0.000029185 0.000025393 -0.000019810 41 8 -0.000021240 0.000076594 0.000256496 42 6 0.000088892 0.000055775 0.000189477 43 6 0.000111271 -0.000113942 0.000083590 44 6 -0.000043305 0.000009629 0.000025406 45 6 -0.000069638 -0.000018631 0.000018214 46 6 0.000002833 -0.000085163 -0.000110110 47 1 -0.000021731 -0.000012823 -0.000021324 48 1 0.000010297 0.000000829 -0.000002163 49 1 0.000019885 -0.000000364 -0.000011241 50 1 -0.000012824 -0.000001828 0.000004343 51 1 -0.000013328 0.000027979 0.000002611 52 8 -0.000082172 0.000084076 -0.000182844 53 8 -0.000041894 0.000039121 -0.000053221 54 8 0.000037191 0.000005038 -0.000007856 55 1 -0.000010083 -0.000008942 -0.000003933 56 8 0.000063933 0.000018892 0.000017287 57 1 -0.000013123 0.000010222 -0.000025103 58 6 0.000073200 0.000089857 0.000101713 59 8 0.000101100 -0.000172043 -0.000095615 60 8 -0.000047078 0.000000296 -0.000043329 61 6 -0.000062585 0.000008410 0.000081456 62 1 0.000017957 0.000020573 0.000017293 63 1 0.000031024 0.000025011 -0.000100293 64 1 -0.000005399 -0.000013032 0.000019086 65 6 -0.000058085 -0.000002846 -0.000005462 66 6 0.000005025 0.000009153 0.000045033 67 6 -0.000007183 -0.000024205 0.000000573 68 6 -0.000004922 0.000045948 -0.000002259 69 6 -0.000017781 -0.000062034 0.000020268 70 1 0.000006044 0.000011516 0.000007761 71 1 0.000003661 -0.000000068 -0.000009936 72 1 -0.000001023 0.000006400 0.000010786 73 1 -0.000005189 -0.000000752 0.000000158 74 1 0.000004765 -0.000000911 -0.000003006 75 8 0.000021196 0.000015830 -0.000010632 76 8 0.000010732 -0.000036755 -0.000019927 77 1 -0.000003927 0.000006517 0.000004587 78 8 -0.000000138 0.000010814 0.000004956 79 1 -0.000008231 -0.000008081 -0.000003039 80 8 -0.000036136 -0.000024677 0.000009594 81 1 0.000001762 0.000016008 0.000009461 82 6 -0.000021905 0.000026905 -0.000041103 83 8 -0.000001883 -0.000039695 0.000026092 84 8 0.000024706 -0.000027095 0.000022035 85 6 0.000000921 0.000033835 -0.000008423 86 1 -0.000001449 -0.000005064 -0.000000888 87 1 0.000000513 -0.000002097 -0.000001112 88 1 -0.000000021 -0.000006079 0.000002636 89 6 -0.000001746 0.000007848 0.000026392 90 1 -0.000004319 0.000003773 -0.000004276 91 1 -0.000000833 -0.000002697 -0.000003097 92 1 0.000005441 -0.000005527 -0.000004677 93 19 -0.000032120 0.000069138 -0.000186368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325679 RMS 0.000056890 Leave Link 716 at Thu Oct 23 15:03:09 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. Internal Forces: Max 0.000225728 RMS 0.000041651 Search for a local minimum. Step number 45 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .41651D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 44 45 DE= -6.88D-06 DEPred=-4.92D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 5.88D-02 DXNew= 2.4175D+00 1.7655D-01 Trust test= 1.40D+00 RLast= 5.88D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 ITU= 1 0 1 1 0 -1 1 0 1 1 1 1 1 1 1 0 0 -1 -1 0 ITU= -1 1 0 1 0 Eigenvalues --- 0.00051 0.00147 0.00227 0.00245 0.00297 Eigenvalues --- 0.00394 0.00490 0.00560 0.00580 0.00604 Eigenvalues --- 0.00798 0.00875 0.00982 0.01077 0.01123 Eigenvalues --- 0.01199 0.01341 0.01368 0.01417 0.01459 Eigenvalues --- 0.01493 0.01498 0.01503 0.01508 0.01521 Eigenvalues --- 0.01559 0.01569 0.01624 0.01656 0.01700 Eigenvalues --- 0.01716 0.01795 0.01846 0.01981 0.02103 Eigenvalues --- 0.02207 0.02232 0.02237 0.02264 0.02332 Eigenvalues --- 0.02421 0.02472 0.02747 0.02777 0.02844 Eigenvalues --- 0.03103 0.03271 0.03304 0.03532 0.03740 Eigenvalues --- 0.03865 0.03991 0.04088 0.04261 0.04339 Eigenvalues --- 0.04378 0.04514 0.04541 0.04595 0.04659 Eigenvalues --- 0.04730 0.04811 0.04900 0.04990 0.05021 Eigenvalues --- 0.05034 0.05104 0.05187 0.05251 0.05268 Eigenvalues --- 0.05322 0.05406 0.05475 0.05614 0.05908 Eigenvalues --- 0.05947 0.05999 0.06041 0.06159 0.06267 Eigenvalues --- 0.06344 0.06530 0.06569 0.06618 0.06756 Eigenvalues --- 0.06782 0.06837 0.07039 0.07067 0.07122 Eigenvalues --- 0.07196 0.07299 0.07382 0.07434 0.07546 Eigenvalues --- 0.07860 0.07966 0.08199 0.08263 0.08315 Eigenvalues --- 0.08487 0.08557 0.08891 0.09184 0.09559 Eigenvalues --- 0.10096 0.10289 0.10330 0.10360 0.10398 Eigenvalues --- 0.10499 0.10755 0.10787 0.10809 0.10843 Eigenvalues --- 0.10984 0.11103 0.11527 0.12021 0.12149 Eigenvalues --- 0.12818 0.13084 0.13698 0.14144 0.14969 Eigenvalues --- 0.15415 0.15448 0.15839 0.15899 0.15937 Eigenvalues --- 0.15969 0.15992 0.15994 0.15999 0.16000 Eigenvalues --- 0.16003 0.16009 0.16022 0.16024 0.16029 Eigenvalues --- 0.16040 0.16066 0.16195 0.16208 0.16470 Eigenvalues --- 0.16779 0.17047 0.17262 0.17872 0.17981 Eigenvalues --- 0.18517 0.18769 0.19026 0.19356 0.19461 Eigenvalues --- 0.19864 0.20100 0.20130 0.20447 0.21355 Eigenvalues --- 0.21778 0.22039 0.23109 0.23810 0.23931 Eigenvalues --- 0.24337 0.24560 0.24636 0.24919 0.24998 Eigenvalues --- 0.25028 0.25196 0.25401 0.25463 0.25696 Eigenvalues --- 0.25892 0.26091 0.26199 0.26437 0.26623 Eigenvalues --- 0.26904 0.27029 0.27213 0.27318 0.27548 Eigenvalues --- 0.27718 0.28676 0.28991 0.29065 0.29809 Eigenvalues --- 0.30351 0.30708 0.30969 0.31028 0.31203 Eigenvalues --- 0.31300 0.31442 0.31468 0.31486 0.31560 Eigenvalues --- 0.31608 0.31634 0.31651 0.31745 0.31799 Eigenvalues --- 0.31861 0.31905 0.31942 0.32100 0.32173 Eigenvalues --- 0.32700 0.33953 0.34135 0.34226 0.34233 Eigenvalues --- 0.34240 0.34242 0.34246 0.34268 0.34380 Eigenvalues --- 0.34453 0.34458 0.34460 0.35310 0.37034 Eigenvalues --- 0.37865 0.38523 0.39205 0.39676 0.39900 Eigenvalues --- 0.40582 0.41034 0.41089 0.42008 0.42207 Eigenvalues --- 0.42843 0.43244 0.43380 0.43521 0.43589 Eigenvalues --- 0.43937 0.44133 0.44239 0.44700 0.44838 Eigenvalues --- 0.45367 0.45708 0.46020 0.46503 0.47307 Eigenvalues --- 0.49053 0.51664 0.52453 0.53102 0.54226 Eigenvalues --- 0.55420 0.56128 0.57193 0.57738 0.58035 Eigenvalues --- 0.58067 0.58118 0.58178 0.58205 0.59563 Eigenvalues --- 0.68871 0.76382 0.91239 0.96929 0.98162 Eigenvalues --- 0.98882 1.16224 2.85093 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-1.26992612D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.31D-05 SmlDif= 1.00D-05 RMS Error= 0.9049287182D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.30048 -0.06180 -0.36717 -0.04668 0.17517 Iteration 1 RMS(Cart)= 0.00208766 RMS(Int)= 0.00001227 Iteration 2 RMS(Cart)= 0.00000628 RMS(Int)= 0.00001154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001154 ITry= 1 IFail=0 DXMaxC= 1.53D-02 DCOld= 1.00D+10 DXMaxT= 1.44D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53708 0.00002 -0.00009 0.00005 -0.00004 2.53704 R2 2.57348 0.00007 0.00017 -0.00010 0.00008 2.57355 R3 2.83777 0.00005 0.00027 0.00003 0.00030 2.83806 R4 2.88936 0.00008 -0.00014 0.00015 0.00001 2.88937 R5 2.06252 0.00000 -0.00001 0.00002 0.00001 2.06254 R6 2.74267 0.00008 0.00032 -0.00004 0.00028 2.74295 R7 2.62402 0.00005 -0.00022 0.00001 -0.00021 2.62381 R8 2.89171 -0.00002 0.00001 0.00005 0.00005 2.89176 R9 2.07458 -0.00001 0.00003 -0.00002 0.00001 2.07459 R10 2.67185 -0.00002 0.00000 -0.00005 -0.00005 2.67180 R11 2.85032 -0.00011 0.00004 -0.00007 -0.00003 2.85029 R12 2.07642 -0.00001 -0.00003 0.00000 -0.00004 2.07638 R13 2.70177 0.00010 0.00007 0.00015 0.00022 2.70199 R14 2.04883 -0.00002 0.00010 -0.00004 0.00006 2.04889 R15 2.71349 0.00013 -0.00018 0.00004 -0.00015 2.71334 R16 1.83595 -0.00002 -0.00002 -0.00001 -0.00003 1.83592 R17 1.83320 0.00001 -0.00001 0.00002 0.00001 1.83321 R18 2.52341 -0.00003 -0.00024 0.00003 -0.00021 2.52321 R19 2.30738 -0.00004 -0.00004 0.00003 -0.00002 2.30737 R20 2.73019 -0.00009 -0.00016 -0.00012 -0.00029 2.72991 R21 2.06457 0.00000 0.00005 0.00000 0.00005 2.06461 R22 2.06165 0.00000 0.00001 0.00000 0.00001 2.06166 R23 2.06146 0.00001 -0.00002 0.00003 0.00001 2.06147 R24 2.96038 0.00008 -0.00037 0.00012 -0.00024 2.96014 R25 2.07028 0.00000 -0.00002 0.00001 -0.00001 2.07027 R26 2.68004 -0.00004 0.00041 -0.00018 0.00024 2.68028 R27 2.90050 0.00005 -0.00016 0.00006 -0.00009 2.90041 R28 2.91840 0.00007 0.00010 0.00015 0.00024 2.91864 R29 2.06796 0.00002 0.00005 0.00005 0.00010 2.06806 R30 2.69746 -0.00016 -0.00034 -0.00020 -0.00054 2.69692 R31 2.65131 -0.00001 0.00043 -0.00012 0.00032 2.65163 R32 2.92303 0.00002 0.00011 -0.00004 0.00007 2.92309 R33 2.07720 0.00000 0.00003 0.00000 0.00004 2.07724 R34 2.67296 -0.00012 -0.00027 -0.00010 -0.00037 2.67259 R35 2.90138 0.00004 0.00009 0.00001 0.00010 2.90148 R36 2.08124 0.00001 0.00003 0.00003 0.00006 2.08130 R37 2.67102 -0.00008 -0.00003 -0.00014 -0.00017 2.67085 R38 2.06258 0.00000 0.00001 0.00000 0.00002 2.06259 R39 5.64231 0.00000 -0.00004 0.00089 0.00085 5.64316 R40 2.72369 0.00005 0.00007 -0.00001 0.00005 2.72374 R41 5.69148 -0.00005 0.00189 0.00168 0.00356 5.69505 R42 1.85376 -0.00001 0.00008 -0.00002 0.00006 1.85383 R43 1.83604 -0.00002 0.00005 -0.00002 0.00003 1.83608 R44 2.51287 -0.00001 -0.00003 -0.00003 -0.00006 2.51282 R45 2.30074 0.00010 -0.00001 0.00006 0.00005 2.30079 R46 2.73118 0.00001 -0.00002 0.00002 -0.00001 2.73117 R47 5.14310 -0.00006 -0.00235 -0.00142 -0.00378 5.13933 R48 2.90915 0.00004 0.00004 0.00004 0.00009 2.90923 R49 2.07424 0.00000 0.00005 -0.00002 0.00003 2.07427 R50 2.70090 -0.00018 -0.00024 -0.00014 -0.00038 2.70052 R51 2.88160 -0.00004 0.00002 -0.00006 -0.00003 2.88157 R52 2.89679 0.00000 0.00016 -0.00002 0.00014 2.89693 R53 2.07112 0.00000 0.00000 -0.00001 -0.00001 2.07111 R54 2.72880 0.00006 -0.00004 0.00017 0.00013 2.72893 R55 2.63910 -0.00011 -0.00008 -0.00002 -0.00010 2.63900 R56 2.93049 0.00002 -0.00006 0.00010 0.00004 2.93053 R57 2.07863 0.00000 0.00002 -0.00001 0.00001 2.07864 R58 2.68056 0.00003 -0.00018 0.00008 -0.00010 2.68047 R59 2.91980 0.00001 -0.00021 0.00006 -0.00015 2.91965 R60 2.07475 0.00002 -0.00003 0.00002 -0.00001 2.07474 R61 2.69745 -0.00005 0.00029 -0.00013 0.00016 2.69761 R62 2.05807 0.00000 0.00000 0.00001 0.00001 2.05808 R63 2.72220 0.00001 -0.00023 0.00004 -0.00019 2.72201 R64 1.83934 -0.00001 -0.00001 0.00000 -0.00001 1.83934 R65 1.83478 -0.00001 0.00000 -0.00001 -0.00001 1.83477 R66 2.55463 -0.00011 0.00011 -0.00018 -0.00007 2.55457 R67 2.27957 0.00006 -0.00001 0.00005 0.00003 2.27960 R68 2.73762 0.00002 -0.00003 0.00001 -0.00002 2.73760 R69 5.44779 0.00000 0.00096 0.00071 0.00164 5.44944 R70 2.06139 0.00000 0.00003 0.00004 0.00007 2.06145 R71 2.06362 0.00001 -0.00007 0.00003 -0.00010 2.06352 R72 2.05964 0.00000 0.00000 -0.00001 -0.00001 2.05963 R73 7.39297 0.00003 0.00224 0.00842 0.01070 7.40367 R74 2.89132 -0.00002 0.00005 -0.00002 0.00003 2.89135 R75 2.08135 0.00001 -0.00004 0.00001 -0.00002 2.08133 R76 2.68815 0.00003 0.00010 -0.00002 0.00008 2.68823 R77 2.89124 0.00001 -0.00003 0.00000 -0.00004 2.89120 R78 2.91027 0.00001 0.00006 0.00002 0.00008 2.91035 R79 2.06829 0.00001 0.00000 0.00001 0.00001 2.06830 R80 2.67534 -0.00001 -0.00004 -0.00001 -0.00005 2.67528 R81 2.67279 -0.00003 -0.00004 -0.00002 -0.00006 2.67273 R82 2.91178 0.00000 -0.00008 0.00002 -0.00006 2.91173 R83 2.07019 0.00001 -0.00002 0.00001 -0.00001 2.07018 R84 2.66349 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1.00831 D287 -1.15487 -0.00001 -0.00184 -0.00005 -0.00189 -1.15675 D288 3.08112 0.00000 -0.00190 -0.00008 -0.00198 3.07914 D289 3.09771 -0.00001 -0.00012 0.00007 -0.00005 3.09765 D290 0.00624 0.00001 -0.00016 0.00009 -0.00007 0.00616 D291 1.07356 0.00000 -0.00039 -0.00018 -0.00057 1.07299 D292 -3.12520 0.00000 -0.00035 -0.00017 -0.00052 -3.12572 D293 -1.03585 -0.00001 -0.00036 -0.00019 -0.00055 -1.03640 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.015285 0.001800 NO RMS Displacement 0.002087 0.001200 NO Predicted change in Energy=-2.350328D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 15:03:09 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 -3.582529 -0.518523 1.776981 2 6 0 -4.419153 -0.906303 -0.443815 3 6 0 -5.772981 -1.190695 0.207402 4 6 0 -5.557638 -1.999177 1.488677 5 6 0 -4.467737 -1.369546 2.319747 6 1 0 -6.356544 -1.798328 -0.496484 7 1 0 -6.500921 -1.990859 2.052105 8 1 0 -4.397090 -1.618323 3.372681 9 1 0 -3.933241 -1.849254 -0.700696 10 8 0 -3.552355 -0.172551 0.460139 11 8 0 -4.636052 -0.083116 -1.540694 12 8 0 -6.433513 0.009275 0.557779 13 1 0 -6.498018 0.536268 -0.255846 14 8 0 -5.224559 -3.322849 1.062801 15 1 0 -5.103719 -3.879825 1.847821 16 6 0 -2.430439 0.112092 2.505359 17 8 0 -2.549690 0.487772 3.781081 18 8 0 -1.355336 0.267095 1.947702 19 6 0 -3.803765 0.755267 4.446382 20 1 0 -4.067147 -0.091801 5.084163 21 1 0 -3.620883 1.632629 5.068500 22 1 0 -4.604382 0.953222 3.732345 23 6 0 -2.722696 1.029276 -2.754300 24 6 0 -1.234025 -0.588030 -1.771492 25 6 0 -1.910064 -1.834401 -2.383819 26 6 0 -3.184734 -1.409999 -3.150498 27 6 0 -3.827060 -0.081295 -2.726931 28 1 0 -2.754941 1.482541 -3.751151 29 1 0 -2.181809 -2.497926 -1.550636 30 1 0 -2.827510 -1.222383 -4.175299 31 1 0 -4.558720 0.175987 -3.494917 32 1 0 -1.695086 -0.394585 -0.798020 33 8 0 -1.394679 0.550568 -2.616797 34 8 0 0.133756 -0.705209 -1.481029 35 8 0 -1.132997 -2.544382 -3.328420 36 1 0 -0.396530 -2.979281 -2.847955 37 8 0 -4.185630 -2.407829 -3.140161 38 1 0 -3.800654 -3.202329 -3.545857 39 6 0 -2.982097 2.163970 -1.753854 40 8 0 -4.129782 2.778473 -2.024729 41 8 0 -2.211528 2.494341 -0.870990 42 6 0 2.015773 0.434196 -2.476069 43 6 0 2.819168 -0.563810 -0.392539 44 6 0 3.134089 -1.743204 -1.319856 45 6 0 1.994040 -2.027044 -2.332084 46 6 0 1.090600 -0.793744 -2.555306 47 1 0 2.890205 0.242667 -3.111316 48 1 0 3.272032 -2.620978 -0.671463 49 1 0 2.486718 -2.249906 -3.287595 50 1 0 0.588247 -0.843097 -3.520353 51 1 0 2.001822 -0.835708 0.285105 52 8 0 2.431096 0.620847 -1.121497 53 8 0 3.973630 -0.255636 0.330271 54 8 0 4.300928 -1.473097 -2.079795 55 1 0 4.973438 -1.143260 -1.458250 56 8 0 1.170665 -3.118868 -1.922493 57 1 0 1.693950 -3.934662 -1.980271 58 6 0 1.380052 1.700949 -3.038554 59 8 0 1.250731 2.696897 -2.133691 60 8 0 1.072467 1.790213 -4.201572 61 6 0 0.754268 3.947593 -2.670293 62 1 0 1.332351 4.233780 -3.550022 63 1 0 -0.298642 3.843319 -2.940297 64 1 0 0.879107 4.676786 -1.869917 65 6 0 5.001792 -0.467403 2.487368 66 6 0 6.278999 1.520833 2.250038 67 6 0 5.158963 2.249362 1.484110 68 6 0 3.789017 1.648933 1.854059 69 6 0 3.818258 0.116384 1.713124 70 1 0 4.838218 -0.269499 3.558413 71 1 0 5.330456 2.088977 0.414075 72 1 0 3.563209 1.895323 2.896848 73 1 0 2.888332 -0.317653 2.097672 74 1 0 7.258928 1.815949 1.862010 75 8 0 6.230640 0.117113 2.072732 76 8 0 6.129558 1.899757 3.604463 77 1 0 6.931814 1.646655 4.088951 78 8 0 5.229384 3.640646 1.698523 79 1 0 5.336103 3.766705 2.657416 80 8 0 2.729134 2.210635 1.084878 81 1 0 2.939258 2.052822 0.143993 82 6 0 5.066215 -1.986870 2.320513 83 8 0 6.292385 -2.466304 2.524943 84 8 0 4.084768 -2.662740 2.082284 85 6 0 6.427106 -3.900953 2.441929 86 1 0 6.157438 -4.248713 1.441833 87 1 0 7.476900 -4.103444 2.649866 88 1 0 5.783268 -4.385876 3.179349 89 6 0 -4.503131 3.872277 -1.156960 90 1 0 -3.731958 4.645546 -1.169657 91 1 0 -5.438629 4.254765 -1.562394 92 1 0 -4.643067 3.505911 -0.137369 93 19 0 0.103650 1.710074 0.321143 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0768457 0.0336567 0.0324018 Leave Link 202 at Thu Oct 23 15:03:10 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 9233.9200786336 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 15:03:10 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= 1.02D-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= 818 820 822 828 829 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 15:03:12 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 15:03:13 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_input0817-190058/Gau-87268.chk" B after Tr= -0.000129 0.000123 0.000071 Rot= 1.000000 0.000018 0.000002 0.000017 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 15:03:15 2014, MaxMem= 1048576000 cpu: 18.3 (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= 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= -3496.10089865892 DIIS: error= 1.41D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10089865892 IErMin= 1 ErrMin= 1.41D-04 ErrMax= 1.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-05 BMatP= 1.96D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.900 Goal= None Shift= 0.000 RMSDP=8.80D-06 MaxDP=9.02D-04 OVMax= 9.83D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.80D-06 CP: 1.00D+00 E= -3496.10093685193 Delta-E= -0.000038193011 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10093685193 IErMin= 2 ErrMin= 1.24D-05 ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-07 BMatP= 1.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.665D-01 0.107D+01 Coeff: -0.665D-01 0.107D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=1.18D-04 DE=-3.82D-05 OVMax= 1.43D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.53D-06 CP: 1.00D+00 1.08D+00 E= -3496.10093705622 Delta-E= -0.000000204285 Rises=F Damp=F DIIS: error= 9.64D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.10093705622 IErMin= 3 ErrMin= 9.64D-06 ErrMax= 9.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-07 BMatP= 3.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.481D-01 0.603D+00 0.445D+00 Coeff: -0.481D-01 0.603D+00 0.445D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=8.32D-07 MaxDP=5.63D-05 DE=-2.04D-07 OVMax= 1.38D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.47D-07 CP: 1.00D+00 1.09D+00 5.47D-01 E= -3496.10093736738 Delta-E= -0.000000311162 Rises=F Damp=F DIIS: error= 3.93D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10093736738 IErMin= 4 ErrMin= 3.93D-06 ErrMax= 3.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-08 BMatP= 3.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-01 0.194D+00 0.242D+00 0.582D+00 Coeff: -0.170D-01 0.194D+00 0.242D+00 0.582D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.29D-07 MaxDP=2.32D-05 DE=-3.11D-07 OVMax= 4.73D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.81D-07 CP: 1.00D+00 1.09D+00 5.73D-01 7.04D-01 E= -3496.10093738677 Delta-E= -0.000000019387 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10093738677 IErMin= 5 ErrMin= 1.94D-06 ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-09 BMatP= 3.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-02 0.650D-01 0.113D+00 0.385D+00 0.442D+00 Coeff: -0.620D-02 0.650D-01 0.113D+00 0.385D+00 0.442D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.58D-08 MaxDP=8.89D-06 DE=-1.94D-08 OVMax= 1.65D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.40D-08 CP: 1.00D+00 1.09D+00 5.85D-01 7.74D-01 6.11D-01 E= -3496.10093739284 Delta-E= -0.000000006072 Rises=F Damp=F DIIS: error= 2.89D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10093739284 IErMin= 6 ErrMin= 2.89D-07 ErrMax= 2.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-10 BMatP= 7.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.635D-03 0.382D-02 0.229D-01 0.112D+00 0.221D+00 0.641D+00 Coeff: -0.635D-03 0.382D-02 0.229D-01 0.112D+00 0.221D+00 0.641D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.61D-08 MaxDP=2.05D-06 DE=-6.07D-09 OVMax= 3.29D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.66D-08 CP: 1.00D+00 1.09D+00 5.90D-01 7.85D-01 6.45D-01 CP: 6.89D-01 E= -3496.10093739270 Delta-E= 0.000000000138 Rises=F Damp=F DIIS: error= 8.43D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -3496.10093739284 IErMin= 7 ErrMin= 8.43D-08 ErrMax= 8.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-11 BMatP= 3.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.286D-03-0.491D-02 0.896D-03 0.218D-01 0.753D-01 0.352D+00 Coeff-Com: 0.555D+00 Coeff: 0.286D-03-0.491D-02 0.896D-03 0.218D-01 0.753D-01 0.352D+00 Coeff: 0.555D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.22D-09 MaxDP=6.69D-07 DE= 1.38D-10 OVMax= 9.34D-07 SCF Done: E(RB3LYP) = -3496.10093739 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0075 KE= 3.470076562475D+03 PE=-2.664031114331D+04 EE= 1.044021356481D+04 Leave Link 502 at Thu Oct 23 15:06:36 2014, MaxMem= 1048576000 cpu: 1602.9 (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 15:06:37 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 15:06:37 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 15:08:06 2014, MaxMem= 1048576000 cpu: 708.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.69152451D-01 1.26740224D-02 1.74095660D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074178 0.000032068 -0.000118978 2 6 0.000150144 -0.000069803 -0.000059664 3 6 -0.000050589 0.000002932 0.000001455 4 6 0.000014208 0.000069324 0.000063333 5 6 -0.000063404 -0.000051630 0.000019184 6 1 0.000001767 0.000003060 0.000008056 7 1 0.000005799 -0.000015803 0.000007788 8 1 0.000003934 -0.000009804 -0.000035104 9 1 -0.000011929 -0.000009212 -0.000011753 10 8 -0.000042736 -0.000034958 0.000045470 11 8 -0.000184299 0.000114402 0.000054894 12 8 0.000013859 0.000001690 -0.000016479 13 1 -0.000002727 -0.000015047 0.000008424 14 8 -0.000020795 -0.000056012 -0.000060378 15 1 0.000013107 0.000008534 0.000004976 16 6 -0.000146787 0.000074430 -0.000021532 17 8 0.000032863 0.000016722 0.000024255 18 8 0.000032579 -0.000048508 0.000070362 19 6 0.000016358 -0.000054105 0.000005843 20 1 -0.000016567 0.000026355 0.000008144 21 1 0.000016421 -0.000016230 0.000002706 22 1 -0.000000938 -0.000000717 -0.000018048 23 6 0.000264761 -0.000110463 0.000009502 24 6 0.000196957 0.000192184 0.000100291 25 6 -0.000025345 -0.000009891 -0.000024616 26 6 -0.000067945 -0.000048065 -0.000016985 27 6 -0.000010925 -0.000074802 0.000005575 28 1 -0.000007990 0.000009406 0.000005952 29 1 0.000011291 0.000015170 0.000011441 30 1 0.000016726 -0.000004393 -0.000004152 31 1 -0.000008751 0.000015316 0.000015047 32 1 -0.000068947 -0.000105898 0.000012464 33 8 -0.000059477 0.000014285 -0.000041204 34 8 -0.000082777 0.000054280 -0.000031705 35 8 0.000028299 0.000041584 0.000011815 36 1 -0.000033663 -0.000010646 -0.000002228 37 8 0.000068604 -0.000023933 0.000016490 38 1 -0.000026644 0.000034177 -0.000032142 39 6 0.000018709 0.000009425 -0.000105317 40 8 0.000002799 0.000013469 0.000005669 41 8 -0.000090967 0.000047280 0.000235726 42 6 0.000071600 0.000029654 0.000101922 43 6 0.000104272 -0.000135846 0.000037846 44 6 -0.000052101 0.000020620 0.000054003 45 6 -0.000079311 -0.000073190 0.000028875 46 6 0.000015027 -0.000042552 -0.000050465 47 1 -0.000001620 -0.000009699 -0.000009410 48 1 0.000003056 0.000000594 -0.000004394 49 1 0.000015338 0.000010228 -0.000013575 50 1 -0.000007962 -0.000016555 0.000004544 51 1 -0.000009193 0.000028683 0.000002580 52 8 -0.000051072 0.000079814 -0.000069152 53 8 -0.000032066 0.000052188 -0.000089489 54 8 0.000041145 0.000014933 -0.000046024 55 1 -0.000022318 -0.000003673 0.000003119 56 8 0.000063966 0.000042043 -0.000010071 57 1 -0.000013659 0.000006493 -0.000012456 58 6 0.000032652 0.000099084 0.000082383 59 8 0.000097207 -0.000131053 -0.000052927 60 8 -0.000026510 -0.000003983 -0.000024391 61 6 -0.000033088 -0.000007541 0.000069922 62 1 0.000008636 0.000015631 0.000011463 63 1 0.000007625 0.000020459 -0.000099660 64 1 -0.000002621 -0.000011643 0.000016660 65 6 -0.000029442 0.000005034 -0.000023795 66 6 -0.000005686 0.000022753 0.000014209 67 6 0.000007226 -0.000011981 0.000013026 68 6 -0.000019294 0.000023409 -0.000011011 69 6 -0.000017819 -0.000039319 0.000083843 70 1 0.000001712 0.000012180 0.000010632 71 1 -0.000001540 0.000000826 -0.000009181 72 1 -0.000004324 -0.000004669 0.000012318 73 1 -0.000000718 0.000000206 -0.000006412 74 1 0.000001674 -0.000001650 0.000000198 75 8 0.000007817 -0.000004002 0.000002960 76 8 0.000013468 -0.000016827 -0.000003983 77 1 -0.000004246 -0.000009776 0.000009085 78 8 -0.000007663 0.000006360 0.000007988 79 1 -0.000002076 -0.000009884 -0.000005161 80 8 -0.000006889 0.000008853 0.000013963 81 1 -0.000006932 0.000001301 -0.000014516 82 6 0.000002250 0.000024569 -0.000031471 83 8 -0.000022015 -0.000004752 0.000022937 84 8 0.000016958 -0.000032126 0.000012566 85 6 0.000005253 -0.000012301 -0.000007712 86 1 -0.000000067 0.000000263 0.000000030 87 1 -0.000000743 0.000000463 -0.000001483 88 1 0.000000746 -0.000001073 0.000001335 89 6 -0.000004256 0.000005948 0.000024814 90 1 -0.000000582 0.000001097 -0.000002124 91 1 -0.000000288 -0.000003483 -0.000003572 92 1 0.000003817 0.000002307 -0.000001056 93 19 -0.000014508 0.000025420 -0.000194302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264761 RMS 0.000050741 Leave Link 716 at Thu Oct 23 15:08:06 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183684 RMS 0.000032583 Search for a local minimum. Step number 46 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .32583D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 45 46 DE= -3.53D-06 DEPred=-2.35D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 3.23D-02 DXNew= 2.4175D+00 9.6930D-02 Trust test= 1.50D+00 RLast= 3.23D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 ITU= 1 1 0 1 1 0 -1 1 0 1 1 1 1 1 1 1 0 0 -1 -1 ITU= 0 -1 1 0 1 0 Eigenvalues --- 0.00049 0.00151 0.00224 0.00247 0.00291 Eigenvalues --- 0.00386 0.00464 0.00536 0.00562 0.00612 Eigenvalues --- 0.00809 0.00870 0.00958 0.01080 0.01090 Eigenvalues --- 0.01205 0.01323 0.01357 0.01418 0.01446 Eigenvalues --- 0.01475 0.01497 0.01502 0.01508 0.01519 Eigenvalues --- 0.01545 0.01569 0.01636 0.01667 0.01713 Eigenvalues --- 0.01721 0.01782 0.01844 0.01997 0.02114 Eigenvalues --- 0.02195 0.02237 0.02245 0.02284 0.02327 Eigenvalues --- 0.02429 0.02484 0.02712 0.02756 0.02851 Eigenvalues --- 0.03121 0.03275 0.03282 0.03545 0.03702 Eigenvalues --- 0.03864 0.03994 0.04097 0.04240 0.04339 Eigenvalues --- 0.04380 0.04506 0.04543 0.04570 0.04639 Eigenvalues --- 0.04695 0.04789 0.04897 0.04989 0.04996 Eigenvalues --- 0.05034 0.05080 0.05202 0.05256 0.05278 Eigenvalues --- 0.05327 0.05380 0.05476 0.05613 0.05902 Eigenvalues --- 0.05936 0.05988 0.06044 0.06159 0.06273 Eigenvalues --- 0.06344 0.06535 0.06563 0.06617 0.06754 Eigenvalues --- 0.06786 0.06823 0.07017 0.07067 0.07126 Eigenvalues --- 0.07188 0.07299 0.07384 0.07442 0.07480 Eigenvalues --- 0.07850 0.07971 0.08204 0.08254 0.08323 Eigenvalues --- 0.08470 0.08533 0.08903 0.09178 0.09520 Eigenvalues --- 0.10066 0.10289 0.10329 0.10345 0.10361 Eigenvalues --- 0.10499 0.10747 0.10787 0.10810 0.10841 Eigenvalues --- 0.10960 0.11105 0.11527 0.12008 0.12058 Eigenvalues --- 0.12604 0.13066 0.13679 0.14164 0.14904 Eigenvalues --- 0.15340 0.15480 0.15860 0.15896 0.15942 Eigenvalues --- 0.15972 0.15992 0.15994 0.15999 0.16001 Eigenvalues --- 0.16001 0.16009 0.16022 0.16028 0.16032 Eigenvalues --- 0.16037 0.16071 0.16208 0.16214 0.16523 Eigenvalues --- 0.16779 0.17060 0.17226 0.17913 0.18009 Eigenvalues --- 0.18524 0.18771 0.19177 0.19329 0.19525 Eigenvalues --- 0.19868 0.20080 0.20131 0.20451 0.21301 Eigenvalues --- 0.21828 0.22090 0.23071 0.23932 0.23939 Eigenvalues --- 0.24299 0.24538 0.24617 0.24924 0.24998 Eigenvalues --- 0.25043 0.25217 0.25376 0.25552 0.25712 Eigenvalues --- 0.25894 0.26037 0.26203 0.26392 0.26622 Eigenvalues --- 0.26971 0.27018 0.27091 0.27278 0.27530 Eigenvalues --- 0.27669 0.28872 0.28985 0.29075 0.29936 Eigenvalues --- 0.30321 0.30745 0.30952 0.31030 0.31203 Eigenvalues --- 0.31298 0.31436 0.31470 0.31487 0.31561 Eigenvalues --- 0.31600 0.31637 0.31657 0.31744 0.31802 Eigenvalues --- 0.31861 0.31909 0.31951 0.32100 0.32153 Eigenvalues --- 0.32588 0.33957 0.34136 0.34228 0.34233 Eigenvalues --- 0.34240 0.34242 0.34246 0.34288 0.34380 Eigenvalues --- 0.34456 0.34460 0.34464 0.34935 0.36968 Eigenvalues --- 0.37767 0.38689 0.39207 0.39635 0.40013 Eigenvalues --- 0.40473 0.40991 0.41750 0.42043 0.42153 Eigenvalues --- 0.42834 0.43232 0.43383 0.43538 0.43702 Eigenvalues --- 0.43803 0.44096 0.44213 0.44710 0.44783 Eigenvalues --- 0.45308 0.45700 0.45966 0.46433 0.47567 Eigenvalues --- 0.48806 0.51921 0.52469 0.53109 0.54209 Eigenvalues --- 0.55417 0.56133 0.57208 0.57740 0.58035 Eigenvalues --- 0.58068 0.58118 0.58180 0.58205 0.60403 Eigenvalues --- 0.68557 0.76556 0.91221 0.96937 0.98177 Eigenvalues --- 0.98839 1.15033 2.74266 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-1.00322931D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.69D-05 SmlDif= 1.00D-05 RMS Error= 0.8932514082D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.82149 -0.55029 -0.61231 0.33454 0.00658 Iteration 1 RMS(Cart)= 0.00275037 RMS(Int)= 0.00000786 Iteration 2 RMS(Cart)= 0.00000967 RMS(Int)= 0.00000352 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000352 ITry= 1 IFail=0 DXMaxC= 2.35D-02 DCOld= 1.00D+10 DXMaxT= 1.44D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53704 0.00004 -0.00001 0.00002 0.00001 2.53706 R2 2.57355 0.00000 0.00003 -0.00009 -0.00006 2.57349 R3 2.83806 0.00001 0.00032 -0.00004 0.00027 2.83834 R4 2.88937 0.00007 0.00004 0.00005 0.00009 2.88946 R5 2.06254 0.00000 -0.00002 0.00002 0.00000 2.06254 R6 2.74295 0.00002 0.00026 -0.00006 0.00020 2.74314 R7 2.62381 0.00005 -0.00014 -0.00006 -0.00020 2.62361 R8 2.89176 -0.00002 0.00006 0.00000 0.00006 2.89182 R9 2.07459 -0.00001 -0.00001 -0.00001 -0.00002 2.07457 R10 2.67180 -0.00002 -0.00007 0.00000 -0.00007 2.67173 R11 2.85029 -0.00008 -0.00008 -0.00003 -0.00011 2.85018 R12 2.07638 0.00000 -0.00005 0.00000 -0.00004 2.07634 R13 2.70199 0.00005 0.00030 0.00003 0.00033 2.70232 R14 2.04889 -0.00003 0.00004 -0.00002 0.00002 2.04891 R15 2.71334 0.00011 -0.00004 0.00001 -0.00003 2.71331 R16 1.83592 -0.00002 -0.00003 0.00000 -0.00003 1.83589 R17 1.83321 0.00000 0.00002 0.00001 0.00002 1.83324 R18 2.52321 0.00002 -0.00021 0.00004 -0.00017 2.52303 R19 2.30737 -0.00001 -0.00001 0.00001 0.00000 2.30737 R20 2.72991 -0.00002 -0.00032 -0.00001 -0.00032 2.72958 R21 2.06461 -0.00002 0.00004 -0.00002 0.00002 2.06464 R22 2.06166 0.00000 0.00001 -0.00001 0.00000 2.06166 R23 2.06147 0.00001 0.00001 0.00002 0.00003 2.06150 R24 2.96014 0.00014 0.00000 0.00023 0.00023 2.96037 R25 2.07027 0.00000 -0.00003 0.00000 -0.00003 2.07023 R26 2.68028 -0.00008 0.00007 -0.00001 0.00006 2.68034 R27 2.90041 0.00008 -0.00001 0.00007 0.00006 2.90047 R28 2.91864 0.00004 0.00029 0.00013 0.00042 2.91906 R29 2.06806 0.00000 0.00007 -0.00003 0.00004 2.06810 R30 2.69692 -0.00005 -0.00064 0.00016 -0.00048 2.69644 R31 2.65163 -0.00008 0.00024 -0.00009 0.00015 2.65178 R32 2.92309 0.00001 0.00015 -0.00005 0.00010 2.92319 R33 2.07724 0.00000 0.00003 -0.00003 0.00000 2.07724 R34 2.67259 -0.00003 -0.00039 0.00001 -0.00038 2.67222 R35 2.90148 0.00001 0.00010 -0.00006 0.00005 2.90153 R36 2.08130 0.00001 0.00004 0.00000 0.00005 2.08134 R37 2.67085 -0.00003 -0.00019 0.00002 -0.00017 2.67068 R38 2.06259 0.00000 0.00000 -0.00002 -0.00002 2.06258 R39 5.64316 0.00000 -0.00110 0.00055 -0.00055 5.64261 R40 2.72374 0.00003 0.00018 -0.00005 0.00012 2.72386 R41 5.69505 -0.00006 0.00004 0.00119 0.00122 5.69627 R42 1.85383 -0.00002 0.00005 -0.00002 0.00003 1.85386 R43 1.83608 -0.00003 0.00001 -0.00001 0.00000 1.83608 R44 2.51282 0.00000 -0.00007 -0.00003 -0.00010 2.51272 R45 2.30079 0.00005 0.00011 -0.00004 0.00007 2.30086 R46 2.73117 0.00001 0.00002 0.00001 0.00003 2.73120 R47 5.13933 -0.00004 -0.00471 -0.00048 -0.00518 5.13414 R48 2.90923 0.00005 0.00015 0.00006 0.00021 2.90944 R49 2.07427 0.00001 0.00004 0.00001 0.00006 2.07433 R50 2.70052 -0.00010 -0.00050 -0.00004 -0.00054 2.69998 R51 2.88157 -0.00002 -0.00006 0.00002 -0.00004 2.88153 R52 2.89693 -0.00002 0.00008 -0.00003 0.00004 2.89698 R53 2.07111 0.00000 -0.00002 -0.00001 -0.00003 2.07109 R54 2.72893 0.00003 0.00020 0.00004 0.00024 2.72917 R55 2.63900 -0.00009 -0.00020 -0.00001 -0.00021 2.63879 R56 2.93053 0.00001 0.00004 -0.00004 0.00001 2.93053 R57 2.07864 0.00000 0.00001 -0.00001 0.00000 2.07863 R58 2.68047 0.00004 -0.00008 0.00006 -0.00001 2.68045 R59 2.91965 0.00000 -0.00021 0.00005 -0.00017 2.91948 R60 2.07474 0.00002 0.00000 0.00000 0.00000 2.07475 R61 2.69761 -0.00007 0.00011 -0.00004 0.00007 2.69767 R62 2.05808 0.00000 0.00000 -0.00002 -0.00002 2.05806 R63 2.72201 0.00004 -0.00015 0.00007 -0.00008 2.72193 R64 1.83934 -0.00002 -0.00001 0.00000 -0.00001 1.83932 R65 1.83477 -0.00001 -0.00001 0.00000 -0.00001 1.83476 R66 2.55457 -0.00010 -0.00018 -0.00008 -0.00026 2.55430 R67 2.27960 0.00003 0.00005 0.00001 0.00006 2.27966 R68 2.73760 0.00001 0.00004 0.00000 0.00004 2.73764 R69 5.44944 -0.00001 0.00274 -0.00041 0.00232 5.45175 R70 2.06145 0.00000 0.00004 0.00003 0.00007 2.06153 R71 2.06352 0.00002 -0.00008 0.00004 -0.00005 2.06347 R72 2.05963 0.00000 -0.00001 -0.00001 -0.00002 2.05962 R73 7.40367 0.00003 0.00581 0.00729 0.01312 7.41678 R74 2.89135 -0.00001 -0.00003 -0.00006 -0.00009 2.89126 R75 2.08133 0.00001 -0.00002 0.00001 -0.00001 2.08131 R76 2.68823 0.00001 0.00012 -0.00001 0.00011 2.68834 R77 2.89120 0.00002 -0.00002 -0.00001 -0.00003 2.89117 R78 2.91035 0.00001 0.00008 -0.00003 0.00005 2.91040 R79 2.06830 0.00000 0.00001 0.00000 0.00000 2.06830 R80 2.67528 0.00000 -0.00005 0.00001 -0.00004 2.67524 R81 2.67273 -0.00001 -0.00008 0.00000 -0.00008 2.67266 R82 2.91173 0.00000 -0.00002 -0.00001 -0.00003 2.91169 R83 2.07018 0.00001 -0.00001 0.00000 0.00000 2.07018 R84 2.66351 0.00000 0.00002 0.00000 0.00003 2.66354 R85 2.90884 0.00002 0.00009 0.00001 0.00010 2.90894 R86 2.06932 0.00001 -0.00001 0.00001 0.00000 2.06932 R87 2.69278 0.00002 0.00002 0.00002 0.00005 2.69282 R88 2.07098 0.00000 0.00001 -0.00001 0.00000 2.07098 R89 1.83450 0.00000 -0.00001 0.00000 -0.00001 1.83449 R90 1.83873 -0.00001 0.00001 0.00000 0.00000 1.83873 R91 1.84606 0.00002 -0.00003 0.00003 0.00000 1.84606 R92 2.51777 -0.00001 0.00007 -0.00002 0.00004 2.51781 R93 2.29646 0.00000 -0.00004 0.00001 -0.00003 2.29642 R94 2.72753 0.00001 -0.00013 0.00002 -0.00011 2.72743 R95 2.06478 0.00000 0.00001 0.00000 0.00001 2.06479 R96 2.05825 0.00000 0.00001 0.00000 0.00001 2.05825 R97 2.06445 0.00000 0.00002 0.00000 0.00002 2.06447 R98 2.06388 0.00000 0.00000 0.00001 0.00000 2.06389 R99 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R100 2.06437 0.00000 -0.00002 0.00000 -0.00002 2.06434 A1 2.17312 0.00000 0.00005 -0.00004 0.00001 2.17313 A2 2.18449 -0.00013 -0.00028 0.00007 -0.00021 2.18429 A3 1.92334 0.00012 0.00020 -0.00002 0.00018 1.92353 A4 1.91107 0.00000 -0.00032 0.00010 -0.00023 1.91084 A5 1.93643 -0.00002 -0.00021 -0.00005 -0.00026 1.93617 A6 1.88433 -0.00012 0.00014 -0.00008 0.00006 1.88440 A7 1.89383 0.00002 -0.00006 0.00012 0.00006 1.89389 A8 1.97777 0.00002 0.00038 -0.00002 0.00036 1.97813 A9 1.86040 0.00010 0.00008 -0.00007 0.00000 1.86040 A10 1.90740 0.00002 -0.00023 -0.00005 -0.00029 1.90711 A11 1.87605 0.00000 -0.00004 0.00006 0.00001 1.87606 A12 1.94051 -0.00001 0.00013 -0.00001 0.00013 1.94064 A13 1.89570 -0.00002 0.00004 -0.00005 -0.00001 1.89570 A14 1.88247 0.00001 0.00004 0.00006 0.00010 1.88257 A15 1.96093 0.00000 0.00005 -0.00001 0.00004 1.96097 A16 1.92036 -0.00001 0.00002 0.00008 0.00010 1.92046 A17 1.88025 0.00002 0.00023 0.00000 0.00023 1.88048 A18 1.84678 -0.00003 -0.00014 -0.00008 -0.00022 1.84656 A19 1.91202 -0.00001 0.00020 -0.00005 0.00015 1.91217 A20 1.96301 0.00003 -0.00011 0.00008 -0.00003 1.96298 A21 1.93877 -0.00001 -0.00018 -0.00005 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1.00831 0.00000 -0.00242 0.00043 -0.00198 1.00633 D287 -1.15675 0.00000 -0.00230 0.00045 -0.00185 -1.15860 D288 3.07914 0.00000 -0.00237 0.00042 -0.00195 3.07719 D289 3.09765 0.00000 -0.00004 -0.00010 -0.00014 3.09751 D290 0.00616 0.00001 0.00005 0.00007 0.00012 0.00628 D291 1.07299 0.00000 -0.00062 -0.00021 -0.00083 1.07216 D292 -3.12572 0.00000 -0.00056 -0.00020 -0.00077 -3.12649 D293 -1.03640 0.00000 -0.00059 -0.00021 -0.00080 -1.03720 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.023519 0.001800 NO RMS Displacement 0.002750 0.001200 NO Predicted change in Energy=-2.245544D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 15:08:06 2014, MaxMem= 1048576000 cpu: 3.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -3.583528 -0.518141 1.775728 2 6 0 -4.420446 -0.905171 -0.444737 3 6 0 -5.774124 -1.190750 0.206383 4 6 0 -5.557824 -1.999908 1.487107 5 6 0 -4.467716 -1.370547 2.318004 6 1 0 -6.357312 -1.798416 -0.497769 7 1 0 -6.500784 -1.992667 2.051043 8 1 0 -4.396137 -1.620427 3.370624 9 1 0 -3.933594 -1.847839 -0.700889 10 8 0 -3.554768 -0.170142 0.459422 11 8 0 -4.637906 -0.082557 -1.541799 12 8 0 -6.435460 0.008500 0.557557 13 1 0 -6.501966 0.535294 -0.256015 14 8 0 -5.224410 -3.323267 1.059943 15 1 0 -5.101196 -3.880250 1.844605 16 6 0 -2.430917 0.111701 2.504249 17 8 0 -2.549969 0.488291 3.779625 18 8 0 -1.355593 0.265328 1.946637 19 6 0 -3.803781 0.753509 4.445960 20 1 0 -4.065886 -0.094515 5.083016 21 1 0 -3.621513 1.630348 5.068996 22 1 0 -4.605154 0.951442 3.732740 23 6 0 -2.722638 1.031256 -2.752175 24 6 0 -1.233782 -0.586718 -1.770989 25 6 0 -1.910340 -1.832819 -2.383851 26 6 0 -3.184416 -1.407598 -3.151170 27 6 0 -3.827206 -0.079330 -2.726844 28 1 0 -2.754469 1.486188 -3.748261 29 1 0 -2.182947 -2.496114 -1.550765 30 1 0 -2.826151 -1.218682 -4.175394 31 1 0 -4.558034 0.178685 -3.495364 32 1 0 -1.694571 -0.394076 -0.797205 33 8 0 -1.394630 0.552234 -2.615354 34 8 0 0.134074 -0.704619 -1.480790 35 8 0 -1.133542 -2.543303 -3.327996 36 1 0 -0.397373 -2.978580 -2.847380 37 8 0 -4.185089 -2.405543 -3.143004 38 1 0 -3.799167 -3.199865 -3.548156 39 6 0 -2.982288 2.164700 -1.750331 40 8 0 -4.130104 2.779191 -2.020430 41 8 0 -2.211865 2.494153 -0.866943 42 6 0 2.017154 0.432715 -2.476462 43 6 0 2.818936 -0.564624 -0.392192 44 6 0 3.133060 -1.744841 -1.318768 45 6 0 1.993183 -2.028262 -2.331311 46 6 0 1.090744 -0.794461 -2.555201 47 1 0 2.891346 0.239825 -3.111678 48 1 0 3.269962 -2.622417 -0.669888 49 1 0 2.486218 -2.251536 -3.286544 50 1 0 0.588269 -0.843873 -3.520170 51 1 0 2.000982 -0.835101 0.285265 52 8 0 2.432300 0.619992 -1.122226 53 8 0 3.973377 -0.257093 0.330708 54 8 0 4.300321 -1.476053 -2.078514 55 1 0 4.972907 -1.146481 -1.456921 56 8 0 1.169196 -3.119723 -1.921860 57 1 0 1.691601 -3.935962 -1.981224 58 6 0 1.382680 1.699647 -3.039897 59 8 0 1.252683 2.695544 -2.135284 60 8 0 1.075820 1.788895 -4.203139 61 6 0 0.757482 3.946398 -2.672743 62 1 0 1.342760 4.236667 -3.546406 63 1 0 -0.292597 3.840264 -2.952743 64 1 0 0.873439 4.673632 -1.869266 65 6 0 5.002091 -0.466589 2.487490 66 6 0 6.278729 1.521704 2.247446 67 6 0 5.158063 2.249106 1.481317 68 6 0 3.788539 1.648803 1.852951 69 6 0 3.818097 0.116097 1.713214 70 1 0 4.839039 -0.267551 3.558399 71 1 0 5.328927 2.087452 0.411374 72 1 0 3.563639 1.896026 2.895740 73 1 0 2.888430 -0.317925 2.098404 74 1 0 7.258330 1.816729 1.858519 75 8 0 6.230611 0.117822 2.071547 76 8 0 6.129923 1.902000 3.601514 77 1 0 6.932860 1.650523 4.085709 78 8 0 5.228346 3.640682 1.693968 79 1 0 5.335252 3.767922 2.652685 80 8 0 2.727832 2.209607 1.084203 81 1 0 2.937942 2.052665 0.143169 82 6 0 5.066800 -1.986198 2.322189 83 8 0 6.293080 -2.465195 2.527138 84 8 0 4.085452 -2.662506 2.084891 85 6 0 6.428029 -3.899858 2.445775 86 1 0 6.157596 -4.248972 1.446353 87 1 0 7.478026 -4.101926 2.653120 88 1 0 5.784904 -4.384043 3.184319 89 6 0 -4.504174 3.871272 -1.150777 90 1 0 -3.733977 4.645525 -1.162948 91 1 0 -5.440431 4.253187 -1.554997 92 1 0 -4.642900 3.503156 -0.131665 93 19 0 0.102908 1.711776 0.320957 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0768594 0.0336547 0.0324005 Leave Link 202 at Thu Oct 23 15:08:06 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 9233.9540964386 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 15:08:06 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= 1.02D-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= 818 820 822 828 829 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 15:08:09 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 15:08:09 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_input0817-190058/Gau-87268.chk" B after Tr= -0.000170 0.000219 -0.000177 Rot= 1.000000 0.000021 0.000005 0.000020 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= -3495.87265285225 Leave Link 401 at Thu Oct 23 15:08:29 2014, MaxMem= 1048576000 cpu: 154.7 (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= 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= -3496.10089379083 DIIS: error= 1.83D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10089379083 IErMin= 1 ErrMin= 1.83D-04 ErrMax= 1.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-05 BMatP= 2.35D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.900 Goal= None Shift= 0.000 RMSDP=9.42D-06 MaxDP=1.17D-03 OVMax= 1.26D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 9.42D-06 CP: 1.00D+00 E= -3496.10094032935 Delta-E= -0.000046538529 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10094032935 IErMin= 2 ErrMin= 1.73D-05 ErrMax= 1.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-07 BMatP= 2.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.715D-01 0.107D+01 Coeff: -0.715D-01 0.107D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.78D-06 MaxDP=1.54D-04 DE=-4.65D-05 OVMax= 2.19D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.61D-06 CP: 1.00D+00 1.08D+00 E= -3496.10094053983 Delta-E= -0.000000210477 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.10094053983 IErMin= 3 ErrMin= 1.08D-05 ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-07 BMatP= 3.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.511D-01 0.635D+00 0.416D+00 Coeff: -0.511D-01 0.635D+00 0.416D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.03D-07 MaxDP=8.16D-05 DE=-2.10D-07 OVMax= 2.01D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.02D-07 CP: 1.00D+00 1.09D+00 5.40D-01 E= -3496.10094092463 Delta-E= -0.000000384804 Rises=F Damp=F DIIS: error= 3.45D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10094092463 IErMin= 4 ErrMin= 3.45D-06 ErrMax= 3.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-08 BMatP= 3.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-01 0.213D+00 0.235D+00 0.570D+00 Coeff: -0.188D-01 0.213D+00 0.235D+00 0.570D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.56D-07 MaxDP=2.90D-05 DE=-3.85D-07 OVMax= 5.59D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.01D-07 CP: 1.00D+00 1.09D+00 5.63D-01 6.96D-01 E= -3496.10094094881 Delta-E= -0.000000024178 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10094094881 IErMin= 5 ErrMin= 1.53D-06 ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-09 BMatP= 3.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.604D-02 0.626D-01 0.103D+00 0.371D+00 0.470D+00 Coeff: -0.604D-02 0.626D-01 0.103D+00 0.371D+00 0.470D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=1.08D-05 DE=-2.42D-08 OVMax= 1.65D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.82D-08 CP: 1.00D+00 1.09D+00 5.76D-01 7.64D-01 6.47D-01 E= -3496.10094095442 Delta-E= -0.000000005604 Rises=F Damp=F DIIS: error= 3.19D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10094095442 IErMin= 6 ErrMin= 3.19D-07 ErrMax= 3.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-10 BMatP= 8.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.555D-03 0.296D-02 0.210D-01 0.109D+00 0.226D+00 0.641D+00 Coeff: -0.555D-03 0.296D-02 0.210D-01 0.109D+00 0.226D+00 0.641D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.76D-08 MaxDP=2.53D-06 DE=-5.60D-09 OVMax= 4.16D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.74D-08 CP: 1.00D+00 1.09D+00 5.80D-01 7.77D-01 6.77D-01 CP: 6.84D-01 E= -3496.10094095476 Delta-E= -0.000000000342 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10094095476 IErMin= 7 ErrMin= 1.33D-07 ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-11 BMatP= 3.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-03-0.453D-02 0.208D-02 0.256D-01 0.819D-01 0.362D+00 Coeff-Com: 0.533D+00 Coeff: 0.259D-03-0.453D-02 0.208D-02 0.256D-01 0.819D-01 0.362D+00 Coeff: 0.533D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.75D-09 MaxDP=1.01D-06 DE=-3.42D-10 OVMax= 1.30D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.34D-09 CP: 1.00D+00 1.09D+00 5.81D-01 7.78D-01 6.84D-01 CP: 7.31D-01 6.21D-01 E= -3496.10094095517 Delta-E= -0.000000000413 Rises=F Damp=F DIIS: error= 7.97D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.10094095517 IErMin= 8 ErrMin= 7.97D-08 ErrMax= 7.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-12 BMatP= 6.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-03-0.303D-02-0.649D-03 0.512D-02 0.277D-01 0.156D+00 Coeff-Com: 0.321D+00 0.493D+00 Coeff: 0.206D-03-0.303D-02-0.649D-03 0.512D-02 0.277D-01 0.156D+00 Coeff: 0.321D+00 0.493D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.40D-09 MaxDP=4.01D-07 DE=-4.13D-10 OVMax= 6.61D-07 SCF Done: E(RB3LYP) = -3496.10094096 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0075 KE= 3.470077028335D+03 PE=-2.664037917448D+04 EE= 1.044024710875D+04 Leave Link 502 at Thu Oct 23 15:12:13 2014, MaxMem= 1048576000 cpu: 1785.4 (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 15:12:14 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 15:12:14 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 15:13:42 2014, MaxMem= 1048576000 cpu: 706.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.67735713D-01 1.87841638D-02 1.74301909D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085716 0.000049813 -0.000056407 2 6 0.000090632 -0.000014485 0.000004164 3 6 -0.000025091 -0.000013780 0.000009284 4 6 0.000020784 -0.000017991 -0.000000202 5 6 -0.000058160 -0.000019245 0.000036971 6 1 -0.000003150 -0.000002313 0.000009154 7 1 -0.000003045 0.000003161 0.000012441 8 1 0.000005055 -0.000023887 -0.000035431 9 1 0.000011984 0.000000949 -0.000034139 10 8 -0.000012258 -0.000105567 0.000026873 11 8 -0.000129723 0.000095609 0.000027238 12 8 -0.000000665 0.000007874 -0.000009010 13 1 0.000010462 -0.000009129 0.000004581 14 8 -0.000025962 0.000009249 -0.000015774 15 1 0.000008971 0.000002682 -0.000005734 16 6 -0.000168883 0.000038680 -0.000109329 17 8 0.000093609 -0.000008988 0.000044854 18 8 0.000044806 -0.000001324 0.000046588 19 6 -0.000064996 -0.000018596 0.000037748 20 1 -0.000009718 0.000020480 0.000000221 21 1 0.000019408 -0.000015632 -0.000001815 22 1 0.000006871 -0.000005428 -0.000020403 23 6 0.000246579 -0.000069449 0.000024653 24 6 0.000174497 -0.000038077 0.000178309 25 6 -0.000108341 0.000084044 0.000059486 26 6 -0.000006852 -0.000017748 -0.000017900 27 6 -0.000024801 -0.000081236 -0.000027799 28 1 -0.000030176 -0.000015327 -0.000015441 29 1 0.000016803 0.000009455 0.000009890 30 1 0.000013773 -0.000016632 -0.000005879 31 1 0.000000440 0.000021916 0.000004476 32 1 -0.000062818 -0.000079735 0.000008922 33 8 -0.000027481 0.000140086 -0.000088181 34 8 -0.000137818 0.000082905 -0.000084479 35 8 0.000088549 -0.000006621 -0.000067983 36 1 -0.000045342 -0.000013829 0.000003360 37 8 0.000047626 -0.000032237 0.000044696 38 1 -0.000022519 0.000038299 -0.000038870 39 6 0.000060851 -0.000006380 -0.000050231 40 8 -0.000006960 0.000019305 0.000000925 41 8 -0.000143334 0.000044754 0.000168217 42 6 0.000011083 0.000009734 -0.000053712 43 6 0.000061642 -0.000095145 -0.000006243 44 6 -0.000066936 0.000021799 0.000065946 45 6 -0.000040835 -0.000094510 0.000017092 46 6 0.000005905 -0.000001227 0.000015190 47 1 0.000002013 0.000001655 0.000012571 48 1 0.000013569 0.000001608 -0.000007578 49 1 0.000002497 0.000004183 -0.000015464 50 1 -0.000006223 -0.000012419 -0.000003034 51 1 -0.000002805 0.000014973 0.000007385 52 8 -0.000009700 0.000046893 0.000046010 53 8 -0.000004859 0.000050533 -0.000082332 54 8 0.000058268 -0.000000508 -0.000034648 55 1 -0.000013473 0.000000560 0.000003629 56 8 0.000048333 0.000065262 -0.000026095 57 1 -0.000006959 0.000007042 0.000002146 58 6 -0.000029575 0.000018593 0.000041968 59 8 0.000077216 -0.000012091 0.000013276 60 8 0.000005458 -0.000000840 -0.000003164 61 6 -0.000012848 -0.000031789 0.000064981 62 1 0.000001504 0.000010194 0.000005783 63 1 0.000001180 0.000024043 -0.000089696 64 1 -0.000004114 -0.000005464 0.000011116 65 6 0.000001571 0.000015656 -0.000029777 66 6 -0.000013815 0.000030188 -0.000022543 67 6 0.000014028 -0.000001278 0.000020660 68 6 -0.000027998 -0.000006393 -0.000034651 69 6 -0.000014216 -0.000001346 0.000086272 70 1 0.000006808 0.000006869 0.000013398 71 1 -0.000003378 0.000003259 -0.000006086 72 1 -0.000015272 -0.000010235 0.000008530 73 1 -0.000003533 0.000001659 -0.000010962 74 1 0.000002882 -0.000004184 0.000003962 75 8 -0.000003756 -0.000029085 0.000023600 76 8 0.000013393 0.000002112 0.000013963 77 1 -0.000006588 -0.000021172 0.000008696 78 8 -0.000012042 -0.000000912 0.000013084 79 1 0.000001632 -0.000006082 -0.000005879 80 8 0.000007244 0.000040246 0.000023389 81 1 0.000004305 -0.000023626 -0.000008809 82 6 0.000009798 0.000018787 0.000004557 83 8 -0.000028830 0.000026219 0.000011559 84 8 0.000011873 -0.000041659 0.000001045 85 6 0.000006228 -0.000049032 -0.000009477 86 1 0.000001966 0.000004042 0.000000354 87 1 -0.000001303 0.000003719 -0.000001517 88 1 0.000000961 0.000003992 0.000000685 89 6 -0.000001465 0.000002589 0.000012342 90 1 0.000000654 0.000000360 0.000002387 91 1 0.000000307 -0.000002419 -0.000002980 92 1 0.000001829 0.000006009 0.000002535 93 19 0.000027056 -0.000026986 -0.000181513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246579 RMS 0.000046410 Leave Link 716 at Thu Oct 23 15:13:42 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 0.000121522 RMS 0.000024037 Search for a local minimum. Step number 47 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24037D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 45 46 47 DE= -3.56D-06 DEPred=-2.25D-06 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-02 DXNew= 2.4175D+00 1.1464D-01 Trust test= 1.59D+00 RLast= 3.82D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 ITU= 1 1 1 0 1 1 0 -1 1 0 1 1 1 1 1 1 1 0 0 -1 ITU= -1 0 -1 1 0 1 0 Eigenvalues --- 0.00049 0.00136 0.00222 0.00245 0.00287 Eigenvalues --- 0.00381 0.00445 0.00517 0.00563 0.00613 Eigenvalues --- 0.00827 0.00856 0.00921 0.01044 0.01096 Eigenvalues --- 0.01203 0.01276 0.01349 0.01421 0.01451 Eigenvalues --- 0.01476 0.01499 0.01503 0.01508 0.01519 Eigenvalues --- 0.01543 0.01569 0.01644 0.01669 0.01714 Eigenvalues --- 0.01755 0.01805 0.01843 0.02000 0.02113 Eigenvalues --- 0.02177 0.02238 0.02246 0.02312 0.02328 Eigenvalues --- 0.02444 0.02484 0.02593 0.02754 0.02863 Eigenvalues --- 0.03133 0.03257 0.03290 0.03511 0.03670 Eigenvalues --- 0.03863 0.03997 0.04084 0.04246 0.04339 Eigenvalues --- 0.04358 0.04493 0.04533 0.04549 0.04623 Eigenvalues --- 0.04689 0.04786 0.04893 0.04987 0.04997 Eigenvalues --- 0.05042 0.05089 0.05204 0.05257 0.05280 Eigenvalues --- 0.05338 0.05369 0.05480 0.05612 0.05886 Eigenvalues --- 0.05932 0.05988 0.06048 0.06171 0.06274 Eigenvalues --- 0.06343 0.06515 0.06554 0.06626 0.06749 Eigenvalues --- 0.06779 0.06809 0.07002 0.07066 0.07124 Eigenvalues --- 0.07194 0.07302 0.07376 0.07414 0.07439 Eigenvalues --- 0.07839 0.07980 0.08218 0.08255 0.08322 Eigenvalues --- 0.08444 0.08527 0.08868 0.09183 0.09382 Eigenvalues --- 0.09902 0.10264 0.10296 0.10332 0.10361 Eigenvalues --- 0.10504 0.10740 0.10786 0.10810 0.10841 Eigenvalues --- 0.10940 0.11109 0.11480 0.11919 0.12041 Eigenvalues --- 0.12494 0.13035 0.13671 0.14144 0.14831 Eigenvalues --- 0.15309 0.15462 0.15860 0.15894 0.15960 Eigenvalues --- 0.15974 0.15992 0.15995 0.15999 0.16001 Eigenvalues --- 0.16003 0.16014 0.16022 0.16028 0.16032 Eigenvalues --- 0.16041 0.16072 0.16208 0.16210 0.16477 Eigenvalues --- 0.16814 0.17052 0.17218 0.17882 0.17996 Eigenvalues --- 0.18539 0.18766 0.19038 0.19308 0.19522 Eigenvalues --- 0.19868 0.20069 0.20136 0.20625 0.21226 Eigenvalues --- 0.21791 0.22224 0.23063 0.23893 0.23946 Eigenvalues --- 0.24276 0.24443 0.24625 0.24887 0.24999 Eigenvalues --- 0.25036 0.25220 0.25276 0.25483 0.25736 Eigenvalues --- 0.25889 0.25989 0.26269 0.26345 0.26629 Eigenvalues --- 0.26801 0.27054 0.27096 0.27269 0.27531 Eigenvalues --- 0.27670 0.28776 0.29028 0.29130 0.29836 Eigenvalues --- 0.30256 0.30695 0.30966 0.31000 0.31203 Eigenvalues --- 0.31299 0.31436 0.31470 0.31491 0.31564 Eigenvalues --- 0.31603 0.31635 0.31659 0.31730 0.31802 Eigenvalues --- 0.31861 0.31907 0.31940 0.32100 0.32151 Eigenvalues --- 0.32696 0.33965 0.34136 0.34228 0.34229 Eigenvalues --- 0.34236 0.34241 0.34243 0.34246 0.34380 Eigenvalues --- 0.34450 0.34457 0.34460 0.35020 0.36968 Eigenvalues --- 0.37727 0.38940 0.39290 0.39495 0.39990 Eigenvalues --- 0.40546 0.40964 0.41942 0.41995 0.42578 Eigenvalues --- 0.43057 0.43299 0.43385 0.43522 0.43613 Eigenvalues --- 0.43881 0.44064 0.44191 0.44758 0.45010 Eigenvalues --- 0.45506 0.45718 0.45981 0.46563 0.47857 Eigenvalues --- 0.48669 0.51956 0.52484 0.53104 0.54189 Eigenvalues --- 0.55427 0.56141 0.57217 0.57741 0.58035 Eigenvalues --- 0.58070 0.58120 0.58182 0.58207 0.59793 Eigenvalues --- 0.68212 0.76590 0.91413 0.96951 0.98163 Eigenvalues --- 0.98825 1.13932 2.72157 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-7.52487635D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.11D-05 SmlDif= 1.00D-05 RMS Error= 0.8212057647D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.74103 -0.45133 -0.55928 0.19696 0.07263 Iteration 1 RMS(Cart)= 0.00289298 RMS(Int)= 0.00000709 Iteration 2 RMS(Cart)= 0.00001046 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000268 ITry= 1 IFail=0 DXMaxC= 2.47D-02 DCOld= 1.00D+10 DXMaxT= 1.44D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53706 0.00005 0.00006 0.00002 0.00008 2.53713 R2 2.57349 -0.00003 -0.00014 -0.00001 -0.00015 2.57335 R3 2.83834 -0.00004 0.00017 -0.00004 0.00013 2.83847 R4 2.88946 0.00004 0.00018 -0.00001 0.00017 2.88963 R5 2.06254 0.00001 0.00001 -0.00001 0.00001 2.06255 R6 2.74314 -0.00003 0.00008 -0.00001 0.00008 2.74322 R7 2.62361 0.00005 -0.00009 0.00005 -0.00005 2.62356 R8 2.89182 -0.00001 0.00007 -0.00003 0.00004 2.89186 R9 2.07457 -0.00001 -0.00003 0.00000 -0.00003 2.07454 R10 2.67173 0.00000 -0.00007 -0.00001 -0.00008 2.67165 R11 2.85018 -0.00003 -0.00014 0.00000 -0.00014 2.85004 R12 2.07634 0.00001 -0.00003 0.00002 -0.00001 2.07633 R13 2.70232 -0.00002 0.00033 -0.00006 0.00027 2.70258 R14 2.04891 -0.00003 -0.00002 -0.00002 -0.00004 2.04887 R15 2.71331 0.00007 0.00005 0.00003 0.00008 2.71339 R16 1.83589 -0.00001 -0.00003 0.00000 -0.00003 1.83586 R17 1.83324 0.00000 0.00003 0.00000 0.00002 1.83326 R18 2.52303 0.00006 -0.00006 0.00004 -0.00003 2.52301 R19 2.30737 0.00002 0.00001 0.00003 0.00004 2.30741 R20 2.72958 0.00004 -0.00026 0.00006 -0.00020 2.72939 R21 2.06464 -0.00002 0.00001 -0.00001 -0.00001 2.06463 R22 2.06166 -0.00001 0.00001 -0.00002 -0.00001 2.06165 R23 2.06150 0.00001 0.00004 0.00000 0.00004 2.06154 R24 2.96037 0.00010 0.00030 0.00006 0.00035 2.96073 R25 2.07023 0.00001 -0.00002 0.00003 0.00001 2.07024 R26 2.68034 -0.00008 -0.00012 -0.00010 -0.00021 2.68013 R27 2.90047 0.00006 0.00012 0.00002 0.00013 2.90060 R28 2.91906 0.00000 0.00040 0.00001 0.00041 2.91947 R29 2.06810 -0.00001 0.00006 -0.00003 0.00003 2.06813 R30 2.69644 0.00008 -0.00036 0.00016 -0.00021 2.69624 R31 2.65178 -0.00012 -0.00004 -0.00020 -0.00024 2.65154 R32 2.92319 -0.00003 0.00006 -0.00012 -0.00005 2.92314 R33 2.07724 0.00000 -0.00001 0.00000 -0.00001 2.07723 R34 2.67222 0.00007 -0.00029 0.00015 -0.00015 2.67207 R35 2.90153 -0.00001 0.00003 -0.00002 0.00001 2.90154 R36 2.08134 0.00000 0.00004 0.00000 0.00004 2.08138 R37 2.67068 -0.00002 -0.00020 -0.00001 -0.00021 2.67047 R38 2.06258 0.00000 -0.00002 0.00000 -0.00002 2.06256 R39 5.64261 -0.00001 -0.00163 0.00034 -0.00129 5.64131 R40 2.72386 0.00001 0.00016 -0.00004 0.00012 2.72398 R41 5.69627 -0.00006 -0.00156 0.00105 -0.00051 5.69576 R42 1.85386 -0.00003 0.00000 -0.00001 -0.00001 1.85385 R43 1.83608 -0.00002 -0.00002 -0.00001 -0.00003 1.83605 R44 2.51272 0.00001 -0.00008 0.00001 -0.00007 2.51265 R45 2.30086 0.00000 0.00011 -0.00001 0.00010 2.30096 R46 2.73120 0.00001 0.00004 0.00001 0.00005 2.73125 R47 5.13414 0.00000 -0.00401 -0.00053 -0.00455 5.12960 R48 2.90944 0.00002 0.00016 -0.00003 0.00013 2.90957 R49 2.07433 -0.00001 0.00003 -0.00002 0.00001 2.07434 R50 2.69998 0.00002 -0.00049 0.00009 -0.00040 2.69958 R51 2.88153 -0.00002 -0.00005 -0.00006 -0.00010 2.88142 R52 2.89698 -0.00001 -0.00003 -0.00002 -0.00005 2.89692 R53 2.07109 0.00000 -0.00002 -0.00001 -0.00003 2.07106 R54 2.72917 0.00001 0.00031 0.00004 0.00034 2.72951 R55 2.63879 -0.00003 -0.00022 0.00002 -0.00020 2.63859 R56 2.93053 0.00003 0.00006 0.00008 0.00014 2.93067 R57 2.07863 0.00000 -0.00001 -0.00001 -0.00002 2.07861 R58 2.68045 0.00005 0.00007 0.00005 0.00012 2.68058 R59 2.91948 0.00002 -0.00005 -0.00001 -0.00007 2.91942 R60 2.07475 0.00001 0.00003 0.00000 0.00003 2.07478 R61 2.69767 -0.00008 -0.00007 -0.00005 -0.00012 2.69755 R62 2.05806 0.00001 -0.00003 0.00001 -0.00001 2.05804 R63 2.72193 0.00005 0.00001 0.00006 0.00007 2.72200 R64 1.83932 -0.00001 -0.00001 0.00000 -0.00001 1.83932 R65 1.83476 -0.00001 -0.00001 -0.00001 -0.00001 1.83475 R66 2.55430 -0.00003 -0.00031 0.00003 -0.00028 2.55402 R67 2.27966 0.00000 0.00007 -0.00001 0.00007 2.27972 R68 2.73764 -0.00001 0.00009 -0.00004 0.00005 2.73769 R69 5.45175 -0.00003 0.00271 -0.00055 0.00216 5.45391 R70 2.06153 0.00000 0.00003 0.00004 0.00007 2.06160 R71 2.06347 0.00002 -0.00003 -0.00003 -0.00006 2.06340 R72 2.05962 0.00000 -0.00001 -0.00001 -0.00002 2.05960 R73 7.41678 0.00003 0.00499 0.00693 0.01193 7.42871 R74 2.89126 0.00002 -0.00014 0.00007 -0.00007 2.89119 R75 2.08131 0.00001 0.00000 0.00001 0.00002 2.08133 R76 2.68834 -0.00001 0.00010 -0.00005 0.00005 2.68838 R77 2.89117 0.00002 -0.00002 0.00004 0.00002 2.89119 R78 2.91040 0.00000 0.00004 0.00000 0.00004 2.91044 R79 2.06830 0.00000 0.00001 0.00000 0.00001 2.06831 R80 2.67524 0.00001 -0.00001 0.00001 0.00000 2.67524 R81 2.67266 0.00001 -0.00008 0.00003 -0.00005 2.67261 R82 2.91169 0.00001 0.00000 0.00005 0.00004 2.91174 R83 2.07018 0.00001 0.00001 0.00000 0.00001 2.07019 R84 2.66354 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0.00001 -0.00153 0.00056 -0.00097 1.00535 D287 -1.15860 0.00001 -0.00136 0.00046 -0.00090 -1.15951 D288 3.07719 0.00001 -0.00146 0.00053 -0.00093 3.07626 D289 3.09751 0.00000 -0.00005 0.00018 0.00013 3.09764 D290 0.00628 0.00000 0.00025 0.00004 0.00029 0.00657 D291 1.07216 0.00000 -0.00065 -0.00020 -0.00085 1.07131 D292 -3.12649 0.00000 -0.00061 -0.00020 -0.00081 -3.12730 D293 -1.03720 0.00000 -0.00064 -0.00021 -0.00086 -1.03806 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.024654 0.001800 NO RMS Displacement 0.002893 0.001200 NO Predicted change in Energy=-1.884343D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 15:13:43 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 -3.583157 -0.518839 1.774292 2 6 0 -4.421489 -0.904463 -0.445703 3 6 0 -5.774913 -1.190318 0.206029 4 6 0 -5.557645 -2.000478 1.485981 5 6 0 -4.466734 -1.372050 2.316398 6 1 0 -6.358643 -1.797441 -0.498117 7 1 0 -6.500033 -1.993735 2.050870 8 1 0 -4.394131 -1.623106 3.368647 9 1 0 -3.934654 -1.847096 -0.702027 10 8 0 -3.555710 -0.169422 0.458414 11 8 0 -4.639513 -0.081715 -1.542521 12 8 0 -6.435814 0.008738 0.558508 13 1 0 -6.503733 0.535686 -0.254827 14 8 0 -5.224929 -3.323642 1.057199 15 1 0 -5.099091 -3.880799 1.841336 16 6 0 -2.430042 0.110366 2.502710 17 8 0 -2.548354 0.486914 3.778153 18 8 0 -1.354746 0.263415 1.944837 19 6 0 -3.801679 0.750339 4.445888 20 1 0 -4.063406 -0.098952 5.081403 21 1 0 -3.619054 1.625824 5.070713 22 1 0 -4.603570 0.949789 3.733639 23 6 0 -2.722483 1.033618 -2.749620 24 6 0 -1.233476 -0.585373 -1.770464 25 6 0 -1.910561 -1.830851 -2.384550 26 6 0 -3.184257 -1.404813 -3.151993 27 6 0 -3.827320 -0.077016 -2.726591 28 1 0 -2.754020 1.490087 -3.745017 29 1 0 -2.183642 -2.494434 -1.551859 30 1 0 -2.825499 -1.214803 -4.175865 31 1 0 -4.557276 0.182173 -3.495531 32 1 0 -1.693944 -0.394315 -0.796199 33 8 0 -1.394521 0.554727 -2.613054 34 8 0 0.134371 -0.703941 -1.481105 35 8 0 -1.134007 -2.541241 -3.328852 36 1 0 -0.398706 -2.977925 -2.848199 37 8 0 -4.184591 -2.402954 -3.145220 38 1 0 -3.798632 -3.196376 -3.552054 39 6 0 -2.983137 2.165622 -1.746302 40 8 0 -4.130947 2.780099 -2.016273 41 8 0 -2.213225 2.494467 -0.862170 42 6 0 2.018374 0.431228 -2.477619 43 6 0 2.818733 -0.565216 -0.392379 44 6 0 3.131941 -1.746439 -1.317937 45 6 0 1.992240 -2.029532 -2.330883 46 6 0 1.090807 -0.795206 -2.555693 47 1 0 2.892415 0.236978 -3.112640 48 1 0 3.267722 -2.623677 -0.668385 49 1 0 2.485627 -2.253456 -3.285800 50 1 0 0.588147 -0.844914 -3.520542 51 1 0 2.000270 -0.834219 0.285025 52 8 0 2.433189 0.619241 -1.123608 53 8 0 3.973091 -0.257962 0.330570 54 8 0 4.299882 -1.479405 -2.077378 55 1 0 4.972456 -1.150002 -1.455686 56 8 0 1.167432 -3.120286 -1.921422 57 1 0 1.688901 -3.937050 -1.981664 58 6 0 1.384985 1.698175 -3.042090 59 8 0 1.254621 2.694241 -2.137941 60 8 0 1.078548 1.787083 -4.205508 61 6 0 0.759941 3.944945 -2.676306 62 1 0 1.351811 4.239282 -3.544195 63 1 0 -0.287289 3.836471 -2.965789 64 1 0 0.867073 4.670431 -1.870044 65 6 0 5.001555 -0.465630 2.487646 66 6 0 6.278138 1.522376 2.245347 67 6 0 5.157089 2.249091 1.479085 68 6 0 3.787693 1.648937 1.851527 69 6 0 3.817486 0.116101 1.712840 70 1 0 4.838839 -0.265094 3.558335 71 1 0 5.327641 2.086708 0.409197 72 1 0 3.563050 1.896818 2.894220 73 1 0 2.887839 -0.317847 2.098142 74 1 0 7.257545 1.817073 1.855671 75 8 0 6.229967 0.118342 2.070681 76 8 0 6.130024 1.903799 3.599147 77 1 0 6.933229 1.652815 4.083157 78 8 0 5.227242 3.640845 1.690697 79 1 0 5.334360 3.768794 2.649294 80 8 0 2.726751 2.209154 1.082697 81 1 0 2.937092 2.052354 0.141675 82 6 0 5.066673 -1.985465 2.324511 83 8 0 6.292943 -2.463731 2.531318 84 8 0 4.085817 -2.662537 2.087401 85 6 0 6.428582 -3.898426 2.451982 86 1 0 6.158480 -4.249110 1.453023 87 1 0 7.478632 -4.099723 2.659814 88 1 0 5.785564 -4.381874 3.191113 89 6 0 -4.505947 3.870796 -1.145242 90 1 0 -3.736641 4.645945 -1.156870 91 1 0 -5.442768 4.252087 -1.548744 92 1 0 -4.643864 3.501341 -0.126519 93 19 0 0.102253 1.713001 0.319437 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0768679 0.0336572 0.0324004 Leave Link 202 at Thu Oct 23 15:13:43 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9234.1376610227 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 15:13:43 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 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= 818 820 822 828 829 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 15:13:46 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 15:13:46 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_input0817-190058/Gau-87268.chk" B after Tr= -0.000102 0.000187 -0.000275 Rot= 1.000000 0.000014 0.000000 0.000016 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= -3495.87269474787 Leave Link 401 at Thu Oct 23 15:14:06 2014, MaxMem= 1048576000 cpu: 155.0 (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= 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= -3496.10090152942 DIIS: error= 1.77D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10090152942 IErMin= 1 ErrMin= 1.77D-04 ErrMax= 1.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-05 BMatP= 2.12D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.900 Goal= None Shift= 0.000 RMSDP=8.84D-06 MaxDP=1.11D-03 OVMax= 1.21D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.84D-06 CP: 1.00D+00 E= -3496.10094357007 Delta-E= -0.000042040649 Rises=F Damp=F DIIS: error= 1.71D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10094357007 IErMin= 2 ErrMin= 1.71D-05 ErrMax= 1.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-07 BMatP= 2.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.728D-01 0.107D+01 Coeff: -0.728D-01 0.107D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.61D-06 MaxDP=1.45D-04 DE=-4.20D-05 OVMax= 2.14D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.43D-06 CP: 1.00D+00 1.08D+00 E= -3496.10094379075 Delta-E= -0.000000220678 Rises=F Damp=F DIIS: error= 8.52D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.10094379075 IErMin= 3 ErrMin= 8.52D-06 ErrMax= 8.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-07 BMatP= 3.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.511D-01 0.630D+00 0.421D+00 Coeff: -0.511D-01 0.630D+00 0.421D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=8.13D-07 MaxDP=7.72D-05 DE=-2.21D-07 OVMax= 1.89D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.58D-07 CP: 1.00D+00 1.09D+00 5.34D-01 E= -3496.10094410057 Delta-E= -0.000000309818 Rises=F Damp=F DIIS: error= 2.58D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10094410057 IErMin= 4 ErrMin= 2.58D-06 ErrMax= 2.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 3.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-01 0.207D+00 0.225D+00 0.586D+00 Coeff: -0.182D-01 0.207D+00 0.225D+00 0.586D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.27D-07 MaxDP=2.60D-05 DE=-3.10D-07 OVMax= 6.38D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.81D-07 CP: 1.00D+00 1.10D+00 5.76D-01 7.33D-01 E= -3496.10094411539 Delta-E= -0.000000014821 Rises=F Damp=F DIIS: error= 1.79D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10094411539 IErMin= 5 ErrMin= 1.79D-06 ErrMax= 1.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-09 BMatP= 2.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.559D-02 0.573D-01 0.977D-01 0.399D+00 0.451D+00 Coeff: -0.559D-02 0.573D-01 0.977D-01 0.399D+00 0.451D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.78D-08 MaxDP=1.23D-05 DE=-1.48D-08 OVMax= 2.23D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.82D-08 CP: 1.00D+00 1.10D+00 5.82D-01 8.04D-01 6.07D-01 E= -3496.10094412124 Delta-E= -0.000000005852 Rises=F Damp=F DIIS: error= 3.56D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10094412124 IErMin= 6 ErrMin= 3.56D-07 ErrMax= 3.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-10 BMatP= 7.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.293D-03-0.174D-03 0.181D-01 0.118D+00 0.226D+00 0.638D+00 Coeff: -0.293D-03-0.174D-03 0.181D-01 0.118D+00 0.226D+00 0.638D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.67D-08 MaxDP=2.49D-06 DE=-5.85D-09 OVMax= 4.54D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.60D-08 CP: 1.00D+00 1.10D+00 5.86D-01 8.18D-01 6.41D-01 CP: 6.87D-01 E= -3496.10094412168 Delta-E= -0.000000000442 Rises=F Damp=F DIIS: error= 9.39D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10094412168 IErMin= 7 ErrMin= 9.39D-08 ErrMax= 9.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-11 BMatP= 3.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.328D-03-0.538D-02 0.162D-02 0.306D-01 0.877D-01 0.358D+00 Coeff-Com: 0.527D+00 Coeff: 0.328D-03-0.538D-02 0.162D-02 0.306D-01 0.877D-01 0.358D+00 Coeff: 0.527D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.05D-09 MaxDP=9.35D-07 DE=-4.42D-10 OVMax= 1.21D-06 SCF Done: E(RB3LYP) = -3496.10094412 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0075 KE= 3.470077249388D+03 PE=-2.664074627375D+04 EE= 1.044043041921D+04 Leave Link 502 at Thu Oct 23 15:17:26 2014, MaxMem= 1048576000 cpu: 1601.2 (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 15:17:27 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 15:17:27 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 15:18:56 2014, MaxMem= 1048576000 cpu: 709.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.68377279D-01 2.10414681D-02 1.74241271D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039562 0.000030960 0.000033527 2 6 0.000012691 0.000009324 0.000049074 3 6 0.000020282 -0.000022211 0.000009977 4 6 0.000023717 -0.000092883 -0.000058365 5 6 -0.000018909 0.000016261 0.000034242 6 1 -0.000005908 -0.000005846 0.000002916 7 1 -0.000010319 0.000015519 0.000005488 8 1 0.000003346 -0.000022469 -0.000016931 9 1 0.000026304 0.000008307 -0.000047647 10 8 0.000017594 -0.000106945 -0.000006571 11 8 -0.000050455 0.000040488 0.000003735 12 8 -0.000019593 0.000016545 -0.000002754 13 1 0.000012774 0.000002489 -0.000001424 14 8 -0.000025634 0.000065207 0.000028177 15 1 0.000002986 -0.000000936 -0.000015284 16 6 -0.000106699 0.000001977 -0.000138355 17 8 0.000109625 -0.000043904 0.000033621 18 8 0.000014497 0.000026784 0.000026772 19 6 -0.000115659 0.000024310 0.000046767 20 1 0.000001665 0.000003260 -0.000008101 21 1 0.000014366 -0.000008351 -0.000008477 22 1 0.000011149 -0.000012055 -0.000014012 23 6 0.000103072 -0.000029008 0.000041290 24 6 0.000131285 -0.000237075 0.000169943 25 6 -0.000122456 0.000161476 0.000109743 26 6 0.000039548 0.000013926 0.000008619 27 6 -0.000005287 -0.000043272 -0.000039110 28 1 -0.000029542 -0.000016453 -0.000014190 29 1 0.000010623 0.000005320 0.000000991 30 1 0.000007951 -0.000013063 0.000000915 31 1 -0.000005378 0.000013659 0.000007282 32 1 -0.000039081 -0.000038524 -0.000000107 33 8 0.000001457 0.000184868 -0.000116101 34 8 -0.000094457 0.000083492 -0.000057917 35 8 0.000111667 -0.000051797 -0.000104855 36 1 -0.000034715 0.000003652 0.000011347 37 8 -0.000016896 -0.000045919 0.000021023 38 1 -0.000015889 0.000020618 -0.000031743 39 6 0.000164692 0.000052982 -0.000047291 40 8 -0.000030685 0.000015835 0.000009932 41 8 -0.000214091 0.000006602 0.000095249 42 6 -0.000041454 -0.000025759 -0.000140569 43 6 -0.000025642 -0.000026574 -0.000053971 44 6 -0.000028391 0.000017859 0.000034224 45 6 0.000006201 -0.000061200 0.000005632 46 6 0.000002105 0.000021266 0.000069811 47 1 0.000014132 0.000010716 0.000022112 48 1 0.000005819 -0.000003753 -0.000005542 49 1 -0.000005588 0.000003932 -0.000008499 50 1 0.000001944 -0.000004279 -0.000006253 51 1 -0.000001663 -0.000001820 0.000004085 52 8 0.000058834 0.000002172 0.000144926 53 8 0.000016497 0.000028078 -0.000043109 54 8 0.000028792 -0.000004791 -0.000023125 55 1 -0.000008395 0.000002740 0.000003404 56 8 0.000005008 0.000029948 -0.000036327 57 1 0.000004539 0.000004594 0.000017136 58 6 -0.000069373 -0.000047489 -0.000013393 59 8 0.000034286 0.000104611 0.000072825 60 8 0.000029900 0.000005773 0.000023905 61 6 0.000018471 -0.000058837 0.000054392 62 1 -0.000002927 0.000009422 0.000001727 63 1 -0.000009363 0.000028040 -0.000077365 64 1 -0.000003918 0.000000769 0.000005504 65 6 0.000024314 0.000013234 -0.000019882 66 6 -0.000006106 0.000025149 -0.000036740 67 6 0.000007694 0.000011924 0.000024365 68 6 -0.000010229 -0.000026670 -0.000017807 69 6 -0.000002735 0.000018973 0.000064738 70 1 -0.000007202 -0.000001798 0.000007326 71 1 -0.000004766 0.000002184 -0.000000375 72 1 -0.000014092 -0.000010088 0.000006428 73 1 -0.000003405 -0.000000276 -0.000003562 74 1 -0.000000089 -0.000001789 0.000005058 75 8 -0.000007302 -0.000019944 0.000022276 76 8 0.000002102 0.000012417 0.000024116 77 1 -0.000008061 -0.000023023 0.000004686 78 8 -0.000009776 -0.000005981 0.000012240 79 1 0.000005209 -0.000004286 -0.000004401 80 8 0.000023474 0.000042062 0.000004755 81 1 -0.000004841 -0.000027855 -0.000002295 82 6 0.000009025 0.000000145 0.000010546 83 8 -0.000016638 0.000033121 0.000001510 84 8 -0.000000678 -0.000009692 -0.000011358 85 6 0.000001518 -0.000057294 -0.000003654 86 1 0.000001354 0.000006241 -0.000000197 87 1 -0.000001283 0.000005036 -0.000000938 88 1 0.000000722 0.000004567 -0.000001470 89 6 -0.000001301 -0.000004199 -0.000003088 90 1 0.000003087 -0.000001516 0.000005770 91 1 0.000000172 -0.000001293 -0.000000214 92 1 -0.000001603 0.000008932 0.000006938 93 19 0.000072423 -0.000056847 -0.000167700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237075 RMS 0.000048177 Leave Link 716 at Thu Oct 23 15:18:56 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 0.000158450 RMS 0.000020733 Search for a local minimum. Step number 48 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20733D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 45 46 47 48 DE= -3.17D-06 DEPred=-1.88D-06 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-02 DXNew= 2.4175D+00 1.1170D-01 Trust test= 1.68D+00 RLast= 3.72D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 ITU= 1 1 1 1 0 1 1 0 -1 1 0 1 1 1 1 1 1 1 0 0 ITU= -1 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00045 0.00135 0.00214 0.00239 0.00284 Eigenvalues --- 0.00365 0.00424 0.00510 0.00564 0.00626 Eigenvalues --- 0.00757 0.00835 0.00904 0.01036 0.01100 Eigenvalues --- 0.01187 0.01243 0.01349 0.01420 0.01456 Eigenvalues --- 0.01482 0.01501 0.01505 0.01508 0.01519 Eigenvalues --- 0.01548 0.01569 0.01647 0.01663 0.01707 Eigenvalues --- 0.01720 0.01840 0.01844 0.01973 0.02108 Eigenvalues --- 0.02168 0.02238 0.02240 0.02284 0.02314 Eigenvalues --- 0.02420 0.02486 0.02535 0.02760 0.02854 Eigenvalues --- 0.03137 0.03262 0.03297 0.03516 0.03652 Eigenvalues --- 0.03861 0.03992 0.04076 0.04267 0.04319 Eigenvalues --- 0.04341 0.04493 0.04530 0.04554 0.04628 Eigenvalues --- 0.04687 0.04789 0.04891 0.04982 0.05007 Eigenvalues --- 0.05049 0.05088 0.05214 0.05261 0.05269 Eigenvalues --- 0.05339 0.05357 0.05478 0.05615 0.05863 Eigenvalues --- 0.05930 0.05992 0.06052 0.06185 0.06269 Eigenvalues --- 0.06344 0.06436 0.06545 0.06636 0.06721 Eigenvalues --- 0.06785 0.06835 0.06981 0.07066 0.07117 Eigenvalues --- 0.07200 0.07304 0.07368 0.07383 0.07444 Eigenvalues --- 0.07825 0.07933 0.08206 0.08224 0.08306 Eigenvalues --- 0.08426 0.08514 0.08758 0.09194 0.09346 Eigenvalues --- 0.09809 0.10273 0.10290 0.10331 0.10361 Eigenvalues --- 0.10517 0.10736 0.10786 0.10809 0.10840 Eigenvalues --- 0.10923 0.11121 0.11415 0.11898 0.12044 Eigenvalues --- 0.12571 0.12996 0.13668 0.14139 0.14832 Eigenvalues --- 0.15358 0.15447 0.15851 0.15896 0.15964 Eigenvalues --- 0.15971 0.15993 0.15996 0.15997 0.16001 Eigenvalues --- 0.16006 0.16014 0.16023 0.16030 0.16031 Eigenvalues --- 0.16048 0.16091 0.16197 0.16210 0.16442 Eigenvalues --- 0.16708 0.17045 0.17247 0.17812 0.17989 Eigenvalues --- 0.18563 0.18755 0.18896 0.19315 0.19515 Eigenvalues --- 0.19878 0.20107 0.20132 0.20596 0.21128 Eigenvalues --- 0.21767 0.22297 0.23186 0.23664 0.23955 Eigenvalues --- 0.24318 0.24476 0.24653 0.24818 0.24999 Eigenvalues --- 0.25023 0.25231 0.25274 0.25457 0.25737 Eigenvalues --- 0.25887 0.26064 0.26249 0.26405 0.26629 Eigenvalues --- 0.26783 0.27053 0.27230 0.27265 0.27543 Eigenvalues --- 0.27752 0.28649 0.29036 0.29192 0.29697 Eigenvalues --- 0.30297 0.30652 0.30989 0.31013 0.31203 Eigenvalues --- 0.31303 0.31444 0.31468 0.31495 0.31565 Eigenvalues --- 0.31607 0.31632 0.31664 0.31734 0.31802 Eigenvalues --- 0.31861 0.31906 0.31938 0.32101 0.32187 Eigenvalues --- 0.32759 0.33961 0.34136 0.34209 0.34228 Eigenvalues --- 0.34236 0.34242 0.34243 0.34246 0.34380 Eigenvalues --- 0.34447 0.34457 0.34460 0.35380 0.37024 Eigenvalues --- 0.37782 0.39035 0.39177 0.39472 0.39943 Eigenvalues --- 0.40697 0.40930 0.41707 0.41986 0.42535 Eigenvalues --- 0.42992 0.43318 0.43381 0.43468 0.43573 Eigenvalues --- 0.44018 0.44151 0.44360 0.44750 0.45105 Eigenvalues --- 0.45540 0.45760 0.46141 0.46904 0.47406 Eigenvalues --- 0.50105 0.51868 0.52567 0.53106 0.54205 Eigenvalues --- 0.55460 0.56132 0.57190 0.57739 0.58036 Eigenvalues --- 0.58067 0.58119 0.58183 0.58216 0.58825 Eigenvalues --- 0.68264 0.76357 0.91705 0.96939 0.98146 Eigenvalues --- 0.98940 1.13842 2.73155 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-6.08487232D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.88D-06 SmlDif= 1.00D-05 RMS Error= 0.7859073825D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.71084 -0.31710 -0.87220 0.39231 0.08615 Iteration 1 RMS(Cart)= 0.00295947 RMS(Int)= 0.00000748 Iteration 2 RMS(Cart)= 0.00001349 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 ITry= 1 IFail=0 DXMaxC= 2.69D-02 DCOld= 1.00D+10 DXMaxT= 1.44D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53713 0.00002 0.00009 -0.00003 0.00006 2.53720 R2 2.57335 -0.00002 -0.00019 0.00002 -0.00017 2.57318 R3 2.83847 -0.00007 0.00003 -0.00005 -0.00003 2.83844 R4 2.88963 0.00001 0.00017 -0.00002 0.00015 2.88978 R5 2.06255 0.00001 0.00000 0.00003 0.00003 2.06258 R6 2.74322 -0.00005 -0.00004 -0.00004 -0.00008 2.74314 R7 2.62356 0.00003 0.00001 0.00001 0.00003 2.62359 R8 2.89186 -0.00001 0.00003 0.00001 0.00004 2.89190 R9 2.07454 0.00000 -0.00004 0.00002 -0.00002 2.07452 R10 2.67165 0.00002 -0.00006 0.00004 -0.00002 2.67163 R11 2.85004 0.00001 -0.00014 0.00005 -0.00008 2.84996 R12 2.07633 0.00001 0.00000 0.00002 0.00002 2.07634 R13 2.70258 -0.00008 0.00021 -0.00011 0.00010 2.70269 R14 2.04887 -0.00001 -0.00007 0.00001 -0.00006 2.04882 R15 2.71339 0.00002 0.00014 -0.00003 0.00011 2.71350 R16 1.83586 0.00000 -0.00002 0.00000 -0.00002 1.83584 R17 1.83326 -0.00001 0.00002 -0.00001 0.00002 1.83328 R18 2.52301 0.00004 0.00005 0.00006 0.00011 2.52312 R19 2.30741 0.00000 0.00004 -0.00002 0.00002 2.30742 R20 2.72939 0.00008 -0.00011 0.00008 -0.00003 2.72935 R21 2.06463 -0.00001 -0.00003 0.00000 -0.00003 2.06460 R22 2.06165 0.00000 -0.00001 -0.00001 -0.00002 2.06163 R23 2.06154 0.00000 0.00004 0.00000 0.00004 2.06158 R24 2.96073 0.00006 0.00050 -0.00003 0.00048 2.96120 R25 2.07024 0.00001 0.00000 0.00001 0.00001 2.07025 R26 2.68013 -0.00003 -0.00029 0.00015 -0.00015 2.67998 R27 2.90060 0.00004 0.00018 0.00000 0.00018 2.90079 R28 2.91947 -0.00005 0.00034 -0.00008 0.00026 2.91972 R29 2.06813 -0.00001 -0.00001 -0.00005 -0.00006 2.06807 R30 2.69624 0.00016 -0.00003 0.00033 0.00030 2.69654 R31 2.65154 -0.00009 -0.00033 -0.00008 -0.00040 2.65114 R32 2.92314 -0.00002 -0.00004 -0.00012 -0.00016 2.92298 R33 2.07723 0.00000 -0.00003 -0.00001 -0.00004 2.07719 R34 2.67207 0.00013 -0.00005 0.00012 0.00007 2.67214 R35 2.90154 -0.00002 -0.00003 -0.00006 -0.00009 2.90145 R36 2.08138 0.00000 0.00001 0.00000 0.00002 2.08140 R37 2.67047 0.00005 -0.00014 0.00006 -0.00007 2.67040 R38 2.06256 0.00000 -0.00003 0.00001 -0.00002 2.06254 R39 5.64131 -0.00001 -0.00183 0.00051 -0.00133 5.63999 R40 2.72398 -0.00002 0.00012 -0.00010 0.00002 2.72400 R41 5.69576 -0.00005 -0.00235 0.00031 -0.00204 5.69372 R42 1.85385 -0.00002 -0.00004 0.00000 -0.00004 1.85381 R43 1.83605 -0.00001 -0.00005 0.00001 -0.00004 1.83601 R44 2.51265 0.00003 -0.00006 0.00006 0.00000 2.51265 R45 2.30096 -0.00006 0.00008 -0.00007 0.00001 2.30097 R46 2.73125 0.00000 0.00005 -0.00001 0.00004 2.73129 R47 5.12960 0.00005 -0.00314 0.00091 -0.00223 5.12737 R48 2.90957 0.00001 0.00013 -0.00002 0.00011 2.90968 R49 2.07434 0.00000 0.00001 -0.00002 -0.00001 2.07433 R50 2.69958 0.00010 -0.00030 0.00012 -0.00018 2.69940 R51 2.88142 0.00000 -0.00007 -0.00004 -0.00011 2.88131 R52 2.89692 0.00000 -0.00011 0.00003 -0.00008 2.89684 R53 2.07106 0.00000 -0.00002 0.00000 -0.00002 2.07103 R54 2.72951 -0.00004 0.00030 -0.00005 0.00025 2.72976 R55 2.63859 0.00002 -0.00018 0.00007 -0.00011 2.63848 R56 2.93067 0.00000 0.00009 0.00000 0.00010 2.93077 R57 2.07861 0.00000 -0.00002 0.00000 -0.00002 2.07859 R58 2.68058 0.00003 0.00016 0.00001 0.00016 2.68074 R59 2.91942 0.00002 -0.00001 0.00004 0.00004 2.91945 R60 2.07478 0.00000 0.00004 -0.00001 0.00003 2.07481 R61 2.69755 -0.00003 -0.00018 0.00002 -0.00016 2.69740 R62 2.05804 0.00001 -0.00003 0.00002 -0.00001 2.05803 R63 2.72200 0.00004 0.00014 0.00002 0.00015 2.72215 R64 1.83932 0.00000 0.00000 0.00000 -0.00001 1.83931 R65 1.83475 0.00000 -0.00001 0.00000 -0.00001 1.83474 R66 2.55402 0.00004 -0.00029 0.00012 -0.00018 2.55384 R67 2.27972 -0.00003 0.00006 -0.00002 0.00004 2.27976 R68 2.73769 -0.00004 0.00008 -0.00006 0.00001 2.73771 R69 5.45391 -0.00005 0.00172 -0.00124 0.00049 5.45440 R70 2.06160 0.00000 0.00004 0.00004 0.00008 2.06168 R71 2.06340 0.00002 -0.00001 0.00000 -0.00001 2.06340 R72 2.05960 0.00000 -0.00002 0.00000 -0.00002 2.05958 R73 7.42871 0.00003 0.00661 0.00556 0.01217 7.44088 R74 2.89119 0.00000 -0.00012 -0.00003 -0.00015 2.89105 R75 2.08133 0.00001 0.00002 0.00000 0.00003 2.08136 R76 2.68838 -0.00001 0.00003 0.00000 0.00004 2.68842 R77 2.89119 0.00001 0.00002 -0.00001 0.00001 2.89120 R78 2.91044 -0.00001 0.00000 -0.00003 -0.00002 2.91041 R79 2.06831 0.00000 0.00000 0.00000 0.00001 2.06831 R80 2.67524 0.00001 0.00002 0.00002 0.00004 2.67528 R81 2.67261 0.00002 -0.00004 0.00000 -0.00004 2.67257 R82 2.91174 0.00000 0.00005 -0.00003 0.00002 2.91176 R83 2.07019 0.00000 0.00002 0.00000 0.00002 2.07021 R84 2.66356 -0.00001 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-0.00028 0.00069 0.00041 -1.15910 D288 3.07626 0.00001 -0.00030 0.00067 0.00037 3.07663 D289 3.09764 0.00000 0.00008 -0.00004 0.00004 3.09768 D290 0.00657 0.00000 0.00033 0.00000 0.00033 0.00690 D291 1.07131 0.00000 -0.00062 -0.00015 -0.00077 1.07054 D292 -3.12730 0.00000 -0.00060 -0.00015 -0.00074 -3.12805 D293 -1.03806 0.00000 -0.00063 -0.00015 -0.00078 -1.03884 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.026937 0.001800 NO RMS Displacement 0.002960 0.001200 NO Predicted change in Energy=-1.730642D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 15:18:57 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 -3.582279 -0.520256 1.772857 2 6 0 -4.422367 -0.904836 -0.446650 3 6 0 -5.775452 -1.190521 0.206048 4 6 0 -5.557324 -2.001309 1.485482 5 6 0 -4.465502 -1.373706 2.315245 6 1 0 -6.360010 -1.797192 -0.497784 7 1 0 -6.499149 -1.994500 2.051326 8 1 0 -4.392040 -1.625436 3.367241 9 1 0 -3.935959 -1.847466 -0.703867 10 8 0 -3.555853 -0.170385 0.457172 11 8 0 -4.641005 -0.081504 -1.542925 12 8 0 -6.435597 0.008654 0.559483 13 1 0 -6.504479 0.535664 -0.253718 14 8 0 -5.225687 -3.324447 1.055603 15 1 0 -5.097473 -3.881603 1.839367 16 6 0 -2.428934 0.109144 2.500714 17 8 0 -2.546644 0.485800 3.776242 18 8 0 -1.353793 0.262172 1.942519 19 6 0 -3.799741 0.748513 4.444647 20 1 0 -4.062051 -0.101655 5.078723 21 1 0 -3.616460 1.622740 5.071025 22 1 0 -4.601548 0.949757 3.732774 23 6 0 -2.722702 1.036145 -2.746893 24 6 0 -1.233065 -0.583760 -1.769846 25 6 0 -1.910723 -1.828562 -2.385014 26 6 0 -3.183807 -1.401852 -3.152929 27 6 0 -3.827555 -0.074873 -2.726192 28 1 0 -2.754329 1.494099 -3.741611 29 1 0 -2.184422 -2.492308 -1.552683 30 1 0 -2.824189 -1.210271 -4.176218 31 1 0 -4.556905 0.185419 -3.495318 32 1 0 -1.693167 -0.394215 -0.795145 33 8 0 -1.394638 0.557607 -2.610891 34 8 0 0.134723 -0.702830 -1.481450 35 8 0 -1.134101 -2.539089 -3.329214 36 1 0 -0.399867 -2.977028 -2.848117 37 8 0 -4.183607 -2.400487 -3.148436 38 1 0 -3.797659 -3.192348 -3.558264 39 6 0 -2.984694 2.166690 -1.742132 40 8 0 -4.132943 2.780512 -2.011728 41 8 0 -2.215769 2.494865 -0.856886 42 6 0 2.019697 0.429879 -2.478834 43 6 0 2.818686 -0.565449 -0.392543 44 6 0 3.130929 -1.747782 -1.316937 45 6 0 1.991315 -2.030738 -2.330096 46 6 0 1.090975 -0.795803 -2.556068 47 1 0 2.893718 0.234229 -3.113440 48 1 0 3.265693 -2.624599 -0.666623 49 1 0 2.484952 -2.255606 -3.284680 50 1 0 0.588225 -0.846017 -3.520839 51 1 0 1.999852 -0.832984 0.284973 52 8 0 2.434100 0.618773 -1.124917 53 8 0 3.973060 -0.258068 0.330214 54 8 0 4.299463 -1.482645 -2.076289 55 1 0 4.972100 -1.153378 -1.454598 56 8 0 1.165632 -3.120585 -1.920274 57 1 0 1.686312 -3.937853 -1.980427 58 6 0 1.387441 1.696766 -3.044553 59 8 0 1.256378 2.693163 -2.141009 60 8 0 1.081820 1.785200 -4.208242 61 6 0 0.762068 3.943466 -2.680661 62 1 0 1.360653 4.241938 -3.542562 63 1 0 -0.282094 3.832359 -2.980044 64 1 0 0.859850 4.667358 -1.871795 65 6 0 5.001235 -0.464727 2.487545 66 6 0 6.278210 1.522885 2.244090 67 6 0 5.157206 2.249348 1.477547 68 6 0 3.787690 1.649572 1.850201 69 6 0 3.817312 0.116623 1.712383 70 1 0 4.838545 -0.263307 3.558087 71 1 0 5.327708 2.086456 0.407718 72 1 0 3.562914 1.898091 2.892724 73 1 0 2.887556 -0.317019 2.097742 74 1 0 7.257638 1.817196 1.854166 75 8 0 6.229756 0.118751 2.070143 76 8 0 6.130252 1.904879 3.597724 77 1 0 6.933239 1.653462 4.081878 78 8 0 5.227495 3.641205 1.688489 79 1 0 5.334817 3.769580 2.646999 80 8 0 2.726974 2.209503 1.080862 81 1 0 2.937302 2.051809 0.139969 82 6 0 5.066359 -1.984695 2.325614 83 8 0 6.292099 -2.462921 2.535633 84 8 0 4.085974 -2.661915 2.086990 85 6 0 6.427852 -3.897695 2.457617 86 1 0 6.159339 -4.249146 1.458506 87 1 0 7.477566 -4.098816 2.667301 88 1 0 5.783654 -4.380539 3.196117 89 6 0 -4.509406 3.869454 -1.139100 90 1 0 -3.741334 4.645840 -1.149981 91 1 0 -5.446942 4.249786 -1.541851 92 1 0 -4.646396 3.498449 -0.120826 93 19 0 0.102586 1.714344 0.316969 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0768773 0.0336581 0.0323994 Leave Link 202 at Thu Oct 23 15:18:57 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 9234.2922710474 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 15:18:57 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= 818 820 822 828 829 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 15:19:00 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 15:19:00 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_input0817-190058/Gau-87268.chk" B after Tr= 0.000094 0.000188 -0.000362 Rot= 1.000000 0.000006 -0.000008 0.000007 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= -3495.87270015835 Leave Link 401 at Thu Oct 23 15:19:19 2014, MaxMem= 1048576000 cpu: 155.3 (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= 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= -3496.10089907828 DIIS: error= 1.80D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10089907828 IErMin= 1 ErrMin= 1.80D-04 ErrMax= 1.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-05 BMatP= 2.39D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.900 Goal= None Shift= 0.000 RMSDP=9.44D-06 MaxDP=1.16D-03 OVMax= 1.25D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 9.44D-06 CP: 1.00D+00 E= -3496.10094629054 Delta-E= -0.000047212267 Rises=F Damp=F DIIS: error= 1.80D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10094629054 IErMin= 2 ErrMin= 1.80D-05 ErrMax= 1.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-07 BMatP= 2.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.737D-01 0.107D+01 Coeff: -0.737D-01 0.107D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=1.51D-04 DE=-4.72D-05 OVMax= 2.10D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.46D-06 CP: 1.00D+00 1.08D+00 E= -3496.10094655665 Delta-E= -0.000000266107 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.10094655665 IErMin= 3 ErrMin= 1.25D-05 ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-07 BMatP= 3.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.512D-01 0.629D+00 0.422D+00 Coeff: -0.512D-01 0.629D+00 0.422D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=8.40D-07 MaxDP=7.41D-05 DE=-2.66D-07 OVMax= 1.85D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.76D-07 CP: 1.00D+00 1.09D+00 5.29D-01 E= -3496.10094689378 Delta-E= -0.000000337130 Rises=F Damp=F DIIS: error= 4.62D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10094689378 IErMin= 4 ErrMin= 4.62D-06 ErrMax= 4.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 3.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-01 0.194D+00 0.225D+00 0.598D+00 Coeff: -0.172D-01 0.194D+00 0.225D+00 0.598D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.25D-07 MaxDP=2.41D-05 DE=-3.37D-07 OVMax= 6.39D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.82D-07 CP: 1.00D+00 1.10D+00 5.76D-01 7.66D-01 E= -3496.10094691053 Delta-E= -0.000000016746 Rises=F Damp=F DIIS: error= 2.19D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10094691053 IErMin= 5 ErrMin= 2.19D-06 ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.12D-09 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-02 0.552D-01 0.102D+00 0.401D+00 0.447D+00 Coeff: -0.541D-02 0.552D-01 0.102D+00 0.401D+00 0.447D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=9.33D-06 DE=-1.67D-08 OVMax= 2.19D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.91D-08 CP: 1.00D+00 1.10D+00 5.85D-01 8.30D-01 5.84D-01 E= -3496.10094691663 Delta-E= -0.000000006108 Rises=F Damp=F DIIS: error= 3.82D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10094691663 IErMin= 6 ErrMin= 3.82D-07 ErrMax= 3.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-10 BMatP= 8.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.586D-04-0.294D-02 0.160D-01 0.105D+00 0.220D+00 0.662D+00 Coeff: -0.586D-04-0.294D-02 0.160D-01 0.105D+00 0.220D+00 0.662D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.76D-08 MaxDP=2.86D-06 DE=-6.11D-09 OVMax= 4.89D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.67D-08 CP: 1.00D+00 1.10D+00 5.90D-01 8.43D-01 6.27D-01 CP: 6.97D-01 E= -3496.10094691701 Delta-E= -0.000000000377 Rises=F Damp=F DIIS: error= 1.67D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10094691701 IErMin= 7 ErrMin= 1.67D-07 ErrMax= 1.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-11 BMatP= 3.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.412D-03-0.643D-02 0.103D-02 0.282D-01 0.908D-01 0.376D+00 Coeff-Com: 0.510D+00 Coeff: 0.412D-03-0.643D-02 0.103D-02 0.282D-01 0.908D-01 0.376D+00 Coeff: 0.510D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.51D-09 MaxDP=1.34D-06 DE=-3.77D-10 OVMax= 2.19D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.79D-09 CP: 1.00D+00 1.10D+00 5.90D-01 8.44D-01 6.36D-01 CP: 7.50D-01 6.67D-01 E= -3496.10094691756 Delta-E= -0.000000000546 Rises=F Damp=F DIIS: error= 7.42D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.10094691756 IErMin= 8 ErrMin= 7.42D-08 ErrMax= 7.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-12 BMatP= 5.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-03-0.369D-02-0.126D-02 0.489D-02 0.304D-01 0.157D+00 Coeff-Com: 0.320D+00 0.492D+00 Coeff: 0.263D-03-0.369D-02-0.126D-02 0.489D-02 0.304D-01 0.157D+00 Coeff: 0.320D+00 0.492D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.60D-09 MaxDP=5.45D-07 DE=-5.46D-10 OVMax= 8.04D-07 SCF Done: E(RB3LYP) = -3496.10094692 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0075 KE= 3.470076974694D+03 PE=-2.664105349739D+04 EE= 1.044058330474D+04 Leave Link 502 at Thu Oct 23 15:23:03 2014, MaxMem= 1048576000 cpu: 1786.4 (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 15:23:04 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 15:23:04 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 15:24:34 2014, MaxMem= 1048576000 cpu: 714.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.67636150D-01 2.10941696D-02 1.74173877D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017653 0.000011998 0.000086856 2 6 -0.000047920 0.000033655 0.000053464 3 6 0.000053314 -0.000021893 0.000000072 4 6 0.000017950 -0.000126147 -0.000091208 5 6 0.000022364 0.000039927 0.000016522 6 1 -0.000006294 -0.000006804 -0.000004537 7 1 -0.000013248 0.000019833 -0.000002776 8 1 -0.000000720 -0.000011719 0.000007488 9 1 0.000020733 0.000013882 -0.000028153 10 8 0.000044485 -0.000087493 -0.000037942 11 8 0.000005789 -0.000008058 -0.000023480 12 8 -0.000027237 0.000014174 0.000009146 13 1 0.000015853 0.000008737 -0.000007069 14 8 -0.000016443 0.000088889 0.000051927 15 1 -0.000002767 -0.000003039 -0.000020419 16 6 -0.000014597 -0.000018556 -0.000080921 17 8 0.000089482 -0.000072467 0.000006937 18 8 -0.000008219 0.000041590 -0.000012303 19 6 -0.000122855 0.000052499 0.000034157 20 1 0.000011709 -0.000011462 -0.000010219 21 1 0.000004024 -0.000000202 -0.000012573 22 1 0.000008412 -0.000016124 -0.000000379 23 6 -0.000049136 0.000015446 0.000019600 24 6 0.000022051 -0.000327303 0.000093909 25 6 -0.000087426 0.000161477 0.000101760 26 6 0.000059133 0.000029105 0.000008433 27 6 0.000009347 0.000008069 -0.000010748 28 1 -0.000014039 -0.000018414 -0.000018354 29 1 0.000008163 -0.000005300 -0.000010935 30 1 0.000001309 -0.000010391 0.000002654 31 1 0.000000682 0.000005049 -0.000001789 32 1 -0.000019772 0.000016126 0.000003866 33 8 0.000038443 0.000177535 -0.000059174 34 8 -0.000037146 0.000090470 -0.000009672 35 8 0.000077328 -0.000061666 -0.000103956 36 1 -0.000013883 -0.000000058 0.000006926 37 8 -0.000047721 -0.000025780 0.000008722 38 1 0.000001497 0.000002303 -0.000011453 39 6 0.000177869 0.000008683 0.000005205 40 8 -0.000027636 0.000023483 -0.000012071 41 8 -0.000192716 -0.000003166 0.000037779 42 6 -0.000073551 -0.000050687 -0.000167474 43 6 -0.000067906 0.000061992 -0.000068042 44 6 0.000019162 -0.000001798 -0.000008476 45 6 0.000052922 -0.000003028 -0.000007862 46 6 0.000007080 0.000018154 0.000080967 47 1 0.000020525 0.000015530 0.000023345 48 1 0.000000331 -0.000000416 0.000001390 49 1 -0.000014186 0.000004767 -0.000003093 50 1 0.000006377 0.000009859 -0.000007454 51 1 0.000003672 -0.000021019 0.000003263 52 8 0.000084877 -0.000042744 0.000162300 53 8 0.000020880 -0.000003292 0.000013020 54 8 -0.000009210 -0.000001863 0.000003694 55 1 0.000000918 0.000007125 0.000001051 56 8 -0.000034142 0.000001393 -0.000030324 57 1 0.000010997 0.000003798 0.000024326 58 6 -0.000089710 -0.000093293 -0.000051765 59 8 -0.000008637 0.000177755 0.000103345 60 8 0.000041457 0.000010683 0.000039382 61 6 0.000028601 -0.000062413 0.000032761 62 1 -0.000000209 0.000004823 0.000001475 63 1 -0.000003692 0.000029134 -0.000052828 64 1 -0.000005068 0.000005807 0.000000178 65 6 0.000030219 0.000006937 -0.000003022 66 6 -0.000017320 0.000001090 -0.000036475 67 6 0.000006274 0.000021881 0.000011893 68 6 -0.000008639 -0.000034966 -0.000008929 69 6 0.000012562 0.000040184 0.000006280 70 1 -0.000000619 -0.000009103 0.000002843 71 1 -0.000003172 0.000000895 0.000006992 72 1 -0.000010877 -0.000010251 0.000000374 73 1 -0.000004164 -0.000001825 0.000000082 74 1 -0.000000859 -0.000000509 0.000009782 75 8 -0.000005314 -0.000023181 0.000017571 76 8 0.000001769 0.000024625 0.000026252 77 1 -0.000006542 -0.000017519 0.000003041 78 8 -0.000006010 -0.000009873 0.000013655 79 1 0.000004294 0.000001509 0.000001659 80 8 0.000017579 0.000032918 -0.000004781 81 1 0.000001498 -0.000020104 0.000004895 82 6 0.000000336 -0.000010653 0.000035799 83 8 -0.000002982 0.000031275 -0.000011767 84 8 -0.000004584 -0.000002774 -0.000016624 85 6 0.000000787 -0.000045743 -0.000001207 86 1 0.000001495 0.000004608 -0.000000579 87 1 -0.000001056 0.000002858 -0.000000632 88 1 -0.000000229 0.000003480 -0.000002544 89 6 0.000004169 -0.000008597 -0.000017053 90 1 0.000002709 -0.000001262 0.000008683 91 1 0.000000483 0.000000585 0.000001811 92 1 -0.000003674 0.000004453 0.000006716 93 19 0.000077871 -0.000078090 -0.000133185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327303 RMS 0.000048184 Leave Link 716 at Thu Oct 23 15:24:34 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153822 RMS 0.000020280 Search for a local minimum. Step number 49 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20280D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 49 DE= -2.80D-06 DEPred=-1.73D-06 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 3.97D-02 DXNew= 2.4175D+00 1.1899D-01 Trust test= 1.62D+00 RLast= 3.97D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 ITU= 1 1 1 1 1 0 1 1 0 -1 1 0 1 1 1 1 1 1 1 0 ITU= 0 -1 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00045 0.00121 0.00212 0.00242 0.00280 Eigenvalues --- 0.00342 0.00417 0.00502 0.00564 0.00628 Eigenvalues --- 0.00649 0.00830 0.00901 0.01046 0.01110 Eigenvalues --- 0.01172 0.01222 0.01347 0.01417 0.01451 Eigenvalues --- 0.01484 0.01502 0.01506 0.01509 0.01524 Eigenvalues --- 0.01558 0.01570 0.01603 0.01651 0.01676 Eigenvalues --- 0.01715 0.01820 0.01852 0.01940 0.02105 Eigenvalues --- 0.02156 0.02228 0.02239 0.02263 0.02308 Eigenvalues --- 0.02401 0.02486 0.02532 0.02760 0.02850 Eigenvalues --- 0.03148 0.03258 0.03316 0.03538 0.03645 Eigenvalues --- 0.03863 0.03960 0.04089 0.04280 0.04293 Eigenvalues --- 0.04346 0.04498 0.04527 0.04560 0.04637 Eigenvalues --- 0.04686 0.04792 0.04889 0.04976 0.05014 Eigenvalues --- 0.05057 0.05079 0.05226 0.05257 0.05267 Eigenvalues --- 0.05328 0.05348 0.05480 0.05610 0.05844 Eigenvalues --- 0.05928 0.05988 0.06051 0.06177 0.06265 Eigenvalues --- 0.06333 0.06345 0.06543 0.06628 0.06703 Eigenvalues --- 0.06789 0.06856 0.06999 0.07069 0.07118 Eigenvalues --- 0.07194 0.07305 0.07372 0.07388 0.07476 Eigenvalues --- 0.07833 0.07880 0.08176 0.08223 0.08320 Eigenvalues --- 0.08421 0.08507 0.08645 0.09189 0.09411 Eigenvalues --- 0.09801 0.10283 0.10289 0.10331 0.10361 Eigenvalues --- 0.10522 0.10739 0.10786 0.10810 0.10840 Eigenvalues --- 0.10928 0.11123 0.11390 0.11912 0.12043 Eigenvalues --- 0.12629 0.12987 0.13669 0.14171 0.14861 Eigenvalues --- 0.15421 0.15510 0.15850 0.15896 0.15942 Eigenvalues --- 0.15975 0.15993 0.15994 0.15997 0.16001 Eigenvalues --- 0.16006 0.16011 0.16023 0.16030 0.16032 Eigenvalues --- 0.16046 0.16077 0.16209 0.16221 0.16480 Eigenvalues --- 0.16729 0.17046 0.17277 0.17834 0.17990 Eigenvalues --- 0.18608 0.18750 0.18845 0.19322 0.19508 Eigenvalues --- 0.19879 0.20115 0.20127 0.20518 0.21068 Eigenvalues --- 0.21729 0.22128 0.23153 0.23739 0.23979 Eigenvalues --- 0.24315 0.24563 0.24645 0.24833 0.24999 Eigenvalues --- 0.25022 0.25230 0.25314 0.25450 0.25755 Eigenvalues --- 0.25892 0.26094 0.26217 0.26458 0.26625 Eigenvalues --- 0.26897 0.27047 0.27257 0.27372 0.27551 Eigenvalues --- 0.27750 0.28755 0.29035 0.29167 0.29712 Eigenvalues --- 0.30325 0.30637 0.30982 0.31060 0.31204 Eigenvalues --- 0.31305 0.31450 0.31468 0.31497 0.31565 Eigenvalues --- 0.31616 0.31633 0.31668 0.31745 0.31805 Eigenvalues --- 0.31862 0.31908 0.31942 0.32101 0.32204 Eigenvalues --- 0.32713 0.33953 0.34137 0.34218 0.34229 Eigenvalues --- 0.34238 0.34242 0.34245 0.34250 0.34380 Eigenvalues --- 0.34449 0.34457 0.34460 0.35464 0.37064 Eigenvalues --- 0.37934 0.38646 0.39127 0.39559 0.39905 Eigenvalues --- 0.40693 0.40886 0.41288 0.41999 0.42342 Eigenvalues --- 0.42874 0.43256 0.43382 0.43518 0.43590 Eigenvalues --- 0.43998 0.44153 0.44461 0.44729 0.45066 Eigenvalues --- 0.45523 0.45749 0.46136 0.46735 0.47252 Eigenvalues --- 0.50392 0.51771 0.52505 0.53100 0.54256 Eigenvalues --- 0.55429 0.56134 0.57191 0.57737 0.58036 Eigenvalues --- 0.58068 0.58118 0.58179 0.58207 0.59564 Eigenvalues --- 0.68703 0.76099 0.91515 0.96931 0.98160 Eigenvalues --- 0.99001 1.14579 2.74154 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-5.18789898D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.53D-06 SmlDif= 1.00D-05 RMS Error= 0.7065038689D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.66640 -0.28184 -0.83704 0.35511 0.09737 Iteration 1 RMS(Cart)= 0.00228148 RMS(Int)= 0.00000553 Iteration 2 RMS(Cart)= 0.00001240 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 ITry= 1 IFail=0 DXMaxC= 2.30D-02 DCOld= 1.00D+10 DXMaxT= 1.44D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53720 -0.00001 0.00007 -0.00003 0.00004 2.53724 R2 2.57318 0.00000 -0.00015 0.00005 -0.00010 2.57308 R3 2.83844 -0.00005 -0.00012 0.00002 -0.00010 2.83834 R4 2.88978 -0.00004 0.00012 -0.00009 0.00004 2.88982 R5 2.06258 0.00000 0.00002 -0.00001 0.00002 2.06259 R6 2.74314 -0.00004 -0.00014 0.00002 -0.00012 2.74302 R7 2.62359 0.00001 0.00011 -0.00005 0.00006 2.62365 R8 2.89190 -0.00001 0.00001 -0.00004 -0.00003 2.89187 R9 2.07452 0.00001 -0.00002 0.00001 -0.00001 2.07451 R10 2.67163 0.00003 -0.00001 0.00004 0.00003 2.67166 R11 2.84996 0.00005 -0.00006 0.00005 0.00000 2.84996 R12 2.07634 0.00001 0.00003 0.00001 0.00004 2.07638 R13 2.70269 -0.00010 0.00000 -0.00012 -0.00012 2.70257 R14 2.04882 0.00001 -0.00007 0.00002 -0.00005 2.04877 R15 2.71350 -0.00003 0.00013 -0.00005 0.00008 2.71358 R16 1.83584 0.00001 -0.00001 0.00001 0.00000 1.83583 R17 1.83328 -0.00001 0.00001 -0.00001 0.00000 1.83327 R18 2.52312 0.00001 0.00016 -0.00006 0.00010 2.52322 R19 2.30742 0.00000 0.00003 0.00000 0.00003 2.30745 R20 2.72935 0.00009 0.00008 0.00009 0.00016 2.72952 R21 2.06460 0.00000 -0.00004 0.00000 -0.00004 2.06457 R22 2.06163 0.00000 -0.00002 -0.00001 -0.00002 2.06161 R23 2.06158 -0.00001 0.00003 -0.00002 0.00001 2.06159 R24 2.96120 -0.00002 0.00037 -0.00013 0.00024 2.96144 R25 2.07025 0.00001 0.00003 0.00002 0.00004 2.07029 R26 2.67998 0.00001 -0.00023 0.00011 -0.00012 2.67986 R27 2.90079 -0.00001 0.00016 -0.00006 0.00010 2.90088 R28 2.91972 -0.00005 0.00011 -0.00003 0.00009 2.91981 R29 2.06807 0.00000 -0.00005 -0.00001 -0.00007 2.06801 R30 2.69654 0.00015 0.00039 0.00022 0.00061 2.69715 R31 2.65114 -0.00002 -0.00046 -0.00001 -0.00047 2.65067 R32 2.92298 -0.00002 -0.00018 -0.00001 -0.00019 2.92280 R33 2.07719 0.00000 -0.00004 -0.00002 -0.00006 2.07713 R34 2.67214 0.00013 0.00020 0.00010 0.00030 2.67244 R35 2.90145 -0.00002 -0.00009 0.00000 -0.00009 2.90136 R36 2.08140 -0.00001 0.00000 -0.00001 -0.00001 2.08140 R37 2.67040 0.00005 -0.00003 0.00005 0.00002 2.67042 R38 2.06254 0.00000 -0.00002 0.00000 -0.00002 2.06252 R39 5.63999 -0.00001 -0.00121 -0.00026 -0.00148 5.63851 R40 2.72400 -0.00002 0.00000 0.00000 0.00000 2.72400 R41 5.69372 -0.00004 -0.00246 -0.00003 -0.00249 5.69122 R42 1.85381 -0.00001 -0.00005 0.00001 -0.00004 1.85377 R43 1.83601 0.00000 -0.00004 0.00002 -0.00003 1.83599 R44 2.51265 0.00003 0.00002 0.00004 0.00006 2.51271 R45 2.30097 -0.00008 0.00001 -0.00005 -0.00005 2.30093 R46 2.73129 -0.00001 0.00003 -0.00002 0.00002 2.73131 R47 5.12737 0.00006 -0.00052 0.00003 -0.00050 5.12687 R48 2.90968 -0.00002 0.00002 -0.00006 -0.00004 2.90964 R49 2.07433 0.00000 -0.00003 0.00002 -0.00001 2.07432 R50 2.69940 0.00013 0.00001 0.00009 0.00011 2.69951 R51 2.88131 0.00002 -0.00009 0.00002 -0.00007 2.88124 R52 2.89684 0.00000 -0.00011 0.00003 -0.00008 2.89676 R53 2.07103 0.00000 -0.00001 0.00000 -0.00001 2.07102 R54 2.72976 -0.00006 0.00018 -0.00009 0.00009 2.72985 R55 2.63848 0.00005 -0.00004 0.00002 -0.00002 2.63846 R56 2.93077 0.00000 0.00011 -0.00004 0.00007 2.93084 R57 2.07859 0.00000 -0.00002 0.00000 -0.00002 2.07858 R58 2.68074 -0.00001 0.00017 -0.00005 0.00012 2.68085 R59 2.91945 0.00001 0.00009 -0.00010 -0.00001 2.91944 R60 2.07481 -0.00001 0.00003 -0.00002 0.00001 2.07482 R61 2.69740 0.00001 -0.00020 0.00007 -0.00012 2.69727 R62 2.05803 0.00000 0.00000 -0.00001 -0.00001 2.05803 R63 2.72215 0.00001 0.00018 -0.00003 0.00015 2.72230 R64 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R65 1.83474 0.00000 -0.00001 0.00000 -0.00001 1.83473 R66 2.55384 0.00009 -0.00010 0.00008 -0.00002 2.55382 R67 2.27976 -0.00005 0.00002 -0.00002 0.00000 2.27976 R68 2.73771 -0.00005 0.00001 -0.00003 -0.00001 2.73769 R69 5.45440 -0.00006 -0.00005 -0.00136 -0.00142 5.45298 R70 2.06168 0.00000 0.00004 0.00003 0.00007 2.06174 R71 2.06340 0.00001 0.00001 0.00000 0.00001 2.06340 R72 2.05958 0.00000 -0.00001 0.00000 -0.00002 2.05956 R73 7.44088 0.00003 0.00572 0.00346 0.00918 7.45006 R74 2.89105 0.00002 -0.00009 0.00006 -0.00003 2.89102 R75 2.08136 0.00000 0.00003 -0.00001 0.00002 2.08138 R76 2.68842 -0.00002 -0.00001 -0.00002 -0.00004 2.68838 R77 2.89120 0.00001 0.00003 0.00002 0.00005 2.89124 R78 2.91041 -0.00001 -0.00003 -0.00001 -0.00004 2.91038 R79 2.06831 0.00000 0.00001 0.00000 0.00000 2.06832 R80 2.67528 0.00001 0.00005 -0.00001 0.00004 2.67532 R81 2.67257 0.00002 -0.00001 0.00004 0.00003 2.67260 R82 2.91176 0.00000 0.00005 0.00001 0.00006 2.91182 R83 2.07021 0.00000 0.00002 0.00000 0.00001 2.07023 R84 2.66358 -0.00001 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0.00094 0.00015 0.00109 -1.15801 D288 3.07663 0.00001 0.00096 0.00021 0.00117 3.07781 D289 3.09768 0.00001 0.00014 0.00006 0.00020 3.09788 D290 0.00690 -0.00001 0.00028 -0.00012 0.00016 0.00707 D291 1.07054 0.00000 -0.00041 -0.00014 -0.00055 1.07000 D292 -3.12805 0.00000 -0.00041 -0.00013 -0.00054 -3.12858 D293 -1.03884 0.00000 -0.00043 -0.00013 -0.00057 -1.03941 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.022990 0.001800 NO RMS Displacement 0.002281 0.001200 NO Predicted change in Energy=-1.383927D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 15:24:34 2014, MaxMem= 1048576000 cpu: 3.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -3.580547 -0.521647 1.771912 2 6 0 -4.422719 -0.905765 -0.447086 3 6 0 -5.775496 -1.190111 0.206878 4 6 0 -5.557075 -2.000993 1.486184 5 6 0 -4.464169 -1.374195 2.315125 6 1 0 -6.361366 -1.796247 -0.496319 7 1 0 -6.498447 -1.993168 2.052807 8 1 0 -4.390334 -1.625748 3.367112 9 1 0 -3.937577 -1.848763 -0.705382 10 8 0 -3.554475 -0.172635 0.456046 11 8 0 -4.641850 -0.081790 -1.542820 12 8 0 -6.434076 0.009816 0.560751 13 1 0 -6.502923 0.536851 -0.252435 14 8 0 -5.227131 -3.324422 1.056104 15 1 0 -5.097320 -3.881323 1.839784 16 6 0 -2.426703 0.107772 2.498847 17 8 0 -2.543239 0.484195 3.774609 18 8 0 -1.351964 0.260925 1.939877 19 6 0 -3.795834 0.747471 4.443923 20 1 0 -4.058772 -0.102873 5.077469 21 1 0 -3.611220 1.620978 5.070894 22 1 0 -4.597709 0.950145 3.732527 23 6 0 -2.722629 1.037728 -2.744327 24 6 0 -1.232409 -0.583366 -1.768811 25 6 0 -1.910497 -1.827196 -2.385589 26 6 0 -3.183345 -1.399951 -3.153398 27 6 0 -3.827410 -0.073573 -2.725448 28 1 0 -2.753969 1.496213 -3.738833 29 1 0 -2.184383 -2.491622 -1.553902 30 1 0 -2.823475 -1.207337 -4.176401 31 1 0 -4.556278 0.187798 -3.494649 32 1 0 -1.692077 -0.395644 -0.793592 33 8 0 -1.394423 0.559970 -2.607641 34 8 0 0.135365 -0.702603 -1.481639 35 8 0 -1.133793 -2.537365 -3.330228 36 1 0 -0.400510 -2.976681 -2.848978 37 8 0 -4.182818 -2.398930 -3.150156 38 1 0 -3.797205 -3.189545 -3.562664 39 6 0 -2.986517 2.167519 -1.739137 40 8 0 -4.134811 2.780809 -2.009908 41 8 0 -2.219210 2.495618 -0.852492 42 6 0 2.020390 0.429029 -2.480006 43 6 0 2.818878 -0.565488 -0.393195 44 6 0 3.130966 -1.748184 -1.317107 45 6 0 1.991214 -2.031473 -2.330073 46 6 0 1.091252 -0.796356 -2.556511 47 1 0 2.894519 0.232681 -3.114237 48 1 0 3.265851 -2.624751 -0.666495 49 1 0 2.484772 -2.256837 -3.284589 50 1 0 0.588245 -0.846986 -3.521122 51 1 0 1.999849 -0.832623 0.284232 52 8 0 2.434586 0.618583 -1.126059 53 8 0 3.973056 -0.257810 0.329727 54 8 0 4.299412 -1.483303 -2.076798 55 1 0 4.972002 -1.153538 -1.455323 56 8 0 1.165153 -3.120784 -1.919816 57 1 0 1.685579 -3.938253 -1.979359 58 6 0 1.388528 1.695642 -3.046675 59 8 0 1.256778 2.692507 -2.143767 60 8 0 1.083465 1.783467 -4.210557 61 6 0 0.762540 3.942216 -2.684841 62 1 0 1.366448 4.243830 -3.541966 63 1 0 -0.279050 3.828751 -2.992209 64 1 0 0.852622 4.665113 -1.874205 65 6 0 5.000118 -0.464524 2.487759 66 6 0 6.277403 1.522925 2.245056 67 6 0 5.156806 2.249656 1.478213 68 6 0 3.786970 1.649787 1.849674 69 6 0 3.816656 0.116829 1.711921 70 1 0 4.836933 -0.262848 3.558191 71 1 0 5.327921 2.087212 0.408406 72 1 0 3.561239 1.898225 2.892015 73 1 0 2.886657 -0.316780 2.096710 74 1 0 7.257039 1.817142 1.855578 75 8 0 6.228885 0.118793 2.070927 76 8 0 6.129038 1.904702 3.598724 77 1 0 6.931465 1.652201 4.083255 78 8 0 5.226926 3.641424 1.689796 79 1 0 5.334085 3.769387 2.648374 80 8 0 2.727027 2.209865 1.079407 81 1 0 2.937740 2.051259 0.138731 82 6 0 5.065468 -1.984557 2.326291 83 8 0 6.290964 -2.462547 2.538226 84 8 0 4.085566 -2.662034 2.086398 85 6 0 6.427143 -3.897348 2.460558 86 1 0 6.159698 -4.248992 1.461238 87 1 0 7.476699 -4.098145 2.671322 88 1 0 5.782331 -4.380187 3.198522 89 6 0 -4.513058 3.868975 -1.137068 90 1 0 -3.745739 4.646123 -1.146988 91 1 0 -5.450630 4.248554 -1.540443 92 1 0 -4.650485 3.497422 -0.119056 93 19 0 0.102683 1.715155 0.313773 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0768779 0.0336632 0.0324015 Leave Link 202 at Thu Oct 23 15:24:34 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9234.5626132817 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 15:24:34 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 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= 818 820 822 828 829 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 15:24:37 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 15:24:37 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_input0817-190058/Gau-87268.chk" B after Tr= 0.000078 0.000044 -0.000227 Rot= 1.000000 -0.000008 -0.000005 -0.000002 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= -3495.87270057839 Leave Link 401 at Thu Oct 23 15:24:57 2014, MaxMem= 1048576000 cpu: 156.2 (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= 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= -3496.10091444339 DIIS: error= 1.41D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10091444339 IErMin= 1 ErrMin= 1.41D-04 ErrMax= 1.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-05 BMatP= 1.80D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.900 Goal= None Shift= 0.000 RMSDP=8.36D-06 MaxDP=9.30D-04 OVMax= 1.00D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.36D-06 CP: 1.00D+00 E= -3496.10094872212 Delta-E= -0.000034278728 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10094872212 IErMin= 2 ErrMin= 1.52D-05 ErrMax= 1.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-07 BMatP= 1.80D-05 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= 0.191 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=1.28D-04 DE=-3.43D-05 OVMax= 2.23D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.53D-06 CP: 1.00D+00 1.07D+00 E= -3496.10094873152 Delta-E= -0.000000009399 Rises=F Damp=F DIIS: error= 2.75D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.10094873152 IErMin= 2 ErrMin= 1.52D-05 ErrMax= 2.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-07 BMatP= 3.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.516D-01 0.662D+00 0.389D+00 Coeff: -0.516D-01 0.662D+00 0.389D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=8.93D-07 MaxDP=1.14D-04 DE=-9.40D-09 OVMax= 1.94D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.34D-07 CP: 1.00D+00 1.08D+00 4.95D-01 E= -3496.10094918437 Delta-E= -0.000000452856 Rises=F Damp=F DIIS: error= 6.34D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10094918437 IErMin= 4 ErrMin= 6.34D-06 ErrMax= 6.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-08 BMatP= 3.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-01 0.230D+00 0.210D+00 0.580D+00 Coeff: -0.196D-01 0.230D+00 0.210D+00 0.580D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.24D-07 MaxDP=3.07D-05 DE=-4.53D-07 OVMax= 5.16D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.87D-07 CP: 1.00D+00 1.09D+00 5.11D-01 7.29D-01 E= -3496.10094920172 Delta-E= -0.000000017342 Rises=F Damp=F DIIS: error= 2.30D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10094920172 IErMin= 5 ErrMin= 2.30D-06 ErrMax= 2.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.41D-09 BMatP= 2.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.617D-02 0.665D-01 0.879D-01 0.379D+00 0.472D+00 Coeff: -0.617D-02 0.665D-01 0.879D-01 0.379D+00 0.472D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.78D-08 MaxDP=9.14D-06 DE=-1.73D-08 OVMax= 1.45D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.57D-08 CP: 1.00D+00 1.09D+00 5.22D-01 8.04D-01 6.19D-01 E= -3496.10094920758 Delta-E= -0.000000005861 Rises=F Damp=F DIIS: error= 3.26D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10094920758 IErMin= 6 ErrMin= 3.26D-07 ErrMax= 3.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-10 BMatP= 7.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.632D-03 0.382D-02 0.177D-01 0.112D+00 0.228D+00 0.639D+00 Coeff: -0.632D-03 0.382D-02 0.177D-01 0.112D+00 0.228D+00 0.639D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=2.57D-06 DE=-5.86D-09 OVMax= 4.49D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.60D-08 CP: 1.00D+00 1.09D+00 5.28D-01 8.15D-01 6.51D-01 CP: 6.91D-01 E= -3496.10094920799 Delta-E= -0.000000000415 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10094920799 IErMin= 7 ErrMin= 1.89D-07 ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-11 BMatP= 3.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-03-0.464D-02 0.220D-02 0.315D-01 0.932D-01 0.384D+00 Coeff-Com: 0.493D+00 Coeff: 0.235D-03-0.464D-02 0.220D-02 0.315D-01 0.932D-01 0.384D+00 Coeff: 0.493D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=1.51D-06 DE=-4.15D-10 OVMax= 2.42D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.71D-09 CP: 1.00D+00 1.09D+00 5.27D-01 8.17D-01 6.59D-01 CP: 7.42D-01 5.81D-01 E= -3496.10094920754 Delta-E= 0.000000000451 Rises=F Damp=F DIIS: error= 7.57D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -3496.10094920799 IErMin= 8 ErrMin= 7.57D-08 ErrMax= 7.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 6.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-03-0.366D-02-0.103D-02 0.507D-02 0.299D-01 0.165D+00 Coeff-Com: 0.328D+00 0.476D+00 Coeff: 0.241D-03-0.366D-02-0.103D-02 0.507D-02 0.299D-01 0.165D+00 Coeff: 0.328D+00 0.476D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.69D-09 MaxDP=4.98D-07 DE= 4.51D-10 OVMax= 7.13D-07 SCF Done: E(RB3LYP) = -3496.10094921 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0075 KE= 3.470076599611D+03 PE=-2.664159178204D+04 EE= 1.044085161994D+04 Leave Link 502 at Thu Oct 23 15:28:49 2014, MaxMem= 1048576000 cpu: 1850.7 (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 15:28:50 2014, MaxMem= 1048576000 cpu: 5.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 15:28:50 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 15:30:19 2014, MaxMem= 1048576000 cpu: 710.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.68234859D-01 1.90007839D-02 1.73838033D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063370 -0.000017175 0.000109008 2 6 -0.000088934 0.000042715 0.000062589 3 6 0.000056184 -0.000014437 -0.000003492 4 6 -0.000002579 -0.000098906 -0.000078132 5 6 0.000048538 0.000037492 -0.000004058 6 1 -0.000004148 -0.000005678 -0.000010173 7 1 -0.000009822 0.000012713 -0.000008923 8 1 -0.000003829 0.000000176 0.000021524 9 1 0.000019595 0.000011924 -0.000017052 10 8 0.000045012 -0.000038262 -0.000047985 11 8 0.000082274 -0.000037332 -0.000039971 12 8 -0.000023661 0.000005104 0.000013445 13 1 0.000011995 0.000009139 -0.000009257 14 8 0.000002802 0.000071050 0.000049058 15 1 -0.000007492 -0.000006169 -0.000018609 16 6 0.000078695 -0.000020047 -0.000033666 17 8 0.000022408 -0.000088341 -0.000001415 18 8 -0.000037050 0.000032982 -0.000028370 19 6 -0.000073837 0.000071375 0.000005146 20 1 0.000018853 -0.000026010 -0.000010275 21 1 -0.000012188 0.000008388 -0.000009605 22 1 0.000002938 -0.000016469 0.000009301 23 6 -0.000164455 0.000035830 0.000014398 24 6 -0.000066631 -0.000262390 -0.000008379 25 6 -0.000015637 0.000096236 0.000069040 26 6 0.000064150 0.000034512 0.000006532 27 6 0.000007632 0.000045826 -0.000008729 28 1 0.000004195 -0.000010223 -0.000007278 29 1 -0.000007128 -0.000007622 -0.000007441 30 1 -0.000003686 0.000002396 0.000000338 31 1 0.000002125 -0.000007266 -0.000011446 32 1 -0.000001469 0.000036361 0.000006629 33 8 0.000050008 0.000083193 -0.000013710 34 8 0.000031542 0.000059734 0.000051047 35 8 0.000031161 -0.000043058 -0.000057647 36 1 0.000007122 0.000009625 0.000001560 37 8 -0.000057522 -0.000003682 -0.000011722 38 1 0.000012612 -0.000011045 0.000004303 39 6 0.000176680 0.000005040 0.000006210 40 8 -0.000031135 0.000023063 -0.000016514 41 8 -0.000155235 -0.000017751 0.000013589 42 6 -0.000071138 -0.000036513 -0.000130522 43 6 -0.000097802 0.000088302 -0.000047885 44 6 0.000039470 -0.000007637 -0.000043685 45 6 0.000060253 0.000036871 -0.000010784 46 6 0.000000773 0.000012713 0.000052111 47 1 0.000009111 0.000017890 0.000017044 48 1 0.000001292 -0.000002102 0.000004198 49 1 -0.000015036 0.000000399 -0.000000018 50 1 0.000004885 0.000019328 -0.000006229 51 1 0.000004267 -0.000024849 -0.000000028 52 8 0.000087661 -0.000053208 0.000116840 53 8 0.000022986 -0.000019513 0.000048402 54 8 -0.000023301 -0.000010694 0.000032562 55 1 0.000013458 0.000003344 -0.000001845 56 8 -0.000051395 -0.000021798 -0.000028365 57 1 0.000014920 0.000001020 0.000025668 58 6 -0.000077627 -0.000105765 -0.000043805 59 8 -0.000035767 0.000191375 0.000094648 60 8 0.000038971 0.000011803 0.000032690 61 6 0.000033778 -0.000049255 0.000009721 62 1 0.000001399 0.000004181 0.000003584 63 1 0.000004235 0.000027465 -0.000027800 64 1 -0.000005254 0.000006529 -0.000000537 65 6 0.000020481 -0.000003031 0.000014360 66 6 0.000001119 -0.000010186 -0.000017151 67 6 -0.000005625 0.000016742 0.000008042 68 6 0.000011334 -0.000024008 0.000011888 69 6 0.000017221 0.000026187 -0.000034487 70 1 -0.000008638 -0.000012061 -0.000002458 71 1 -0.000001391 -0.000000144 0.000009835 72 1 -0.000004737 -0.000001170 -0.000001151 73 1 -0.000003207 -0.000001720 0.000007077 74 1 -0.000001565 0.000001213 0.000006698 75 8 -0.000000942 0.000001994 0.000005845 76 8 -0.000009321 0.000012333 0.000017415 77 1 -0.000004782 -0.000007272 0.000000087 78 8 -0.000001407 -0.000009179 0.000005476 79 1 0.000003027 0.000000977 0.000005755 80 8 0.000009629 0.000006609 -0.000018498 81 1 -0.000000444 -0.000006855 0.000018008 82 6 -0.000003774 -0.000017107 0.000018019 83 8 0.000012611 0.000009169 -0.000012932 84 8 -0.000011233 0.000021341 -0.000014137 85 6 -0.000004287 -0.000013245 0.000004410 86 1 0.000000412 0.000001822 -0.000002017 87 1 -0.000000454 0.000000256 0.000000132 88 1 -0.000001210 -0.000000501 -0.000003648 89 6 0.000004497 -0.000009535 -0.000023653 90 1 0.000002011 -0.000001921 0.000009068 91 1 -0.000000221 0.000003456 0.000004459 92 1 -0.000005443 0.000000928 0.000006131 93 19 0.000079487 -0.000077995 -0.000098402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262390 RMS 0.000043063 Leave Link 716 at Thu Oct 23 15:30:19 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. Internal Forces: Max 0.000108190 RMS 0.000019085 Search for a local minimum. Step number 50 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19085D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 49 50 DE= -2.29D-06 DEPred=-1.38D-06 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-02 DXNew= 2.4175D+00 1.0387D-01 Trust test= 1.65D+00 RLast= 3.46D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 ITU= 1 1 1 1 1 1 0 1 1 0 -1 1 0 1 1 1 1 1 1 1 ITU= 0 0 -1 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00040 0.00125 0.00206 0.00243 0.00275 Eigenvalues --- 0.00328 0.00407 0.00494 0.00564 0.00576 Eigenvalues --- 0.00631 0.00830 0.00901 0.01045 0.01118 Eigenvalues --- 0.01153 0.01215 0.01343 0.01401 0.01435 Eigenvalues --- 0.01482 0.01488 0.01503 0.01508 0.01514 Eigenvalues --- 0.01548 0.01567 0.01588 0.01652 0.01678 Eigenvalues --- 0.01715 0.01815 0.01846 0.01941 0.02105 Eigenvalues --- 0.02155 0.02230 0.02241 0.02260 0.02316 Eigenvalues --- 0.02398 0.02490 0.02531 0.02761 0.02850 Eigenvalues --- 0.03146 0.03250 0.03299 0.03567 0.03641 Eigenvalues --- 0.03858 0.03911 0.04091 0.04242 0.04297 Eigenvalues --- 0.04345 0.04498 0.04516 0.04550 0.04638 Eigenvalues --- 0.04684 0.04790 0.04891 0.04968 0.05005 Eigenvalues --- 0.05038 0.05085 0.05226 0.05261 0.05283 Eigenvalues --- 0.05311 0.05346 0.05478 0.05593 0.05829 Eigenvalues --- 0.05926 0.06001 0.06047 0.06088 0.06271 Eigenvalues --- 0.06290 0.06346 0.06540 0.06617 0.06700 Eigenvalues --- 0.06791 0.06841 0.07002 0.07071 0.07124 Eigenvalues --- 0.07192 0.07299 0.07385 0.07405 0.07478 Eigenvalues --- 0.07856 0.07905 0.08217 0.08232 0.08324 Eigenvalues --- 0.08415 0.08499 0.08593 0.09183 0.09420 Eigenvalues --- 0.09813 0.10289 0.10324 0.10331 0.10362 Eigenvalues --- 0.10530 0.10741 0.10786 0.10811 0.10841 Eigenvalues --- 0.10933 0.11130 0.11384 0.11906 0.12046 Eigenvalues --- 0.12627 0.12996 0.13671 0.14193 0.14883 Eigenvalues --- 0.15412 0.15541 0.15872 0.15896 0.15901 Eigenvalues --- 0.15977 0.15992 0.15994 0.15998 0.16002 Eigenvalues --- 0.16003 0.16011 0.16023 0.16031 0.16036 Eigenvalues --- 0.16045 0.16067 0.16214 0.16234 0.16463 Eigenvalues --- 0.16727 0.17054 0.17268 0.17978 0.17994 Eigenvalues --- 0.18644 0.18798 0.18932 0.19384 0.19498 Eigenvalues --- 0.19880 0.20112 0.20152 0.20353 0.21045 Eigenvalues --- 0.21673 0.22006 0.23145 0.23907 0.23999 Eigenvalues --- 0.24301 0.24583 0.24630 0.24926 0.25000 Eigenvalues --- 0.25035 0.25226 0.25390 0.25491 0.25753 Eigenvalues --- 0.25897 0.26106 0.26198 0.26437 0.26623 Eigenvalues --- 0.26940 0.27045 0.27204 0.27311 0.27555 Eigenvalues --- 0.27734 0.28913 0.29021 0.29147 0.29902 Eigenvalues --- 0.30359 0.30726 0.30972 0.31088 0.31204 Eigenvalues --- 0.31316 0.31457 0.31472 0.31507 0.31573 Eigenvalues --- 0.31610 0.31637 0.31667 0.31758 0.31807 Eigenvalues --- 0.31862 0.31909 0.31950 0.32101 0.32220 Eigenvalues --- 0.32611 0.33946 0.34137 0.34226 0.34231 Eigenvalues --- 0.34240 0.34242 0.34246 0.34277 0.34380 Eigenvalues --- 0.34456 0.34459 0.34460 0.35223 0.36923 Eigenvalues --- 0.37865 0.38311 0.39190 0.39628 0.39891 Eigenvalues --- 0.40395 0.40972 0.41190 0.42000 0.42192 Eigenvalues --- 0.42827 0.43242 0.43384 0.43530 0.43616 Eigenvalues --- 0.43962 0.44143 0.44483 0.44689 0.44853 Eigenvalues --- 0.45382 0.45718 0.46013 0.46458 0.47353 Eigenvalues --- 0.49496 0.51887 0.52465 0.53108 0.54233 Eigenvalues --- 0.55420 0.56142 0.57203 0.57738 0.58036 Eigenvalues --- 0.58069 0.58119 0.58179 0.58204 0.60549 Eigenvalues --- 0.68783 0.76154 0.91213 0.96935 0.98198 Eigenvalues --- 0.98922 1.15186 2.72788 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-4.42573303D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.56D-06 SmlDif= 1.00D-05 RMS Error= 0.6288528393D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.66827 -0.26518 -0.94465 0.48030 0.06126 Iteration 1 RMS(Cart)= 0.00202379 RMS(Int)= 0.00000434 Iteration 2 RMS(Cart)= 0.00000922 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 ITry= 1 IFail=0 DXMaxC= 1.82D-02 DCOld= 1.00D+10 DXMaxT= 1.44D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53724 -0.00004 0.00001 -0.00004 -0.00003 2.53721 R2 2.57308 0.00003 -0.00005 0.00007 0.00002 2.57310 R3 2.83834 -0.00003 -0.00017 0.00004 -0.00013 2.83821 R4 2.88982 -0.00004 -0.00001 -0.00005 -0.00006 2.88975 R5 2.06259 0.00000 0.00002 0.00000 0.00002 2.06261 R6 2.74302 -0.00003 -0.00017 0.00001 -0.00015 2.74286 R7 2.62365 0.00002 0.00009 0.00005 0.00014 2.62379 R8 2.89187 0.00000 -0.00003 -0.00001 -0.00004 2.89184 R9 2.07451 0.00001 0.00001 0.00001 0.00002 2.07453 R10 2.67166 0.00002 0.00006 0.00000 0.00005 2.67171 R11 2.84996 0.00005 0.00005 0.00004 0.00009 2.85005 R12 2.07638 0.00001 0.00004 0.00000 0.00004 2.07643 R13 2.70257 -0.00008 -0.00020 -0.00004 -0.00024 2.70233 R14 2.04877 0.00002 -0.00004 0.00003 0.00000 2.04877 R15 2.71358 -0.00004 0.00005 -0.00002 0.00003 2.71361 R16 1.83583 0.00001 0.00001 0.00000 0.00001 1.83584 R17 1.83327 -0.00001 -0.00001 -0.00001 -0.00002 1.83325 R18 2.52322 -0.00001 0.00014 -0.00001 0.00012 2.52335 R19 2.30745 -0.00001 0.00001 -0.00002 -0.00001 2.30744 R20 2.72952 0.00006 0.00022 0.00001 0.00023 2.72975 R21 2.06457 0.00001 -0.00003 0.00002 -0.00002 2.06455 R22 2.06161 0.00000 -0.00002 0.00001 -0.00001 2.06160 R23 2.06159 -0.00001 -0.00001 -0.00002 -0.00002 2.06157 R24 2.96144 -0.00006 0.00015 -0.00012 0.00002 2.96146 R25 2.07029 0.00000 0.00003 -0.00001 0.00002 2.07031 R26 2.67986 0.00004 -0.00003 0.00010 0.00007 2.67993 R27 2.90088 -0.00003 0.00006 -0.00005 0.00001 2.90089 R28 2.91981 -0.00006 -0.00008 -0.00010 -0.00018 2.91964 R29 2.06801 0.00000 -0.00009 -0.00003 -0.00011 2.06790 R30 2.69715 0.00008 0.00067 0.00003 0.00070 2.69785 R31 2.65067 0.00002 -0.00036 0.00007 -0.00029 2.65038 R32 2.92280 -0.00001 -0.00017 -0.00003 -0.00020 2.92260 R33 2.07713 0.00000 -0.00005 0.00003 -0.00002 2.07712 R34 2.67244 0.00007 0.00033 0.00000 0.00033 2.67277 R35 2.90136 -0.00001 -0.00011 0.00000 -0.00011 2.90124 R36 2.08140 0.00000 -0.00002 0.00001 -0.00001 2.08139 R37 2.67042 0.00005 0.00010 0.00000 0.00010 2.67052 R38 2.06252 0.00000 -0.00001 0.00002 0.00000 2.06252 R39 5.63851 0.00000 -0.00079 -0.00070 -0.00148 5.63703 R40 2.72400 -0.00002 -0.00007 0.00001 -0.00006 2.72394 R41 5.69122 -0.00004 -0.00229 -0.00169 -0.00398 5.68725 R42 1.85377 0.00000 -0.00004 0.00001 -0.00003 1.85374 R43 1.83599 0.00001 -0.00001 0.00001 -0.00001 1.83598 R44 2.51271 0.00004 0.00009 0.00007 0.00016 2.51287 R45 2.30093 -0.00006 -0.00008 -0.00002 -0.00010 2.30082 R46 2.73131 -0.00001 0.00000 -0.00003 -0.00003 2.73128 R47 5.12687 0.00006 0.00155 0.00010 0.00165 5.12852 R48 2.90964 -0.00002 -0.00007 -0.00002 -0.00009 2.90954 R49 2.07432 -0.00001 -0.00002 -0.00002 -0.00005 2.07427 R50 2.69951 0.00011 0.00025 0.00003 0.00029 2.69979 R51 2.88124 0.00002 -0.00003 -0.00002 -0.00006 2.88118 R52 2.89676 0.00002 -0.00006 0.00006 0.00000 2.89677 R53 2.07102 0.00000 0.00000 0.00000 0.00000 2.07102 R54 2.72985 -0.00005 -0.00004 -0.00003 -0.00008 2.72977 R55 2.63846 0.00006 0.00006 0.00003 0.00009 2.63855 R56 2.93084 0.00000 0.00001 0.00006 0.00006 2.93090 R57 2.07858 0.00001 -0.00001 0.00001 0.00000 2.07858 R58 2.68085 -0.00003 0.00008 -0.00005 0.00003 2.68088 R59 2.91944 0.00000 0.00005 0.00001 0.00006 2.91950 R60 2.07482 -0.00001 0.00000 0.00000 0.00000 2.07482 R61 2.69727 0.00004 -0.00008 0.00006 -0.00003 2.69725 R62 2.05803 0.00000 0.00000 0.00002 0.00001 2.05804 R63 2.72230 -0.00002 0.00013 -0.00005 0.00009 2.72239 R64 1.83931 0.00001 0.00000 0.00000 0.00000 1.83931 R65 1.83473 0.00001 0.00000 0.00000 0.00000 1.83474 R66 2.55382 0.00010 0.00008 0.00008 0.00016 2.55398 R67 2.27976 -0.00004 -0.00002 -0.00001 -0.00004 2.27973 R68 2.73769 -0.00005 -0.00004 -0.00004 -0.00007 2.73762 R69 5.45298 -0.00005 -0.00206 -0.00068 -0.00274 5.45025 R70 2.06174 0.00000 0.00003 0.00002 0.00005 2.06179 R71 2.06340 0.00000 0.00004 -0.00003 0.00000 2.06341 R72 2.05956 0.00000 -0.00001 0.00000 -0.00001 2.05955 R73 7.45006 0.00003 0.00378 0.00403 0.00780 7.45786 R74 2.89102 0.00000 -0.00003 0.00003 0.00000 2.89102 R75 2.08138 0.00000 0.00002 0.00000 0.00001 2.08140 R76 2.68838 0.00000 -0.00004 0.00002 -0.00002 2.68836 R77 2.89124 -0.00001 0.00003 -0.00001 0.00001 2.89126 R78 2.91038 0.00000 -0.00006 0.00001 -0.00004 2.91033 R79 2.06832 0.00000 0.00000 0.00001 0.00001 2.06832 R80 2.67532 0.00000 0.00005 -0.00001 0.00003 2.67536 R81 2.67260 0.00001 0.00004 -0.00001 0.00003 2.67263 R82 2.91182 0.00000 0.00003 -0.00002 0.00000 2.91182 R83 2.07023 -0.00001 0.00001 0.00000 0.00001 2.07023 R84 2.66358 -0.00001 -0.00001 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D288 3.07781 0.00000 0.00156 -0.00026 0.00130 3.07910 D289 3.09788 0.00000 0.00009 0.00001 0.00009 3.09797 D290 0.00707 -0.00001 0.00008 -0.00002 0.00006 0.00713 D291 1.07000 0.00000 -0.00016 -0.00006 -0.00022 1.06978 D292 -3.12858 0.00000 -0.00017 -0.00005 -0.00022 -3.12881 D293 -1.03941 0.00000 -0.00018 -0.00006 -0.00024 -1.03964 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.018241 0.001800 NO RMS Displacement 0.002021 0.001200 NO Predicted change in Energy=-1.067755D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 15:30:20 2014, MaxMem= 1048576000 cpu: 3.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -3.578297 -0.522825 1.771832 2 6 0 -4.421974 -0.907206 -0.446872 3 6 0 -5.774250 -1.191009 0.208287 4 6 0 -5.555271 -2.001715 1.487586 5 6 0 -4.462006 -1.374676 2.315957 6 1 0 -6.360998 -1.796988 -0.494327 7 1 0 -6.496416 -1.993504 2.054626 8 1 0 -4.388070 -1.625490 3.368112 9 1 0 -3.937580 -1.850264 -0.706389 10 8 0 -3.552295 -0.175128 0.455603 11 8 0 -4.641856 -0.082623 -1.542095 12 8 0 -6.432012 0.009300 0.562503 13 1 0 -6.500671 0.536425 -0.250643 14 8 0 -5.225670 -3.325146 1.057680 15 1 0 -5.094796 -3.881785 1.841358 16 6 0 -2.424394 0.107526 2.497724 17 8 0 -2.540537 0.484413 3.773454 18 8 0 -1.350010 0.261030 1.938183 19 6 0 -3.793138 0.748928 4.442532 20 1 0 -4.056578 -0.100858 5.076603 21 1 0 -3.608023 1.622784 5.068860 22 1 0 -4.594775 0.951518 3.730862 23 6 0 -2.723097 1.038666 -2.742792 24 6 0 -1.232045 -0.583081 -1.768423 25 6 0 -1.910150 -1.826285 -2.386208 26 6 0 -3.182939 -1.398824 -3.153786 27 6 0 -3.827460 -0.073082 -2.724762 28 1 0 -2.754487 1.497309 -3.737235 29 1 0 -2.184002 -2.491326 -1.555013 30 1 0 -2.823104 -1.205383 -4.176641 31 1 0 -4.556452 0.188715 -3.493704 32 1 0 -1.691358 -0.396431 -0.792899 33 8 0 -1.394615 0.561636 -2.605888 34 8 0 0.135787 -0.701882 -1.482089 35 8 0 -1.133376 -2.535985 -3.331403 36 1 0 -0.400558 -2.976103 -2.850207 37 8 0 -4.182102 -2.398192 -3.151268 38 1 0 -3.796568 -3.187941 -3.565497 39 6 0 -2.988378 2.167926 -1.737364 40 8 0 -4.136588 2.780966 -2.009465 41 8 0 -2.222794 2.495647 -0.849168 42 6 0 2.020763 0.428979 -2.481153 43 6 0 2.818812 -0.565056 -0.393844 44 6 0 3.130726 -1.748279 -1.317144 45 6 0 1.991098 -2.031522 -2.330316 46 6 0 1.091418 -0.796222 -2.557093 47 1 0 2.894897 0.232343 -3.115244 48 1 0 3.265027 -2.624599 -0.666076 49 1 0 2.484676 -2.257294 -3.284727 50 1 0 0.588239 -0.847061 -3.521611 51 1 0 1.999553 -0.831767 0.283472 52 8 0 2.435198 0.618899 -1.127171 53 8 0 3.972858 -0.257262 0.329328 54 8 0 4.299627 -1.484407 -2.076516 55 1 0 4.972182 -1.154715 -1.454962 56 8 0 1.164529 -3.120388 -1.919954 57 1 0 1.685028 -3.937931 -1.977849 58 6 0 1.389080 1.695462 -3.048229 59 8 0 1.256679 2.692632 -2.145626 60 8 0 1.084855 1.783138 -4.212322 61 6 0 0.762765 3.941949 -2.687799 62 1 0 1.371157 4.246172 -3.540857 63 1 0 -0.276635 3.826743 -3.001862 64 1 0 0.846472 4.663942 -1.875682 65 6 0 4.998670 -0.464637 2.488027 66 6 0 6.276822 1.522457 2.247014 67 6 0 5.157186 2.249828 1.479420 68 6 0 3.786763 1.650327 1.849315 69 6 0 3.815970 0.117368 1.711517 70 1 0 4.834664 -0.263323 3.558408 71 1 0 5.329225 2.087715 0.409706 72 1 0 3.559904 1.898782 2.891410 73 1 0 2.885542 -0.315814 2.095750 74 1 0 7.256944 1.816426 1.858563 75 8 0 6.227981 0.118377 2.072418 76 8 0 6.127330 1.903765 3.600705 77 1 0 6.928898 1.650001 4.086002 78 8 0 5.227589 3.641484 1.691580 79 1 0 5.334264 3.769051 2.650260 80 8 0 2.727895 2.210870 1.077900 81 1 0 2.939055 2.051195 0.137511 82 6 0 5.063654 -1.984637 2.326033 83 8 0 6.288696 -2.463146 2.539387 84 8 0 4.083834 -2.661678 2.084550 85 6 0 6.424499 -3.897993 2.461209 86 1 0 6.158063 -4.249058 1.461422 87 1 0 7.473757 -4.099184 2.673064 88 1 0 5.778702 -4.380929 3.198242 89 6 0 -4.516566 3.868347 -1.136424 90 1 0 -3.749508 4.645775 -1.144578 91 1 0 -5.453653 4.247893 -1.540962 92 1 0 -4.655422 3.496065 -0.118866 93 19 0 0.103404 1.715281 0.310599 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0768698 0.0336713 0.0324072 Leave Link 202 at Thu Oct 23 15:30:20 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 9234.9003344669 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 15:30:20 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= 1.02D-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= 818 820 822 828 829 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 15:30:23 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 15:30:23 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_input0817-190058/Gau-87268.chk" B after Tr= 0.000200 -0.000007 -0.000177 Rot= 1.000000 -0.000012 -0.000011 -0.000009 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 15:30:25 2014, MaxMem= 1048576000 cpu: 18.4 (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= -3496.10092352433 DIIS: error= 1.14D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10092352433 IErMin= 1 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-05 BMatP= 1.43D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.900 Goal= None Shift= 0.000 RMSDP=7.39D-06 MaxDP=7.81D-04 OVMax= 8.52D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.39D-06 CP: 1.00D+00 E= -3496.10095061497 Delta-E= -0.000027090640 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10095061497 IErMin= 2 ErrMin= 1.29D-05 ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-07 BMatP= 1.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.643D-01 0.106D+01 Coeff: -0.643D-01 0.106D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=1.35D-04 DE=-2.71D-05 OVMax= 2.11D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.33D-06 CP: 1.00D+00 1.07D+00 E= -3496.10095059240 Delta-E= 0.000000022570 Rises=F Damp=F DIIS: error= 2.52D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.10095061497 IErMin= 2 ErrMin= 1.29D-05 ErrMax= 2.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-07 BMatP= 2.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-01 0.671D+00 0.381D+00 Coeff: -0.520D-01 0.671D+00 0.381D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.88D-07 MaxDP=1.15D-04 DE= 2.26D-08 OVMax= 1.80D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.96D-07 CP: 1.00D+00 1.08D+00 4.94D-01 E= -3496.10095099009 Delta-E= -0.000000397689 Rises=F Damp=F DIIS: error= 5.31D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10095099009 IErMin= 4 ErrMin= 5.31D-06 ErrMax= 5.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 2.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-01 0.215D+00 0.202D+00 0.602D+00 Coeff: -0.184D-01 0.215D+00 0.202D+00 0.602D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.98D-07 MaxDP=2.52D-05 DE=-3.98D-07 OVMax= 4.15D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.61D-07 CP: 1.00D+00 1.09D+00 5.07D-01 7.22D-01 E= -3496.10095100538 Delta-E= -0.000000015294 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10095100538 IErMin= 5 ErrMin= 1.70D-06 ErrMax= 1.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-09 BMatP= 2.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.579D-02 0.620D-01 0.837D-01 0.366D+00 0.494D+00 Coeff: -0.579D-02 0.620D-01 0.837D-01 0.366D+00 0.494D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.93D-08 MaxDP=7.07D-06 DE=-1.53D-08 OVMax= 1.06D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.65D-08 CP: 1.00D+00 1.09D+00 5.21D-01 7.88D-01 6.56D-01 E= -3496.10095100860 Delta-E= -0.000000003221 Rises=F Damp=F DIIS: error= 2.70D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10095100860 IErMin= 6 ErrMin= 2.70D-07 ErrMax= 2.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-10 BMatP= 4.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-03 0.178D-02 0.151D-01 0.999D-01 0.234D+00 0.649D+00 Coeff: -0.459D-03 0.178D-02 0.151D-01 0.999D-01 0.234D+00 0.649D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.12D-08 MaxDP=1.95D-06 DE=-3.22D-09 OVMax= 2.09D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.33D-08 CP: 1.00D+00 1.09D+00 5.26D-01 8.02D-01 6.85D-01 CP: 7.04D-01 E= -3496.10095100897 Delta-E= -0.000000000364 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10095100897 IErMin= 7 ErrMin= 1.09D-07 ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-11 BMatP= 2.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-03-0.545D-02 0.455D-03 0.213D-01 0.848D-01 0.357D+00 Coeff-Com: 0.542D+00 Coeff: 0.317D-03-0.545D-02 0.455D-03 0.213D-01 0.848D-01 0.357D+00 Coeff: 0.542D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.79D-09 MaxDP=8.03D-07 DE=-3.64D-10 OVMax= 1.62D-06 SCF Done: E(RB3LYP) = -3496.10095101 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0075 KE= 3.470076060268D+03 PE=-2.664226238488D+04 EE= 1.044118503913D+04 Leave Link 502 at Thu Oct 23 15:33:48 2014, MaxMem= 1048576000 cpu: 1617.5 (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 15:33:49 2014, MaxMem= 1048576000 cpu: 5.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 15:33:49 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 15:35:20 2014, MaxMem= 1048576000 cpu: 724.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.68197443D-01 1.57086733D-02 1.73549583D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063919 -0.000022568 0.000056967 2 6 -0.000064119 0.000021184 0.000036147 3 6 0.000036926 -0.000003218 -0.000012014 4 6 -0.000006937 -0.000035141 -0.000036593 5 6 0.000044875 0.000018459 -0.000012682 6 1 -0.000001957 -0.000000527 -0.000009750 7 1 -0.000001070 -0.000002209 -0.000011313 8 1 -0.000005373 0.000012931 0.000020903 9 1 -0.000000482 0.000007915 0.000005671 10 8 0.000019066 0.000003356 -0.000042385 11 8 0.000090539 -0.000036228 -0.000023424 12 8 -0.000018921 -0.000002073 0.000004434 13 1 0.000002359 0.000011335 -0.000008444 14 8 0.000013979 0.000023375 0.000019103 15 1 -0.000010919 -0.000006450 -0.000009840 16 6 0.000107041 0.000000279 0.000039858 17 8 -0.000024469 -0.000076524 -0.000015497 18 8 -0.000043157 0.000009216 -0.000026600 19 6 -0.000012506 0.000044793 -0.000018708 20 1 0.000012839 -0.000019903 -0.000002321 21 1 -0.000015909 0.000008195 -0.000007020 22 1 -0.000004760 -0.000013607 0.000010203 23 6 -0.000176803 0.000041737 -0.000021233 24 6 -0.000084468 -0.000096221 -0.000101307 25 6 0.000049169 0.000001386 -0.000003918 26 6 0.000012042 0.000021315 0.000011476 27 6 0.000015746 0.000056797 0.000008598 28 1 0.000010005 0.000002007 0.000002142 29 1 -0.000003679 -0.000005767 -0.000013483 30 1 -0.000007295 0.000007673 0.000001840 31 1 0.000004186 -0.000008095 -0.000007742 32 1 -0.000004731 0.000032965 0.000019579 33 8 0.000032726 -0.000013409 0.000057773 34 8 0.000069707 0.000025499 0.000098551 35 8 -0.000022464 -0.000005272 0.000002547 36 1 0.000016943 0.000005451 -0.000001264 37 8 -0.000034402 0.000015008 -0.000032955 38 1 0.000014471 -0.000020090 0.000013777 39 6 0.000100761 -0.000014411 0.000009029 40 8 -0.000013676 0.000015957 -0.000021698 41 8 -0.000070850 -0.000021293 0.000005033 42 6 -0.000035350 -0.000034597 -0.000022249 43 6 -0.000056614 0.000090411 -0.000020335 44 6 0.000062487 -0.000017952 -0.000051415 45 6 0.000048302 0.000055787 -0.000005165 46 6 0.000010400 0.000001408 0.000014515 47 1 0.000009137 0.000007772 0.000000103 48 1 -0.000008294 0.000001358 0.000007853 49 1 -0.000007229 0.000006286 0.000002470 50 1 0.000006651 0.000015456 -0.000001001 51 1 0.000002961 -0.000018595 -0.000002885 52 8 0.000038218 -0.000046081 0.000029028 53 8 0.000010053 -0.000023664 0.000057465 54 8 -0.000052002 0.000005536 0.000020667 55 1 0.000005038 0.000004206 0.000000394 56 8 -0.000038793 -0.000031033 -0.000017153 57 1 0.000013062 -0.000000224 0.000017210 58 6 -0.000023232 -0.000049678 -0.000018921 59 8 -0.000050529 0.000123577 0.000052947 60 8 0.000010284 0.000004923 0.000016836 61 6 0.000026008 -0.000019479 -0.000010866 62 1 0.000004243 0.000002279 0.000005263 63 1 0.000008456 0.000025677 -0.000009541 64 1 -0.000002751 0.000004255 0.000000341 65 6 0.000006952 -0.000007464 0.000019680 66 6 -0.000000543 -0.000025641 0.000002717 67 6 -0.000006013 0.000008912 -0.000005545 68 6 0.000011316 -0.000005849 0.000017796 69 6 0.000008944 0.000008356 -0.000051064 70 1 -0.000004777 -0.000009696 -0.000005641 71 1 0.000001212 -0.000003055 0.000009526 72 1 0.000003098 -0.000001443 -0.000001336 73 1 -0.000000738 -0.000004129 0.000009021 74 1 -0.000003279 0.000003028 0.000006590 75 8 -0.000000988 0.000008833 -0.000005538 76 8 -0.000008336 0.000008652 0.000006565 77 1 0.000000045 0.000002192 0.000001699 78 8 0.000001957 -0.000005026 0.000003546 79 1 -0.000001281 0.000003005 0.000011181 80 8 0.000000766 -0.000016389 -0.000010055 81 1 0.000000405 0.000007801 0.000012640 82 6 -0.000003719 -0.000014289 0.000015103 83 8 0.000012555 -0.000005658 -0.000014282 84 8 -0.000010048 0.000016147 -0.000006320 85 6 -0.000003595 0.000011846 0.000006440 86 1 0.000000357 -0.000001517 -0.000002572 87 1 -0.000000472 -0.000003281 0.000000201 88 1 -0.000001993 -0.000003477 -0.000003757 89 6 0.000005764 -0.000005009 -0.000018562 90 1 0.000000437 -0.000001357 0.000007781 91 1 0.000000157 0.000003675 0.000003907 92 1 -0.000004545 -0.000003668 0.000003362 93 19 0.000055345 -0.000056956 -0.000062088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176803 RMS 0.000030488 Leave Link 716 at Thu Oct 23 15:35:20 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124251 RMS 0.000015281 Search for a local minimum. Step number 51 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15281D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 49 50 51 DE= -1.80D-06 DEPred=-1.07D-06 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-02 DXNew= 2.4175D+00 9.0029D-02 Trust test= 1.69D+00 RLast= 3.00D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= -1 1 1 1 1 1 1 0 1 1 0 -1 1 0 1 1 1 1 1 1 ITU= 1 0 0 -1 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00042 0.00117 0.00203 0.00249 0.00273 Eigenvalues --- 0.00310 0.00403 0.00479 0.00538 0.00565 Eigenvalues --- 0.00651 0.00829 0.00893 0.01017 0.01064 Eigenvalues --- 0.01160 0.01226 0.01319 0.01366 0.01428 Eigenvalues --- 0.01470 0.01484 0.01503 0.01508 0.01511 Eigenvalues --- 0.01551 0.01566 0.01607 0.01653 0.01697 Eigenvalues --- 0.01715 0.01783 0.01843 0.01943 0.02123 Eigenvalues --- 0.02149 0.02232 0.02245 0.02258 0.02325 Eigenvalues --- 0.02406 0.02495 0.02544 0.02764 0.02854 Eigenvalues --- 0.03136 0.03223 0.03281 0.03548 0.03638 Eigenvalues --- 0.03830 0.03877 0.04103 0.04198 0.04289 Eigenvalues --- 0.04342 0.04498 0.04508 0.04539 0.04626 Eigenvalues --- 0.04685 0.04787 0.04891 0.04953 0.04993 Eigenvalues --- 0.05031 0.05091 0.05234 0.05262 0.05293 Eigenvalues --- 0.05340 0.05370 0.05473 0.05571 0.05818 Eigenvalues --- 0.05915 0.05968 0.06007 0.06062 0.06269 Eigenvalues --- 0.06279 0.06347 0.06538 0.06613 0.06715 Eigenvalues --- 0.06789 0.06818 0.07018 0.07070 0.07128 Eigenvalues --- 0.07192 0.07293 0.07384 0.07434 0.07462 Eigenvalues --- 0.07851 0.07932 0.08220 0.08251 0.08340 Eigenvalues --- 0.08425 0.08472 0.08574 0.09180 0.09386 Eigenvalues --- 0.09809 0.10282 0.10298 0.10332 0.10361 Eigenvalues --- 0.10524 0.10741 0.10787 0.10811 0.10843 Eigenvalues --- 0.10956 0.11134 0.11399 0.11884 0.12064 Eigenvalues --- 0.12561 0.13022 0.13677 0.14165 0.14882 Eigenvalues --- 0.15209 0.15475 0.15848 0.15893 0.15914 Eigenvalues --- 0.15979 0.15991 0.15996 0.15999 0.16000 Eigenvalues --- 0.16004 0.16018 0.16023 0.16031 0.16038 Eigenvalues --- 0.16051 0.16068 0.16215 0.16223 0.16329 Eigenvalues --- 0.16643 0.17055 0.17243 0.17950 0.18002 Eigenvalues --- 0.18605 0.18781 0.18965 0.19368 0.19499 Eigenvalues --- 0.19906 0.20102 0.20159 0.20439 0.21088 Eigenvalues --- 0.21640 0.22019 0.23164 0.23922 0.24005 Eigenvalues --- 0.24289 0.24484 0.24637 0.24926 0.25000 Eigenvalues --- 0.25042 0.25224 0.25357 0.25434 0.25748 Eigenvalues --- 0.25899 0.26037 0.26255 0.26374 0.26628 Eigenvalues --- 0.26872 0.26991 0.27101 0.27285 0.27547 Eigenvalues --- 0.27748 0.28878 0.29077 0.29216 0.29908 Eigenvalues --- 0.30262 0.30727 0.30926 0.31011 0.31204 Eigenvalues --- 0.31309 0.31454 0.31472 0.31501 0.31579 Eigenvalues --- 0.31598 0.31639 0.31668 0.31738 0.31807 Eigenvalues --- 0.31863 0.31909 0.31944 0.32101 0.32202 Eigenvalues --- 0.32678 0.33954 0.34138 0.34227 0.34231 Eigenvalues --- 0.34240 0.34242 0.34246 0.34262 0.34380 Eigenvalues --- 0.34454 0.34458 0.34460 0.35030 0.36681 Eigenvalues --- 0.37778 0.38642 0.39248 0.39571 0.39930 Eigenvalues --- 0.40354 0.40977 0.41705 0.42038 0.42100 Eigenvalues --- 0.42819 0.43247 0.43384 0.43541 0.43625 Eigenvalues --- 0.43807 0.44099 0.44266 0.44777 0.44835 Eigenvalues --- 0.45298 0.45700 0.45987 0.46410 0.47518 Eigenvalues --- 0.48631 0.52116 0.52445 0.53111 0.54206 Eigenvalues --- 0.55424 0.56151 0.57222 0.57740 0.58037 Eigenvalues --- 0.58070 0.58125 0.58180 0.58204 0.60433 Eigenvalues --- 0.68437 0.76787 0.91292 0.96938 0.98185 Eigenvalues --- 0.98824 1.14520 2.71884 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-2.93871526D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.17D-06 SmlDif= 1.00D-05 RMS Error= 0.5033818805D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.51414 -0.14593 -0.79246 0.31737 0.10688 Iteration 1 RMS(Cart)= 0.00157572 RMS(Int)= 0.00000298 Iteration 2 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000256 ITry= 1 IFail=0 DXMaxC= 8.69D-03 DCOld= 1.00D+10 DXMaxT= 1.44D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53721 -0.00004 -0.00004 -0.00002 -0.00006 2.53715 R2 2.57310 0.00004 0.00006 0.00001 0.00008 2.57318 R3 2.83821 0.00001 -0.00011 0.00006 -0.00005 2.83816 R4 2.88975 -0.00003 -0.00010 0.00000 -0.00010 2.88966 R5 2.06261 -0.00001 0.00000 0.00001 0.00001 2.06262 R6 2.74286 -0.00001 -0.00009 -0.00001 -0.00010 2.74276 R7 2.62379 0.00000 0.00009 -0.00004 0.00005 2.62385 R8 2.89184 0.00001 -0.00005 0.00004 -0.00001 2.89183 R9 2.07453 0.00001 0.00002 0.00000 0.00002 2.07455 R10 2.67171 0.00002 0.00006 0.00002 0.00008 2.67179 R11 2.85005 0.00003 0.00009 0.00001 0.00011 2.85015 R12 2.07643 0.00000 0.00003 -0.00001 0.00002 2.07644 R13 2.70233 -0.00002 -0.00024 0.00003 -0.00021 2.70211 R14 2.04877 0.00002 0.00001 0.00002 0.00003 2.04880 R15 2.71361 -0.00003 -0.00001 -0.00005 -0.00006 2.71354 R16 1.83584 0.00001 0.00001 0.00000 0.00002 1.83586 R17 1.83325 0.00000 -0.00002 0.00000 -0.00002 1.83324 R18 2.52335 -0.00004 0.00006 -0.00005 0.00001 2.52336 R19 2.30744 -0.00002 -0.00001 -0.00003 -0.00003 2.30741 R20 2.72975 0.00001 0.00021 -0.00003 0.00019 2.72994 R21 2.06455 0.00001 -0.00001 0.00001 0.00000 2.06455 R22 2.06160 0.00000 -0.00001 0.00001 0.00001 2.06161 R23 2.06157 -0.00001 -0.00003 -0.00001 -0.00003 2.06153 R24 2.96146 -0.00007 -0.00014 -0.00012 -0.00026 2.96121 R25 2.07031 0.00000 0.00002 -0.00001 0.00001 2.07033 R26 2.67993 0.00005 0.00007 0.00013 0.00020 2.68013 R27 2.90089 -0.00004 -0.00005 -0.00004 -0.00009 2.90080 R28 2.91964 -0.00002 -0.00021 0.00003 -0.00018 2.91946 R29 2.06790 0.00002 -0.00006 0.00002 -0.00004 2.06786 R30 2.69785 -0.00001 0.00048 -0.00003 0.00044 2.69829 R31 2.65038 0.00007 -0.00013 0.00012 -0.00001 2.65037 R32 2.92260 0.00002 -0.00010 0.00005 -0.00005 2.92256 R33 2.07712 0.00000 -0.00001 0.00000 -0.00001 2.07710 R34 2.67277 -0.00001 0.00026 -0.00009 0.00018 2.67295 R35 2.90124 0.00001 -0.00005 0.00001 -0.00004 2.90120 R36 2.08139 -0.00001 -0.00002 0.00001 -0.00001 2.08138 R37 2.67052 0.00002 0.00011 -0.00001 0.00010 2.67061 R38 2.06252 0.00000 0.00001 0.00000 0.00001 2.06253 R39 5.63703 0.00001 -0.00061 -0.00044 -0.00104 5.63598 R40 2.72394 0.00000 -0.00005 0.00004 -0.00002 2.72392 R41 5.68725 -0.00003 -0.00204 -0.00105 -0.00309 5.68415 R42 1.85374 0.00001 -0.00001 0.00001 0.00000 1.85374 R43 1.83598 0.00002 0.00001 0.00001 0.00002 1.83600 R44 2.51287 0.00002 0.00011 0.00004 0.00015 2.51302 R45 2.30082 -0.00003 -0.00009 -0.00003 -0.00011 2.30071 R46 2.73128 -0.00001 -0.00003 -0.00001 -0.00004 2.73124 R47 5.12852 0.00003 0.00210 0.00030 0.00240 5.13092 R48 2.90954 -0.00002 -0.00012 0.00001 -0.00011 2.90943 R49 2.07427 0.00001 -0.00002 0.00003 0.00000 2.07427 R50 2.69979 0.00004 0.00030 -0.00007 0.00023 2.70003 R51 2.88118 0.00003 0.00000 0.00002 0.00002 2.88121 R52 2.89677 0.00001 0.00001 0.00003 0.00005 2.89681 R53 2.07102 0.00000 0.00001 0.00000 0.00001 2.07103 R54 2.72977 -0.00003 -0.00015 -0.00003 -0.00018 2.72959 R55 2.63855 0.00003 0.00011 -0.00001 0.00009 2.63864 R56 2.93090 -0.00002 0.00000 -0.00006 -0.00006 2.93084 R57 2.07858 0.00000 0.00001 0.00001 0.00002 2.07860 R58 2.68088 -0.00005 -0.00002 -0.00008 -0.00010 2.68078 R59 2.91950 -0.00002 0.00002 -0.00007 -0.00005 2.91945 R60 2.07482 -0.00001 -0.00001 0.00000 -0.00001 2.07481 R61 2.69725 0.00004 0.00002 0.00004 0.00006 2.69730 R62 2.05804 0.00000 0.00001 0.00000 0.00001 2.05805 R63 2.72239 -0.00003 0.00003 -0.00006 -0.00003 2.72236 R64 1.83931 0.00000 0.00000 -0.00001 0.00000 1.83931 R65 1.83474 0.00001 0.00000 0.00000 0.00000 1.83474 R66 2.55398 0.00006 0.00018 0.00000 0.00018 2.55416 R67 2.27973 -0.00002 -0.00004 0.00000 -0.00004 2.27969 R68 2.73762 -0.00003 -0.00005 0.00000 -0.00005 2.73758 R69 5.45025 -0.00003 -0.00237 -0.00043 -0.00279 5.44745 R70 2.06179 0.00000 0.00001 0.00002 0.00003 2.06182 R71 2.06341 -0.00001 0.00001 0.00000 0.00000 2.06341 R72 2.05955 0.00000 0.00000 0.00000 0.00000 2.05955 R73 7.45786 0.00003 0.00095 0.00363 0.00458 7.46245 R74 2.89102 0.00000 0.00006 -0.00002 0.00004 2.89106 R75 2.08140 -0.00001 0.00000 -0.00001 -0.00001 2.08139 R76 2.68836 0.00000 -0.00005 0.00002 -0.00003 2.68833 R77 2.89126 -0.00001 0.00002 -0.00001 0.00001 2.89127 R78 2.91033 0.00000 -0.00003 0.00001 -0.00002 2.91031 R79 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 R80 2.67536 0.00000 0.00002 -0.00001 0.00000 2.67536 R81 2.67263 0.00001 0.00005 -0.00001 0.00004 2.67266 R82 2.91182 0.00000 0.00001 -0.00003 -0.00002 2.91181 R83 2.07023 -0.00001 0.00000 0.00000 0.00000 2.07024 R84 2.66356 0.00000 -0.00002 0.00000 -0.00001 2.66354 R85 2.90908 -0.00001 -0.00003 -0.00001 -0.00004 2.90904 R86 2.06936 0.00000 0.00000 0.00000 -0.00001 2.06936 R87 2.69277 0.00000 0.00000 0.00001 0.00001 2.69277 R88 2.07093 0.00000 0.00000 0.00001 0.00001 2.07095 R89 1.83451 0.00000 0.00000 0.00000 0.00000 1.83451 R90 1.83869 0.00001 0.00000 0.00000 0.00000 1.83869 R91 1.84615 -0.00001 -0.00001 -0.00002 -0.00003 1.84613 R92 2.51782 0.00001 -0.00001 0.00000 -0.00001 2.51781 R93 2.29642 0.00000 0.00001 0.00000 0.00001 2.29643 R94 2.72759 -0.00001 0.00006 -0.00003 0.00003 2.72762 R95 2.06474 0.00000 -0.00001 0.00000 0.00000 2.06474 R96 2.05824 0.00000 0.00000 0.00000 0.00000 2.05824 R97 2.06448 0.00000 -0.00001 0.00000 -0.00001 2.06447 R98 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R99 2.05784 0.00000 0.00000 0.00000 0.00000 2.05784 R100 2.06430 0.00000 0.00001 0.00001 0.00002 2.06432 A1 2.17285 0.00001 0.00000 0.00004 0.00004 2.17289 A2 2.18474 0.00001 0.00017 -0.00008 0.00009 2.18483 A3 1.92341 -0.00002 -0.00017 0.00004 -0.00014 1.92327 A4 1.91130 0.00000 0.00014 -0.00002 0.00012 1.91143 A5 1.93593 0.00001 0.00015 0.00005 0.00020 1.93613 A6 1.88402 -0.00001 -0.00014 -0.00002 -0.00016 1.88387 A7 1.89411 -0.00001 -0.00005 0.00001 -0.00004 1.89407 A8 1.97780 0.00001 -0.00019 0.00002 -0.00017 1.97763 A9 1.86064 0.00000 0.00010 -0.00005 0.00005 1.86069 A10 1.90704 0.00000 0.00018 -0.00001 0.00018 1.90722 A11 1.87641 -0.00001 -0.00001 -0.00003 -0.00003 1.87638 A12 1.94034 0.00001 -0.00007 0.00007 0.00000 1.94034 A13 1.89557 0.00001 0.00002 -0.00001 0.00001 1.89558 A14 1.88273 -0.00001 -0.00008 0.00004 -0.00004 1.88268 A15 1.96095 0.00000 -0.00003 -0.00007 -0.00010 1.96085 A16 1.92052 0.00001 -0.00007 0.00002 -0.00005 1.92047 A17 1.88062 -0.00001 -0.00017 0.00002 -0.00015 1.88046 A18 1.84621 0.00001 0.00012 -0.00001 0.00011 1.84632 A19 1.91170 0.00001 -0.00008 0.00006 -0.00002 1.91167 A20 1.96364 -0.00001 0.00005 -0.00003 0.00002 1.96366 A21 1.93850 0.00000 0.00015 -0.00006 0.00009 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D199 2.78677 0.00001 0.00002 0.00011 0.00013 2.78690 D200 -1.38613 0.00000 -0.00005 0.00004 -0.00001 -1.38613 D201 -1.19840 0.00002 0.00126 0.00025 0.00151 -1.19689 D202 2.91379 0.00001 0.00141 0.00025 0.00165 2.91544 D203 0.86311 0.00001 0.00146 0.00025 0.00171 0.86482 D204 2.50179 -0.00001 -0.00064 0.00012 -0.00052 2.50127 D205 -1.67832 -0.00001 -0.00045 0.00006 -0.00039 -1.67871 D206 0.43693 -0.00001 -0.00057 0.00013 -0.00044 0.43648 D207 3.05558 -0.00002 -0.00029 -0.00043 -0.00073 3.05485 D208 -0.82778 0.00000 0.00015 0.00018 0.00033 -0.82745 D209 -0.04606 -0.00001 0.00008 -0.00057 -0.00049 -0.04655 D210 2.35376 0.00001 0.00052 0.00005 0.00057 2.35434 D211 -0.92221 -0.00001 -0.00095 -0.00186 -0.00280 -0.92501 D212 1.18645 -0.00001 -0.00103 -0.00186 -0.00289 1.18357 D213 -3.00852 -0.00001 -0.00093 -0.00176 -0.00268 -3.01120 D214 3.01846 0.00000 -0.00088 -0.00223 -0.00310 3.01535 D215 -1.15606 0.00001 -0.00096 -0.00223 -0.00319 -1.15925 D216 0.93214 0.00000 -0.00086 -0.00213 -0.00298 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0.00040 -0.98546 D235 1.13030 0.00001 0.00040 -0.00005 0.00034 1.13065 D236 -0.97199 0.00000 0.00025 0.00001 0.00026 -0.97173 D237 -3.08936 0.00000 0.00033 0.00000 0.00032 -3.08903 D238 -1.01035 0.00000 0.00037 -0.00007 0.00029 -1.01006 D239 -3.11265 0.00000 0.00022 -0.00001 0.00021 -3.11244 D240 1.05317 0.00000 0.00030 -0.00002 0.00027 1.05345 D241 1.03791 0.00000 -0.00009 -0.00007 -0.00016 1.03775 D242 -1.04742 0.00000 -0.00012 -0.00007 -0.00018 -1.04760 D243 -3.09390 -0.00002 -0.00009 -0.00014 -0.00023 -3.09413 D244 2.73341 0.00000 -0.00047 -0.00021 -0.00067 2.73274 D245 -0.45760 0.00000 -0.00030 -0.00022 -0.00052 -0.45812 D246 -1.49930 -0.00001 -0.00052 -0.00028 -0.00081 -1.50011 D247 1.59287 0.00000 -0.00036 -0.00030 -0.00065 1.59222 D248 0.57776 0.00000 -0.00052 -0.00019 -0.00071 0.57705 D249 -2.61325 0.00001 -0.00035 -0.00021 -0.00056 -2.61381 D250 2.96394 0.00000 -0.00008 0.00012 0.00004 2.96399 D251 0.90438 0.00000 -0.00006 0.00013 0.00006 0.90444 D252 -1.12277 0.00000 -0.00008 0.00012 0.00004 -1.12273 D253 0.93142 0.00000 -0.00011 0.00012 0.00001 0.93143 D254 -1.12814 0.00000 -0.00009 0.00012 0.00003 -1.12812 D255 3.12789 0.00000 -0.00011 0.00011 0.00001 3.12790 D256 -1.21764 -0.00001 -0.00012 0.00011 0.00000 -1.21765 D257 3.00598 -0.00001 -0.00010 0.00011 0.00002 3.00600 D258 0.97883 -0.00001 -0.00011 0.00011 0.00000 0.97883 D259 -1.02193 0.00000 -0.00001 0.00001 0.00000 -1.02194 D260 -3.11254 0.00000 -0.00007 0.00003 -0.00004 -3.11258 D261 1.06108 -0.00001 0.00000 -0.00001 -0.00001 1.06107 D262 -2.90281 0.00001 -0.00061 0.00030 -0.00030 -2.90312 D263 -0.81147 0.00000 -0.00059 0.00027 -0.00032 -0.81179 D264 1.23126 0.00001 -0.00066 0.00033 -0.00033 1.23093 D265 -0.88225 0.00000 0.00029 -0.00019 0.00011 -0.88214 D266 1.19283 0.00000 0.00030 -0.00015 0.00015 1.19298 D267 -3.05218 0.00000 0.00023 -0.00009 0.00014 -3.05204 D268 1.16828 -0.00001 0.00030 -0.00022 0.00008 1.16837 D269 -3.03982 0.00000 0.00030 -0.00017 0.00013 -3.03969 D270 -1.00165 0.00000 0.00024 -0.00012 0.00012 -1.00153 D271 -3.05564 0.00000 0.00029 -0.00017 0.00012 -3.05552 D272 -0.98056 0.00000 0.00030 -0.00013 0.00017 -0.98039 D273 1.05761 0.00000 0.00023 -0.00007 0.00016 1.05777 D274 -0.82346 0.00000 0.00029 -0.00015 0.00014 -0.82332 D275 1.34306 0.00000 0.00032 -0.00020 0.00012 1.34318 D276 -2.86183 0.00000 0.00028 -0.00015 0.00014 -2.86170 D277 -1.16482 0.00000 -0.00055 0.00021 -0.00034 -1.16516 D278 0.90996 0.00000 -0.00036 0.00014 -0.00022 0.90974 D279 3.01586 0.00000 -0.00043 0.00012 -0.00031 3.01555 D280 3.03728 0.00000 -0.00059 0.00017 -0.00041 3.03687 D281 -1.17112 0.00000 -0.00040 0.00011 -0.00029 -1.17142 D282 0.93477 0.00000 -0.00047 0.00009 -0.00038 0.93439 D283 1.01772 0.00000 -0.00053 0.00015 -0.00037 1.01735 D284 3.09250 0.00000 -0.00034 0.00009 -0.00025 3.09224 D285 -1.08479 0.00000 -0.00041 0.00007 -0.00034 -1.08513 D286 1.00824 0.00000 0.00108 -0.00050 0.00058 1.00882 D287 -1.15677 0.00000 0.00096 -0.00041 0.00055 -1.15622 D288 3.07910 0.00000 0.00104 -0.00045 0.00059 3.07970 D289 3.09797 0.00000 0.00009 -0.00009 0.00000 3.09797 D290 0.00713 0.00000 -0.00008 -0.00008 -0.00016 0.00697 D291 1.06978 0.00000 0.00010 0.00004 0.00015 1.06992 D292 -3.12881 0.00000 0.00009 0.00005 0.00014 -3.12867 D293 -1.03964 0.00000 0.00009 0.00005 0.00014 -1.03950 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.008686 0.001800 NO RMS Displacement 0.001575 0.001200 NO Predicted change in Energy=-6.900163D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 15:35:20 2014, MaxMem= 1048576000 cpu: 3.1 (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 -3.577149 -0.523228 1.772298 2 6 0 -4.421351 -0.908410 -0.446304 3 6 0 -5.773473 -1.191480 0.209372 4 6 0 -5.554619 -2.001537 1.489096 5 6 0 -4.461332 -1.374042 2.317197 6 1 0 -6.360593 -1.797619 -0.492812 7 1 0 -6.495836 -1.992770 2.056025 8 1 0 -4.387838 -1.623613 3.369694 9 1 0 -3.937588 -1.851657 -0.706332 10 8 0 -3.550682 -0.176982 0.455654 11 8 0 -4.641438 -0.083633 -1.541375 12 8 0 -6.430865 0.009236 0.563050 13 1 0 -6.499034 0.536161 -0.250279 14 8 0 -5.225143 -3.325166 1.060077 15 1 0 -5.094476 -3.881423 1.844049 16 6 0 -2.423076 0.107463 2.497574 17 8 0 -2.539167 0.484861 3.773162 18 8 0 -1.348804 0.260696 1.937782 19 6 0 -3.791859 0.751770 4.441334 20 1 0 -4.055700 -0.096431 5.077356 21 1 0 -3.606490 1.627105 5.065523 22 1 0 -4.593226 0.952907 3.728977 23 6 0 -2.723221 1.038448 -2.741865 24 6 0 -1.231626 -0.583817 -1.767693 25 6 0 -1.909582 -1.826591 -2.386269 26 6 0 -3.182427 -1.398984 -3.153623 27 6 0 -3.827156 -0.073536 -2.724077 28 1 0 -2.754301 1.496741 -3.736487 29 1 0 -2.183395 -2.492136 -1.555475 30 1 0 -2.822688 -1.205130 -4.176428 31 1 0 -4.556284 0.188338 -3.492868 32 1 0 -1.690699 -0.397930 -0.791933 33 8 0 -1.394527 0.561953 -2.604054 34 8 0 0.136340 -0.702105 -1.481814 35 8 0 -1.132711 -2.535897 -3.331818 36 1 0 -0.399887 -2.976153 -2.850753 37 8 0 -4.181515 -2.398500 -3.151494 38 1 0 -3.795724 -3.188204 -3.565592 39 6 0 -2.989549 2.167772 -1.736859 40 8 0 -4.137414 2.780852 -2.010707 41 8 0 -2.225454 2.495431 -0.847440 42 6 0 2.020604 0.429369 -2.481468 43 6 0 2.819096 -0.564648 -0.394432 44 6 0 3.131544 -1.747516 -1.318048 45 6 0 1.991755 -2.031088 -2.330896 46 6 0 1.091626 -0.796052 -2.557145 47 1 0 2.894722 0.233023 -3.115674 48 1 0 3.266534 -2.623880 -0.667167 49 1 0 2.485053 -2.256575 -3.285513 50 1 0 0.588155 -0.846874 -3.521516 51 1 0 1.999791 -0.831924 0.282613 52 8 0 2.435475 0.619350 -1.127497 53 8 0 3.972927 -0.256813 0.329160 54 8 0 4.299931 -1.482690 -2.077777 55 1 0 4.972484 -1.152649 -1.456409 56 8 0 1.165505 -3.120212 -1.920468 57 1 0 1.686602 -3.937458 -1.977212 58 6 0 1.388565 1.695697 -3.048528 59 8 0 1.255731 2.693061 -2.146057 60 8 0 1.084602 1.783265 -4.212678 61 6 0 0.762340 3.942247 -2.688943 62 1 0 1.373148 4.247539 -3.539909 63 1 0 -0.275949 3.826469 -3.006458 64 1 0 0.842949 4.663847 -1.876168 65 6 0 4.997813 -0.465333 2.488250 66 6 0 6.276227 1.521832 2.249163 67 6 0 5.157190 2.249719 1.481210 68 6 0 3.786474 1.650140 1.849860 69 6 0 3.815573 0.117256 1.711434 70 1 0 4.833122 -0.264774 3.558663 71 1 0 5.329936 2.088146 0.411528 72 1 0 3.558840 1.898168 2.891885 73 1 0 2.884925 -0.315943 2.095129 74 1 0 7.256648 1.815943 1.861577 75 8 0 6.227421 0.117846 2.073797 76 8 0 6.125816 1.902457 3.602966 77 1 0 6.926920 1.648107 4.088719 78 8 0 5.227593 3.641244 1.694182 79 1 0 5.333757 3.768290 2.652986 80 8 0 2.728233 2.211093 1.077880 81 1 0 2.939866 2.051298 0.137632 82 6 0 5.062621 -1.985234 2.325224 83 8 0 6.287598 -2.464114 2.538081 84 8 0 4.082662 -2.661910 2.083252 85 6 0 6.423101 -3.898949 2.458889 86 1 0 6.156597 -4.249232 1.458846 87 1 0 7.472318 -4.100494 2.670603 88 1 0 5.777197 -4.382264 3.195575 89 6 0 -4.518724 3.868137 -1.138166 90 1 0 -3.751419 4.645337 -1.144636 91 1 0 -5.454930 4.248067 -1.544382 92 1 0 -4.659638 3.495697 -0.120938 93 19 0 0.103898 1.714644 0.308684 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0768626 0.0336760 0.0324111 Leave Link 202 at Thu Oct 23 15:35:20 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 9235.0918664683 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 15:35:20 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= 1.02D-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= 818 820 822 828 829 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 15:35:23 2014, MaxMem= 1048576000 cpu: 24.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 15:35:24 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_input0817-190058/Gau-87268.chk" B after Tr= 0.000107 -0.000194 0.000072 Rot= 1.000000 -0.000022 -0.000008 -0.000013 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 15:35:26 2014, MaxMem= 1048576000 cpu: 19.3 (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= 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= -3496.10093670933 DIIS: error= 5.47D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10093670933 IErMin= 1 ErrMin= 5.47D-05 ErrMax= 5.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-06 BMatP= 8.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.900 Goal= None Shift= 0.000 RMSDP=5.45D-06 MaxDP=4.38D-04 OVMax= 4.64D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 5.45D-06 CP: 1.00D+00 E= -3496.10095189803 Delta-E= -0.000015188702 Rises=F Damp=F DIIS: error= 8.07D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10095189803 IErMin= 2 ErrMin= 8.07D-06 ErrMax= 8.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-07 BMatP= 8.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.600D-01 0.106D+01 Coeff: -0.600D-01 0.106D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=1.20D-04 DE=-1.52D-05 OVMax= 1.84D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.04D-06 CP: 1.00D+00 1.06D+00 E= -3496.10095187851 Delta-E= 0.000000019516 Rises=F Damp=F DIIS: error= 2.21D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.10095189803 IErMin= 2 ErrMin= 8.07D-06 ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-07 BMatP= 1.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.498D-01 0.664D+00 0.386D+00 Coeff: -0.498D-01 0.664D+00 0.386D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.00D-07 MaxDP=1.01D-04 DE= 1.95D-08 OVMax= 1.59D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.11D-07 CP: 1.00D+00 1.08D+00 5.13D-01 E= -3496.10095211169 Delta-E= -0.000000233173 Rises=F Damp=F DIIS: error= 4.83D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10095211169 IErMin= 4 ErrMin= 4.83D-06 ErrMax= 4.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 1.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-01 0.228D+00 0.213D+00 0.578D+00 Coeff: -0.192D-01 0.228D+00 0.213D+00 0.578D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=2.17D-05 DE=-2.33D-07 OVMax= 3.71D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.27D-07 CP: 1.00D+00 1.08D+00 5.21D-01 6.71D-01 E= -3496.10095212270 Delta-E= -0.000000011016 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10095212270 IErMin= 5 ErrMin= 1.48D-06 ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-09 BMatP= 1.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-02 0.643D-01 0.841D-01 0.343D+00 0.514D+00 Coeff: -0.589D-02 0.643D-01 0.841D-01 0.343D+00 0.514D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.19D-08 MaxDP=5.60D-06 DE=-1.10D-08 OVMax= 8.64D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.76D-08 CP: 1.00D+00 1.08D+00 5.33D-01 7.42D-01 6.67D-01 E= -3496.10095212491 Delta-E= -0.000000002214 Rises=F Damp=F DIIS: error= 1.96D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10095212491 IErMin= 6 ErrMin= 1.96D-07 ErrMax= 1.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 2.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.801D-03 0.597D-02 0.181D-01 0.104D+00 0.252D+00 0.621D+00 Coeff: -0.801D-03 0.597D-02 0.181D-01 0.104D+00 0.252D+00 0.621D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.81D-08 MaxDP=1.59D-06 DE=-2.21D-09 OVMax= 2.42D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 1.00D+00 1.08D+00 5.38D-01 7.54D-01 7.00D-01 CP: 6.91D-01 E= -3496.10095212547 Delta-E= -0.000000000555 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10095212547 IErMin= 7 ErrMin= 1.25D-07 ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-11 BMatP= 1.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-03-0.418D-02 0.145D-02 0.241D-01 0.957D-01 0.376D+00 Coeff-Com: 0.506D+00 Coeff: 0.194D-03-0.418D-02 0.145D-02 0.241D-01 0.957D-01 0.376D+00 Coeff: 0.506D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.51D-09 MaxDP=9.43D-07 DE=-5.55D-10 OVMax= 1.69D-06 SCF Done: E(RB3LYP) = -3496.10095213 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0075 KE= 3.470075890672D+03 PE=-2.664264122152D+04 EE= 1.044137251225D+04 Leave Link 502 at Thu Oct 23 15:38:47 2014, MaxMem= 1048576000 cpu: 1603.1 (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 15:38:48 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 15:38:48 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 15:40:18 2014, MaxMem= 1048576000 cpu: 715.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.67095848D-01 1.42165327D-02 1.73214657D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033504 -0.000012251 0.000001551 2 6 -0.000028682 0.000011691 0.000020437 3 6 -0.000000916 0.000002563 -0.000013392 4 6 -0.000016987 0.000026759 0.000008576 5 6 0.000017963 -0.000005045 -0.000017047 6 1 0.000003045 0.000000079 -0.000006061 7 1 0.000004978 -0.000009306 -0.000008688 8 1 -0.000003081 0.000009385 0.000007768 9 1 -0.000007597 0.000003120 0.000013148 10 8 -0.000004413 0.000013628 -0.000012200 11 8 0.000074832 -0.000017174 -0.000011794 12 8 0.000001389 -0.000012288 0.000005418 13 1 0.000000681 0.000001936 -0.000005841 14 8 0.000023552 -0.000017933 -0.000015390 15 1 -0.000010588 -0.000005860 -0.000001187 16 6 0.000079052 0.000020831 0.000046763 17 8 -0.000052837 -0.000048466 -0.000000272 18 8 -0.000021380 -0.000005646 -0.000024146 19 6 0.000035473 0.000017242 -0.000028931 20 1 0.000004316 -0.000010912 0.000003124 21 1 -0.000015862 0.000003879 -0.000000200 22 1 -0.000008513 -0.000007154 0.000008986 23 6 -0.000096291 0.000016835 -0.000017176 24 6 -0.000078440 0.000073007 -0.000110822 25 6 0.000068372 -0.000065885 -0.000038519 26 6 -0.000012907 0.000004363 -0.000002696 27 6 -0.000004768 0.000033440 -0.000002943 28 1 0.000016114 0.000003786 0.000008199 29 1 -0.000006054 -0.000000223 -0.000003538 30 1 -0.000003120 0.000010909 -0.000001676 31 1 0.000005396 -0.000007377 -0.000010069 32 1 -0.000011467 0.000009951 0.000018256 33 8 0.000010904 -0.000072331 0.000070021 34 8 0.000052401 -0.000011922 0.000085070 35 8 -0.000040180 0.000024610 0.000036415 36 1 0.000016571 0.000000461 -0.000007751 37 8 -0.000000872 0.000025204 -0.000022794 38 1 0.000011347 -0.000012216 0.000010137 39 6 0.000019742 -0.000007649 -0.000006727 40 8 -0.000001580 0.000005285 -0.000017800 41 8 0.000003665 -0.000023217 0.000023046 42 6 -0.000000961 0.000006326 0.000029418 43 6 -0.000012906 0.000031656 0.000020104 44 6 0.000021249 -0.000008399 -0.000033595 45 6 0.000007746 0.000026962 0.000003014 46 6 0.000008591 0.000005364 -0.000028406 47 1 -0.000007351 0.000003681 -0.000004357 48 1 0.000000450 0.000002868 0.000003284 49 1 -0.000001262 0.000003562 0.000000567 50 1 0.000002261 0.000010784 0.000004601 51 1 0.000003428 -0.000006890 -0.000002119 52 8 -0.000002906 -0.000017682 -0.000036635 53 8 -0.000002095 -0.000015565 0.000027448 54 8 -0.000014856 -0.000000133 0.000024748 55 1 0.000013611 0.000001836 -0.000001060 56 8 -0.000011999 -0.000007813 -0.000010820 57 1 0.000005617 -0.000001766 0.000005995 58 6 0.000000646 -0.000010929 0.000018229 59 8 -0.000033583 0.000054571 0.000009559 60 8 -0.000002901 0.000002436 -0.000001538 61 6 0.000015929 0.000004761 -0.000017049 62 1 0.000004040 0.000001176 0.000005547 63 1 0.000010747 0.000019779 -0.000000628 64 1 -0.000000977 0.000001512 0.000002690 65 6 -0.000004683 -0.000009921 0.000015107 66 6 0.000003572 -0.000020631 0.000015806 67 6 -0.000003449 -0.000001298 -0.000003391 68 6 0.000006282 0.000006749 0.000015495 69 6 0.000002634 -0.000004175 -0.000031754 70 1 -0.000001274 -0.000004835 -0.000002885 71 1 0.000000720 -0.000001788 0.000007312 72 1 0.000005693 0.000001544 -0.000000019 73 1 0.000002211 -0.000001882 0.000003930 74 1 -0.000002652 0.000000970 0.000004512 75 8 -0.000001723 0.000010080 -0.000006667 76 8 -0.000007138 -0.000001880 -0.000000991 77 1 0.000002491 0.000005417 0.000004085 78 8 0.000001976 -0.000001534 -0.000001653 79 1 -0.000003405 -0.000000082 0.000011830 80 8 -0.000006724 -0.000022545 -0.000004318 81 1 -0.000000241 0.000015450 0.000007445 82 6 0.000001922 -0.000006039 -0.000000103 83 8 0.000007412 -0.000011927 -0.000007431 84 8 -0.000007726 0.000008288 0.000001209 85 6 -0.000002200 0.000022065 0.000005502 86 1 0.000000680 -0.000002796 -0.000002609 87 1 -0.000000402 -0.000004690 0.000000142 88 1 -0.000002122 -0.000004547 -0.000003216 89 6 0.000003850 0.000000721 -0.000007160 90 1 -0.000000429 -0.000001106 0.000005055 91 1 0.000000253 0.000003167 0.000002836 92 1 -0.000003318 -0.000005079 0.000000427 93 19 0.000015517 -0.000041905 -0.000026747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110822 RMS 0.000021536 Leave Link 716 at Thu Oct 23 15:40:18 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076039 RMS 0.000011165 Search for a local minimum. Step number 52 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11165D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 DE= -1.12D-06 DEPred=-6.90D-07 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 2.4175D+00 5.8436D-02 Trust test= 1.62D+00 RLast= 1.95D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 -1 1 1 1 1 1 1 0 1 1 0 -1 1 0 1 1 1 1 1 ITU= 1 1 0 0 -1 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00040 0.00123 0.00201 0.00246 0.00265 Eigenvalues --- 0.00303 0.00393 0.00494 0.00519 0.00580 Eigenvalues --- 0.00662 0.00830 0.00856 0.00924 0.01050 Eigenvalues --- 0.01164 0.01214 0.01305 0.01362 0.01432 Eigenvalues --- 0.01462 0.01483 0.01503 0.01508 0.01516 Eigenvalues --- 0.01553 0.01568 0.01621 0.01652 0.01706 Eigenvalues --- 0.01714 0.01745 0.01843 0.01955 0.02113 Eigenvalues --- 0.02150 0.02232 0.02240 0.02257 0.02318 Eigenvalues --- 0.02408 0.02493 0.02535 0.02764 0.02856 Eigenvalues --- 0.03092 0.03182 0.03286 0.03525 0.03635 Eigenvalues --- 0.03786 0.03872 0.04084 0.04177 0.04286 Eigenvalues --- 0.04339 0.04494 0.04521 0.04536 0.04621 Eigenvalues --- 0.04687 0.04787 0.04892 0.04938 0.04996 Eigenvalues --- 0.05027 0.05081 0.05248 0.05270 0.05283 Eigenvalues --- 0.05351 0.05369 0.05467 0.05550 0.05789 Eigenvalues --- 0.05874 0.05951 0.06024 0.06069 0.06271 Eigenvalues --- 0.06275 0.06347 0.06544 0.06618 0.06722 Eigenvalues --- 0.06777 0.06816 0.06993 0.07069 0.07122 Eigenvalues --- 0.07194 0.07286 0.07373 0.07400 0.07480 Eigenvalues --- 0.07845 0.07930 0.08213 0.08232 0.08331 Eigenvalues --- 0.08415 0.08497 0.08538 0.09186 0.09377 Eigenvalues --- 0.09804 0.10241 0.10297 0.10333 0.10361 Eigenvalues --- 0.10510 0.10735 0.10787 0.10810 0.10842 Eigenvalues --- 0.10943 0.11156 0.11394 0.11837 0.12050 Eigenvalues --- 0.12545 0.13022 0.13709 0.14082 0.14784 Eigenvalues --- 0.14953 0.15472 0.15829 0.15901 0.15938 Eigenvalues --- 0.15970 0.15991 0.15997 0.15999 0.16000 Eigenvalues --- 0.16004 0.16016 0.16024 0.16029 0.16044 Eigenvalues --- 0.16056 0.16083 0.16189 0.16224 0.16294 Eigenvalues --- 0.16561 0.17056 0.17241 0.17837 0.18017 Eigenvalues --- 0.18563 0.18773 0.18921 0.19322 0.19518 Eigenvalues --- 0.19905 0.20103 0.20142 0.20491 0.21114 Eigenvalues --- 0.21740 0.22075 0.23154 0.23774 0.23985 Eigenvalues --- 0.24298 0.24430 0.24642 0.24836 0.25000 Eigenvalues --- 0.25027 0.25237 0.25279 0.25444 0.25756 Eigenvalues --- 0.25897 0.26080 0.26273 0.26417 0.26630 Eigenvalues --- 0.26783 0.27018 0.27107 0.27273 0.27550 Eigenvalues --- 0.27771 0.28676 0.29051 0.29261 0.29734 Eigenvalues --- 0.30260 0.30639 0.30960 0.30995 0.31205 Eigenvalues --- 0.31306 0.31452 0.31470 0.31499 0.31580 Eigenvalues --- 0.31603 0.31634 0.31669 0.31735 0.31806 Eigenvalues --- 0.31864 0.31907 0.31940 0.32101 0.32216 Eigenvalues --- 0.32725 0.33957 0.34138 0.34221 0.34229 Eigenvalues --- 0.34236 0.34242 0.34243 0.34246 0.34380 Eigenvalues --- 0.34448 0.34457 0.34460 0.35514 0.36647 Eigenvalues --- 0.37866 0.38884 0.39145 0.39525 0.39961 Eigenvalues --- 0.40550 0.40950 0.41762 0.41967 0.42325 Eigenvalues --- 0.42921 0.43311 0.43383 0.43520 0.43582 Eigenvalues --- 0.43922 0.44152 0.44190 0.44758 0.45104 Eigenvalues --- 0.45304 0.45709 0.46182 0.46488 0.47237 Eigenvalues --- 0.48555 0.51958 0.52465 0.53102 0.54206 Eigenvalues --- 0.55434 0.56143 0.57207 0.57740 0.58037 Eigenvalues --- 0.58070 0.58123 0.58183 0.58206 0.59056 Eigenvalues --- 0.68025 0.76785 0.91602 0.96939 0.98142 Eigenvalues --- 0.98856 1.13348 2.72988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-1.58899368D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.80D-06 SmlDif= 1.00D-05 RMS Error= 0.3687363711D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.47898 -0.25999 -0.52578 0.23535 0.07144 Iteration 1 RMS(Cart)= 0.00095915 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000173 ITry= 1 IFail=0 DXMaxC= 6.99D-03 DCOld= 1.00D+10 DXMaxT= 1.44D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53715 -0.00001 -0.00005 0.00000 -0.00005 2.53710 R2 2.57318 0.00001 0.00008 -0.00001 0.00007 2.57325 R3 2.83816 0.00003 -0.00002 0.00006 0.00004 2.83821 R4 2.88966 -0.00001 -0.00008 -0.00001 -0.00009 2.88957 R5 2.06262 -0.00001 0.00000 -0.00002 -0.00001 2.06261 R6 2.74276 0.00000 -0.00004 0.00001 -0.00003 2.74272 R7 2.62385 0.00001 0.00004 0.00001 0.00005 2.62389 R8 2.89183 0.00000 -0.00001 -0.00002 -0.00003 2.89180 R9 2.07455 0.00000 0.00002 0.00000 0.00001 2.07457 R10 2.67179 -0.00001 0.00004 -0.00002 0.00002 2.67181 R11 2.85015 0.00001 0.00008 -0.00002 0.00006 2.85021 R12 2.07644 -0.00001 0.00000 -0.00002 -0.00001 2.07643 R13 2.70211 0.00002 -0.00013 0.00007 -0.00006 2.70206 R14 2.04880 0.00001 0.00003 0.00000 0.00003 2.04883 R15 2.71354 -0.00001 -0.00006 0.00001 -0.00004 2.71350 R16 1.83586 0.00000 0.00001 0.00000 0.00001 1.83587 R17 1.83324 0.00000 -0.00001 0.00000 -0.00001 1.83323 R18 2.52336 -0.00002 -0.00001 -0.00004 -0.00004 2.52331 R19 2.30741 -0.00001 -0.00003 0.00000 -0.00003 2.30738 R20 2.72994 -0.00002 0.00009 -0.00005 0.00005 2.72998 R21 2.06455 0.00001 0.00001 0.00001 0.00002 2.06456 R22 2.06161 0.00000 0.00001 0.00001 0.00001 2.06162 R23 2.06153 0.00000 -0.00003 0.00000 -0.00003 2.06150 R24 2.96121 -0.00005 -0.00023 -0.00002 -0.00025 2.96096 R25 2.07033 -0.00001 0.00000 -0.00001 -0.00002 2.07031 R26 2.68013 0.00001 0.00016 -0.00002 0.00014 2.68026 R27 2.90080 -0.00002 -0.00008 -0.00002 -0.00010 2.90070 R28 2.91946 0.00001 -0.00017 0.00006 -0.00011 2.91934 R29 2.06786 0.00002 -0.00002 0.00002 0.00000 2.06785 R30 2.69829 -0.00007 0.00016 -0.00017 -0.00001 2.69828 R31 2.65037 0.00005 0.00011 0.00007 0.00018 2.65055 R32 2.92256 0.00001 0.00000 0.00006 0.00006 2.92262 R33 2.07710 0.00000 0.00001 0.00000 0.00001 2.07712 R34 2.67295 -0.00005 0.00006 -0.00008 -0.00002 2.67293 R35 2.90120 0.00001 -0.00001 0.00003 0.00002 2.90122 R36 2.08138 0.00000 -0.00001 0.00001 0.00000 2.08138 R37 2.67061 -0.00001 0.00007 -0.00004 0.00003 2.67064 R38 2.06253 0.00000 0.00001 0.00000 0.00001 2.06254 R39 5.63598 0.00001 -0.00028 -0.00078 -0.00106 5.63492 R40 2.72392 0.00001 -0.00002 0.00008 0.00006 2.72397 R41 5.68415 -0.00003 -0.00144 -0.00141 -0.00285 5.68130 R42 1.85374 0.00001 0.00001 0.00001 0.00002 1.85376 R43 1.83600 0.00001 0.00002 0.00000 0.00002 1.83602 R44 2.51302 0.00001 0.00009 0.00001 0.00009 2.51311 R45 2.30071 0.00002 -0.00006 0.00002 -0.00005 2.30066 R46 2.73124 -0.00001 -0.00004 0.00000 -0.00004 2.73120 R47 5.13092 0.00000 0.00182 -0.00060 0.00122 5.13214 R48 2.90943 0.00000 -0.00007 -0.00001 -0.00008 2.90936 R49 2.07427 0.00000 0.00000 -0.00001 -0.00001 2.07426 R50 2.70003 -0.00001 0.00015 -0.00008 0.00008 2.70010 R51 2.88121 0.00002 0.00003 0.00002 0.00005 2.88126 R52 2.89681 0.00000 0.00005 0.00001 0.00006 2.89688 R53 2.07103 0.00000 0.00001 0.00000 0.00001 2.07104 R54 2.72959 0.00001 -0.00015 0.00005 -0.00009 2.72950 R55 2.63864 0.00001 0.00008 -0.00005 0.00003 2.63867 R56 2.93084 0.00000 -0.00004 0.00004 0.00000 2.93084 R57 2.07860 0.00000 0.00002 0.00000 0.00002 2.07862 R58 2.68078 -0.00001 -0.00009 0.00000 -0.00009 2.68070 R59 2.91945 0.00000 -0.00001 0.00000 -0.00001 2.91944 R60 2.07481 0.00000 -0.00001 0.00000 -0.00001 2.07481 R61 2.69730 0.00001 0.00007 -0.00001 0.00006 2.69736 R62 2.05805 -0.00001 0.00001 -0.00002 0.00000 2.05804 R63 2.72236 -0.00002 -0.00005 -0.00002 -0.00007 2.72230 R64 1.83931 0.00001 0.00000 0.00001 0.00001 1.83931 R65 1.83474 0.00000 0.00001 0.00000 0.00001 1.83475 R66 2.55416 0.00001 0.00014 -0.00004 0.00011 2.55427 R67 2.27969 0.00000 -0.00003 0.00001 -0.00002 2.27967 R68 2.73758 -0.00001 -0.00003 0.00002 -0.00001 2.73757 R69 5.44745 -0.00001 -0.00154 0.00022 -0.00132 5.44613 R70 2.06182 0.00000 0.00000 0.00001 0.00001 2.06183 R71 2.06341 -0.00001 0.00000 -0.00001 -0.00002 2.06339 R72 2.05955 0.00000 0.00000 -0.00001 0.00000 2.05955 R73 7.46245 0.00002 0.00022 0.00262 0.00284 7.46529 R74 2.89106 0.00000 0.00004 0.00002 0.00006 2.89112 R75 2.08139 0.00000 -0.00001 0.00000 -0.00001 2.08137 R76 2.68833 0.00000 -0.00001 0.00001 0.00000 2.68833 R77 2.89127 -0.00001 -0.00001 0.00000 -0.00001 2.89126 R78 2.91031 0.00000 -0.00001 0.00001 0.00001 2.91032 R79 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 R80 2.67536 -0.00001 -0.00001 -0.00001 -0.00002 2.67533 R81 2.67266 0.00000 0.00002 0.00000 0.00002 2.67268 R82 2.91181 0.00000 -0.00003 0.00001 -0.00002 2.91179 R83 2.07024 0.00000 0.00000 0.00000 -0.00001 2.07023 R84 2.66354 0.00000 -0.00001 0.00000 -0.00001 2.66353 R85 2.90904 0.00000 -0.00003 0.00002 0.00000 2.90904 R86 2.06936 0.00000 -0.00001 -0.00001 -0.00001 2.06935 R87 2.69277 0.00000 0.00001 0.00001 0.00003 2.69280 R88 2.07095 0.00000 0.00001 -0.00001 0.00000 2.07095 R89 1.83451 0.00000 0.00000 0.00000 0.00000 1.83451 R90 1.83869 0.00001 0.00000 0.00000 0.00001 1.83870 R91 1.84613 -0.00001 -0.00003 -0.00001 -0.00004 1.84609 R92 2.51781 0.00000 0.00000 0.00001 0.00000 2.51781 R93 2.29643 0.00000 0.00001 0.00000 0.00000 2.29644 R94 2.72762 -0.00002 0.00000 -0.00002 -0.00002 2.72760 R95 2.06474 0.00000 0.00000 0.00000 0.00001 2.06475 R96 2.05824 0.00000 0.00000 0.00000 0.00000 2.05824 R97 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R98 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R99 2.05784 0.00000 0.00000 0.00000 0.00000 2.05784 R100 2.06432 0.00000 0.00001 0.00000 0.00002 2.06434 A1 2.17289 0.00000 0.00005 -0.00001 0.00005 2.17294 A2 2.18483 0.00000 0.00005 -0.00008 -0.00003 2.18480 A3 1.92327 0.00000 -0.00011 0.00007 -0.00003 1.92324 A4 1.91143 -0.00001 0.00004 -0.00008 -0.00005 1.91138 A5 1.93613 0.00001 0.00012 -0.00002 0.00010 1.93623 A6 1.88387 0.00002 -0.00002 0.00000 -0.00002 1.88384 A7 1.89407 0.00000 -0.00005 0.00000 -0.00005 1.89402 A8 1.97763 0.00000 -0.00010 0.00005 -0.00005 1.97758 A9 1.86069 -0.00001 0.00002 0.00005 0.00007 1.86076 A10 1.90722 -0.00001 0.00011 -0.00007 0.00005 1.90726 A11 1.87638 0.00000 -0.00004 0.00000 -0.00005 1.87633 A12 1.94034 0.00001 0.00001 0.00002 0.00003 1.94037 A13 1.89558 0.00001 0.00002 0.00002 0.00004 1.89562 A14 1.88268 0.00000 -0.00005 -0.00001 -0.00007 1.88261 A15 1.96085 0.00000 -0.00004 0.00004 0.00000 1.96085 A16 1.92047 0.00000 -0.00005 -0.00002 -0.00007 1.92040 A17 1.88046 0.00000 -0.00010 0.00005 -0.00005 1.88041 A18 1.84632 0.00000 0.00009 -0.00005 0.00004 1.84636 A19 1.91167 0.00001 0.00003 0.00006 0.00008 1.91176 A20 1.96366 -0.00001 -0.00005 -0.00002 -0.00007 1.96359 A21 1.93859 0.00000 0.00007 -0.00002 0.00005 1.93865 A22 2.11553 0.00000 -0.00008 0.00000 -0.00008 2.11545 A23 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2.88529 D148 0.84202 0.00000 -0.00003 0.00004 0.00001 0.84204 D149 -1.26960 0.00000 0.00000 0.00001 0.00001 -1.26958 D150 0.80056 0.00001 0.00018 0.00002 0.00020 0.80076 D151 -1.24260 0.00001 0.00009 0.00002 0.00011 -1.24249 D152 2.92897 0.00001 0.00012 -0.00001 0.00011 2.92908 D153 -1.37077 0.00000 0.00004 -0.00007 -0.00003 -1.37080 D154 2.86925 0.00000 -0.00006 -0.00006 -0.00012 2.86913 D155 0.75763 0.00000 -0.00002 -0.00010 -0.00012 0.75751 D156 0.75579 -0.00001 -0.00041 -0.00015 -0.00056 0.75524 D157 -1.30883 0.00000 -0.00041 -0.00009 -0.00050 -1.30933 D158 2.94620 0.00000 -0.00025 -0.00007 -0.00032 2.94588 D159 2.06893 0.00001 0.00005 -0.00010 -0.00004 2.06889 D160 -1.11155 0.00001 -0.00023 -0.00008 -0.00032 -1.11187 D161 -2.15879 0.00000 0.00011 -0.00022 -0.00011 -2.15890 D162 0.94391 0.00000 -0.00018 -0.00020 -0.00038 0.94353 D163 -0.08208 0.00000 -0.00008 -0.00018 -0.00026 -0.08234 D164 3.02062 0.00000 -0.00037 -0.00016 -0.00053 3.02009 D165 1.19379 0.00000 -0.00013 0.00020 0.00006 1.19385 D166 -0.89715 0.00000 -0.00008 0.00022 0.00014 -0.89701 D167 -3.00818 0.00001 -0.00014 0.00031 0.00017 -3.00801 D168 -0.91077 0.00000 -0.00029 0.00018 -0.00011 -0.91087 D169 -3.00170 0.00000 -0.00023 0.00020 -0.00003 -3.00173 D170 1.17045 0.00001 -0.00029 0.00030 0.00001 1.17045 D171 -2.98212 -0.00001 -0.00025 0.00019 -0.00006 -2.98218 D172 1.21013 -0.00001 -0.00020 0.00022 0.00002 1.21015 D173 -0.90091 0.00000 -0.00026 0.00031 0.00005 -0.90085 D174 0.31539 0.00001 0.00050 0.00007 0.00057 0.31597 D175 -1.80223 0.00001 0.00048 0.00006 0.00054 -1.80169 D176 2.39425 -0.00002 0.00041 0.00005 0.00046 2.39471 D177 -2.46371 0.00000 -0.00006 -0.00003 -0.00009 -2.46380 D178 -0.36637 -0.00001 -0.00021 -0.00004 -0.00025 -0.36662 D179 1.69550 0.00001 -0.00002 -0.00003 -0.00004 1.69545 D180 0.38311 0.00000 -0.00003 -0.00029 -0.00032 0.38279 D181 2.42313 0.00000 0.00006 -0.00027 -0.00021 2.42292 D182 -1.75007 0.00000 0.00008 -0.00029 -0.00021 -1.75028 D183 2.44482 0.00000 -0.00012 -0.00033 -0.00045 2.44437 D184 -1.79834 0.00000 -0.00003 -0.00031 -0.00035 -1.79869 D185 0.31163 0.00000 -0.00001 -0.00033 -0.00034 0.31130 D186 -1.73264 0.00000 -0.00003 -0.00035 -0.00039 -1.73303 D187 0.30738 0.00000 0.00005 -0.00034 -0.00029 0.30709 D188 2.41736 0.00000 0.00008 -0.00036 -0.00028 2.41708 D189 0.82945 0.00000 0.00010 0.00000 0.00010 0.82955 D190 2.97110 0.00000 0.00003 0.00007 0.00009 2.97120 D191 -1.22940 0.00000 0.00009 0.00008 0.00017 -1.22923 D192 -1.41427 0.00000 0.00004 0.00018 0.00022 -1.41405 D193 0.61637 0.00000 0.00011 0.00021 0.00032 0.61669 D194 2.72653 0.00000 -0.00001 0.00020 0.00019 2.72672 D195 2.84362 0.00000 -0.00008 0.00018 0.00009 2.84372 D196 -1.40892 0.00000 -0.00001 0.00020 0.00019 -1.40873 D197 0.70124 0.00000 -0.00013 0.00020 0.00007 0.70131 D198 0.75625 0.00000 -0.00002 0.00021 0.00018 0.75644 D199 2.78690 0.00000 0.00006 0.00023 0.00028 2.78718 D200 -1.38613 0.00000 -0.00007 0.00023 0.00016 -1.38598 D201 -1.19689 0.00001 0.00103 0.00025 0.00128 -1.19562 D202 2.91544 0.00000 0.00109 0.00021 0.00130 2.91674 D203 0.86482 0.00000 0.00112 0.00023 0.00135 0.86617 D204 2.50127 0.00000 -0.00030 0.00034 0.00004 2.50131 D205 -1.67871 -0.00001 -0.00019 0.00034 0.00015 -1.67856 D206 0.43648 0.00000 -0.00022 0.00035 0.00013 0.43661 D207 3.05485 -0.00002 -0.00049 -0.00031 -0.00080 3.05405 D208 -0.82745 0.00000 0.00010 -0.00001 0.00009 -0.82736 D209 -0.04655 -0.00001 -0.00019 -0.00033 -0.00052 -0.04707 D210 2.35434 0.00000 0.00040 -0.00003 0.00037 2.35471 D211 -0.92501 -0.00001 0.00029 -0.00119 -0.00089 -0.92591 D212 1.18357 0.00000 0.00031 -0.00121 -0.00090 1.18267 D213 -3.01120 -0.00001 0.00029 -0.00113 -0.00084 -3.01204 D214 3.01535 0.00000 0.00016 -0.00122 -0.00106 3.01430 D215 -1.15925 0.00001 0.00018 -0.00125 -0.00106 -1.16031 D216 0.92917 0.00000 0.00016 -0.00117 -0.00101 0.92816 D217 -0.58158 -0.00001 -0.00032 -0.00001 -0.00034 -0.58191 D218 -0.04304 0.00000 -0.00011 0.00007 -0.00004 -0.04308 D219 -1.62922 0.00000 -0.00018 -0.00014 -0.00032 -1.62955 D220 -1.88913 0.00000 -0.00023 0.00027 0.00004 -1.88909 D221 1.78967 0.00000 -0.00008 0.00009 0.00002 1.78968 D222 2.32820 0.00001 0.00013 0.00018 0.00031 2.32851 D223 0.74202 0.00001 0.00006 -0.00003 0.00003 0.74205 D224 0.48212 0.00000 0.00001 0.00037 0.00039 0.48251 D225 0.65959 -0.00002 -0.00056 0.00020 -0.00035 0.65924 D226 2.77308 -0.00001 -0.00055 0.00016 -0.00038 2.77271 D227 -1.36938 -0.00001 -0.00059 0.00016 -0.00043 -1.36981 D228 -2.48005 -0.00001 -0.00008 -0.00092 -0.00100 -2.48105 D229 -1.81193 0.00000 0.00003 -0.00080 -0.00077 -1.81270 D230 2.86580 0.00001 0.00025 -0.00117 -0.00093 2.86487 D231 -0.59854 0.00001 0.00019 -0.00051 -0.00032 -0.59886 D232 -3.04897 0.00000 0.00042 -0.00006 0.00036 -3.04861 D233 1.13184 0.00000 0.00033 -0.00010 0.00023 1.13207 D234 -0.98546 0.00000 0.00040 -0.00008 0.00031 -0.98515 D235 1.13065 0.00000 0.00033 -0.00002 0.00031 1.13096 D236 -0.97173 0.00000 0.00024 -0.00006 0.00018 -0.97155 D237 -3.08903 0.00000 0.00031 -0.00004 0.00026 -3.08877 D238 -1.01006 0.00000 0.00031 -0.00001 0.00031 -1.00975 D239 -3.11244 0.00000 0.00023 -0.00005 0.00018 -3.11226 D240 1.05345 0.00000 0.00029 -0.00003 0.00026 1.05371 D241 1.03775 0.00000 -0.00019 0.00004 -0.00015 1.03760 D242 -1.04760 0.00000 -0.00023 0.00004 -0.00019 -1.04779 D243 -3.09413 0.00000 -0.00030 0.00008 -0.00022 -3.09435 D244 2.73274 0.00000 -0.00064 -0.00017 -0.00082 2.73192 D245 -0.45812 0.00000 -0.00055 -0.00018 -0.00073 -0.45886 D246 -1.50011 0.00000 -0.00076 -0.00010 -0.00086 -1.50097 D247 1.59222 0.00000 -0.00066 -0.00011 -0.00077 1.59144 D248 0.57705 0.00000 -0.00065 -0.00016 -0.00081 0.57624 D249 -2.61381 0.00000 -0.00056 -0.00017 -0.00073 -2.61454 D250 2.96399 0.00000 0.00014 -0.00002 0.00012 2.96411 D251 0.90444 0.00000 0.00014 -0.00001 0.00013 0.90457 D252 -1.12273 0.00000 0.00013 -0.00002 0.00012 -1.12261 D253 0.93143 0.00000 0.00012 0.00001 0.00012 0.93155 D254 -1.12812 0.00000 0.00012 0.00001 0.00013 -1.12798 D255 3.12790 0.00000 0.00011 0.00001 0.00012 3.12802 D256 -1.21765 0.00000 0.00012 -0.00006 0.00006 -1.21758 D257 3.00600 0.00000 0.00013 -0.00006 0.00007 3.00606 D258 0.97883 0.00000 0.00012 -0.00006 0.00006 0.97888 D259 -1.02194 0.00000 -0.00002 -0.00001 -0.00004 -1.02197 D260 -3.11258 0.00000 -0.00004 0.00002 -0.00002 -3.11260 D261 1.06107 -0.00001 -0.00005 0.00003 -0.00002 1.06105 D262 -2.90312 0.00001 0.00001 0.00020 0.00021 -2.90291 D263 -0.81179 0.00000 0.00000 0.00015 0.00015 -0.81164 D264 1.23093 0.00001 0.00002 0.00016 0.00017 1.23110 D265 -0.88214 0.00000 -0.00004 -0.00002 -0.00006 -0.88221 D266 1.19298 0.00000 0.00000 -0.00008 -0.00008 1.19291 D267 -3.05204 0.00000 -0.00001 -0.00008 -0.00009 -3.05213 D268 1.16837 0.00000 -0.00006 -0.00003 -0.00009 1.16828 D269 -3.03969 0.00000 -0.00001 -0.00009 -0.00010 -3.03980 D270 -1.00153 0.00000 -0.00002 -0.00009 -0.00011 -1.00165 D271 -3.05552 0.00000 -0.00002 -0.00002 -0.00004 -3.05556 D272 -0.98039 0.00000 0.00003 -0.00008 -0.00005 -0.98045 D273 1.05777 0.00000 0.00002 -0.00008 -0.00006 1.05770 D274 -0.82332 0.00000 0.00001 -0.00006 -0.00005 -0.82337 D275 1.34318 0.00000 -0.00004 -0.00006 -0.00010 1.34309 D276 -2.86170 0.00000 0.00001 -0.00005 -0.00004 -2.86174 D277 -1.16516 0.00000 -0.00018 0.00004 -0.00014 -1.16530 D278 0.90974 0.00000 -0.00011 0.00005 -0.00006 0.90968 D279 3.01555 0.00000 -0.00019 0.00004 -0.00015 3.01540 D280 3.03687 0.00000 -0.00022 0.00010 -0.00012 3.03675 D281 -1.17142 0.00000 -0.00014 0.00011 -0.00004 -1.17145 D282 0.93439 0.00000 -0.00022 0.00010 -0.00012 0.93427 D283 1.01735 0.00001 -0.00018 0.00010 -0.00009 1.01726 D284 3.09224 0.00000 -0.00011 0.00010 -0.00001 3.09224 D285 -1.08513 0.00000 -0.00019 0.00009 -0.00009 -1.08522 D286 1.00882 -0.00001 0.00018 -0.00053 -0.00035 1.00847 D287 -1.15622 -0.00001 0.00017 -0.00056 -0.00039 -1.15661 D288 3.07970 -0.00001 0.00018 -0.00055 -0.00037 3.07933 D289 3.09797 0.00000 -0.00004 0.00000 -0.00004 3.09793 D290 0.00697 0.00000 -0.00014 0.00001 -0.00012 0.00685 D291 1.06992 0.00000 0.00024 0.00008 0.00032 1.07025 D292 -3.12867 0.00000 0.00023 0.00008 0.00031 -3.12836 D293 -1.03950 0.00000 0.00025 0.00009 0.00033 -1.03917 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.006989 0.001800 NO RMS Displacement 0.000959 0.001200 YES Predicted change in Energy=-3.788294D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 15:40:18 2014, MaxMem= 1048576000 cpu: 3.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -3.576515 -0.523202 1.772890 2 6 0 -4.420695 -0.908750 -0.445751 3 6 0 -5.772718 -1.191774 0.210038 4 6 0 -5.553815 -2.001679 1.489834 5 6 0 -4.460810 -1.373718 2.318010 6 1 0 -6.359861 -1.797968 -0.492091 7 1 0 -6.495150 -1.993157 2.056561 8 1 0 -4.387613 -1.622652 3.370697 9 1 0 -3.937074 -1.852027 -0.705904 10 8 0 -3.549756 -0.177508 0.456067 11 8 0 -4.640904 -0.083948 -1.540810 12 8 0 -6.430128 0.008949 0.563697 13 1 0 -6.498061 0.535946 -0.249611 14 8 0 -5.223757 -3.325193 1.061012 15 1 0 -5.093580 -3.881476 1.845040 16 6 0 -2.422297 0.107440 2.498024 17 8 0 -2.538394 0.484784 3.773603 18 8 0 -1.348070 0.260460 1.938119 19 6 0 -3.791053 0.753100 4.441323 20 1 0 -4.054699 -0.093995 5.078911 21 1 0 -3.605740 1.629639 5.063851 22 1 0 -4.592513 0.952816 3.728694 23 6 0 -2.723455 1.038030 -2.742122 24 6 0 -1.231783 -0.584281 -1.767768 25 6 0 -1.909414 -1.827031 -2.386599 26 6 0 -3.182544 -1.399428 -3.153551 27 6 0 -3.827180 -0.073968 -2.723868 28 1 0 -2.754344 1.495916 -3.736927 29 1 0 -2.182992 -2.492882 -1.555962 30 1 0 -2.823159 -1.205609 -4.176488 31 1 0 -4.556627 0.187698 -3.492437 32 1 0 -1.690990 -0.398542 -0.792044 33 8 0 -1.394678 0.561687 -2.603848 34 8 0 0.136274 -0.702123 -1.481682 35 8 0 -1.132636 -2.535919 -3.332523 36 1 0 -0.399565 -2.976145 -2.851792 37 8 0 -4.181707 -2.398890 -3.151045 38 1 0 -3.795742 -3.188993 -3.564244 39 6 0 -2.989963 2.167558 -1.737474 40 8 0 -4.137231 2.781259 -2.012660 41 8 0 -2.226747 2.494755 -0.847165 42 6 0 2.020285 0.429819 -2.481384 43 6 0 2.818906 -0.564510 -0.394503 44 6 0 3.131537 -1.747275 -1.318244 45 6 0 1.991864 -2.030643 -2.331278 46 6 0 1.091513 -0.795704 -2.557126 47 1 0 2.894299 0.233716 -3.115799 48 1 0 3.266337 -2.623703 -0.667392 49 1 0 2.485193 -2.255779 -3.285959 50 1 0 0.587947 -0.846302 -3.521457 51 1 0 1.999526 -0.831984 0.282380 52 8 0 2.435538 0.619580 -1.127457 53 8 0 3.972667 -0.256898 0.329324 54 8 0 4.300090 -1.482447 -2.077633 55 1 0 4.972627 -1.152614 -1.456132 56 8 0 1.165655 -3.120002 -1.921278 57 1 0 1.687176 -3.937044 -1.977122 58 6 0 1.388131 1.696224 -3.048216 59 8 0 1.255159 2.693576 -2.145665 60 8 0 1.084426 1.783985 -4.212408 61 6 0 0.762635 3.942993 -2.688794 62 1 0 1.374702 4.248494 -3.538786 63 1 0 -0.275208 3.827504 -3.007843 64 1 0 0.842199 4.664321 -1.875677 65 6 0 4.997304 -0.465737 2.488495 66 6 0 6.275671 1.521564 2.250196 67 6 0 5.156866 2.249558 1.482000 68 6 0 3.786077 1.649921 1.850237 69 6 0 3.815195 0.117060 1.711578 70 1 0 4.832341 -0.265585 3.558935 71 1 0 5.329918 2.088087 0.412355 72 1 0 3.558234 1.897782 2.892251 73 1 0 2.884496 -0.316149 2.095144 74 1 0 7.256204 1.815803 1.862995 75 8 0 6.226997 0.117620 2.074545 76 8 0 6.124801 1.902001 3.604010 77 1 0 6.925820 1.647767 4.089961 78 8 0 5.227233 3.641052 1.695149 79 1 0 5.333080 3.767991 2.654006 80 8 0 2.727957 2.210988 1.078149 81 1 0 2.939901 2.051668 0.137911 82 6 0 5.062108 -1.985572 2.324908 83 8 0 6.287211 -2.464534 2.536863 84 8 0 4.081999 -2.662126 2.083197 85 6 0 6.422627 -3.899337 2.457126 86 1 0 6.155816 -4.249255 1.457035 87 1 0 7.471898 -4.101016 2.668453 88 1 0 5.776917 -4.382898 3.193819 89 6 0 -4.519120 3.868520 -1.140374 90 1 0 -3.751107 4.645029 -1.145094 91 1 0 -5.454263 4.249473 -1.548080 92 1 0 -4.662208 3.495764 -0.123557 93 19 0 0.103776 1.713500 0.307803 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0768559 0.0336801 0.0324143 Leave Link 202 at Thu Oct 23 15:40:18 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9235.2244449528 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 15:40:18 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 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= 818 820 822 828 829 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 15:40:21 2014, MaxMem= 1048576000 cpu: 23.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 15:40:21 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_input0817-190058/Gau-87268.chk" B after Tr= -0.000011 -0.000179 0.000067 Rot= 1.000000 -0.000013 -0.000003 -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 15:40:24 2014, MaxMem= 1048576000 cpu: 18.8 (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= 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= -3496.10094638016 DIIS: error= 4.21D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10094638016 IErMin= 1 ErrMin= 4.21D-05 ErrMax= 4.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-06 BMatP= 3.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.900 Goal= None Shift= 0.000 RMSDP=3.47D-06 MaxDP=2.91D-04 OVMax= 3.32D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.47D-06 CP: 1.00D+00 E= -3496.10095261657 Delta-E= -0.000006236416 Rises=F Damp=F DIIS: error= 5.25D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10095261657 IErMin= 2 ErrMin= 5.25D-06 ErrMax= 5.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-08 BMatP= 3.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.662D-01 0.107D+01 Coeff: -0.662D-01 0.107D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.66D-07 MaxDP=5.92D-05 DE=-6.24D-06 OVMax= 7.44D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 6.16D-07 CP: 1.00D+00 1.07D+00 E= -3496.10095263752 Delta-E= -0.000000020947 Rises=F Damp=F DIIS: error= 7.77D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.10095263752 IErMin= 2 ErrMin= 5.25D-06 ErrMax= 7.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.03D-08 BMatP= 6.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-01 0.635D+00 0.414D+00 Coeff: -0.495D-01 0.635D+00 0.414D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.58D-07 MaxDP=4.48D-05 DE=-2.09D-08 OVMax= 6.33D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.94D-07 CP: 1.00D+00 1.09D+00 5.18D-01 E= -3496.10095270308 Delta-E= -0.000000065564 Rises=F Damp=F DIIS: error= 2.36D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10095270308 IErMin= 4 ErrMin= 2.36D-06 ErrMax= 2.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-09 BMatP= 6.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-01 0.210D+00 0.239D+00 0.569D+00 Coeff: -0.182D-01 0.210D+00 0.239D+00 0.569D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.91D-08 MaxDP=1.39D-05 DE=-6.56D-08 OVMax= 1.94D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.72D-08 CP: 1.00D+00 1.09D+00 5.45D-01 6.97D-01 E= -3496.10095270758 Delta-E= -0.000000004500 Rises=F Damp=F DIIS: error= 9.27D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10095270758 IErMin= 5 ErrMin= 9.27D-07 ErrMax= 9.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 7.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.586D-02 0.617D-01 0.102D+00 0.349D+00 0.493D+00 Coeff: -0.586D-02 0.617D-01 0.102D+00 0.349D+00 0.493D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.91D-08 MaxDP=4.39D-06 DE=-4.50D-09 OVMax= 5.45D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.31D-08 CP: 1.00D+00 1.09D+00 5.63D-01 7.55D-01 6.46D-01 E= -3496.10095270824 Delta-E= -0.000000000657 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10095270824 IErMin= 6 ErrMin= 1.19D-07 ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-11 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-03 0.195D-02 0.191D-01 0.973D-01 0.239D+00 0.643D+00 Coeff: -0.495D-03 0.195D-02 0.191D-01 0.973D-01 0.239D+00 0.643D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=8.76D-07 DE=-6.57D-10 OVMax= 1.18D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 7.32D-09 CP: 1.00D+00 1.09D+00 5.66D-01 7.71D-01 6.85D-01 CP: 7.14D-01 E= -3496.10095270866 Delta-E= -0.000000000417 Rises=F Damp=F DIIS: error= 4.61D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.10095270866 IErMin= 7 ErrMin= 4.61D-08 ErrMax= 4.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 6.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.385D-03-0.626D-02-0.789D-03 0.149D-01 0.780D-01 0.356D+00 Coeff-Com: 0.558D+00 Coeff: 0.385D-03-0.626D-02-0.789D-03 0.149D-01 0.780D-01 0.356D+00 Coeff: 0.558D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.04D-09 MaxDP=3.52D-07 DE=-4.17D-10 OVMax= 4.64D-07 SCF Done: E(RB3LYP) = -3496.10095271 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0075 KE= 3.470075893044D+03 PE=-2.664290405047D+04 EE= 1.044150275976D+04 Leave Link 502 at Thu Oct 23 15:43:45 2014, MaxMem= 1048576000 cpu: 1607.1 (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 15:43:46 2014, MaxMem= 1048576000 cpu: 5.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 15:43:46 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 15:45:16 2014, MaxMem= 1048576000 cpu: 712.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.67041113D-01 1.36774699D-02 1.73030421D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008126 -0.000002933 -0.000033367 2 6 0.000000190 -0.000003041 0.000009634 3 6 -0.000019850 0.000004029 -0.000005981 4 6 -0.000012232 0.000047003 0.000026869 5 6 -0.000007423 -0.000015872 -0.000005714 6 1 0.000002638 0.000002385 -0.000002353 7 1 0.000007163 -0.000012486 -0.000003135 8 1 -0.000001209 0.000002465 -0.000006216 9 1 -0.000005212 -0.000001014 0.000005787 10 8 -0.000023925 0.000014303 0.000006304 11 8 0.000051876 0.000006580 0.000006269 12 8 0.000005166 -0.000010239 -0.000006546 13 1 -0.000004618 -0.000000254 -0.000002384 14 8 0.000019631 -0.000033625 -0.000024919 15 1 -0.000008617 -0.000006308 0.000001645 16 6 0.000022536 0.000017498 0.000023461 17 8 -0.000043394 -0.000020450 0.000009619 18 8 -0.000005917 -0.000010850 -0.000004487 19 6 0.000043983 -0.000005148 -0.000021160 20 1 -0.000002890 -0.000002516 0.000004173 21 1 -0.000009683 -0.000001700 0.000002686 22 1 -0.000007116 -0.000003940 -0.000000051 23 6 -0.000013859 0.000007921 -0.000013255 24 6 -0.000029277 0.000132174 -0.000075050 25 6 0.000046289 -0.000074549 -0.000040692 26 6 -0.000024100 0.000000567 -0.000000519 27 6 -0.000009074 0.000002148 -0.000015001 28 1 0.000004298 0.000004218 0.000007591 29 1 -0.000001734 0.000004140 0.000000682 30 1 -0.000001183 0.000008194 -0.000003445 31 1 0.000004682 -0.000000155 -0.000004743 32 1 -0.000011888 -0.000012553 0.000017908 33 8 -0.000005242 -0.000075047 0.000046901 34 8 0.000022943 -0.000032522 0.000047217 35 8 -0.000024790 0.000029596 0.000038323 36 1 0.000007483 0.000001058 -0.000006213 37 8 0.000018676 0.000017788 -0.000016329 38 1 0.000003510 -0.000003548 0.000001248 39 6 -0.000028245 0.000009503 -0.000013934 40 8 0.000008116 -0.000003842 -0.000004959 41 8 0.000026198 -0.000022463 0.000019705 42 6 0.000021123 0.000008138 0.000059477 43 6 0.000027037 -0.000003867 0.000023711 44 6 0.000007266 -0.000001021 -0.000004865 45 6 -0.000012371 0.000001852 0.000006271 46 6 0.000007111 0.000008215 -0.000028679 47 1 -0.000003028 -0.000000743 -0.000008940 48 1 -0.000001824 0.000002479 0.000000406 49 1 0.000003858 0.000006246 -0.000001910 50 1 0.000000191 -0.000000891 0.000002761 51 1 0.000000215 0.000005662 -0.000002332 52 8 -0.000035148 0.000009172 -0.000057062 53 8 -0.000003493 -0.000004939 0.000005421 54 8 -0.000010442 0.000004823 -0.000004217 55 1 -0.000001414 0.000001474 0.000003458 56 8 0.000009931 0.000006889 -0.000005402 57 1 0.000000641 -0.000001304 -0.000003053 58 6 0.000018504 0.000019480 0.000031075 59 8 -0.000014830 0.000009297 -0.000010061 60 8 -0.000012019 -0.000002583 -0.000008156 61 6 0.000010610 0.000010986 -0.000012951 62 1 0.000001390 0.000001868 0.000004035 63 1 0.000006555 0.000016913 -0.000002650 64 1 0.000001406 -0.000000818 0.000005001 65 6 -0.000004706 -0.000003274 0.000004745 66 6 0.000007917 -0.000007585 0.000013683 67 6 -0.000002748 -0.000008286 -0.000000808 68 6 0.000001741 0.000010521 0.000006376 69 6 -0.000009419 -0.000010362 -0.000004508 70 1 -0.000002316 -0.000001316 -0.000000450 71 1 0.000000715 -0.000000636 0.000003337 72 1 0.000003628 0.000000087 0.000003230 73 1 0.000002018 -0.000002290 0.000002455 74 1 -0.000002042 -0.000000227 0.000002539 75 8 -0.000005624 0.000008014 -0.000002357 76 8 -0.000006796 -0.000008991 -0.000002579 77 1 0.000002272 0.000003917 0.000004736 78 8 0.000001457 0.000000502 -0.000001111 79 1 -0.000004376 -0.000001330 0.000009478 80 8 -0.000003488 -0.000018111 0.000010300 81 1 0.000001350 0.000009472 0.000002630 82 6 0.000003469 -0.000001661 -0.000003883 83 8 -0.000000608 -0.000009339 -0.000003528 84 8 -0.000003433 0.000000680 0.000003576 85 6 -0.000001638 0.000015091 0.000003740 86 1 0.000000884 -0.000002292 -0.000002370 87 1 -0.000000565 -0.000003573 -0.000000055 88 1 -0.000001705 -0.000003791 -0.000002605 89 6 0.000000290 0.000005347 0.000002417 90 1 -0.000000769 -0.000000864 0.000003033 91 1 0.000000299 0.000002023 0.000001514 92 1 -0.000001464 -0.000003296 0.000000113 93 19 0.000002363 -0.000022274 -0.000010554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132174 RMS 0.000017945 Leave Link 716 at Thu Oct 23 15:45:16 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 0.000086411 RMS 0.000008362 Search for a local minimum. Step number 53 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .83619D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 DE= -5.83D-07 DEPred=-3.79D-07 R= 1.54D+00 Trust test= 1.54D+00 RLast= 1.17D-02 DXMaxT set to 1.44D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 -1 1 1 1 1 1 1 0 1 1 0 -1 1 0 1 1 1 1 ITU= 1 1 1 0 0 -1 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00042 0.00122 0.00199 0.00243 0.00265 Eigenvalues --- 0.00297 0.00397 0.00483 0.00506 0.00577 Eigenvalues --- 0.00661 0.00719 0.00839 0.00919 0.01059 Eigenvalues --- 0.01159 0.01187 0.01320 0.01363 0.01433 Eigenvalues --- 0.01452 0.01484 0.01503 0.01507 0.01513 Eigenvalues --- 0.01565 0.01580 0.01602 0.01627 0.01654 Eigenvalues --- 0.01713 0.01751 0.01858 0.01944 0.02109 Eigenvalues --- 0.02153 0.02221 0.02234 0.02252 0.02298 Eigenvalues --- 0.02407 0.02488 0.02528 0.02768 0.02854 Eigenvalues --- 0.03087 0.03179 0.03308 0.03574 0.03636 Eigenvalues --- 0.03744 0.03871 0.04064 0.04177 0.04300 Eigenvalues --- 0.04337 0.04491 0.04526 0.04537 0.04624 Eigenvalues --- 0.04688 0.04790 0.04889 0.04922 0.04999 Eigenvalues --- 0.05017 0.05069 0.05232 0.05252 0.05286 Eigenvalues --- 0.05331 0.05374 0.05465 0.05549 0.05766 Eigenvalues --- 0.05859 0.05945 0.06022 0.06070 0.06271 Eigenvalues --- 0.06282 0.06348 0.06544 0.06620 0.06706 Eigenvalues --- 0.06779 0.06832 0.06946 0.07070 0.07118 Eigenvalues --- 0.07194 0.07252 0.07329 0.07390 0.07464 Eigenvalues --- 0.07856 0.07896 0.08205 0.08239 0.08331 Eigenvalues --- 0.08410 0.08499 0.08528 0.09187 0.09420 Eigenvalues --- 0.09805 0.10219 0.10296 0.10332 0.10361 Eigenvalues --- 0.10511 0.10732 0.10787 0.10808 0.10840 Eigenvalues --- 0.10943 0.11138 0.11389 0.11824 0.12037 Eigenvalues --- 0.12600 0.13019 0.13675 0.14089 0.14765 Eigenvalues --- 0.14940 0.15481 0.15822 0.15901 0.15932 Eigenvalues --- 0.15955 0.15990 0.15995 0.16000 0.16000 Eigenvalues --- 0.16007 0.16012 0.16023 0.16029 0.16041 Eigenvalues --- 0.16065 0.16082 0.16189 0.16248 0.16336 Eigenvalues --- 0.16536 0.17060 0.17248 0.17775 0.18032 Eigenvalues --- 0.18559 0.18775 0.18872 0.19305 0.19522 Eigenvalues --- 0.19905 0.20108 0.20131 0.20627 0.21056 Eigenvalues --- 0.21729 0.22110 0.23214 0.23767 0.23994 Eigenvalues --- 0.24314 0.24524 0.24644 0.24786 0.25000 Eigenvalues --- 0.25021 0.25245 0.25325 0.25439 0.25758 Eigenvalues --- 0.25899 0.26091 0.26204 0.26477 0.26628 Eigenvalues --- 0.26870 0.27030 0.27150 0.27272 0.27551 Eigenvalues --- 0.27769 0.28582 0.29052 0.29255 0.29720 Eigenvalues --- 0.30274 0.30610 0.30980 0.31025 0.31204 Eigenvalues --- 0.31309 0.31454 0.31469 0.31499 0.31591 Eigenvalues --- 0.31611 0.31631 0.31669 0.31743 0.31802 Eigenvalues --- 0.31864 0.31907 0.31942 0.32101 0.32215 Eigenvalues --- 0.32696 0.33953 0.34139 0.34224 0.34230 Eigenvalues --- 0.34237 0.34242 0.34245 0.34253 0.34380 Eigenvalues --- 0.34448 0.34457 0.34460 0.35495 0.36671 Eigenvalues --- 0.38002 0.38660 0.38975 0.39553 0.39930 Eigenvalues --- 0.40513 0.40875 0.41179 0.41989 0.42218 Eigenvalues --- 0.42863 0.43259 0.43384 0.43537 0.43604 Eigenvalues --- 0.44017 0.44170 0.44371 0.44727 0.45076 Eigenvalues --- 0.45450 0.45731 0.46112 0.46567 0.47095 Eigenvalues --- 0.49044 0.51835 0.52508 0.53085 0.54291 Eigenvalues --- 0.55429 0.56133 0.57188 0.57736 0.58038 Eigenvalues --- 0.58070 0.58113 0.58177 0.58208 0.58572 Eigenvalues --- 0.67926 0.76237 0.91423 0.96935 0.98148 Eigenvalues --- 0.98921 1.12876 2.74930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-7.76322694D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.29D-06 SmlDif= 1.00D-05 RMS Error= 0.2633978427D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.44062 -0.26760 -0.37215 0.14844 0.05068 Iteration 1 RMS(Cart)= 0.00055255 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000081 ITry= 1 IFail=0 DXMaxC= 3.25D-03 DCOld= 1.00D+10 DXMaxT= 1.44D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53710 0.00000 -0.00003 0.00001 -0.00002 2.53708 R2 2.57325 0.00000 0.00005 -0.00003 0.00001 2.57326 R3 2.83821 0.00001 0.00004 0.00000 0.00004 2.83825 R4 2.88957 0.00001 -0.00005 0.00005 0.00000 2.88957 R5 2.06261 0.00000 -0.00001 0.00001 0.00000 2.06261 R6 2.74272 0.00000 0.00000 -0.00004 -0.00004 2.74269 R7 2.62389 0.00001 0.00000 0.00002 0.00002 2.62391 R8 2.89180 0.00001 0.00000 0.00004 0.00004 2.89184 R9 2.07457 0.00000 0.00001 0.00000 0.00000 2.07457 R10 2.67181 -0.00001 0.00001 -0.00002 -0.00001 2.67180 R11 2.85021 -0.00001 0.00003 -0.00002 0.00001 2.85022 R12 2.07643 -0.00001 -0.00001 -0.00001 -0.00002 2.07641 R13 2.70206 0.00004 -0.00001 0.00007 0.00006 2.70211 R14 2.04883 0.00000 0.00002 -0.00001 0.00002 2.04885 R15 2.71350 0.00001 -0.00004 0.00001 -0.00003 2.71347 R16 1.83587 0.00000 0.00001 0.00000 0.00000 1.83587 R17 1.83323 0.00001 0.00000 0.00000 0.00000 1.83323 R18 2.52331 0.00000 -0.00005 0.00002 -0.00003 2.52328 R19 2.30738 0.00000 -0.00002 -0.00001 -0.00003 2.30735 R20 2.72998 -0.00003 0.00000 -0.00005 -0.00005 2.72993 R21 2.06456 0.00000 0.00001 0.00000 0.00002 2.06458 R22 2.06162 0.00000 0.00001 0.00001 0.00002 2.06164 R23 2.06150 0.00000 -0.00001 0.00001 -0.00001 2.06150 R24 2.96096 -0.00002 -0.00017 0.00002 -0.00015 2.96080 R25 2.07031 -0.00001 -0.00001 -0.00001 -0.00002 2.07028 R26 2.68026 0.00000 0.00009 0.00000 0.00009 2.68035 R27 2.90070 0.00000 -0.00007 0.00001 -0.00005 2.90065 R28 2.91934 0.00002 -0.00005 0.00003 -0.00002 2.91933 R29 2.06785 0.00001 0.00002 0.00001 0.00003 2.06789 R30 2.69828 -0.00007 -0.00010 -0.00010 -0.00019 2.69809 R31 2.65055 0.00002 0.00016 0.00003 0.00018 2.65073 R32 2.92262 0.00001 0.00007 0.00000 0.00007 2.92269 R33 2.07712 0.00000 0.00001 0.00001 0.00002 2.07714 R34 2.67293 -0.00005 -0.00006 -0.00006 -0.00012 2.67281 R35 2.90122 0.00001 0.00003 -0.00001 0.00002 2.90124 R36 2.08138 0.00000 0.00000 0.00001 0.00001 2.08139 R37 2.67064 -0.00002 0.00001 -0.00003 -0.00003 2.67062 R38 2.06254 0.00000 0.00001 0.00000 0.00001 2.06255 R39 5.63492 0.00001 -0.00028 -0.00036 -0.00064 5.63428 R40 2.72397 0.00001 0.00003 0.00002 0.00005 2.72402 R41 5.68130 -0.00002 -0.00087 -0.00101 -0.00188 5.67942 R42 1.85376 0.00000 0.00001 0.00000 0.00001 1.85377 R43 1.83602 0.00000 0.00001 0.00000 0.00001 1.83603 R44 2.51311 -0.00001 0.00003 0.00000 0.00004 2.51314 R45 2.30066 0.00002 -0.00002 0.00000 -0.00001 2.30065 R46 2.73120 0.00000 -0.00002 0.00000 -0.00002 2.73118 R47 5.13214 -0.00001 0.00065 -0.00004 0.00061 5.13276 R48 2.90936 0.00001 -0.00003 0.00004 0.00000 2.90936 R49 2.07426 0.00000 0.00001 0.00001 0.00002 2.07428 R50 2.70010 -0.00004 0.00001 -0.00007 -0.00006 2.70004 R51 2.88126 0.00001 0.00004 0.00000 0.00004 2.88130 R52 2.89688 0.00000 0.00004 0.00001 0.00005 2.89692 R53 2.07104 0.00000 0.00001 0.00000 0.00000 2.07104 R54 2.72950 0.00002 -0.00006 0.00004 -0.00002 2.72948 R55 2.63867 -0.00001 0.00001 -0.00002 -0.00001 2.63866 R56 2.93084 -0.00001 -0.00003 0.00000 -0.00003 2.93080 R57 2.07862 0.00000 0.00001 0.00000 0.00001 2.07863 R58 2.68070 -0.00001 -0.00007 -0.00001 -0.00008 2.68062 R59 2.91944 -0.00001 -0.00003 -0.00001 -0.00004 2.91940 R60 2.07481 0.00000 -0.00001 0.00001 0.00000 2.07481 R61 2.69736 -0.00001 0.00005 -0.00003 0.00002 2.69738 R62 2.05804 0.00000 0.00000 0.00001 0.00000 2.05805 R63 2.72230 0.00000 -0.00006 0.00001 -0.00005 2.72225 R64 1.83931 0.00000 0.00000 -0.00001 0.00000 1.83931 R65 1.83475 0.00000 0.00000 0.00000 0.00000 1.83475 R66 2.55427 -0.00001 0.00005 -0.00002 0.00003 2.55430 R67 2.27967 0.00001 -0.00001 0.00001 0.00000 2.27967 R68 2.73757 0.00000 0.00000 0.00000 0.00001 2.73758 R69 5.44613 0.00000 -0.00045 0.00043 -0.00002 5.44611 R70 2.06183 0.00000 -0.00001 0.00001 0.00000 2.06183 R71 2.06339 -0.00001 -0.00001 0.00000 -0.00001 2.06338 R72 2.05955 0.00000 0.00000 0.00000 0.00000 2.05954 R73 7.46529 0.00002 0.00003 0.00265 0.00268 7.46797 R74 2.89112 -0.00001 0.00003 -0.00003 0.00001 2.89112 R75 2.08137 0.00000 -0.00001 0.00000 -0.00001 2.08137 R76 2.68833 0.00000 0.00000 0.00001 0.00001 2.68834 R77 2.89126 0.00000 -0.00001 -0.00001 -0.00002 2.89124 R78 2.91032 0.00000 0.00001 0.00001 0.00001 2.91033 R79 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 R80 2.67533 -0.00001 -0.00002 0.00000 -0.00002 2.67531 R81 2.67268 -0.00001 0.00001 -0.00002 -0.00001 2.67267 R82 2.91179 0.00000 -0.00002 -0.00001 -0.00002 2.91177 R83 2.07023 0.00000 0.00000 0.00000 0.00000 2.07023 R84 2.66353 0.00000 0.00000 0.00000 0.00000 2.66353 R85 2.90904 0.00000 -0.00001 -0.00001 -0.00001 2.90902 R86 2.06935 0.00000 -0.00001 0.00000 0.00000 2.06935 R87 2.69280 -0.00001 0.00001 -0.00001 0.00000 2.69280 R88 2.07095 0.00000 0.00000 0.00000 0.00000 2.07095 R89 1.83451 0.00000 0.00000 0.00000 0.00000 1.83451 R90 1.83870 0.00000 0.00000 0.00000 0.00000 1.83870 R91 1.84609 0.00000 -0.00002 -0.00001 -0.00003 1.84606 R92 2.51781 0.00000 0.00000 0.00000 0.00000 2.51781 R93 2.29644 0.00000 0.00000 0.00000 0.00000 2.29644 R94 2.72760 -0.00001 -0.00002 -0.00001 -0.00004 2.72756 R95 2.06475 0.00000 0.00001 0.00000 0.00001 2.06476 R96 2.05824 0.00000 0.00000 0.00000 0.00000 2.05825 R97 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R98 2.06390 0.00000 0.00000 0.00000 -0.00001 2.06389 R99 2.05784 0.00000 0.00000 0.00000 0.00000 2.05784 R100 2.06434 0.00000 0.00001 0.00000 0.00001 2.06435 A1 2.17294 0.00000 0.00004 0.00000 0.00004 2.17298 A2 2.18480 -0.00002 -0.00006 -0.00003 -0.00009 2.18471 A3 1.92324 0.00002 0.00002 0.00003 0.00004 1.92328 A4 1.91138 -0.00001 -0.00005 -0.00001 -0.00006 1.91132 A5 1.93623 0.00000 0.00006 -0.00001 0.00004 1.93628 A6 1.88384 0.00000 0.00000 0.00009 0.00009 1.88393 A7 1.89402 0.00000 -0.00003 0.00002 -0.00001 1.89401 A8 1.97758 0.00000 0.00002 -0.00003 -0.00001 1.97757 A9 1.86076 0.00000 0.00001 -0.00006 -0.00005 1.86072 A10 1.90726 -0.00001 0.00001 -0.00003 -0.00002 1.90725 A11 1.87633 0.00000 -0.00004 0.00001 -0.00003 1.87630 A12 1.94037 0.00000 0.00004 0.00001 0.00006 1.94043 A13 1.89562 0.00000 0.00002 -0.00001 0.00001 1.89563 A14 1.88261 0.00000 -0.00002 0.00003 0.00000 1.88262 A15 1.96085 0.00000 -0.00001 -0.00001 -0.00002 1.96083 A16 1.92040 0.00000 -0.00003 0.00003 0.00001 1.92041 A17 1.88041 0.00000 -0.00001 0.00005 0.00004 1.88045 A18 1.84636 0.00000 0.00002 -0.00003 -0.00001 1.84636 A19 1.91176 0.00000 0.00007 0.00002 0.00009 1.91184 A20 1.96359 0.00000 -0.00006 -0.00003 -0.00009 1.96351 A21 1.93865 0.00000 0.00001 -0.00004 -0.00003 1.93861 A22 2.11545 0.00001 -0.00002 0.00000 -0.00002 2.11542 A23 2.08887 -0.00001 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-1.79869 0.00000 -0.00008 0.00004 -0.00004 -1.79873 D185 0.31130 0.00000 -0.00008 0.00005 -0.00003 0.31127 D186 -1.73303 0.00000 -0.00003 0.00010 0.00007 -1.73296 D187 0.30709 0.00000 0.00000 0.00005 0.00004 0.30714 D188 2.41708 0.00000 -0.00001 0.00006 0.00005 2.41713 D189 0.82955 0.00000 0.00007 0.00005 0.00012 0.82967 D190 2.97120 0.00000 0.00002 0.00004 0.00006 2.97126 D191 -1.22923 0.00000 0.00007 0.00003 0.00010 -1.22913 D192 -1.41405 0.00000 0.00001 -0.00006 -0.00005 -1.41410 D193 0.61669 0.00000 0.00008 -0.00006 0.00002 0.61671 D194 2.72672 0.00000 -0.00001 -0.00003 -0.00004 2.72668 D195 2.84372 0.00000 -0.00002 -0.00002 -0.00005 2.84367 D196 -1.40873 0.00000 0.00005 -0.00003 0.00002 -1.40870 D197 0.70131 0.00000 -0.00004 0.00001 -0.00004 0.70127 D198 0.75644 0.00000 0.00001 -0.00004 -0.00003 0.75641 D199 2.78718 0.00000 0.00008 -0.00004 0.00004 2.78722 D200 -1.38598 0.00000 -0.00001 -0.00001 -0.00002 -1.38600 D201 -1.19562 0.00000 0.00053 0.00006 0.00059 -1.19503 D202 2.91674 0.00000 0.00053 0.00004 0.00057 2.91732 D203 0.86617 0.00000 0.00055 0.00006 0.00061 0.86678 D204 2.50131 0.00000 0.00009 0.00000 0.00009 2.50140 D205 -1.67856 0.00000 0.00011 -0.00006 0.00005 -1.67850 D206 0.43661 0.00000 0.00014 -0.00004 0.00010 0.43671 D207 3.05405 -0.00001 -0.00046 -0.00024 -0.00070 3.05335 D208 -0.82736 0.00000 -0.00005 0.00010 0.00005 -0.82731 D209 -0.04707 -0.00001 -0.00033 -0.00023 -0.00056 -0.04763 D210 2.35471 0.00000 0.00008 0.00011 0.00019 2.35490 D211 -0.92591 0.00000 0.00070 -0.00099 -0.00029 -0.92619 D212 1.18267 0.00000 0.00074 -0.00101 -0.00027 1.18240 D213 -3.01204 0.00000 0.00069 -0.00094 -0.00025 -3.01228 D214 3.01430 0.00000 0.00063 -0.00110 -0.00046 3.01383 D215 -1.16031 0.00000 0.00068 -0.00112 -0.00044 -1.16076 D216 0.92816 0.00000 0.00062 -0.00105 -0.00042 0.92774 D217 -0.58191 -0.00001 -0.00014 -0.00014 -0.00029 -0.58220 D218 -0.04308 0.00000 0.00005 -0.00006 -0.00001 -0.04309 D219 -1.62955 0.00000 0.00005 0.00000 0.00005 -1.62949 D220 -1.88909 0.00000 -0.00033 0.00015 -0.00017 -1.88926 D221 1.78968 0.00000 0.00005 0.00003 0.00008 1.78977 D222 2.32851 0.00000 0.00024 0.00012 0.00036 2.32887 D223 0.74205 0.00001 0.00024 0.00018 0.00042 0.74247 D224 0.48251 0.00000 -0.00014 0.00033 0.00019 0.48270 D225 0.65924 -0.00001 -0.00055 0.00018 -0.00037 0.65887 D226 2.77271 -0.00001 -0.00054 0.00017 -0.00036 2.77234 D227 -1.36981 0.00000 -0.00053 0.00014 -0.00038 -1.37019 D228 -2.48105 -0.00001 0.00045 -0.00077 -0.00032 -2.48137 D229 -1.81270 0.00000 0.00055 -0.00070 -0.00015 -1.81285 D230 2.86487 0.00001 0.00091 -0.00076 0.00014 2.86501 D231 -0.59886 0.00000 0.00039 -0.00044 -0.00005 -0.59890 D232 -3.04861 0.00000 0.00014 -0.00011 0.00004 -3.04857 D233 1.13207 0.00000 0.00010 -0.00004 0.00006 1.13213 D234 -0.98515 0.00000 0.00013 -0.00006 0.00007 -0.98508 D235 1.13096 0.00000 0.00012 -0.00012 0.00000 1.13096 D236 -0.97155 0.00000 0.00007 -0.00004 0.00002 -0.97152 D237 -3.08877 0.00000 0.00010 -0.00006 0.00004 -3.08873 D238 -1.00975 0.00000 0.00011 -0.00011 0.00000 -1.00975 D239 -3.11226 0.00000 0.00006 -0.00004 0.00002 -3.11224 D240 1.05371 0.00000 0.00009 -0.00006 0.00003 1.05374 D241 1.03760 0.00000 -0.00009 -0.00001 -0.00010 1.03750 D242 -1.04779 0.00000 -0.00011 0.00000 -0.00011 -1.04790 D243 -3.09435 0.00000 -0.00015 -0.00002 -0.00016 -3.09451 D244 2.73192 0.00000 -0.00064 0.00034 -0.00030 2.73162 D245 -0.45886 0.00000 -0.00058 0.00027 -0.00031 -0.45916 D246 -1.50097 0.00000 -0.00066 0.00032 -0.00035 -1.50131 D247 1.59144 0.00000 -0.00061 0.00025 -0.00036 1.59109 D248 0.57624 0.00000 -0.00062 0.00034 -0.00028 0.57595 D249 -2.61454 0.00000 -0.00057 0.00028 -0.00029 -2.61483 D250 2.96411 0.00000 0.00009 0.00006 0.00016 2.96427 D251 0.90457 0.00000 0.00009 0.00006 0.00015 0.90472 D252 -1.12261 0.00000 0.00008 0.00007 0.00016 -1.12245 D253 0.93155 0.00000 0.00009 0.00006 0.00016 0.93171 D254 -1.12798 0.00000 0.00009 0.00005 0.00015 -1.12784 D255 3.12802 0.00000 0.00008 0.00007 0.00016 3.12818 D256 -1.21758 0.00000 0.00005 0.00012 0.00017 -1.21742 D257 3.00606 0.00000 0.00005 0.00011 0.00016 3.00622 D258 0.97888 0.00000 0.00004 0.00013 0.00017 0.97905 D259 -1.02197 0.00000 -0.00001 0.00001 0.00000 -1.02197 D260 -3.11260 0.00000 0.00001 0.00001 0.00002 -3.11258 D261 1.06105 0.00000 0.00000 -0.00003 -0.00003 1.06102 D262 -2.90291 0.00000 0.00028 0.00011 0.00040 -2.90251 D263 -0.81164 0.00000 0.00024 0.00014 0.00038 -0.81126 D264 1.23110 0.00001 0.00026 0.00017 0.00043 1.23153 D265 -0.88221 0.00000 -0.00010 -0.00012 -0.00022 -0.88243 D266 1.19291 0.00000 -0.00011 -0.00008 -0.00019 1.19271 D267 -3.05213 0.00000 -0.00010 -0.00005 -0.00015 -3.05228 D268 1.16828 0.00000 -0.00012 -0.00012 -0.00024 1.16804 D269 -3.03980 0.00000 -0.00013 -0.00008 -0.00021 -3.04001 D270 -1.00165 0.00000 -0.00011 -0.00005 -0.00016 -1.00181 D271 -3.05556 0.00000 -0.00008 -0.00013 -0.00021 -3.05577 D272 -0.98045 0.00000 -0.00009 -0.00009 -0.00018 -0.98063 D273 1.05770 0.00000 -0.00008 -0.00006 -0.00014 1.05757 D274 -0.82337 0.00000 -0.00009 -0.00013 -0.00022 -0.82359 D275 1.34309 0.00000 -0.00014 -0.00013 -0.00027 1.34282 D276 -2.86174 0.00000 -0.00009 -0.00012 -0.00022 -2.86196 D277 -1.16530 0.00001 0.00003 0.00015 0.00018 -1.16512 D278 0.90968 0.00000 0.00004 0.00010 0.00015 0.90983 D279 3.01540 0.00000 -0.00001 0.00012 0.00011 3.01551 D280 3.03675 0.00001 0.00005 0.00013 0.00018 3.03693 D281 -1.17145 0.00000 0.00006 0.00008 0.00014 -1.17131 D282 0.93427 0.00000 0.00001 0.00010 0.00011 0.93438 D283 1.01726 0.00001 0.00005 0.00011 0.00017 1.01742 D284 3.09224 0.00000 0.00006 0.00007 0.00013 3.09237 D285 -1.08522 0.00000 0.00001 0.00008 0.00010 -1.08513 D286 1.00847 -0.00001 -0.00038 -0.00033 -0.00071 1.00777 D287 -1.15661 0.00000 -0.00038 -0.00025 -0.00063 -1.15724 D288 3.07933 0.00000 -0.00038 -0.00029 -0.00067 3.07867 D289 3.09793 0.00000 -0.00005 -0.00005 -0.00010 3.09783 D290 0.00685 0.00000 -0.00010 0.00001 -0.00009 0.00676 D291 1.07025 0.00000 0.00024 0.00012 0.00036 1.07061 D292 -3.12836 0.00000 0.00023 0.00012 0.00035 -3.12801 D293 -1.03917 0.00000 0.00025 0.00012 0.00037 -1.03880 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003255 0.001800 NO RMS Displacement 0.000553 0.001200 YES Predicted change in Energy=-1.982464D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 15:45:16 2014, MaxMem= 1048576000 cpu: 3.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -3.576578 -0.523159 1.773335 2 6 0 -4.420434 -0.908768 -0.445385 3 6 0 -5.772505 -1.192043 0.210199 4 6 0 -5.553616 -2.001903 1.490049 5 6 0 -4.460865 -1.373710 2.318389 6 1 0 -6.359394 -1.798370 -0.492029 7 1 0 -6.495049 -1.993716 2.056597 8 1 0 -4.387823 -1.622445 3.371143 9 1 0 -3.936651 -1.851992 -0.705443 10 8 0 -3.549718 -0.177408 0.456522 11 8 0 -4.640509 -0.083992 -1.540506 12 8 0 -6.430271 0.008513 0.563742 13 1 0 -6.498268 0.535471 -0.249587 14 8 0 -5.223064 -3.325339 1.061260 15 1 0 -5.093572 -3.881758 1.845307 16 6 0 -2.422353 0.107342 2.498628 17 8 0 -2.538715 0.484529 3.774214 18 8 0 -1.348031 0.260190 1.938886 19 6 0 -3.791461 0.753842 4.441313 20 1 0 -4.055168 -0.092484 5.079911 21 1 0 -3.606361 1.631200 5.062765 22 1 0 -4.592820 0.952595 3.728307 23 6 0 -2.723592 1.037692 -2.742456 24 6 0 -1.231998 -0.584475 -1.767819 25 6 0 -1.909374 -1.827403 -2.386547 26 6 0 -3.182580 -1.399808 -3.153454 27 6 0 -3.827195 -0.074307 -2.723831 28 1 0 -2.754419 1.495423 -3.737321 29 1 0 -2.182929 -2.493226 -1.555866 30 1 0 -2.823271 -1.206009 -4.176429 31 1 0 -4.556839 0.187126 -3.492300 32 1 0 -1.691361 -0.398666 -0.792163 33 8 0 -1.394808 0.561265 -2.604057 34 8 0 0.136116 -0.702115 -1.481440 35 8 0 -1.132600 -2.536194 -3.332454 36 1 0 -0.399325 -2.976216 -2.851837 37 8 0 -4.181771 -2.399221 -3.150857 38 1 0 -3.795568 -3.189649 -3.563225 39 6 0 -2.989989 2.167267 -1.737876 40 8 0 -4.136846 2.781516 -2.013646 41 8 0 -2.227144 2.493955 -0.847074 42 6 0 2.020028 0.430128 -2.481178 43 6 0 2.818856 -0.564332 -0.394496 44 6 0 3.131573 -1.746940 -1.318450 45 6 0 1.991834 -2.030299 -2.331385 46 6 0 1.091327 -0.795449 -2.556965 47 1 0 2.893959 0.234103 -3.115749 48 1 0 3.266560 -2.623429 -0.667709 49 1 0 2.485070 -2.255221 -3.286166 50 1 0 0.587689 -0.845947 -3.521265 51 1 0 1.999465 -0.831964 0.282313 52 8 0 2.435462 0.619813 -1.127329 53 8 0 3.972590 -0.256866 0.329429 54 8 0 4.299926 -1.481793 -2.077957 55 1 0 4.972521 -1.152014 -1.456493 56 8 0 1.165802 -3.119835 -1.921463 57 1 0 1.687565 -3.936747 -1.976971 58 6 0 1.387914 1.696625 -3.047905 59 8 0 1.255057 2.693980 -2.145318 60 8 0 1.084267 1.784492 -4.212103 61 6 0 0.763440 3.943723 -2.688529 62 1 0 1.376250 4.249109 -3.538028 63 1 0 -0.274233 3.828830 -3.008328 64 1 0 0.842795 4.664838 -1.875205 65 6 0 4.997288 -0.465915 2.488512 66 6 0 6.275635 1.521418 2.250247 67 6 0 5.156806 2.249380 1.482039 68 6 0 3.786066 1.649800 1.850498 69 6 0 3.815147 0.116957 1.711695 70 1 0 4.832335 -0.265904 3.558977 71 1 0 5.329784 2.087777 0.412402 72 1 0 3.558422 1.897620 2.892563 73 1 0 2.884472 -0.316281 2.095295 74 1 0 7.256155 1.815693 1.863039 75 8 0 6.226972 0.117486 2.074582 76 8 0 6.124719 1.901862 3.604047 77 1 0 6.925872 1.647996 4.089965 78 8 0 5.227244 3.640896 1.695006 79 1 0 5.332958 3.767960 2.653863 80 8 0 2.727792 2.210874 1.078622 81 1 0 2.939876 2.052122 0.138335 82 6 0 5.061989 -1.985722 2.324704 83 8 0 6.287125 -2.464820 2.536161 84 8 0 4.081726 -2.662144 2.083246 85 6 0 6.422351 -3.899614 2.456293 86 1 0 6.155468 -4.249415 1.456175 87 1 0 7.471602 -4.101463 2.667561 88 1 0 5.776600 -4.383178 3.192949 89 6 0 -4.518906 3.868630 -1.141266 90 1 0 -3.750323 4.644577 -1.144717 91 1 0 -5.453323 4.250475 -1.549802 92 1 0 -4.663406 3.495448 -0.124799 93 19 0 0.103820 1.712552 0.307664 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0768529 0.0336812 0.0324147 Leave Link 202 at Thu Oct 23 15:45:16 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9235.2349212629 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 15:45:16 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 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= 818 820 822 828 829 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 15:45:19 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 15:45:19 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_input0817-190058/Gau-87268.chk" B after Tr= -0.000027 -0.000135 0.000068 Rot= 1.000000 -0.000008 -0.000004 -0.000005 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 15:45:22 2014, MaxMem= 1048576000 cpu: 18.3 (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= 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= -3496.10095020096 DIIS: error= 2.73D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10095020096 IErMin= 1 ErrMin= 2.73D-05 ErrMax= 2.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-06 BMatP= 1.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.900 Goal= None Shift= 0.000 RMSDP=2.32D-06 MaxDP=1.68D-04 OVMax= 2.15D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.32D-06 CP: 1.00D+00 E= -3496.10095295332 Delta-E= -0.000002752362 Rises=F Damp=F DIIS: error= 3.61D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10095295332 IErMin= 2 ErrMin= 3.61D-06 ErrMax= 3.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-08 BMatP= 1.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.659D-01 0.107D+01 Coeff: -0.659D-01 0.107D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.31D-07 MaxDP=2.35D-05 DE=-2.75D-06 OVMax= 4.36D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.92D-07 CP: 1.00D+00 1.08D+00 E= -3496.10095296861 Delta-E= -0.000000015294 Rises=F Damp=F DIIS: error= 3.52D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.10095296861 IErMin= 3 ErrMin= 3.52D-06 ErrMax= 3.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-08 BMatP= 2.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-01 0.599D+00 0.448D+00 Coeff: -0.471D-01 0.599D+00 0.448D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.19D-07 MaxDP=1.97D-05 DE=-1.53D-08 OVMax= 3.15D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.24D-07 CP: 1.00D+00 1.09D+00 5.45D-01 E= -3496.10095299104 Delta-E= -0.000000022423 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10095299104 IErMin= 4 ErrMin= 1.17D-06 ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-09 BMatP= 2.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-01 0.201D+00 0.260D+00 0.556D+00 Coeff: -0.176D-01 0.201D+00 0.260D+00 0.556D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.39D-08 MaxDP=9.49D-06 DE=-2.24D-08 OVMax= 1.29D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.87D-08 CP: 1.00D+00 1.09D+00 5.80D-01 6.89D-01 E= -3496.10095299215 Delta-E= -0.000000001111 Rises=F Damp=F DIIS: error= 5.65D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10095299215 IErMin= 5 ErrMin= 5.65D-07 ErrMax= 5.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-10 BMatP= 3.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.605D-02 0.634D-01 0.117D+00 0.355D+00 0.470D+00 Coeff: -0.605D-02 0.634D-01 0.117D+00 0.355D+00 0.470D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.57D-08 MaxDP=3.45D-06 DE=-1.11D-09 OVMax= 4.22D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.57D-08 CP: 1.00D+00 1.09D+00 5.95D-01 7.44D-01 6.29D-01 E= -3496.10095299277 Delta-E= -0.000000000624 Rises=F Damp=F DIIS: error= 9.69D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10095299277 IErMin= 6 ErrMin= 9.69D-08 ErrMax= 9.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-11 BMatP= 5.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-03 0.171D-02 0.221D-01 0.102D+00 0.241D+00 0.633D+00 Coeff: -0.471D-03 0.171D-02 0.221D-01 0.102D+00 0.241D+00 0.633D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.61D-09 MaxDP=5.87D-07 DE=-6.24D-10 OVMax= 1.02D-06 SCF Done: E(RB3LYP) = -3496.10095299 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0075 KE= 3.470076150141D+03 PE=-2.664292448837D+04 EE= 1.044151246397D+04 Leave Link 502 at Thu Oct 23 15:48:14 2014, MaxMem= 1048576000 cpu: 1373.3 (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 15:48:15 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 15:48:15 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 15:49:45 2014, MaxMem= 1048576000 cpu: 720.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.66013069D-01 1.40281472D-02 1.72942169D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026286 0.000007150 -0.000038507 2 6 0.000017497 -0.000011184 -0.000004121 3 6 -0.000021855 0.000001202 -0.000004571 4 6 -0.000004423 0.000034766 0.000020445 5 6 -0.000019215 -0.000013091 -0.000002483 6 1 0.000003283 0.000000601 -0.000000724 7 1 0.000004714 -0.000007038 -0.000002293 8 1 0.000000655 -0.000005254 -0.000011559 9 1 -0.000006489 -0.000000666 0.000003415 10 8 -0.000022502 0.000003287 0.000014224 11 8 0.000011655 0.000013866 0.000013195 12 8 0.000008589 -0.000005747 -0.000005485 13 1 -0.000003606 -0.000001647 -0.000001310 14 8 0.000012167 -0.000025785 -0.000023532 15 1 -0.000005872 -0.000004530 0.000000829 16 6 -0.000016067 0.000011981 0.000002654 17 8 -0.000017189 -0.000001606 0.000011876 18 8 0.000009193 -0.000006623 -0.000000548 19 6 0.000025505 -0.000017461 -0.000007655 20 1 -0.000007048 0.000003032 0.000003535 21 1 -0.000002091 -0.000006176 0.000002241 22 1 -0.000004539 -0.000002018 -0.000002598 23 6 0.000038043 -0.000002750 -0.000006842 24 6 0.000007826 0.000109019 -0.000024251 25 6 0.000014352 -0.000042180 -0.000026768 26 6 -0.000021084 -0.000003240 -0.000000844 27 6 -0.000008809 -0.000013389 -0.000014447 28 1 0.000000011 0.000002601 0.000003839 29 1 0.000003678 0.000005033 -0.000001590 30 1 0.000001980 0.000003923 -0.000001332 31 1 0.000002203 0.000003234 0.000000085 32 1 -0.000010173 -0.000013902 0.000009941 33 8 -0.000011943 -0.000037371 0.000021770 34 8 -0.000003537 -0.000030536 0.000010236 35 8 -0.000007768 0.000018794 0.000017819 36 1 0.000000741 -0.000000407 -0.000003153 37 8 0.000017588 0.000006284 -0.000006633 38 1 -0.000001096 0.000002297 -0.000005193 39 6 -0.000046795 0.000018239 -0.000010548 40 8 0.000013087 -0.000008194 0.000000166 41 8 0.000032467 -0.000019767 0.000013866 42 6 0.000016308 0.000016020 0.000033738 43 6 0.000031400 -0.000025545 0.000023450 44 6 -0.000017024 0.000005226 0.000011136 45 6 -0.000018704 -0.000016207 0.000004993 46 6 0.000005323 0.000013529 -0.000019530 47 1 -0.000005396 -0.000000682 -0.000003182 48 1 0.000002169 0.000002366 -0.000003301 49 1 0.000005831 0.000003289 -0.000000364 50 1 0.000001239 -0.000001806 0.000003970 51 1 0.000000777 0.000005532 -0.000000043 52 8 -0.000030752 0.000013446 -0.000035631 53 8 -0.000006676 -0.000001194 -0.000017558 54 8 0.000014497 0.000003062 -0.000004214 55 1 0.000003375 0.000002433 0.000001884 56 8 0.000016474 0.000015410 -0.000000850 57 1 -0.000000991 -0.000000042 -0.000007953 58 6 0.000016525 0.000022237 0.000028456 59 8 -0.000003448 -0.000001817 -0.000012804 60 8 -0.000012012 -0.000000727 -0.000007221 61 6 0.000007891 0.000008668 -0.000007166 62 1 -0.000000042 0.000002094 0.000002456 63 1 0.000003602 0.000012093 -0.000003984 64 1 0.000001593 -0.000000049 0.000004575 65 6 -0.000001704 -0.000001738 -0.000002612 66 6 -0.000000938 -0.000001707 0.000008532 67 6 0.000002535 -0.000005515 0.000001876 68 6 -0.000005824 0.000004656 -0.000001108 69 6 -0.000007915 -0.000002582 0.000014649 70 1 0.000000624 -0.000000166 0.000001585 71 1 -0.000000931 -0.000000132 0.000002999 72 1 0.000001544 -0.000002359 0.000002994 73 1 0.000001924 -0.000001755 -0.000002405 74 1 -0.000001993 -0.000001210 0.000004052 75 8 -0.000005683 -0.000003152 0.000000899 76 8 -0.000001522 -0.000003590 0.000000578 77 1 0.000001437 -0.000000044 0.000005877 78 8 0.000000469 0.000000801 0.000002140 79 1 -0.000003881 -0.000001479 0.000007569 80 8 -0.000001013 -0.000006190 0.000011910 81 1 -0.000000899 0.000005497 -0.000002511 82 6 0.000003743 0.000000338 -0.000000446 83 8 -0.000005337 -0.000000633 -0.000001386 84 8 -0.000000061 -0.000006509 0.000002502 85 6 0.000000513 0.000002300 0.000001064 86 1 0.000001101 -0.000001010 -0.000001687 87 1 -0.000000749 -0.000002626 -0.000000436 88 1 -0.000001229 -0.000002241 -0.000002083 89 6 -0.000001168 0.000006442 0.000007757 90 1 -0.000000468 -0.000000338 0.000001790 91 1 0.000000532 0.000000409 0.000000602 92 1 -0.000000256 -0.000001925 -0.000000315 93 19 -0.000014233 -0.000015625 0.000001607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109019 RMS 0.000013484 Leave Link 716 at Thu Oct 23 15:49:45 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040178 RMS 0.000005610 Search for a local minimum. Step number 54 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .56103D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 DE= -2.84D-07 DEPred=-1.98D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 7.63D-03 DXMaxT set to 1.44D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 -1 1 1 1 1 1 1 0 1 1 0 -1 1 0 1 1 1 ITU= 1 1 1 1 0 0 -1 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00042 0.00121 0.00204 0.00246 0.00259 Eigenvalues --- 0.00295 0.00371 0.00487 0.00499 0.00577 Eigenvalues --- 0.00609 0.00674 0.00835 0.00918 0.01079 Eigenvalues --- 0.01149 0.01170 0.01324 0.01355 0.01394 Eigenvalues --- 0.01440 0.01480 0.01488 0.01503 0.01508 Eigenvalues --- 0.01539 0.01565 0.01609 0.01634 0.01665 Eigenvalues --- 0.01713 0.01772 0.01852 0.01934 0.02113 Eigenvalues --- 0.02158 0.02199 0.02240 0.02251 0.02320 Eigenvalues --- 0.02406 0.02472 0.02521 0.02766 0.02854 Eigenvalues --- 0.03098 0.03175 0.03298 0.03571 0.03634 Eigenvalues --- 0.03721 0.03869 0.04062 0.04180 0.04302 Eigenvalues --- 0.04342 0.04482 0.04515 0.04544 0.04632 Eigenvalues --- 0.04684 0.04789 0.04886 0.04908 0.04988 Eigenvalues --- 0.05012 0.05055 0.05213 0.05253 0.05298 Eigenvalues --- 0.05331 0.05375 0.05469 0.05549 0.05756 Eigenvalues --- 0.05882 0.05943 0.06022 0.06071 0.06272 Eigenvalues --- 0.06285 0.06344 0.06542 0.06622 0.06668 Eigenvalues --- 0.06783 0.06834 0.06903 0.07071 0.07116 Eigenvalues --- 0.07196 0.07217 0.07315 0.07402 0.07448 Eigenvalues --- 0.07852 0.07910 0.08222 0.08259 0.08335 Eigenvalues --- 0.08419 0.08496 0.08541 0.09181 0.09415 Eigenvalues --- 0.09799 0.10237 0.10302 0.10332 0.10361 Eigenvalues --- 0.10533 0.10748 0.10786 0.10808 0.10843 Eigenvalues --- 0.10949 0.11085 0.11395 0.11821 0.12043 Eigenvalues --- 0.12598 0.13042 0.13588 0.14129 0.14858 Eigenvalues --- 0.14949 0.15512 0.15826 0.15881 0.15909 Eigenvalues --- 0.15963 0.15988 0.15993 0.16000 0.16002 Eigenvalues --- 0.16003 0.16017 0.16024 0.16029 0.16046 Eigenvalues --- 0.16062 0.16096 0.16180 0.16253 0.16357 Eigenvalues --- 0.16638 0.17074 0.17251 0.17856 0.18039 Eigenvalues --- 0.18554 0.18798 0.18896 0.19288 0.19530 Eigenvalues --- 0.19901 0.20093 0.20139 0.20361 0.20996 Eigenvalues --- 0.21711 0.22021 0.23180 0.23896 0.24086 Eigenvalues --- 0.24312 0.24544 0.24645 0.24852 0.25001 Eigenvalues --- 0.25033 0.25241 0.25339 0.25415 0.25762 Eigenvalues --- 0.25910 0.26103 0.26159 0.26420 0.26633 Eigenvalues --- 0.26933 0.27023 0.27132 0.27281 0.27559 Eigenvalues --- 0.27744 0.28738 0.29000 0.29212 0.29826 Eigenvalues --- 0.30345 0.30634 0.30964 0.31024 0.31204 Eigenvalues --- 0.31312 0.31458 0.31476 0.31518 0.31587 Eigenvalues --- 0.31605 0.31632 0.31670 0.31745 0.31800 Eigenvalues --- 0.31864 0.31908 0.31947 0.32102 0.32223 Eigenvalues --- 0.32611 0.33948 0.34137 0.34227 0.34232 Eigenvalues --- 0.34239 0.34242 0.34245 0.34267 0.34380 Eigenvalues --- 0.34452 0.34457 0.34460 0.35068 0.36676 Eigenvalues --- 0.37620 0.38271 0.39095 0.39582 0.39782 Eigenvalues --- 0.40116 0.40963 0.40996 0.41977 0.42140 Eigenvalues --- 0.42821 0.43242 0.43386 0.43537 0.43662 Eigenvalues --- 0.43925 0.44134 0.44519 0.44646 0.44827 Eigenvalues --- 0.45351 0.45709 0.45980 0.46438 0.47286 Eigenvalues --- 0.48814 0.51896 0.52484 0.53104 0.54229 Eigenvalues --- 0.55424 0.56141 0.57216 0.57739 0.58038 Eigenvalues --- 0.58071 0.58129 0.58177 0.58204 0.59412 Eigenvalues --- 0.68067 0.75156 0.91040 0.96936 0.98180 Eigenvalues --- 0.98873 1.13136 2.74325 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-3.89865973D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.80D-06 SmlDif= 1.00D-05 RMS Error= 0.1906063414D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.42235 -0.22000 -0.40535 0.16961 0.03340 Iteration 1 RMS(Cart)= 0.00056605 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000031 ITry= 1 IFail=0 DXMaxC= 3.00D-03 DCOld= 1.00D+10 DXMaxT= 1.44D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53708 0.00001 0.00000 0.00002 0.00001 2.53710 R2 2.57326 -0.00002 0.00000 -0.00003 -0.00003 2.57323 R3 2.83825 0.00001 0.00004 0.00000 0.00004 2.83829 R4 2.88957 0.00001 0.00001 0.00001 0.00002 2.88959 R5 2.06261 0.00000 0.00000 0.00000 -0.00001 2.06261 R6 2.74269 0.00000 0.00000 -0.00002 -0.00002 2.74267 R7 2.62391 0.00000 0.00000 -0.00001 0.00000 2.62391 R8 2.89184 0.00000 0.00001 0.00000 0.00001 2.89185 R9 2.07457 0.00000 0.00000 -0.00001 -0.00001 2.07456 R10 2.67180 -0.00001 -0.00002 0.00000 -0.00002 2.67178 R11 2.85022 -0.00001 -0.00001 -0.00002 -0.00003 2.85019 R12 2.07641 0.00000 -0.00002 -0.00001 -0.00002 2.07639 R13 2.70211 0.00003 0.00006 0.00003 0.00010 2.70221 R14 2.04885 -0.00001 0.00001 -0.00001 0.00000 2.04884 R15 2.71347 0.00001 -0.00001 0.00002 0.00001 2.71348 R16 1.83587 0.00000 0.00000 0.00000 0.00000 1.83587 R17 1.83323 0.00001 0.00000 0.00000 0.00001 1.83324 R18 2.52328 0.00001 -0.00003 0.00000 -0.00002 2.52326 R19 2.30735 0.00001 -0.00001 0.00001 0.00000 2.30735 R20 2.72993 -0.00002 -0.00006 -0.00001 -0.00007 2.72987 R21 2.06458 0.00000 0.00001 0.00000 0.00001 2.06458 R22 2.06164 0.00000 0.00001 0.00000 0.00001 2.06165 R23 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 R24 2.96080 0.00001 -0.00006 0.00003 -0.00003 2.96077 R25 2.07028 0.00000 -0.00002 0.00000 -0.00002 2.07027 R26 2.68035 -0.00001 0.00002 -0.00003 -0.00001 2.68034 R27 2.90065 0.00001 -0.00003 0.00001 -0.00002 2.90063 R28 2.91933 0.00002 0.00001 0.00006 0.00007 2.91940 R29 2.06789 0.00001 0.00002 0.00002 0.00004 2.06793 R30 2.69809 -0.00004 -0.00020 -0.00004 -0.00024 2.69785 R31 2.65073 0.00000 0.00012 -0.00002 0.00011 2.65084 R32 2.92269 0.00000 0.00006 0.00002 0.00008 2.92277 R33 2.07714 0.00000 0.00001 -0.00001 0.00000 2.07714 R34 2.67281 -0.00003 -0.00010 -0.00001 -0.00011 2.67270 R35 2.90124 0.00000 0.00002 0.00000 0.00003 2.90127 R36 2.08139 0.00000 0.00001 0.00000 0.00001 2.08140 R37 2.67062 -0.00001 -0.00003 -0.00001 -0.00004 2.67058 R38 2.06255 0.00000 0.00001 -0.00001 0.00000 2.06255 R39 5.63428 0.00000 -0.00022 -0.00032 -0.00055 5.63373 R40 2.72402 0.00000 0.00004 0.00002 0.00006 2.72409 R41 5.67942 -0.00001 -0.00061 -0.00035 -0.00096 5.67846 R42 1.85377 0.00000 0.00001 0.00000 0.00000 1.85377 R43 1.83603 0.00000 0.00001 0.00000 0.00000 1.83603 R44 2.51314 -0.00001 0.00000 -0.00002 -0.00002 2.51313 R45 2.30065 0.00002 0.00001 0.00000 0.00001 2.30066 R46 2.73118 0.00001 0.00000 0.00001 0.00001 2.73119 R47 5.13276 -0.00002 -0.00004 -0.00031 -0.00035 5.13241 R48 2.90936 0.00001 0.00001 -0.00001 0.00000 2.90936 R49 2.07428 0.00000 0.00001 0.00000 0.00001 2.07429 R50 2.70004 -0.00002 -0.00007 -0.00003 -0.00009 2.69995 R51 2.88130 0.00000 0.00002 0.00001 0.00004 2.88133 R52 2.89692 -0.00001 0.00002 -0.00002 0.00001 2.89693 R53 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 R54 2.72948 0.00003 0.00001 0.00005 0.00007 2.72955 R55 2.63866 -0.00002 -0.00002 -0.00004 -0.00005 2.63861 R56 2.93080 0.00000 0.00000 0.00002 0.00001 2.93082 R57 2.07863 0.00000 0.00001 0.00000 0.00000 2.07863 R58 2.68062 0.00002 -0.00003 0.00003 0.00000 2.68062 R59 2.91940 0.00001 -0.00001 0.00001 0.00000 2.91940 R60 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 R61 2.69738 -0.00002 0.00001 -0.00004 -0.00003 2.69736 R62 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05803 R63 2.72225 0.00001 -0.00003 0.00002 -0.00001 2.72224 R64 1.83931 0.00000 0.00000 0.00000 0.00000 1.83932 R65 1.83475 0.00000 0.00000 0.00000 0.00000 1.83475 R66 2.55430 -0.00002 -0.00001 -0.00003 -0.00004 2.55426 R67 2.27967 0.00001 0.00000 0.00001 0.00001 2.27968 R68 2.73758 0.00000 0.00001 0.00001 0.00003 2.73760 R69 5.44611 0.00001 0.00038 0.00032 0.00070 5.44681 R70 2.06183 0.00000 0.00000 0.00001 0.00000 2.06184 R71 2.06338 0.00000 -0.00001 0.00000 0.00000 2.06338 R72 2.05954 0.00000 0.00000 0.00000 0.00000 2.05954 R73 7.46797 0.00002 0.00052 0.00199 0.00251 7.47048 R74 2.89112 0.00000 0.00001 0.00000 0.00000 2.89113 R75 2.08137 0.00000 0.00000 0.00000 0.00000 2.08136 R76 2.68834 0.00000 0.00001 -0.00001 0.00000 2.68834 R77 2.89124 0.00000 -0.00001 0.00001 0.00000 2.89124 R78 2.91033 0.00000 0.00001 0.00000 0.00001 2.91034 R79 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 R80 2.67531 0.00000 -0.00001 0.00000 -0.00001 2.67530 R81 2.67267 0.00000 -0.00001 0.00000 -0.00001 2.67266 R82 2.91177 0.00000 -0.00001 0.00001 0.00000 2.91177 R83 2.07023 0.00000 0.00000 0.00000 0.00000 2.07022 R84 2.66353 0.00000 0.00000 0.00000 0.00000 2.66354 R85 2.90902 0.00000 0.00000 0.00000 0.00000 2.90903 R86 2.06935 0.00000 0.00000 0.00000 0.00000 2.06934 R87 2.69280 0.00000 0.00001 -0.00001 0.00000 2.69280 R88 2.07095 0.00000 0.00000 -0.00001 -0.00001 2.07095 R89 1.83451 0.00000 0.00000 0.00000 0.00000 1.83451 R90 1.83870 0.00000 0.00000 0.00000 0.00001 1.83871 R91 1.84606 0.00000 -0.00001 0.00001 -0.00001 1.84606 R92 2.51781 0.00000 0.00000 0.00000 0.00000 2.51781 R93 2.29644 0.00000 0.00000 0.00000 0.00000 2.29644 R94 2.72756 0.00000 -0.00003 0.00001 -0.00002 2.72754 R95 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R96 2.05825 0.00000 0.00000 0.00000 0.00000 2.05825 R97 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R98 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R99 2.05784 0.00000 0.00000 0.00000 0.00000 2.05784 R100 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 A1 2.17298 -0.00001 0.00002 -0.00003 -0.00001 2.17297 A2 2.18471 -0.00001 -0.00007 -0.00003 -0.00010 2.18461 A3 1.92328 0.00002 0.00005 0.00006 0.00010 1.92339 A4 1.91132 0.00000 -0.00007 -0.00001 -0.00008 1.91124 A5 1.93628 0.00000 0.00000 -0.00002 -0.00002 1.93626 A6 1.88393 0.00001 0.00007 -0.00003 0.00004 1.88397 A7 1.89401 0.00000 -0.00001 0.00004 0.00004 1.89404 A8 1.97757 0.00000 0.00003 0.00003 0.00006 1.97763 A9 1.86072 -0.00001 -0.00002 -0.00002 -0.00004 1.86068 A10 1.90725 -0.00001 -0.00004 -0.00004 -0.00008 1.90717 A11 1.87630 0.00000 -0.00002 0.00001 0.00000 1.87630 A12 1.94043 0.00000 0.00003 0.00000 0.00004 1.94046 A13 1.89563 0.00000 0.00001 -0.00001 0.00000 1.89563 A14 1.88262 0.00000 0.00000 0.00003 0.00003 1.88264 A15 1.96083 0.00000 0.00001 0.00000 0.00002 1.96085 A16 1.92041 0.00000 0.00000 0.00002 0.00002 1.92043 A17 1.88045 0.00000 0.00004 0.00001 0.00006 1.88051 A18 1.84636 0.00000 -0.00002 -0.00002 -0.00004 1.84632 A19 1.91184 0.00000 0.00006 0.00000 0.00006 1.91190 A20 1.96351 0.00000 -0.00006 0.00001 -0.00005 1.96346 A21 1.93861 0.00000 -0.00003 -0.00002 -0.00005 1.93857 A22 2.11542 0.00001 0.00001 0.00002 0.00002 2.11544 A23 2.08883 0.00000 -0.00003 0.00000 -0.00004 2.08879 A24 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D149 -1.26954 0.00000 0.00008 -0.00010 -0.00002 -1.26957 D150 0.80080 0.00000 0.00006 -0.00011 -0.00004 0.80076 D151 -1.24250 0.00000 0.00004 -0.00009 -0.00005 -1.24255 D152 2.92911 0.00000 0.00004 -0.00008 -0.00003 2.92907 D153 -1.37088 0.00000 0.00001 -0.00017 -0.00016 -1.37104 D154 2.86900 0.00000 -0.00001 -0.00015 -0.00017 2.86884 D155 0.75742 0.00000 -0.00001 -0.00014 -0.00014 0.75728 D156 0.75510 0.00000 -0.00007 0.00015 0.00008 0.75518 D157 -1.30944 0.00001 -0.00005 0.00021 0.00017 -1.30927 D158 2.94593 0.00001 0.00002 0.00021 0.00023 2.94616 D159 2.06898 0.00001 0.00009 0.00012 0.00021 2.06919 D160 -1.11191 0.00001 0.00004 0.00019 0.00022 -1.11169 D161 -2.15890 0.00000 0.00001 0.00007 0.00009 -2.15882 D162 0.94339 0.00000 -0.00004 0.00014 0.00010 0.94349 D163 -0.08240 0.00000 0.00001 0.00010 0.00011 -0.08229 D164 3.01989 0.00000 -0.00004 0.00016 0.00012 3.02001 D165 1.19368 0.00000 0.00004 0.00012 0.00016 1.19385 D166 -0.89718 0.00000 0.00006 0.00010 0.00016 -0.89702 D167 -3.00825 0.00000 0.00007 0.00014 0.00020 -3.00805 D168 -0.91103 0.00000 0.00005 0.00013 0.00018 -0.91085 D169 -3.00189 0.00000 0.00006 0.00011 0.00017 -3.00172 D170 1.17022 0.00000 0.00007 0.00015 0.00022 1.17044 D171 -2.98238 0.00000 0.00003 0.00014 0.00017 -2.98221 D172 1.20994 0.00000 0.00004 0.00012 0.00016 1.21011 D173 -0.90113 0.00000 0.00005 0.00016 0.00021 -0.90092 D174 0.31618 0.00000 0.00004 -0.00017 -0.00013 0.31606 D175 -1.80145 0.00000 0.00004 -0.00018 -0.00014 -1.80158 D176 2.39490 0.00000 0.00001 -0.00018 -0.00017 2.39473 D177 -2.46391 0.00000 -0.00009 -0.00002 -0.00011 -2.46402 D178 -0.36676 0.00001 -0.00010 0.00000 -0.00010 -0.36686 D179 1.69539 0.00001 -0.00008 -0.00003 -0.00010 1.69529 D180 0.38282 0.00000 -0.00008 -0.00007 -0.00015 0.38267 D181 2.42291 0.00000 -0.00008 -0.00010 -0.00018 2.42273 D182 -1.75028 0.00000 -0.00011 -0.00010 -0.00020 -1.75048 D183 2.44436 0.00000 -0.00010 -0.00005 -0.00015 2.44421 D184 -1.79873 0.00000 -0.00011 -0.00008 -0.00018 -1.79891 D185 0.31127 0.00000 -0.00013 -0.00007 -0.00021 0.31106 D186 -1.73296 0.00000 -0.00009 -0.00007 -0.00016 -1.73312 D187 0.30714 0.00000 -0.00009 -0.00010 -0.00019 0.30695 D188 2.41713 0.00000 -0.00012 -0.00009 -0.00021 2.41692 D189 0.82967 0.00000 0.00006 -0.00005 0.00001 0.82967 D190 2.97126 0.00000 0.00008 -0.00002 0.00006 2.97131 D191 -1.22913 0.00000 0.00008 -0.00003 0.00005 -1.22907 D192 -1.41410 0.00000 0.00000 0.00004 0.00004 -1.41406 D193 0.61671 0.00000 0.00003 0.00006 0.00009 0.61680 D194 2.72668 0.00000 0.00001 0.00006 0.00007 2.72675 D195 2.84367 0.00000 -0.00001 0.00010 0.00009 2.84376 D196 -1.40870 0.00000 0.00003 0.00011 0.00014 -1.40857 D197 0.70127 0.00000 0.00000 0.00012 0.00012 0.70139 D198 0.75641 0.00000 0.00000 0.00009 0.00009 0.75650 D199 2.78722 0.00000 0.00004 0.00010 0.00014 2.78736 D200 -1.38600 0.00000 0.00001 0.00011 0.00012 -1.38587 D201 -1.19503 0.00000 0.00015 -0.00010 0.00005 -1.19497 D202 2.91732 0.00000 0.00012 -0.00012 0.00000 2.91731 D203 0.86678 0.00000 0.00013 -0.00012 0.00001 0.86678 D204 2.50140 0.00000 0.00017 0.00007 0.00025 2.50164 D205 -1.67850 0.00000 0.00015 0.00005 0.00020 -1.67830 D206 0.43671 0.00000 0.00018 0.00007 0.00025 0.43696 D207 3.05335 0.00000 -0.00030 -0.00024 -0.00055 3.05280 D208 -0.82731 0.00000 -0.00005 0.00000 -0.00005 -0.82736 D209 -0.04763 -0.00001 -0.00024 -0.00031 -0.00056 -0.04819 D210 2.35490 0.00000 0.00001 -0.00007 -0.00006 2.35483 D211 -0.92619 0.00000 0.00047 -0.00066 -0.00019 -0.92638 D212 1.18240 0.00000 0.00050 -0.00069 -0.00019 1.18221 D213 -3.01228 0.00000 0.00046 -0.00062 -0.00016 -3.01244 D214 3.01383 0.00000 0.00043 -0.00068 -0.00025 3.01359 D215 -1.16076 0.00000 0.00046 -0.00071 -0.00025 -1.16100 D216 0.92774 0.00000 0.00043 -0.00064 -0.00022 0.92752 D217 -0.58220 0.00000 -0.00012 0.00004 -0.00008 -0.58227 D218 -0.04309 0.00000 0.00004 0.00006 0.00010 -0.04299 D219 -1.62949 0.00000 0.00021 -0.00011 0.00011 -1.62939 D220 -1.88926 0.00000 -0.00024 0.00014 -0.00010 -1.88936 D221 1.78977 0.00000 0.00002 0.00012 0.00014 1.78991 D222 2.32887 0.00000 0.00018 0.00013 0.00031 2.32919 D223 0.74247 0.00001 0.00035 -0.00003 0.00032 0.74279 D224 0.48270 0.00000 -0.00010 0.00021 0.00011 0.48282 D225 0.65887 -0.00001 -0.00032 0.00006 -0.00026 0.65861 D226 2.77234 0.00000 -0.00031 0.00004 -0.00028 2.77207 D227 -1.37019 0.00000 -0.00029 0.00001 -0.00028 -1.37047 D228 -2.48137 0.00000 0.00036 -0.00043 -0.00006 -2.48143 D229 -1.81285 0.00000 0.00044 -0.00040 0.00004 -1.81281 D230 2.86501 0.00001 0.00086 -0.00065 0.00021 2.86522 D231 -0.59890 0.00000 0.00027 -0.00026 0.00001 -0.59890 D232 -3.04857 0.00000 -0.00001 -0.00010 -0.00011 -3.04869 D233 1.13213 0.00000 -0.00001 -0.00009 -0.00010 1.13203 D234 -0.98508 0.00000 0.00000 -0.00012 -0.00012 -0.98520 D235 1.13096 0.00000 -0.00002 -0.00007 -0.00009 1.13087 D236 -0.97152 0.00000 -0.00002 -0.00006 -0.00007 -0.97160 D237 -3.08873 0.00000 -0.00001 -0.00009 -0.00010 -3.08883 D238 -1.00975 0.00000 -0.00001 -0.00008 -0.00009 -1.00985 D239 -3.11224 0.00000 -0.00001 -0.00007 -0.00007 -3.11231 D240 1.05374 0.00000 0.00000 -0.00010 -0.00010 1.05364 D241 1.03750 0.00000 -0.00003 0.00004 0.00001 1.03751 D242 -1.04790 0.00000 -0.00004 0.00006 0.00002 -1.04789 D243 -3.09451 0.00001 -0.00006 0.00008 0.00002 -3.09449 D244 2.73162 0.00000 -0.00017 0.00006 -0.00012 2.73150 D245 -0.45916 0.00000 -0.00019 0.00005 -0.00014 -0.45930 D246 -1.50131 0.00000 -0.00017 0.00008 -0.00009 -1.50140 D247 1.59109 0.00000 -0.00019 0.00008 -0.00011 1.59097 D248 0.57595 0.00000 -0.00016 0.00005 -0.00011 0.57585 D249 -2.61483 0.00000 -0.00017 0.00005 -0.00013 -2.61496 D250 2.96427 0.00000 0.00008 -0.00006 0.00002 2.96429 D251 0.90472 0.00000 0.00008 -0.00005 0.00002 0.90475 D252 -1.12245 0.00000 0.00008 -0.00006 0.00002 -1.12243 D253 0.93171 0.00000 0.00009 -0.00005 0.00004 0.93175 D254 -1.12784 0.00000 0.00009 -0.00004 0.00004 -1.12779 D255 3.12818 0.00000 0.00009 -0.00005 0.00004 3.12822 D256 -1.21742 0.00000 0.00008 -0.00009 -0.00001 -1.21743 D257 3.00622 0.00000 0.00008 -0.00009 -0.00001 3.00621 D258 0.97905 0.00000 0.00008 -0.00009 -0.00001 0.97904 D259 -1.02197 0.00000 0.00000 0.00001 0.00001 -1.02196 D260 -3.11258 0.00000 0.00002 0.00003 0.00004 -3.11254 D261 1.06102 0.00000 -0.00001 0.00005 0.00003 1.06106 D262 -2.90251 0.00000 0.00030 0.00003 0.00033 -2.90219 D263 -0.81126 0.00000 0.00029 0.00000 0.00029 -0.81096 D264 1.23153 0.00000 0.00032 0.00000 0.00031 1.23184 D265 -0.88243 0.00000 -0.00014 0.00003 -0.00011 -0.88254 D266 1.19271 0.00000 -0.00014 -0.00001 -0.00015 1.19257 D267 -3.05228 0.00000 -0.00012 -0.00001 -0.00013 -3.05240 D268 1.16804 0.00000 -0.00015 0.00003 -0.00012 1.16792 D269 -3.04001 0.00000 -0.00015 -0.00001 -0.00016 -3.04017 D270 -1.00181 0.00000 -0.00013 -0.00001 -0.00014 -1.00195 D271 -3.05577 0.00000 -0.00013 0.00003 -0.00010 -3.05588 D272 -0.98063 0.00000 -0.00013 -0.00001 -0.00014 -0.98077 D273 1.05757 0.00000 -0.00011 -0.00001 -0.00012 1.05744 D274 -0.82359 0.00000 -0.00014 -0.00004 -0.00018 -0.82377 D275 1.34282 0.00000 -0.00017 -0.00003 -0.00020 1.34262 D276 -2.86196 0.00000 -0.00014 -0.00004 -0.00018 -2.86214 D277 -1.16512 0.00000 0.00014 0.00003 0.00017 -1.16495 D278 0.90983 0.00000 0.00011 0.00002 0.00013 0.90995 D279 3.01551 0.00000 0.00010 0.00004 0.00014 3.01566 D280 3.03693 0.00000 0.00016 0.00006 0.00021 3.03715 D281 -1.17131 0.00000 0.00013 0.00004 0.00017 -1.17114 D282 0.93438 0.00000 0.00012 0.00007 0.00019 0.93456 D283 1.01742 0.00000 0.00015 0.00005 0.00020 1.01762 D284 3.09237 0.00000 0.00012 0.00003 0.00015 3.09252 D285 -1.08513 0.00000 0.00011 0.00006 0.00017 -1.08496 D286 1.00777 0.00000 -0.00053 -0.00008 -0.00061 1.00716 D287 -1.15724 0.00000 -0.00050 -0.00010 -0.00059 -1.15783 D288 3.07867 0.00000 -0.00052 -0.00008 -0.00060 3.07806 D289 3.09783 0.00000 -0.00005 0.00001 -0.00004 3.09778 D290 0.00676 0.00000 -0.00003 0.00001 -0.00002 0.00673 D291 1.07061 0.00000 0.00020 0.00011 0.00030 1.07091 D292 -3.12801 0.00000 0.00019 0.00010 0.00029 -3.12772 D293 -1.03880 0.00000 0.00020 0.00011 0.00031 -1.03849 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002999 0.001800 NO RMS Displacement 0.000566 0.001200 YES Predicted change in Energy=-1.039410D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 15:49:45 2014, MaxMem= 1048576000 cpu: 3.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -3.576810 -0.523285 1.773439 2 6 0 -4.420583 -0.908428 -0.445310 3 6 0 -5.772778 -1.191623 0.210075 4 6 0 -5.554035 -2.001725 1.489804 5 6 0 -4.461213 -1.373867 2.318276 6 1 0 -6.359646 -1.797792 -0.492300 7 1 0 -6.495475 -1.993619 2.056319 8 1 0 -4.388158 -1.622874 3.370963 9 1 0 -3.936883 -1.851721 -0.705255 10 8 0 -3.549978 -0.177136 0.456747 11 8 0 -4.640386 -0.083595 -1.540439 12 8 0 -6.430456 0.008932 0.563748 13 1 0 -6.498491 0.535979 -0.249519 14 8 0 -5.223580 -3.325152 1.060739 15 1 0 -5.094763 -3.881863 1.844694 16 6 0 -2.422365 0.106600 2.498960 17 8 0 -2.538492 0.483016 3.774782 18 8 0 -1.348057 0.259424 1.939186 19 6 0 -3.791007 0.752669 4.442101 20 1 0 -4.054708 -0.093511 5.080900 21 1 0 -3.605661 1.630092 5.063398 22 1 0 -4.592522 0.951449 3.729276 23 6 0 -2.723565 1.037564 -2.742818 24 6 0 -1.232275 -0.584568 -1.767922 25 6 0 -1.909579 -1.827588 -2.386638 26 6 0 -3.182881 -1.399947 -3.153440 27 6 0 -3.827280 -0.074293 -2.723916 28 1 0 -2.754290 1.495175 -3.737731 29 1 0 -2.183084 -2.493389 -1.555922 30 1 0 -2.823652 -1.206254 -4.176466 31 1 0 -4.556996 0.187105 -3.492328 32 1 0 -1.691851 -0.398754 -0.792343 33 8 0 -1.394857 0.560990 -2.604237 34 8 0 0.135826 -0.702316 -1.481243 35 8 0 -1.132851 -2.536316 -3.332542 36 1 0 -0.399508 -2.976302 -2.851990 37 8 0 -4.182182 -2.399223 -3.150684 38 1 0 -3.796007 -3.189880 -3.562643 39 6 0 -2.989806 2.167219 -1.738300 40 8 0 -4.136258 2.782026 -2.014463 41 8 0 -2.227126 2.493426 -0.847172 42 6 0 2.019791 0.430131 -2.480841 43 6 0 2.818638 -0.564447 -0.394211 44 6 0 3.131347 -1.747015 -1.318224 45 6 0 1.991692 -2.030274 -2.331292 46 6 0 1.091115 -0.795457 -2.556762 47 1 0 2.893716 0.234073 -3.115415 48 1 0 3.266228 -2.623545 -0.667517 49 1 0 2.485051 -2.254979 -3.286063 50 1 0 0.587502 -0.845885 -3.521071 51 1 0 1.999292 -0.832104 0.282641 52 8 0 2.435141 0.619730 -1.127007 53 8 0 3.972412 -0.257027 0.329615 54 8 0 4.299808 -1.481887 -2.077575 55 1 0 4.972380 -1.152216 -1.456024 56 8 0 1.165729 -3.119954 -1.921663 57 1 0 1.687574 -3.936809 -1.977258 58 6 0 1.387855 1.696711 -3.047632 59 8 0 1.255161 2.694123 -2.145113 60 8 0 1.084194 1.784559 -4.211835 61 6 0 0.764401 3.944144 -2.688497 62 1 0 1.377837 4.249293 -3.537632 63 1 0 -0.273147 3.829816 -3.008897 64 1 0 0.843672 4.665146 -1.875067 65 6 0 4.997464 -0.465764 2.488529 66 6 0 6.275509 1.521702 2.249733 67 6 0 5.156406 2.249415 1.481676 68 6 0 3.785839 1.649718 1.850592 69 6 0 3.815098 0.116869 1.711869 70 1 0 4.832721 -0.265619 3.558998 71 1 0 5.329145 2.087652 0.412027 72 1 0 3.558515 1.897560 2.892719 73 1 0 2.884554 -0.316498 2.095631 74 1 0 7.255888 1.816058 1.862235 75 8 0 6.226982 0.117747 2.074260 76 8 0 6.124890 1.902361 3.603502 77 1 0 6.926305 1.648944 4.089224 78 8 0 5.226731 3.640977 1.694394 79 1 0 5.332496 3.768221 2.653224 80 8 0 2.727241 2.210617 1.079036 81 1 0 2.939294 2.052340 0.138666 82 6 0 5.062338 -1.985584 2.324925 83 8 0 6.287611 -2.464466 2.536070 84 8 0 4.082095 -2.662187 2.083895 85 6 0 6.423019 -3.899245 2.456431 86 1 0 6.156153 -4.249246 1.456376 87 1 0 7.472302 -4.100942 2.667691 88 1 0 5.777352 -4.382787 3.193176 89 6 0 -4.518249 3.869106 -1.142003 90 1 0 -3.749171 4.644562 -1.144642 91 1 0 -5.452136 4.251674 -1.551074 92 1 0 -4.663709 3.495653 -0.125772 93 19 0 0.103467 1.711808 0.307736 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0768533 0.0336810 0.0324137 Leave Link 202 at Thu Oct 23 15:49:45 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9235.2035511842 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 15:49:46 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 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= 818 820 822 828 829 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 15:49:49 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 15:49:49 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_input0817-190058/Gau-87268.chk" B after Tr= -0.000099 -0.000098 0.000026 Rot= 1.000000 -0.000002 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 15:49:51 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= 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= -3496.10095111375 DIIS: error= 1.41D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10095111375 IErMin= 1 ErrMin= 1.41D-05 ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 1.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.900 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=1.39D-04 OVMax= 1.95D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.99D-06 CP: 1.00D+00 E= -3496.10095311108 Delta-E= -0.000001997329 Rises=F Damp=F DIIS: error= 2.51D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10095311108 IErMin= 2 ErrMin= 2.51D-06 ErrMax= 2.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-08 BMatP= 1.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.636D-01 0.106D+01 Coeff: -0.636D-01 0.106D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.49D-07 MaxDP=2.12D-05 DE=-2.00D-06 OVMax= 4.80D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.10D-07 CP: 1.00D+00 1.08D+00 E= -3496.10095312250 Delta-E= -0.000000011420 Rises=F Damp=F DIIS: error= 3.44D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.10095312250 IErMin= 2 ErrMin= 2.51D-06 ErrMax= 3.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-08 BMatP= 1.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.462D-01 0.599D+00 0.447D+00 Coeff: -0.462D-01 0.599D+00 0.447D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.92D-07 MaxDP=2.05D-05 DE=-1.14D-08 OVMax= 3.41D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 1.09D+00 5.18D-01 E= -3496.10095313812 Delta-E= -0.000000015627 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10095313812 IErMin= 4 ErrMin= 1.38D-06 ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-09 BMatP= 1.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-01 0.194D+00 0.277D+00 0.546D+00 Coeff: -0.168D-01 0.194D+00 0.277D+00 0.546D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.26D-08 MaxDP=8.43D-06 DE=-1.56D-08 OVMax= 1.38D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.38D-08 CP: 1.00D+00 1.10D+00 5.86D-01 6.69D-01 E= -3496.10095314019 Delta-E= -0.000000002072 Rises=F Damp=F DIIS: error= 3.68D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10095314019 IErMin= 5 ErrMin= 3.68D-07 ErrMax= 3.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-10 BMatP= 2.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.582D-02 0.616D-01 0.129D+00 0.341D+00 0.473D+00 Coeff: -0.582D-02 0.616D-01 0.129D+00 0.341D+00 0.473D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=3.13D-06 DE=-2.07D-09 OVMax= 4.01D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.44D-08 CP: 1.00D+00 1.10D+00 6.02D-01 7.25D-01 6.42D-01 E= -3496.10095314079 Delta-E= -0.000000000598 Rises=F Damp=F DIIS: error= 7.93D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10095314079 IErMin= 6 ErrMin= 7.93D-08 ErrMax= 7.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-11 BMatP= 3.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-03-0.115D-02 0.219D-01 0.884D-01 0.243D+00 0.648D+00 Coeff: -0.257D-03-0.115D-02 0.219D-01 0.884D-01 0.243D+00 0.648D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.11D-09 MaxDP=7.29D-07 DE=-5.98D-10 OVMax= 9.74D-07 SCF Done: E(RB3LYP) = -3496.10095314 A.U. after 6 cycles NFock= 6 Conv=0.71D-08 -V/T= 2.0075 KE= 3.470076287824D+03 PE=-2.664286273346D+04 EE= 1.044148194131D+04 Leave Link 502 at Thu Oct 23 15:52:40 2014, MaxMem= 1048576000 cpu: 1348.1 (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 15:52:41 2014, MaxMem= 1048576000 cpu: 5.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 15:52:41 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 15:54:10 2014, MaxMem= 1048576000 cpu: 711.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.66008427D-01 1.46113321D-02 1.72895065D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026538 0.000004556 -0.000017942 2 6 0.000008853 -0.000006236 -0.000003496 3 6 -0.000013700 -0.000001412 -0.000001346 4 6 -0.000002587 0.000010389 0.000006228 5 6 -0.000016462 -0.000005929 0.000000032 6 1 0.000001388 -0.000000365 -0.000001544 7 1 0.000000951 -0.000002353 -0.000001004 8 1 0.000000770 -0.000009822 -0.000010198 9 1 0.000001880 -0.000001387 -0.000005191 10 8 -0.000012570 -0.000001052 0.000011899 11 8 0.000003146 0.000014227 0.000007938 12 8 0.000006041 -0.000002820 -0.000004143 13 1 -0.000001695 -0.000003814 -0.000000674 14 8 0.000005715 -0.000008214 -0.000010527 15 1 -0.000003467 -0.000003571 -0.000002879 16 6 -0.000026888 -0.000002271 -0.000019110 17 8 -0.000001674 0.000002813 0.000012274 18 8 0.000009281 -0.000000350 0.000003076 19 6 0.000005907 -0.000010523 0.000000747 20 1 -0.000004939 -0.000000821 -0.000000240 21 1 -0.000000742 -0.000006531 0.000001937 22 1 -0.000001530 -0.000002244 -0.000003662 23 6 0.000041205 -0.000002411 0.000005233 24 6 0.000013862 0.000044589 0.000014115 25 6 -0.000010374 -0.000007159 -0.000000958 26 6 -0.000000146 0.000001959 -0.000003278 27 6 -0.000007835 -0.000018111 -0.000015822 28 1 -0.000002031 0.000000006 0.000000480 29 1 0.000001573 0.000003301 0.000001035 30 1 0.000002831 0.000002132 -0.000002933 31 1 0.000001852 0.000004079 -0.000001220 32 1 0.000000369 -0.000008469 0.000002418 33 8 -0.000005793 -0.000003506 -0.000009340 34 8 -0.000014015 -0.000023632 -0.000016961 35 8 0.000010344 0.000005104 -0.000001494 36 1 -0.000001243 0.000001883 -0.000003316 37 8 0.000010299 -0.000000363 0.000001912 38 1 -0.000001549 0.000006485 -0.000008348 39 6 -0.000032862 0.000020328 -0.000005654 40 8 0.000009117 -0.000006917 0.000004672 41 8 0.000016558 -0.000013335 0.000005197 42 6 0.000010065 0.000008996 0.000008420 43 6 0.000023540 -0.000021000 0.000007223 44 6 -0.000014781 0.000006269 0.000014570 45 6 -0.000012253 -0.000013887 0.000000104 46 6 0.000001740 0.000011078 -0.000003653 47 1 0.000000936 0.000001628 -0.000000132 48 1 0.000001181 0.000001134 -0.000003536 49 1 0.000003648 0.000003587 -0.000001547 50 1 0.000000092 -0.000002675 -0.000000164 51 1 -0.000000387 0.000006347 -0.000000415 52 8 -0.000020273 0.000014771 -0.000009726 53 8 -0.000001399 0.000000786 -0.000012475 54 8 0.000010945 0.000001685 -0.000010606 55 1 -0.000002287 0.000002147 0.000002953 56 8 0.000010890 0.000012538 0.000001838 57 1 -0.000002096 0.000000664 -0.000008478 58 6 0.000000262 0.000005726 0.000018912 59 8 0.000005515 0.000011083 -0.000004073 60 8 -0.000001925 0.000000748 -0.000002538 61 6 0.000007179 0.000002986 -0.000002175 62 1 -0.000000902 0.000002444 0.000002177 63 1 0.000001941 0.000007151 -0.000003210 64 1 0.000001260 0.000000752 0.000004474 65 6 0.000000701 0.000001453 -0.000003562 66 6 0.000002029 0.000006302 0.000002648 67 6 0.000000407 -0.000004220 0.000006339 68 6 -0.000005094 -0.000000346 -0.000001574 69 6 -0.000005217 0.000000696 0.000018134 70 1 -0.000001065 -0.000001141 0.000003008 71 1 -0.000001158 0.000001532 0.000002411 72 1 -0.000001343 -0.000002549 0.000004238 73 1 0.000000250 -0.000000923 -0.000000971 74 1 -0.000000843 -0.000001896 0.000003271 75 8 -0.000004132 -0.000003683 0.000004482 76 8 -0.000002464 -0.000005876 0.000003118 77 1 -0.000001112 -0.000002941 0.000004481 78 8 -0.000000559 -0.000000457 0.000003021 79 1 -0.000002430 -0.000002566 0.000004548 80 8 0.000002206 0.000000906 0.000009583 81 1 -0.000000168 -0.000000567 -0.000000452 82 6 0.000000143 -0.000000573 0.000000803 83 8 -0.000003313 0.000002340 -0.000000258 84 8 0.000000680 -0.000003772 -0.000000343 85 6 -0.000000323 -0.000005353 -0.000000179 86 1 0.000000764 -0.000000068 -0.000001426 87 1 -0.000000605 -0.000000972 -0.000000494 88 1 -0.000000806 -0.000001423 -0.000001817 89 6 -0.000002423 0.000004659 0.000007504 90 1 -0.000000231 -0.000000026 0.000001460 91 1 0.000000269 -0.000000074 0.000000764 92 1 0.000000136 -0.000000207 0.000000629 93 19 -0.000013568 -0.000011447 0.000004781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044589 RMS 0.000008306 Leave Link 716 at Thu Oct 23 15:54:10 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. Internal Forces: Max 0.000017258 RMS 0.000003516 Search for a local minimum. Step number 55 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .35164D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 DE= -1.48D-07 DEPred=-1.04D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 5.35D-03 DXMaxT set to 1.44D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 -1 1 1 1 1 1 1 0 1 1 0 -1 1 0 1 1 ITU= 1 1 1 1 1 0 0 -1 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00042 0.00123 0.00198 0.00243 0.00262 Eigenvalues --- 0.00302 0.00368 0.00454 0.00490 0.00566 Eigenvalues --- 0.00579 0.00664 0.00834 0.00914 0.01036 Eigenvalues --- 0.01115 0.01193 0.01276 0.01325 0.01375 Eigenvalues --- 0.01441 0.01468 0.01485 0.01503 0.01508 Eigenvalues --- 0.01530 0.01565 0.01625 0.01640 0.01675 Eigenvalues --- 0.01713 0.01756 0.01844 0.01924 0.02131 Eigenvalues --- 0.02161 0.02184 0.02245 0.02248 0.02329 Eigenvalues --- 0.02409 0.02461 0.02518 0.02769 0.02865 Eigenvalues --- 0.03099 0.03186 0.03293 0.03550 0.03633 Eigenvalues --- 0.03691 0.03869 0.04085 0.04179 0.04278 Eigenvalues --- 0.04342 0.04494 0.04502 0.04541 0.04625 Eigenvalues --- 0.04684 0.04790 0.04882 0.04921 0.04990 Eigenvalues --- 0.05007 0.05062 0.05214 0.05258 0.05290 Eigenvalues --- 0.05339 0.05381 0.05469 0.05548 0.05753 Eigenvalues --- 0.05891 0.05940 0.06027 0.06068 0.06242 Eigenvalues --- 0.06283 0.06346 0.06537 0.06626 0.06696 Eigenvalues --- 0.06787 0.06810 0.06919 0.07070 0.07135 Eigenvalues --- 0.07196 0.07220 0.07333 0.07397 0.07424 Eigenvalues --- 0.07848 0.07925 0.08220 0.08273 0.08334 Eigenvalues --- 0.08404 0.08529 0.08548 0.09175 0.09348 Eigenvalues --- 0.09771 0.10228 0.10304 0.10331 0.10361 Eigenvalues --- 0.10527 0.10745 0.10786 0.10809 0.10843 Eigenvalues --- 0.10958 0.11039 0.11395 0.11806 0.12067 Eigenvalues --- 0.12540 0.13050 0.13499 0.14110 0.14817 Eigenvalues --- 0.14938 0.15435 0.15835 0.15842 0.15916 Eigenvalues --- 0.15969 0.15980 0.15992 0.15999 0.16002 Eigenvalues --- 0.16004 0.16020 0.16024 0.16029 0.16048 Eigenvalues --- 0.16071 0.16110 0.16174 0.16250 0.16305 Eigenvalues --- 0.16603 0.17082 0.17247 0.17873 0.18055 Eigenvalues --- 0.18593 0.18774 0.18963 0.19256 0.19562 Eigenvalues --- 0.19927 0.19950 0.20135 0.20231 0.21003 Eigenvalues --- 0.21683 0.22015 0.23188 0.23884 0.24000 Eigenvalues --- 0.24332 0.24437 0.24648 0.24901 0.25003 Eigenvalues --- 0.25036 0.25224 0.25329 0.25392 0.25758 Eigenvalues --- 0.25911 0.26073 0.26183 0.26390 0.26638 Eigenvalues --- 0.26809 0.27007 0.27151 0.27282 0.27561 Eigenvalues --- 0.27771 0.28867 0.29002 0.29232 0.29820 Eigenvalues --- 0.30292 0.30638 0.30884 0.31004 0.31206 Eigenvalues --- 0.31305 0.31464 0.31477 0.31513 0.31586 Eigenvalues --- 0.31600 0.31639 0.31673 0.31733 0.31803 Eigenvalues --- 0.31865 0.31909 0.31941 0.32102 0.32231 Eigenvalues --- 0.32733 0.33957 0.34135 0.34227 0.34229 Eigenvalues --- 0.34238 0.34242 0.34244 0.34246 0.34380 Eigenvalues --- 0.34451 0.34457 0.34460 0.34994 0.36637 Eigenvalues --- 0.37493 0.38655 0.39154 0.39529 0.39717 Eigenvalues --- 0.40163 0.40958 0.41262 0.41973 0.42113 Eigenvalues --- 0.42777 0.43243 0.43388 0.43541 0.43575 Eigenvalues --- 0.43764 0.44080 0.44304 0.44725 0.44785 Eigenvalues --- 0.45329 0.45707 0.45997 0.46448 0.47336 Eigenvalues --- 0.48553 0.52325 0.52413 0.53138 0.54192 Eigenvalues --- 0.55445 0.56161 0.57223 0.57740 0.58039 Eigenvalues --- 0.58072 0.58132 0.58178 0.58204 0.59565 Eigenvalues --- 0.68083 0.75076 0.91041 0.96938 0.98160 Eigenvalues --- 0.98798 1.12910 2.74585 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-1.71506035D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.12D-06 SmlDif= 1.00D-05 RMS Error= 0.1375960492D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.44467 -0.22448 -0.45517 0.21433 0.02065 Iteration 1 RMS(Cart)= 0.00052682 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000008 ITry= 1 IFail=0 DXMaxC= 3.42D-03 DCOld= 1.00D+10 DXMaxT= 1.44D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53710 0.00001 0.00001 0.00001 0.00002 2.53712 R2 2.57323 -0.00001 -0.00003 -0.00001 -0.00004 2.57319 R3 2.83829 -0.00001 0.00002 -0.00002 0.00000 2.83829 R4 2.88959 0.00001 0.00003 0.00001 0.00004 2.88963 R5 2.06261 0.00000 0.00000 0.00000 0.00000 2.06261 R6 2.74267 0.00000 0.00000 -0.00002 -0.00002 2.74265 R7 2.62391 0.00000 -0.00001 0.00002 0.00001 2.62392 R8 2.89185 0.00000 0.00002 0.00000 0.00002 2.89187 R9 2.07456 0.00000 -0.00001 0.00000 -0.00001 2.07455 R10 2.67178 -0.00001 -0.00002 -0.00001 -0.00003 2.67175 R11 2.85019 -0.00001 -0.00003 0.00000 -0.00003 2.85016 R12 2.07639 0.00000 -0.00001 0.00000 -0.00001 2.07638 R13 2.70221 0.00001 0.00007 0.00000 0.00007 2.70228 R14 2.04884 -0.00001 -0.00001 0.00000 -0.00001 2.04883 R15 2.71348 0.00001 0.00001 0.00002 0.00003 2.71351 R16 1.83587 0.00000 0.00000 0.00000 -0.00001 1.83586 R17 1.83324 0.00000 0.00001 0.00000 0.00001 1.83324 R18 2.52326 0.00001 -0.00001 0.00003 0.00002 2.52328 R19 2.30735 0.00001 0.00000 0.00000 0.00000 2.30736 R20 2.72987 0.00000 -0.00006 0.00000 -0.00005 2.72981 R21 2.06458 0.00000 0.00000 0.00000 0.00000 2.06459 R22 2.06165 0.00000 0.00000 0.00000 0.00001 2.06166 R23 2.06150 0.00000 0.00001 0.00000 0.00001 2.06151 R24 2.96077 0.00001 0.00002 0.00003 0.00005 2.96081 R25 2.07027 0.00000 -0.00001 -0.00001 -0.00001 2.07025 R26 2.68034 -0.00001 -0.00002 -0.00002 -0.00004 2.68031 R27 2.90063 0.00001 0.00001 0.00001 0.00001 2.90064 R28 2.91940 0.00000 0.00006 -0.00001 0.00005 2.91945 R29 2.06793 0.00000 0.00003 -0.00001 0.00002 2.06794 R30 2.69785 0.00000 -0.00015 0.00001 -0.00014 2.69771 R31 2.65084 -0.00002 0.00005 -0.00003 0.00002 2.65086 R32 2.92277 -0.00001 0.00004 -0.00002 0.00001 2.92278 R33 2.07714 0.00000 0.00000 0.00000 0.00001 2.07714 R34 2.67270 0.00000 -0.00007 0.00002 -0.00006 2.67264 R35 2.90127 0.00000 0.00001 -0.00002 0.00000 2.90126 R36 2.08140 0.00000 0.00001 0.00000 0.00001 2.08140 R37 2.67058 -0.00001 -0.00003 0.00000 -0.00003 2.67055 R38 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R39 5.63373 -0.00001 -0.00011 -0.00030 -0.00041 5.63332 R40 2.72409 -0.00001 0.00003 -0.00001 0.00002 2.72410 R41 5.67846 0.00000 -0.00011 -0.00043 -0.00054 5.67792 R42 1.85377 0.00000 0.00000 0.00000 0.00000 1.85377 R43 1.83603 0.00000 0.00000 0.00000 0.00000 1.83603 R44 2.51313 -0.00001 -0.00002 0.00000 -0.00003 2.51310 R45 2.30066 0.00001 0.00002 0.00000 0.00001 2.30068 R46 2.73119 0.00001 0.00001 0.00001 0.00001 2.73121 R47 5.13241 -0.00001 -0.00036 -0.00018 -0.00054 5.13187 R48 2.90936 0.00001 0.00002 0.00001 0.00003 2.90939 R49 2.07429 0.00000 0.00001 0.00000 0.00001 2.07430 R50 2.69995 -0.00001 -0.00008 0.00000 -0.00007 2.69987 R51 2.88133 0.00000 0.00001 -0.00001 0.00001 2.88134 R52 2.89693 0.00000 0.00000 0.00000 0.00000 2.89693 R53 2.07104 0.00000 0.00000 0.00000 -0.00001 2.07103 R54 2.72955 0.00002 0.00005 0.00002 0.00007 2.72962 R55 2.63861 0.00000 -0.00003 0.00000 -0.00003 2.63858 R56 2.93082 0.00000 0.00000 0.00001 0.00001 2.93083 R57 2.07863 0.00000 0.00000 0.00000 0.00000 2.07863 R58 2.68062 0.00001 0.00001 0.00002 0.00002 2.68064 R59 2.91940 0.00000 0.00000 0.00000 0.00000 2.91940 R60 2.07481 0.00000 0.00000 0.00000 0.00001 2.07482 R61 2.69736 -0.00001 -0.00002 -0.00001 -0.00003 2.69732 R62 2.05803 0.00000 0.00000 0.00000 0.00000 2.05803 R63 2.72224 0.00001 0.00000 0.00003 0.00003 2.72226 R64 1.83932 0.00000 0.00000 0.00000 0.00000 1.83932 R65 1.83475 0.00000 0.00000 0.00000 0.00000 1.83475 R66 2.55426 -0.00001 -0.00004 0.00001 -0.00003 2.55423 R67 2.27968 0.00000 0.00001 0.00000 0.00001 2.27969 R68 2.73760 0.00000 0.00002 -0.00001 0.00001 2.73761 R69 5.44681 0.00001 0.00068 0.00035 0.00103 5.44784 R70 2.06184 0.00000 0.00000 0.00001 0.00001 2.06184 R71 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R72 2.05954 0.00000 0.00000 0.00000 0.00000 2.05954 R73 7.47048 0.00001 0.00094 0.00149 0.00243 7.47291 R74 2.89113 0.00000 -0.00001 0.00000 -0.00002 2.89111 R75 2.08136 0.00000 0.00000 0.00000 0.00000 2.08137 R76 2.68834 0.00000 0.00000 0.00000 0.00000 2.68835 R77 2.89124 0.00000 0.00000 0.00000 0.00000 2.89123 R78 2.91034 0.00000 0.00001 0.00000 0.00001 2.91035 R79 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 R80 2.67530 0.00000 0.00000 0.00000 0.00000 2.67530 R81 2.67266 0.00000 -0.00001 0.00000 -0.00001 2.67265 R82 2.91177 0.00000 0.00000 0.00000 0.00000 2.91177 R83 2.07022 0.00000 0.00000 0.00000 0.00000 2.07023 R84 2.66354 0.00000 0.00000 0.00000 0.00000 2.66353 R85 2.90903 0.00000 0.00000 0.00000 0.00000 2.90903 R86 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 R87 2.69280 0.00000 -0.00001 0.00000 -0.00001 2.69279 R88 2.07095 0.00000 0.00000 0.00000 -0.00001 2.07094 R89 1.83451 0.00000 0.00000 0.00000 0.00000 1.83451 R90 1.83871 0.00000 0.00000 0.00000 0.00000 1.83871 R91 1.84606 0.00000 0.00000 0.00000 0.00000 1.84605 R92 2.51781 0.00000 0.00000 0.00000 0.00000 2.51781 R93 2.29644 0.00000 0.00000 0.00000 0.00000 2.29644 R94 2.72754 0.00000 -0.00001 0.00001 -0.00001 2.72754 R95 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R96 2.05825 0.00000 0.00000 0.00000 0.00000 2.05825 R97 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R98 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R99 2.05784 0.00000 0.00000 0.00000 0.00000 2.05784 R100 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 A1 2.17297 0.00000 -0.00001 -0.00002 -0.00003 2.17294 A2 2.18461 0.00000 -0.00006 0.00003 -0.00003 2.18458 A3 1.92339 0.00000 0.00007 -0.00001 0.00005 1.92344 A4 1.91124 0.00000 -0.00004 0.00001 -0.00003 1.91121 A5 1.93626 0.00000 -0.00003 -0.00002 -0.00005 1.93621 A6 1.88397 0.00001 0.00005 0.00004 0.00009 1.88405 A7 1.89404 0.00000 0.00003 0.00001 0.00003 1.89407 A8 1.97763 0.00000 0.00004 -0.00003 0.00001 1.97764 A9 1.86068 0.00000 -0.00004 0.00000 -0.00005 1.86063 A10 1.90717 0.00000 -0.00005 0.00000 -0.00005 1.90711 A11 1.87630 0.00000 0.00000 0.00002 0.00002 1.87632 A12 1.94046 0.00000 0.00002 -0.00002 0.00001 1.94047 A13 1.89563 0.00000 -0.00001 0.00000 -0.00001 1.89562 A14 1.88264 0.00000 0.00003 -0.00002 0.00001 1.88265 A15 1.96085 0.00000 0.00000 0.00002 0.00002 1.96087 A16 1.92043 0.00000 0.00003 0.00001 0.00004 1.92047 A17 1.88051 0.00000 0.00005 -0.00001 0.00004 1.88055 A18 1.84632 0.00000 -0.00003 0.00000 -0.00004 1.84628 A19 1.91190 0.00000 0.00003 -0.00001 0.00002 1.91192 A20 1.96346 0.00000 -0.00003 -0.00001 -0.00004 1.96342 A21 1.93857 0.00000 -0.00004 0.00002 -0.00003 1.93854 A22 2.11544 0.00000 0.00003 0.00000 0.00003 2.11547 A23 2.08879 0.00000 -0.00002 0.00002 -0.00001 2.08878 A24 2.07892 0.00000 0.00000 -0.00002 -0.00002 2.07890 A25 2.05001 0.00000 -0.00007 0.00002 -0.00005 2.04995 A26 2.17033 -0.00001 0.00003 0.00000 0.00004 2.17037 A27 1.85859 0.00000 0.00003 -0.00003 0.00000 1.85859 A28 1.89581 0.00000 -0.00003 0.00000 -0.00003 1.89578 A29 2.10939 0.00001 0.00000 0.00000 0.00000 2.10939 A30 2.10286 0.00000 -0.00001 0.00002 0.00001 2.10287 A31 2.07064 -0.00001 0.00000 -0.00001 -0.00001 2.07063 A32 2.17659 0.00001 0.00002 0.00000 0.00002 2.17661 A33 1.91219 0.00001 0.00002 0.00001 0.00003 1.91222 A34 1.83993 0.00000 0.00003 0.00000 0.00003 1.83996 A35 1.94895 0.00000 0.00001 0.00000 0.00001 1.94896 A36 1.90809 0.00000 -0.00003 0.00000 -0.00003 1.90806 A37 1.92394 0.00000 -0.00001 0.00000 -0.00002 1.92392 A38 1.92879 0.00000 -0.00002 0.00000 -0.00002 1.92877 A39 1.86254 0.00000 0.00005 -0.00001 0.00005 1.86259 A40 2.00457 0.00000 -0.00004 -0.00001 -0.00004 2.00452 A41 1.97380 0.00000 -0.00002 -0.00005 -0.00007 1.97373 A42 1.82901 0.00000 0.00003 0.00000 0.00002 1.82903 A43 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3.00627 D258 0.97904 0.00000 0.00002 0.00005 0.00007 0.97911 D259 -1.02196 0.00000 0.00001 -0.00001 0.00000 -1.02196 D260 -3.11254 0.00000 0.00003 -0.00002 0.00001 -3.11253 D261 1.06106 0.00000 0.00001 -0.00003 -0.00001 1.06104 D262 -2.90219 0.00000 0.00019 -0.00006 0.00013 -2.90206 D263 -0.81096 0.00000 0.00018 -0.00004 0.00015 -0.81082 D264 1.23184 0.00000 0.00020 -0.00004 0.00016 1.23200 D265 -0.88254 0.00000 -0.00008 0.00001 -0.00008 -0.88262 D266 1.19257 0.00000 -0.00009 0.00000 -0.00009 1.19247 D267 -3.05240 0.00000 -0.00007 0.00000 -0.00007 -3.05248 D268 1.16792 0.00000 -0.00009 0.00001 -0.00007 1.16784 D269 -3.04017 0.00000 -0.00010 0.00001 -0.00009 -3.04025 D270 -1.00195 0.00000 -0.00007 0.00001 -0.00007 -1.00202 D271 -3.05588 0.00000 -0.00009 -0.00001 -0.00009 -3.05597 D272 -0.98077 0.00000 -0.00009 -0.00001 -0.00011 -0.98088 D273 1.05744 0.00000 -0.00007 -0.00001 -0.00009 1.05736 D274 -0.82377 0.00000 -0.00012 -0.00002 -0.00014 -0.82391 D275 1.34262 0.00000 -0.00013 0.00000 -0.00013 1.34249 D276 -2.86214 0.00000 -0.00012 -0.00001 -0.00013 -2.86227 D277 -1.16495 0.00000 0.00016 -0.00003 0.00013 -1.16482 D278 0.90995 0.00000 0.00011 -0.00002 0.00009 0.91004 D279 3.01566 0.00000 0.00013 -0.00002 0.00011 3.01577 D280 3.03715 0.00000 0.00017 -0.00002 0.00015 3.03729 D281 -1.17114 0.00000 0.00012 -0.00001 0.00011 -1.17103 D282 0.93456 0.00000 0.00014 -0.00001 0.00013 0.93470 D283 1.01762 0.00000 0.00015 -0.00002 0.00013 1.01775 D284 3.09252 0.00000 0.00010 -0.00001 0.00009 3.09261 D285 -1.08496 0.00000 0.00013 -0.00001 0.00011 -1.08484 D286 1.00716 0.00000 -0.00036 0.00003 -0.00032 1.00683 D287 -1.15783 0.00000 -0.00032 0.00003 -0.00029 -1.15812 D288 3.07806 0.00000 -0.00034 0.00003 -0.00031 3.07775 D289 3.09778 0.00000 -0.00003 0.00000 -0.00003 3.09775 D290 0.00673 0.00000 0.00000 0.00001 0.00002 0.00675 D291 1.07091 0.00000 0.00013 0.00008 0.00021 1.07112 D292 -3.12772 0.00000 0.00013 0.00007 0.00020 -3.12751 D293 -1.03849 0.00000 0.00014 0.00007 0.00021 -1.03829 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003423 0.001800 NO RMS Displacement 0.000527 0.001200 YES Predicted change in Energy=-5.389660D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 15:54:11 2014, MaxMem= 1048576000 cpu: 3.1 (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 -3.576844 -0.523549 1.773448 2 6 0 -4.420675 -0.908143 -0.445302 3 6 0 -5.772918 -1.191457 0.209981 4 6 0 -5.554155 -2.001848 1.489534 5 6 0 -4.461202 -1.374336 2.318067 6 1 0 -6.359778 -1.797484 -0.492517 7 1 0 -6.495541 -1.993831 2.056132 8 1 0 -4.387957 -1.623823 3.370622 9 1 0 -3.936934 -1.851413 -0.705264 10 8 0 -3.550221 -0.176884 0.456909 11 8 0 -4.640324 -0.083199 -1.540388 12 8 0 -6.430571 0.009017 0.563916 13 1 0 -6.498774 0.536160 -0.249273 14 8 0 -5.223834 -3.325232 1.060111 15 1 0 -5.095441 -3.882231 1.843935 16 6 0 -2.422306 0.106012 2.499102 17 8 0 -2.538224 0.481727 3.775162 18 8 0 -1.348069 0.259100 1.939263 19 6 0 -3.790575 0.751208 4.442796 20 1 0 -4.054332 -0.095248 5.081208 21 1 0 -3.605036 1.628280 5.064536 22 1 0 -4.592175 0.950479 3.730197 23 6 0 -2.723605 1.037655 -2.743087 24 6 0 -1.232513 -0.584373 -1.768082 25 6 0 -1.909819 -1.827509 -2.386633 26 6 0 -3.183109 -1.399868 -3.153465 27 6 0 -3.827410 -0.074145 -2.724017 28 1 0 -2.754391 1.495274 -3.737986 29 1 0 -2.183333 -2.493186 -1.555816 30 1 0 -2.823880 -1.206241 -4.176508 31 1 0 -4.557188 0.187229 -3.492380 32 1 0 -1.692196 -0.398456 -0.792562 33 8 0 -1.394954 0.560946 -2.604623 34 8 0 0.135555 -0.702267 -1.481259 35 8 0 -1.133100 -2.536302 -3.332452 36 1 0 -0.399764 -2.976270 -2.851876 37 8 0 -4.182447 -2.399085 -3.150635 38 1 0 -3.796360 -3.189756 -3.562646 39 6 0 -2.989677 2.167256 -1.738453 40 8 0 -4.135937 2.782396 -2.014601 41 8 0 -2.226995 2.493044 -0.847162 42 6 0 2.019695 0.430065 -2.480767 43 6 0 2.818427 -0.564433 -0.394058 44 6 0 3.131018 -1.747080 -1.318010 45 6 0 1.991392 -2.030323 -2.331125 46 6 0 1.090913 -0.795459 -2.556725 47 1 0 2.893663 0.233848 -3.115242 48 1 0 3.265808 -2.623589 -0.667257 49 1 0 2.484812 -2.255077 -3.285856 50 1 0 0.587351 -0.845928 -3.521057 51 1 0 1.999091 -0.831964 0.282852 52 8 0 2.434859 0.619724 -1.126926 53 8 0 3.972233 -0.256993 0.329677 54 8 0 4.299540 -1.482110 -2.077345 55 1 0 4.972107 -1.152474 -1.455772 56 8 0 1.165375 -3.119942 -1.921502 57 1 0 1.687111 -3.936857 -1.977244 58 6 0 1.388037 1.696704 -3.047745 59 8 0 1.255598 2.694264 -2.145377 60 8 0 1.084430 1.784468 -4.211974 61 6 0 0.765528 3.944463 -2.688988 62 1 0 1.379555 4.249437 -3.537763 63 1 0 -0.271867 3.830521 -3.010020 64 1 0 0.844590 4.665399 -1.875482 65 6 0 4.997450 -0.465466 2.488532 66 6 0 6.275516 1.521921 2.249222 67 6 0 5.156308 2.249508 1.481194 68 6 0 3.785785 1.649917 1.850455 69 6 0 3.815010 0.117051 1.711916 70 1 0 4.832853 -0.265108 3.558985 71 1 0 5.328872 2.087530 0.411549 72 1 0 3.558682 1.897898 2.892599 73 1 0 2.884498 -0.316274 2.095796 74 1 0 7.255843 1.816191 1.861528 75 8 0 6.226928 0.117938 2.073989 76 8 0 6.125081 1.902790 3.602946 77 1 0 6.926607 1.649561 4.088585 78 8 0 5.226702 3.641114 1.693597 79 1 0 5.332501 3.768564 2.652396 80 8 0 2.727048 2.210734 1.079038 81 1 0 2.939043 2.052585 0.138633 82 6 0 5.062296 -1.985316 2.325214 83 8 0 6.287530 -2.464177 2.536632 84 8 0 4.082069 -2.661951 2.084209 85 6 0 6.422928 -3.898972 2.457321 86 1 0 6.156401 -4.249160 1.457240 87 1 0 7.472134 -4.100656 2.668976 88 1 0 5.776996 -4.382359 3.193934 89 6 0 -4.517807 3.869317 -1.141878 90 1 0 -3.748492 4.644536 -1.144081 91 1 0 -5.451479 4.252299 -1.551053 92 1 0 -4.663626 3.495562 -0.125810 93 19 0 0.103334 1.711534 0.307679 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0768521 0.0336818 0.0324130 Leave Link 202 at Thu Oct 23 15:54:11 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 9235.1855312926 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 15:54:11 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= 818 820 822 828 829 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 15:54:14 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 15:54:14 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_input0817-190058/Gau-87268.chk" B after Tr= -0.000061 -0.000006 -0.000032 Rot= 1.000000 0.000003 -0.000001 -0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 15:54:16 2014, MaxMem= 1048576000 cpu: 18.2 (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= 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= -3496.10095190466 DIIS: error= 1.40D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10095190466 IErMin= 1 ErrMin= 1.40D-05 ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-07 BMatP= 6.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.900 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=1.25D-04 OVMax= 1.45D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.57D-06 CP: 1.00D+00 E= -3496.10095320001 Delta-E= -0.000001295355 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10095320001 IErMin= 2 ErrMin= 2.08D-06 ErrMax= 2.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 6.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.663D-01 0.107D+01 Coeff: -0.663D-01 0.107D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.60D-07 MaxDP=1.26D-05 DE=-1.30D-06 OVMax= 2.92D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.25D-07 CP: 1.00D+00 1.08D+00 E= -3496.10095321060 Delta-E= -0.000000010587 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.10095321060 IErMin= 3 ErrMin= 1.76D-06 ErrMax= 1.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-09 BMatP= 1.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.425D-01 0.549D+00 0.494D+00 Coeff: -0.425D-01 0.549D+00 0.494D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=8.88D-06 DE=-1.06D-08 OVMax= 1.63D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 8.58D-08 CP: 1.00D+00 1.09D+00 5.83D-01 E= -3496.10095321704 Delta-E= -0.000000006441 Rises=F Damp=F DIIS: error= 9.39D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10095321704 IErMin= 4 ErrMin= 9.39D-07 ErrMax= 9.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 9.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-01 0.179D+00 0.305D+00 0.531D+00 Coeff: -0.156D-01 0.179D+00 0.305D+00 0.531D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.48D-08 MaxDP=4.84D-06 DE=-6.44D-09 OVMax= 8.07D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 3.16D-08 CP: 1.00D+00 1.10D+00 6.48D-01 6.74D-01 E= -3496.10095321791 Delta-E= -0.000000000869 Rises=F Damp=F DIIS: error= 3.06D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10095321791 IErMin= 5 ErrMin= 3.06D-07 ErrMax= 3.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-10 BMatP= 1.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.531D-02 0.562D-01 0.138D+00 0.324D+00 0.487D+00 Coeff: -0.531D-02 0.562D-01 0.138D+00 0.324D+00 0.487D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=2.02D-06 DE=-8.69D-10 OVMax= 3.01D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.12D-08 CP: 1.00D+00 1.10D+00 6.64D-01 7.22D-01 6.64D-01 E= -3496.10095321838 Delta-E= -0.000000000471 Rises=F Damp=F DIIS: error= 8.24D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10095321838 IErMin= 6 ErrMin= 8.24D-08 ErrMax= 8.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-11 BMatP= 1.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-03-0.275D-02 0.215D-01 0.847D-01 0.281D+00 0.615D+00 Coeff: -0.102D-03-0.275D-02 0.215D-01 0.847D-01 0.281D+00 0.615D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.59D-09 MaxDP=6.36D-07 DE=-4.71D-10 OVMax= 8.77D-07 SCF Done: E(RB3LYP) = -3496.10095322 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0075 KE= 3.470076402113D+03 PE=-2.664282819143D+04 EE= 1.044146530481D+04 Leave Link 502 at Thu Oct 23 15:57:07 2014, MaxMem= 1048576000 cpu: 1361.6 (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 15:57:08 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 15:57:08 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 15:58:39 2014, MaxMem= 1048576000 cpu: 725.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.65911630D-01 1.46711312D-02 1.72893107D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013250 0.000000246 -0.000000665 2 6 0.000003545 -0.000006839 -0.000008372 3 6 -0.000000371 -0.000002577 -0.000000775 4 6 0.000002417 -0.000010995 -0.000008843 5 6 -0.000006952 0.000001522 -0.000000583 6 1 0.000000355 -0.000000738 -0.000002919 7 1 -0.000001363 0.000000422 -0.000002515 8 1 -0.000000169 -0.000008308 -0.000005668 9 1 0.000001156 0.000000044 -0.000004556 10 8 -0.000002888 -0.000001277 0.000001766 11 8 -0.000008442 0.000007777 0.000004279 12 8 0.000000164 0.000001925 -0.000004492 13 1 -0.000001290 -0.000000423 -0.000001213 14 8 0.000000184 0.000004011 0.000000648 15 1 -0.000001680 -0.000003173 -0.000005895 16 6 -0.000019618 -0.000008929 -0.000013773 17 8 0.000009719 0.000001780 0.000002201 18 8 0.000004442 0.000002618 0.000002138 19 6 -0.000009722 -0.000007279 0.000005100 20 1 -0.000003354 -0.000002848 -0.000001948 21 1 0.000000710 -0.000006214 -0.000000357 22 1 -0.000000208 -0.000003383 -0.000002905 23 6 0.000021569 0.000001539 0.000002847 24 6 0.000014882 -0.000012606 0.000024858 25 6 -0.000016046 0.000017685 0.000006993 26 6 0.000006211 0.000003467 -0.000001012 27 6 0.000001197 -0.000008866 -0.000005369 28 1 -0.000002277 0.000001381 -0.000001594 29 1 0.000003358 0.000001025 -0.000003935 30 1 0.000002407 0.000000771 -0.000001023 31 1 0.000000520 0.000003676 0.000000531 32 1 0.000006538 0.000003463 -0.000001050 33 8 -0.000000352 0.000018511 -0.000015429 34 8 -0.000010623 -0.000008996 -0.000019807 35 8 0.000012547 -0.000004197 -0.000013206 36 1 -0.000001407 0.000002948 -0.000000285 37 8 -0.000000224 -0.000004134 0.000000678 38 1 -0.000000606 0.000004797 -0.000007313 39 6 -0.000015385 0.000010877 0.000003633 40 8 0.000006175 -0.000003246 0.000003726 41 8 0.000004009 -0.000005646 -0.000004703 42 6 -0.000001968 0.000002818 -0.000010873 43 6 0.000006613 -0.000006369 -0.000000262 44 6 -0.000007781 0.000004138 0.000009739 45 6 -0.000000183 -0.000003743 -0.000003673 46 6 0.000000118 0.000007088 0.000007334 47 1 0.000002378 0.000003120 0.000002955 48 1 0.000000777 0.000000867 -0.000002738 49 1 0.000002814 0.000001738 0.000000451 50 1 0.000001307 0.000001184 -0.000001116 51 1 0.000000148 0.000000846 0.000000755 52 8 -0.000003331 0.000004573 0.000011231 53 8 0.000000161 -0.000001406 -0.000007817 54 8 0.000008012 0.000002212 -0.000004679 55 1 -0.000000234 0.000002514 0.000001486 56 8 0.000003388 0.000004397 0.000002831 57 1 0.000000210 0.000002070 -0.000007136 58 6 -0.000002979 -0.000002651 0.000006713 59 8 0.000003131 0.000019888 0.000005273 60 8 0.000000187 0.000002427 0.000001924 61 6 0.000007077 -0.000000486 -0.000002000 62 1 -0.000000679 0.000002858 0.000002465 63 1 0.000000786 0.000003568 -0.000000872 64 1 0.000000796 0.000001309 0.000003938 65 6 0.000001566 0.000000258 -0.000002511 66 6 -0.000003466 0.000003260 0.000000570 67 6 0.000000833 -0.000000267 0.000004334 68 6 -0.000004374 -0.000004107 -0.000002023 69 6 -0.000001429 0.000004062 0.000010592 70 1 -0.000000805 -0.000002132 0.000002066 71 1 -0.000001085 0.000000488 0.000003289 72 1 -0.000002756 -0.000003141 0.000002818 73 1 -0.000001102 -0.000001532 -0.000001015 74 1 -0.000001014 -0.000000958 0.000004509 75 8 -0.000001495 -0.000005858 0.000003703 76 8 -0.000000282 -0.000000246 0.000004810 77 1 -0.000002054 -0.000004264 0.000004043 78 8 -0.000000755 -0.000000682 0.000006505 79 1 -0.000001652 -0.000001112 0.000004190 80 8 0.000002788 0.000004461 0.000006770 81 1 0.000000170 -0.000002959 0.000001203 82 6 -0.000002768 -0.000002049 0.000004096 83 8 -0.000001780 0.000003452 -0.000000819 84 8 0.000001729 -0.000003074 -0.000001875 85 6 -0.000000077 -0.000008002 -0.000000987 86 1 0.000000432 0.000000234 -0.000001185 87 1 -0.000000581 -0.000000731 -0.000000639 88 1 -0.000000644 -0.000001142 -0.000001652 89 6 -0.000001943 0.000002058 0.000004871 90 1 -0.000000148 0.000000419 0.000001704 91 1 0.000000070 -0.000000171 0.000001191 92 1 0.000000338 0.000000119 0.000001086 93 19 -0.000010840 -0.000009152 0.000005235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024858 RMS 0.000005693 Leave Link 716 at Thu Oct 23 15:58:39 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017806 RMS 0.000002414 Search for a local minimum. Step number 56 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24138D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 DE= -7.76D-08 DEPred=-5.39D-08 R= 1.44D+00 Trust test= 1.44D+00 RLast= 4.38D-03 DXMaxT set to 1.44D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 -1 1 1 1 1 1 1 0 1 1 0 -1 1 0 1 ITU= 1 1 1 1 1 1 0 0 -1 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00042 0.00122 0.00201 0.00240 0.00256 Eigenvalues --- 0.00298 0.00341 0.00449 0.00496 0.00526 Eigenvalues --- 0.00598 0.00672 0.00829 0.00855 0.00953 Eigenvalues --- 0.01097 0.01209 0.01218 0.01325 0.01370 Eigenvalues --- 0.01444 0.01462 0.01484 0.01504 0.01508 Eigenvalues --- 0.01528 0.01566 0.01619 0.01632 0.01658 Eigenvalues --- 0.01713 0.01754 0.01838 0.01918 0.02120 Eigenvalues --- 0.02166 0.02178 0.02236 0.02246 0.02313 Eigenvalues --- 0.02409 0.02471 0.02523 0.02772 0.02862 Eigenvalues --- 0.03092 0.03182 0.03303 0.03546 0.03629 Eigenvalues --- 0.03685 0.03860 0.04075 0.04188 0.04268 Eigenvalues --- 0.04340 0.04493 0.04517 0.04542 0.04622 Eigenvalues --- 0.04686 0.04790 0.04894 0.04914 0.04996 Eigenvalues --- 0.05010 0.05084 0.05230 0.05257 0.05287 Eigenvalues --- 0.05362 0.05383 0.05486 0.05551 0.05765 Eigenvalues --- 0.05870 0.05943 0.06024 0.06078 0.06214 Eigenvalues --- 0.06286 0.06347 0.06546 0.06645 0.06718 Eigenvalues --- 0.06779 0.06811 0.06937 0.07071 0.07132 Eigenvalues --- 0.07219 0.07230 0.07355 0.07384 0.07437 Eigenvalues --- 0.07848 0.07913 0.08158 0.08225 0.08324 Eigenvalues --- 0.08369 0.08535 0.08565 0.09186 0.09322 Eigenvalues --- 0.09753 0.10222 0.10307 0.10331 0.10361 Eigenvalues --- 0.10513 0.10760 0.10786 0.10809 0.10843 Eigenvalues --- 0.10958 0.11041 0.11395 0.11811 0.12053 Eigenvalues --- 0.12593 0.13045 0.13462 0.14085 0.14784 Eigenvalues --- 0.14935 0.15367 0.15817 0.15868 0.15936 Eigenvalues --- 0.15966 0.15978 0.15993 0.16001 0.16003 Eigenvalues --- 0.16007 0.16020 0.16023 0.16030 0.16052 Eigenvalues --- 0.16093 0.16123 0.16142 0.16226 0.16285 Eigenvalues --- 0.16535 0.17084 0.17256 0.17807 0.18069 Eigenvalues --- 0.18583 0.18750 0.18928 0.19332 0.19577 Eigenvalues --- 0.19935 0.19999 0.20153 0.20334 0.21003 Eigenvalues --- 0.21719 0.22079 0.23211 0.23637 0.23989 Eigenvalues --- 0.24328 0.24453 0.24650 0.24803 0.25002 Eigenvalues --- 0.25030 0.25242 0.25311 0.25425 0.25763 Eigenvalues --- 0.25919 0.26126 0.26267 0.26450 0.26640 Eigenvalues --- 0.26768 0.27021 0.27154 0.27284 0.27564 Eigenvalues --- 0.27811 0.28606 0.29046 0.29311 0.29696 Eigenvalues --- 0.30317 0.30634 0.30930 0.31003 0.31206 Eigenvalues --- 0.31307 0.31465 0.31481 0.31519 0.31594 Eigenvalues --- 0.31610 0.31637 0.31675 0.31738 0.31805 Eigenvalues --- 0.31867 0.31908 0.31939 0.32102 0.32253 Eigenvalues --- 0.32749 0.33956 0.34138 0.34215 0.34229 Eigenvalues --- 0.34236 0.34242 0.34243 0.34247 0.34380 Eigenvalues --- 0.34449 0.34457 0.34460 0.35689 0.36673 Eigenvalues --- 0.37855 0.38843 0.39039 0.39547 0.39853 Eigenvalues --- 0.40362 0.40900 0.41321 0.41999 0.42230 Eigenvalues --- 0.42805 0.43323 0.43388 0.43467 0.43593 Eigenvalues --- 0.43971 0.44138 0.44319 0.44761 0.44979 Eigenvalues --- 0.45341 0.45713 0.46184 0.46583 0.47050 Eigenvalues --- 0.48885 0.52099 0.52412 0.53152 0.54207 Eigenvalues --- 0.55453 0.56147 0.57204 0.57739 0.58039 Eigenvalues --- 0.58072 0.58130 0.58181 0.58209 0.58672 Eigenvalues --- 0.67970 0.75787 0.91336 0.96937 0.98136 Eigenvalues --- 0.98820 1.12952 2.75103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-7.78037863D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.83D-07 SmlDif= 1.00D-05 RMS Error= 0.9359778795D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.46498 -0.32482 -0.34805 0.20493 0.00296 Iteration 1 RMS(Cart)= 0.00042333 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 3.23D-03 DCOld= 1.00D+10 DXMaxT= 1.44D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53712 0.00000 0.00002 0.00000 0.00002 2.53714 R2 2.57319 0.00000 -0.00003 0.00000 -0.00003 2.57317 R3 2.83829 -0.00001 0.00000 -0.00002 -0.00002 2.83827 R4 2.88963 0.00000 0.00002 0.00000 0.00002 2.88965 R5 2.06261 0.00000 0.00000 0.00000 0.00000 2.06261 R6 2.74265 0.00000 0.00000 -0.00001 -0.00001 2.74264 R7 2.62392 0.00000 0.00000 0.00000 0.00000 2.62393 R8 2.89187 0.00000 0.00000 0.00001 0.00001 2.89188 R9 2.07455 0.00000 0.00000 0.00000 -0.00001 2.07455 R10 2.67175 0.00000 -0.00001 0.00001 0.00000 2.67175 R11 2.85016 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Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003226 0.001800 NO RMS Displacement 0.000423 0.001200 YES Predicted change in Energy=-2.502295D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 15:58:39 2014, MaxMem= 1048576000 cpu: 3.1 (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 -3.576865 -0.523838 1.773391 2 6 0 -4.420856 -0.907979 -0.445342 3 6 0 -5.773161 -1.191139 0.209903 4 6 0 -5.554518 -2.001696 1.489380 5 6 0 -4.461331 -1.374597 2.317902 6 1 0 -6.360117 -1.797016 -0.492639 7 1 0 -6.495854 -1.993460 2.056059 8 1 0 -4.387967 -1.624433 3.370360 9 1 0 -3.937243 -1.851303 -0.705349 10 8 0 -3.550358 -0.176877 0.456942 11 8 0 -4.640334 -0.082908 -1.540367 12 8 0 -6.430624 0.009411 0.563933 13 1 0 -6.498848 0.536598 -0.249223 14 8 0 -5.224615 -3.325154 1.059826 15 1 0 -5.096584 -3.882315 1.843595 16 6 0 -2.422184 0.105388 2.499087 17 8 0 -2.537795 0.480518 3.775358 18 8 0 -1.348046 0.258708 1.939113 19 6 0 -3.789960 0.749885 4.443374 20 1 0 -4.053818 -0.096839 5.081386 21 1 0 -3.604103 1.626573 5.065559 22 1 0 -4.591638 0.949735 3.731020 23 6 0 -2.723534 1.037736 -2.743117 24 6 0 -1.232583 -0.584348 -1.768043 25 6 0 -1.909978 -1.827457 -2.386592 26 6 0 -3.183241 -1.399778 -3.153438 27 6 0 -3.827435 -0.073997 -2.724024 28 1 0 -2.754304 1.495325 -3.738029 29 1 0 -2.183511 -2.493100 -1.555759 30 1 0 -2.823997 -1.206201 -4.176484 31 1 0 -4.557195 0.187444 -3.492378 32 1 0 -1.692264 -0.398442 -0.792515 33 8 0 -1.394925 0.560972 -2.604586 34 8 0 0.135456 -0.702422 -1.481249 35 8 0 -1.133250 -2.536300 -3.332370 36 1 0 -0.399968 -2.976294 -2.851741 37 8 0 -4.182634 -2.398939 -3.150592 38 1 0 -3.796683 -3.189565 -3.562811 39 6 0 -2.989606 2.167345 -1.738477 40 8 0 -4.135778 2.782606 -2.014647 41 8 0 -2.226935 2.492988 -0.847121 42 6 0 2.019610 0.429949 -2.480718 43 6 0 2.818312 -0.564464 -0.393956 44 6 0 3.130908 -1.747125 -1.317877 45 6 0 1.991324 -2.030425 -2.331037 46 6 0 1.090831 -0.795579 -2.556700 47 1 0 2.893653 0.233662 -3.115072 48 1 0 3.265702 -2.623622 -0.667113 49 1 0 2.484814 -2.255169 -3.285734 50 1 0 0.587292 -0.846099 -3.521041 51 1 0 1.999023 -0.831992 0.283010 52 8 0 2.434594 0.619666 -1.126840 53 8 0 3.972133 -0.256930 0.329691 54 8 0 4.299460 -1.482157 -2.077197 55 1 0 4.971985 -1.152468 -1.455603 56 8 0 1.165331 -3.120057 -1.921451 57 1 0 1.687006 -3.936992 -1.977454 58 6 0 1.388098 1.696579 -3.047872 59 8 0 1.255933 2.694334 -2.145691 60 8 0 1.084393 1.784169 -4.212091 61 6 0 0.766285 3.944585 -2.689569 62 1 0 1.380618 4.249325 -3.538208 63 1 0 -0.271042 3.830870 -3.010909 64 1 0 0.845300 4.665583 -1.876114 65 6 0 4.997423 -0.465231 2.488531 66 6 0 6.275444 1.522152 2.248962 67 6 0 5.156152 2.249666 1.480988 68 6 0 3.785665 1.650058 1.850376 69 6 0 3.814931 0.117186 1.711928 70 1 0 4.832899 -0.264741 3.558972 71 1 0 5.328636 2.087643 0.411336 72 1 0 3.558627 1.898080 2.892525 73 1 0 2.884445 -0.316160 2.095843 74 1 0 7.255729 1.816402 1.861149 75 8 0 6.226858 0.118150 2.073840 76 8 0 6.125146 1.903119 3.602672 77 1 0 6.926719 1.649922 4.088250 78 8 0 5.226523 3.641286 1.693317 79 1 0 5.332343 3.768794 2.652107 80 8 0 2.726871 2.210820 1.079010 81 1 0 2.938819 2.052627 0.138599 82 6 0 5.062317 -1.985103 2.325406 83 8 0 6.287551 -2.463884 2.536997 84 8 0 4.082145 -2.661817 2.084402 85 6 0 6.423025 -3.898687 2.457874 86 1 0 6.156728 -4.248990 1.457772 87 1 0 7.472195 -4.100302 2.669772 88 1 0 5.776953 -4.382017 3.194401 89 6 0 -4.517586 3.869521 -1.141874 90 1 0 -3.748207 4.644677 -1.144030 91 1 0 -5.451217 4.252591 -1.551058 92 1 0 -4.663451 3.495725 -0.125829 93 19 0 0.103198 1.711455 0.307588 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0768517 0.0336820 0.0324123 Leave Link 202 at Thu Oct 23 15:58:39 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9235.1581608802 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 15:58:39 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 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= 818 820 822 828 829 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 15:58:42 2014, MaxMem= 1048576000 cpu: 23.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 15:58:43 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_input0817-190058/Gau-87268.chk" B after Tr= -0.000052 -0.000005 -0.000016 Rot= 1.000000 0.000002 0.000000 -0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 15:58:45 2014, MaxMem= 1048576000 cpu: 18.6 (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= 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= -3496.10095252082 DIIS: error= 1.28D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10095252082 IErMin= 1 ErrMin= 1.28D-05 ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-07 BMatP= 3.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.900 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=1.05D-04 OVMax= 1.31D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.17D-06 CP: 1.00D+00 E= -3496.10095324424 Delta-E= -0.000000723425 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10095324424 IErMin= 2 ErrMin= 2.08D-06 ErrMax= 2.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-09 BMatP= 3.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.618D-01 0.106D+01 Coeff: -0.618D-01 0.106D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.25D-07 MaxDP=1.77D-05 DE=-7.23D-07 OVMax= 2.61D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.04D-07 CP: 1.00D+00 1.08D+00 E= -3496.10095324789 Delta-E= -0.000000003643 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.10095324789 IErMin= 3 ErrMin= 1.90D-06 ErrMax= 1.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-09 BMatP= 7.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-01 0.608D+00 0.439D+00 Coeff: -0.467D-01 0.608D+00 0.439D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=1.14D-05 DE=-3.64D-09 OVMax= 1.62D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.98D-08 CP: 1.00D+00 1.10D+00 5.16D-01 E= -3496.10095325423 Delta-E= -0.000000006343 Rises=F Damp=F DIIS: error= 7.37D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10095325423 IErMin= 4 ErrMin= 7.37D-07 ErrMax= 7.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.17D-10 BMatP= 7.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-01 0.208D+00 0.257D+00 0.553D+00 Coeff: -0.179D-01 0.208D+00 0.257D+00 0.553D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.71D-08 MaxDP=5.09D-06 DE=-6.34D-09 OVMax= 7.08D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 2.82D-08 CP: 1.00D+00 1.10D+00 5.77D-01 7.09D-01 E= -3496.10095325498 Delta-E= -0.000000000751 Rises=F Damp=F DIIS: error= 2.95D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10095325498 IErMin= 5 ErrMin= 2.95D-07 ErrMax= 2.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 9.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.624D-02 0.656D-01 0.118D+00 0.365D+00 0.458D+00 Coeff: -0.624D-02 0.656D-01 0.118D+00 0.365D+00 0.458D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=1.77D-06 DE=-7.51D-10 OVMax= 3.04D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 9.15D-09 CP: 1.00D+00 1.10D+00 5.88D-01 7.79D-01 6.08D-01 E= -3496.10095325513 Delta-E= -0.000000000147 Rises=F Damp=F DIIS: error= 5.83D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.10095325513 IErMin= 6 ErrMin= 5.83D-08 ErrMax= 5.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-12 BMatP= 1.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-03-0.278D-02 0.156D-01 0.878D-01 0.225D+00 0.675D+00 Coeff: -0.141D-03-0.278D-02 0.156D-01 0.878D-01 0.225D+00 0.675D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.54D-09 MaxDP=4.44D-07 DE=-1.47D-10 OVMax= 6.95D-07 SCF Done: E(RB3LYP) = -3496.10095326 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0075 KE= 3.470076377661D+03 PE=-2.664277463906D+04 EE= 1.044143914727D+04 Leave Link 502 at Thu Oct 23 16:01:33 2014, MaxMem= 1048576000 cpu: 1340.6 (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 16:01:34 2014, MaxMem= 1048576000 cpu: 5.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 16:01:34 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 16:03:04 2014, MaxMem= 1048576000 cpu: 719.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.66059912D-01 1.45982751D-02 1.72868565D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000698 -0.000004127 0.000010435 2 6 -0.000003484 -0.000000964 -0.000005592 3 6 0.000004561 -0.000002581 -0.000002985 4 6 0.000000456 -0.000016159 -0.000012375 5 6 0.000001197 0.000003418 -0.000003904 6 1 -0.000000026 -0.000001469 -0.000004136 7 1 -0.000002257 0.000000916 -0.000004061 8 1 -0.000000752 -0.000006144 -0.000001901 9 1 0.000002283 0.000000047 -0.000004695 10 8 0.000004517 -0.000000261 -0.000002903 11 8 -0.000006291 -0.000000079 -0.000002643 12 8 -0.000000738 0.000000212 -0.000000128 13 1 0.000000845 -0.000001244 -0.000001998 14 8 -0.000000796 0.000009091 0.000002362 15 1 -0.000000834 -0.000002105 -0.000006736 16 6 -0.000005379 -0.000008495 -0.000007844 17 8 0.000006556 -0.000002429 -0.000001696 18 8 0.000000475 0.000002145 -0.000001351 19 6 -0.000011674 -0.000001575 0.000003371 20 1 -0.000001126 -0.000005985 -0.000002931 21 1 -0.000001127 -0.000004842 -0.000000592 22 1 -0.000000222 -0.000003839 -0.000000696 23 6 0.000000657 0.000002433 0.000004440 24 6 0.000002641 -0.000032248 0.000018858 25 6 -0.000010583 0.000021264 0.000009304 26 6 0.000010445 0.000004257 -0.000002466 27 6 0.000002704 0.000000344 -0.000001545 28 1 0.000001236 0.000002139 -0.000000915 29 1 0.000000658 -0.000000192 -0.000003584 30 1 0.000002020 0.000001999 -0.000001370 31 1 0.000000690 0.000001757 -0.000001284 32 1 0.000009451 0.000009260 -0.000003658 33 8 0.000002663 0.000019261 -0.000014969 34 8 -0.000002530 -0.000002845 -0.000013361 35 8 0.000008939 -0.000005157 -0.000012143 36 1 0.000001613 0.000003385 -0.000001903 37 8 -0.000004444 -0.000002378 0.000000048 38 1 0.000001288 0.000003239 -0.000005445 39 6 -0.000000097 0.000003378 0.000004847 40 8 0.000001104 0.000000413 0.000001801 41 8 -0.000001713 0.000000242 -0.000004478 42 6 -0.000004758 0.000001536 -0.000014580 43 6 -0.000004783 0.000002987 -0.000005478 44 6 -0.000001050 0.000001491 0.000001464 45 6 0.000004570 0.000005070 -0.000005087 46 6 0.000000148 0.000003427 0.000007327 47 1 0.000003002 0.000003924 0.000003398 48 1 0.000000266 0.000000567 -0.000001730 49 1 0.000001270 0.000002008 0.000000294 50 1 0.000001671 0.000003557 -0.000001164 51 1 0.000000102 -0.000000764 -0.000000051 52 8 0.000005178 -0.000001123 0.000016462 53 8 0.000001627 -0.000000913 0.000001964 54 8 0.000002581 0.000001449 -0.000000001 55 1 0.000000894 0.000002000 0.000000796 56 8 -0.000002920 -0.000001338 0.000002387 57 1 0.000000822 0.000001948 -0.000004954 58 6 -0.000008412 -0.000009375 0.000002450 59 8 0.000003170 0.000022220 0.000007715 60 8 0.000004029 0.000004251 0.000003556 61 6 0.000004628 0.000000003 -0.000001552 62 1 0.000000113 0.000002856 0.000003353 63 1 0.000001380 0.000001588 0.000002138 64 1 -0.000000043 0.000001960 0.000003599 65 6 -0.000000063 -0.000001007 0.000001260 66 6 -0.000001697 0.000001600 0.000001512 67 6 -0.000001042 0.000000716 0.000005296 68 6 -0.000001249 -0.000004116 0.000002656 69 6 0.000002021 0.000002112 0.000002926 70 1 -0.000001347 -0.000003010 0.000001817 71 1 -0.000000886 0.000000786 0.000003948 72 1 -0.000002125 -0.000002588 0.000002783 73 1 -0.000001176 -0.000000914 0.000000711 74 1 -0.000000825 -0.000000791 0.000004204 75 8 0.000000592 -0.000002606 0.000002819 76 8 -0.000001368 -0.000001158 0.000004769 77 1 -0.000002550 -0.000004097 0.000003575 78 8 -0.000001388 -0.000001162 0.000005246 79 1 -0.000000782 -0.000001835 0.000004025 80 8 0.000002097 0.000003070 0.000001093 81 1 -0.000000905 -0.000001884 0.000002375 82 6 -0.000003320 -0.000002726 0.000002353 83 8 0.000000973 0.000001206 -0.000000312 84 8 0.000000318 0.000000392 -0.000002304 85 6 -0.000000604 -0.000005201 -0.000000892 86 1 0.000000051 0.000000025 -0.000001194 87 1 -0.000000454 -0.000000766 -0.000000632 88 1 -0.000000570 -0.000001512 -0.000001620 89 6 -0.000001086 -0.000000464 0.000002378 90 1 -0.000000118 0.000000665 0.000001913 91 1 -0.000000105 0.000000023 0.000001629 92 1 0.000000045 0.000000036 0.000001320 93 19 -0.000008153 -0.000008208 0.000004864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032248 RMS 0.000005131 Leave Link 716 at Thu Oct 23 16:03:04 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020124 RMS 0.000002283 Search for a local minimum. Step number 57 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .22827D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 DE= -3.68D-08 DEPred=-2.50D-08 R= 1.47D+00 Trust test= 1.47D+00 RLast= 2.94D-03 DXMaxT set to 1.44D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 -1 1 1 1 1 1 1 0 1 1 0 -1 1 0 ITU= 1 1 1 1 1 1 1 0 0 -1 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00042 0.00125 0.00201 0.00230 0.00259 Eigenvalues --- 0.00300 0.00330 0.00418 0.00495 0.00511 Eigenvalues --- 0.00591 0.00643 0.00760 0.00840 0.00954 Eigenvalues --- 0.01091 0.01183 0.01212 0.01325 0.01363 Eigenvalues --- 0.01446 0.01457 0.01484 0.01505 0.01507 Eigenvalues --- 0.01516 0.01564 0.01567 0.01631 0.01650 Eigenvalues --- 0.01713 0.01760 0.01843 0.01919 0.02120 Eigenvalues --- 0.02168 0.02186 0.02223 0.02246 0.02293 Eigenvalues --- 0.02419 0.02478 0.02522 0.02777 0.02857 Eigenvalues --- 0.03111 0.03187 0.03317 0.03580 0.03628 Eigenvalues --- 0.03675 0.03852 0.04070 0.04193 0.04279 Eigenvalues --- 0.04340 0.04495 0.04520 0.04547 0.04627 Eigenvalues --- 0.04692 0.04793 0.04887 0.04919 0.04996 Eigenvalues --- 0.05019 0.05062 0.05219 0.05257 0.05289 Eigenvalues --- 0.05341 0.05388 0.05480 0.05551 0.05760 Eigenvalues --- 0.05828 0.05942 0.06012 0.06078 0.06208 Eigenvalues --- 0.06283 0.06350 0.06548 0.06654 0.06730 Eigenvalues --- 0.06783 0.06831 0.06930 0.07074 0.07134 Eigenvalues --- 0.07219 0.07231 0.07309 0.07395 0.07463 Eigenvalues --- 0.07861 0.07914 0.07997 0.08234 0.08328 Eigenvalues --- 0.08393 0.08531 0.08550 0.09185 0.09345 Eigenvalues --- 0.09756 0.10252 0.10320 0.10337 0.10363 Eigenvalues --- 0.10519 0.10749 0.10786 0.10808 0.10834 Eigenvalues --- 0.10961 0.11036 0.11406 0.11782 0.12033 Eigenvalues --- 0.12648 0.13053 0.13480 0.14143 0.14869 Eigenvalues --- 0.14961 0.15415 0.15817 0.15888 0.15914 Eigenvalues --- 0.15956 0.15979 0.15992 0.16002 0.16003 Eigenvalues --- 0.16004 0.16020 0.16024 0.16030 0.16061 Eigenvalues --- 0.16088 0.16118 0.16169 0.16292 0.16293 Eigenvalues --- 0.16540 0.17087 0.17232 0.17814 0.18093 Eigenvalues --- 0.18591 0.18761 0.18866 0.19317 0.19583 Eigenvalues --- 0.19948 0.20065 0.20211 0.20374 0.21050 Eigenvalues --- 0.21750 0.22073 0.23245 0.23749 0.23999 Eigenvalues --- 0.24317 0.24546 0.24644 0.24745 0.25002 Eigenvalues --- 0.25028 0.25248 0.25346 0.25423 0.25765 Eigenvalues --- 0.25913 0.26148 0.26259 0.26530 0.26630 Eigenvalues --- 0.26878 0.27043 0.27166 0.27280 0.27571 Eigenvalues --- 0.27830 0.28450 0.29060 0.29291 0.29743 Eigenvalues --- 0.30336 0.30648 0.30962 0.31028 0.31207 Eigenvalues --- 0.31314 0.31465 0.31484 0.31540 0.31600 Eigenvalues --- 0.31610 0.31638 0.31678 0.31749 0.31806 Eigenvalues --- 0.31868 0.31908 0.31940 0.32102 0.32272 Eigenvalues --- 0.32668 0.33952 0.34139 0.34222 0.34230 Eigenvalues --- 0.34237 0.34242 0.34245 0.34256 0.34380 Eigenvalues --- 0.34449 0.34457 0.34460 0.35543 0.36678 Eigenvalues --- 0.38004 0.38259 0.39004 0.39586 0.39827 Eigenvalues --- 0.40307 0.40815 0.41043 0.42003 0.42168 Eigenvalues --- 0.42831 0.43251 0.43389 0.43543 0.43703 Eigenvalues --- 0.44052 0.44230 0.44518 0.44715 0.45061 Eigenvalues --- 0.45408 0.45758 0.46071 0.46524 0.47225 Eigenvalues --- 0.49401 0.51942 0.52553 0.53091 0.54339 Eigenvalues --- 0.55447 0.56129 0.57190 0.57736 0.58040 Eigenvalues --- 0.58074 0.58119 0.58175 0.58208 0.58595 Eigenvalues --- 0.68007 0.76197 0.91198 0.96939 0.98163 Eigenvalues --- 0.98871 1.13318 2.75898 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-5.29936599D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.84D-07 SmlDif= 1.00D-05 RMS Error= 0.6469020375D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.56497 -0.50113 -0.25684 0.21104 -0.01804 Iteration 1 RMS(Cart)= 0.00029562 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 2.20D-03 DCOld= 1.00D+10 DXMaxT= 1.44D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53714 0.00000 0.00001 0.00000 0.00001 2.53714 R2 2.57317 0.00000 -0.00001 0.00001 0.00000 2.57317 R3 2.83827 -0.00001 -0.00002 0.00000 -0.00002 2.83825 R4 2.88965 0.00000 0.00001 -0.00001 0.00000 2.88964 R5 2.06261 0.00000 0.00000 0.00000 0.00000 2.06261 R6 2.74264 0.00000 -0.00001 0.00001 0.00000 2.74264 R7 2.62393 0.00000 0.00000 0.00000 0.00001 2.62393 R8 2.89188 0.00000 0.00001 -0.00001 -0.00001 2.89187 R9 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 R10 2.67175 0.00000 0.00000 0.00000 0.00000 2.67175 R11 2.85014 0.00000 0.00000 0.00001 0.00000 2.85015 R12 2.07638 0.00000 0.00000 0.00000 0.00000 2.07639 R13 2.70230 -0.00001 0.00000 -0.00002 -0.00002 2.70228 R14 2.04882 0.00000 -0.00001 0.00000 0.00000 2.04882 R15 2.71354 0.00000 0.00001 0.00000 0.00002 2.71355 R16 1.83586 0.00000 0.00000 0.00000 0.00000 1.83586 R17 1.83324 0.00000 0.00000 0.00000 0.00000 1.83324 R18 2.52330 0.00000 0.00002 0.00000 0.00002 2.52332 R19 2.30736 0.00000 0.00000 0.00000 0.00000 2.30737 R20 2.72980 0.00001 0.00000 0.00001 0.00001 2.72981 R21 2.06458 0.00000 0.00000 0.00000 0.00000 2.06458 R22 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R23 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R24 2.96085 0.00000 0.00003 -0.00001 0.00002 2.96088 R25 2.07025 0.00000 0.00000 0.00000 0.00000 2.07025 R26 2.68028 0.00000 -0.00002 0.00001 -0.00001 2.68027 R27 2.90066 0.00000 0.00001 0.00000 0.00001 2.90067 R28 2.91948 -0.00001 0.00001 -0.00002 -0.00001 2.91947 R29 2.06795 0.00000 0.00000 -0.00001 -0.00001 2.06795 R30 2.69769 0.00002 0.00002 0.00002 0.00004 2.69774 R31 2.65082 -0.00001 -0.00004 0.00000 -0.00004 2.65079 R32 2.92276 0.00000 -0.00002 0.00000 -0.00002 2.92274 R33 2.07714 0.00000 0.00000 0.00000 0.00000 2.07714 R34 2.67265 0.00001 0.00002 0.00001 0.00003 2.67268 R35 2.90125 0.00000 -0.00001 0.00000 -0.00001 2.90124 R36 2.08140 0.00000 0.00000 0.00000 0.00000 2.08140 R37 2.67055 0.00001 0.00000 0.00001 0.00002 2.67056 R38 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R39 5.63303 -0.00001 -0.00010 -0.00016 -0.00026 5.63276 R40 2.72410 -0.00001 -0.00001 -0.00001 -0.00002 2.72408 R41 5.67792 0.00000 0.00012 -0.00005 0.00007 5.67799 R42 1.85376 0.00000 0.00000 0.00000 0.00000 1.85376 R43 1.83602 0.00000 0.00000 0.00000 0.00000 1.83602 R44 2.51307 0.00000 -0.00001 0.00000 -0.00001 2.51306 R45 2.30068 0.00000 0.00000 0.00000 0.00000 2.30068 R46 2.73122 0.00000 0.00001 0.00000 0.00001 2.73123 R47 5.13146 0.00000 -0.00019 -0.00004 -0.00023 5.13122 R48 2.90939 0.00000 0.00001 -0.00001 0.00000 2.90939 R49 2.07430 0.00000 0.00000 0.00000 0.00000 2.07430 R50 2.69986 0.00001 0.00000 0.00001 0.00002 2.69987 R51 2.88134 0.00000 -0.00001 0.00000 -0.00001 2.88133 R52 2.89692 0.00000 -0.00001 0.00001 0.00000 2.89692 R53 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 R54 2.72967 0.00000 0.00002 -0.00001 0.00001 2.72968 R55 2.63855 0.00001 0.00000 0.00001 0.00000 2.63855 R56 2.93084 0.00000 0.00001 0.00000 0.00001 2.93085 R57 2.07862 0.00000 0.00000 0.00000 0.00000 2.07862 R58 2.68067 0.00000 0.00002 0.00000 0.00002 2.68069 R59 2.91940 0.00000 0.00000 0.00000 0.00000 2.91940 R60 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 R61 2.69730 0.00001 -0.00001 0.00001 0.00000 2.69730 R62 2.05803 0.00000 0.00000 0.00000 0.00000 2.05803 R63 2.72229 0.00000 0.00002 0.00000 0.00002 2.72231 R64 1.83932 0.00000 0.00000 0.00000 0.00000 1.83932 R65 1.83475 0.00000 0.00000 0.00000 0.00000 1.83475 R66 2.55422 0.00001 0.00000 0.00001 0.00001 2.55422 R67 2.27970 0.00000 0.00000 0.00000 0.00000 2.27970 R68 2.73762 0.00000 0.00000 0.00000 0.00000 2.73761 R69 5.44865 0.00000 0.00039 0.00020 0.00059 5.44924 R70 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 R71 2.06338 0.00000 0.00000 0.00000 0.00000 2.06339 R72 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R73 7.47443 0.00000 0.00058 0.00027 0.00085 7.47528 R74 2.89110 0.00000 -0.00001 0.00000 0.00000 2.89110 R75 2.08137 0.00000 0.00000 0.00000 0.00000 2.08137 R76 2.68834 0.00000 0.00000 0.00000 0.00000 2.68834 R77 2.89124 0.00000 0.00000 0.00000 0.00000 2.89124 R78 2.91035 0.00000 0.00000 0.00000 0.00000 2.91034 R79 2.06831 0.00000 0.00000 0.00000 0.00000 2.06831 R80 2.67531 0.00000 0.00001 0.00000 0.00001 2.67532 R81 2.67265 0.00000 0.00000 0.00000 0.00000 2.67265 R82 2.91178 0.00000 0.00001 0.00000 0.00000 2.91178 R83 2.07023 0.00000 0.00000 0.00000 0.00000 2.07023 R84 2.66354 0.00000 0.00000 0.00000 0.00000 2.66354 R85 2.90902 0.00000 0.00000 0.00000 0.00000 2.90902 R86 2.06935 0.00000 0.00000 0.00000 0.00000 2.06935 R87 2.69278 0.00000 -0.00001 0.00001 0.00000 2.69278 R88 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R89 1.83451 0.00000 0.00000 0.00000 0.00000 1.83451 R90 1.83871 0.00000 0.00000 0.00000 0.00000 1.83871 R91 1.84606 0.00000 0.00000 0.00000 0.00000 1.84606 R92 2.51781 0.00000 0.00000 0.00000 0.00000 2.51781 R93 2.29643 0.00000 0.00000 0.00000 0.00000 2.29643 R94 2.72754 0.00000 0.00001 0.00000 0.00001 2.72755 R95 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R96 2.05825 0.00000 0.00000 0.00000 0.00000 2.05825 R97 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R98 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R99 2.05784 0.00000 0.00000 0.00000 0.00000 2.05784 R100 2.06435 0.00000 0.00000 0.00000 0.00000 2.06434 A1 2.17291 0.00000 -0.00002 -0.00001 -0.00002 2.17289 A2 2.18459 0.00001 0.00002 0.00001 0.00003 2.18462 A3 1.92347 -0.00001 0.00000 -0.00001 -0.00001 1.92346 A4 1.91121 0.00000 0.00001 0.00000 0.00001 1.91122 A5 1.93618 0.00000 -0.00001 0.00000 -0.00002 1.93617 A6 1.88407 0.00000 0.00001 0.00000 0.00001 1.88408 A7 1.89410 0.00000 0.00001 0.00000 0.00001 1.89411 A8 1.97765 0.00000 0.00000 0.00000 -0.00001 1.97764 A9 1.86059 0.00000 -0.00002 0.00001 -0.00001 1.86059 A10 1.90710 0.00000 0.00000 0.00000 0.00000 1.90710 A11 1.87634 0.00000 0.00001 0.00000 0.00001 1.87635 A12 1.94047 0.00000 -0.00001 0.00000 -0.00001 1.94045 A13 1.89560 0.00000 -0.00001 0.00000 -0.00001 1.89559 A14 1.88267 0.00000 0.00001 -0.00002 -0.00001 1.88266 A15 1.96087 0.00000 0.00000 0.00001 0.00001 1.96089 A16 1.92050 0.00000 0.00002 0.00000 0.00001 1.92051 A17 1.88055 0.00000 -0.00001 -0.00002 -0.00002 1.88053 A18 1.84628 0.00000 0.00001 0.00001 0.00001 1.84630 A19 1.91190 0.00000 -0.00002 0.00000 -0.00002 1.91189 A20 1.96341 0.00000 0.00000 -0.00001 -0.00001 1.96340 A21 1.93853 0.00000 0.00000 0.00002 0.00002 1.93855 A22 2.11550 0.00000 0.00001 0.00000 0.00001 2.11552 A23 2.08879 0.00000 0.00001 0.00000 0.00001 2.08880 A24 2.07887 0.00000 -0.00002 -0.00001 -0.00003 2.07884 A25 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 A26 2.17035 -0.00002 -0.00002 0.00000 -0.00002 2.17033 A27 1.85861 0.00000 0.00001 -0.00001 -0.00001 1.85860 A28 1.89578 0.00000 0.00001 0.00000 0.00001 1.89579 A29 2.10942 0.00000 0.00001 0.00000 0.00002 2.10943 A30 2.10288 0.00000 0.00001 0.00000 0.00001 2.10289 A31 2.07059 0.00000 -0.00003 0.00000 -0.00003 2.07056 A32 2.17663 0.00000 0.00000 0.00001 0.00001 2.17663 A33 1.91228 0.00000 0.00003 -0.00001 0.00002 1.91230 A34 1.83994 0.00000 -0.00002 0.00000 -0.00002 1.83992 A35 1.94894 0.00000 -0.00002 0.00000 -0.00001 1.94893 A36 1.90804 0.00000 -0.00001 0.00001 0.00000 1.90804 A37 1.92392 0.00000 0.00000 0.00000 0.00000 1.92392 A38 1.92877 0.00000 0.00001 0.00000 0.00000 1.92878 A39 1.86257 0.00000 -0.00003 0.00001 -0.00002 1.86255 A40 2.00455 0.00000 0.00001 0.00000 0.00002 2.00456 A41 1.97367 0.00000 -0.00002 0.00000 -0.00003 1.97365 A42 1.82907 0.00000 0.00002 -0.00001 0.00001 1.82908 A43 1.85682 0.00000 0.00001 0.00001 0.00001 1.85683 A44 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-0.00001 0.48299 D225 0.65843 0.00000 -0.00002 -0.00010 -0.00012 0.65832 D226 2.77186 0.00000 -0.00002 -0.00010 -0.00012 2.77174 D227 -1.37070 0.00000 -0.00003 -0.00010 -0.00013 -1.37083 D228 -2.48160 0.00000 0.00000 0.00007 0.00007 -2.48153 D229 -1.81292 0.00000 -0.00001 0.00008 0.00007 -1.81285 D230 2.86521 0.00000 -0.00005 0.00009 0.00004 2.86525 D231 -0.59897 0.00000 0.00000 0.00008 0.00008 -0.59888 D232 -3.04890 0.00000 -0.00004 0.00005 0.00001 -3.04888 D233 1.13188 0.00000 -0.00003 0.00003 0.00001 1.13189 D234 -0.98540 0.00000 -0.00004 0.00004 0.00000 -0.98540 D235 1.13068 0.00000 -0.00003 0.00004 0.00001 1.13070 D236 -0.97172 0.00000 -0.00002 0.00002 0.00000 -0.97172 D237 -3.08901 0.00000 -0.00003 0.00004 0.00000 -3.08900 D238 -1.01002 0.00000 -0.00003 0.00005 0.00001 -1.01001 D239 -3.11243 0.00000 -0.00002 0.00003 0.00001 -3.11242 D240 1.05347 0.00000 -0.00003 0.00004 0.00001 1.05348 D241 1.03757 0.00000 0.00002 -0.00001 0.00001 1.03758 D242 -1.04781 0.00000 0.00002 -0.00002 0.00001 -1.04780 D243 -3.09439 0.00000 0.00003 -0.00002 0.00001 -3.09438 D244 2.73192 0.00000 0.00012 0.00000 0.00012 2.73204 D245 -0.45893 0.00000 0.00012 0.00000 0.00012 -0.45882 D246 -1.50095 0.00000 0.00012 0.00000 0.00012 -1.50083 D247 1.59137 0.00000 0.00012 0.00000 0.00012 1.59149 D248 0.57627 0.00000 0.00012 0.00000 0.00011 0.57639 D249 -2.61459 0.00000 0.00011 0.00000 0.00011 -2.61447 D250 2.96428 0.00000 -0.00002 0.00002 -0.00001 2.96427 D251 0.90473 0.00000 -0.00002 0.00002 -0.00001 0.90472 D252 -1.12243 0.00000 -0.00002 0.00002 0.00000 -1.12243 D253 0.93175 0.00000 -0.00002 0.00002 -0.00001 0.93174 D254 -1.12780 0.00000 -0.00002 0.00002 -0.00001 -1.12781 D255 3.12823 0.00000 -0.00002 0.00002 0.00000 3.12823 D256 -1.21741 0.00000 -0.00002 0.00002 0.00000 -1.21740 D257 3.00623 0.00000 -0.00002 0.00002 0.00001 3.00623 D258 0.97907 0.00000 -0.00001 0.00002 0.00001 0.97908 D259 -1.02194 0.00000 0.00001 -0.00001 -0.00001 -1.02195 D260 -3.11252 0.00000 0.00000 -0.00002 -0.00001 -3.11253 D261 1.06107 0.00000 0.00000 -0.00002 -0.00001 1.06105 D262 -2.90207 0.00000 -0.00006 -0.00003 -0.00009 -2.90216 D263 -0.81083 0.00000 -0.00005 -0.00003 -0.00007 -0.81090 D264 1.23199 0.00000 -0.00005 -0.00003 -0.00008 1.23190 D265 -0.88260 0.00000 0.00002 0.00000 0.00002 -0.88257 D266 1.19247 0.00000 0.00002 -0.00001 0.00001 1.19248 D267 -3.05248 0.00000 0.00002 -0.00001 0.00000 -3.05247 D268 1.16786 0.00000 0.00003 0.00000 0.00003 1.16789 D269 -3.04025 0.00000 0.00002 -0.00001 0.00002 -3.04023 D270 -1.00202 0.00000 0.00002 -0.00001 0.00001 -1.00201 D271 -3.05596 0.00000 0.00002 0.00000 0.00002 -3.05594 D272 -0.98088 0.00000 0.00001 -0.00001 0.00000 -0.98088 D273 1.05735 0.00000 0.00001 -0.00001 0.00000 1.05735 D274 -0.82396 0.00000 -0.00001 0.00002 0.00001 -0.82396 D275 1.34244 0.00000 0.00000 0.00002 0.00002 1.34246 D276 -2.86232 0.00000 -0.00001 0.00001 0.00001 -2.86232 D277 -1.16478 0.00000 0.00000 -0.00003 -0.00003 -1.16481 D278 0.91006 0.00000 0.00000 -0.00002 -0.00003 0.91004 D279 3.01582 0.00000 0.00001 -0.00003 -0.00002 3.01580 D280 3.03734 0.00000 0.00000 -0.00002 -0.00002 3.03732 D281 -1.17100 0.00000 -0.00001 -0.00001 -0.00002 -1.17102 D282 0.93475 0.00000 0.00001 -0.00002 -0.00001 0.93474 D283 1.01780 0.00000 0.00000 -0.00002 -0.00002 1.01777 D284 3.09264 0.00000 -0.00001 -0.00001 -0.00002 3.09262 D285 -1.08479 0.00000 0.00001 -0.00002 -0.00001 -1.08480 D286 1.00684 0.00000 0.00008 0.00005 0.00013 1.00697 D287 -1.15813 0.00000 0.00008 0.00003 0.00011 -1.15801 D288 3.07775 0.00000 0.00008 0.00004 0.00012 3.07788 D289 3.09776 0.00000 0.00001 0.00000 0.00001 3.09777 D290 0.00676 0.00000 0.00001 0.00000 0.00001 0.00677 D291 1.07125 0.00000 0.00003 0.00004 0.00007 1.07131 D292 -3.12740 0.00000 0.00003 0.00003 0.00006 -3.12733 D293 -1.03816 0.00000 0.00003 0.00004 0.00007 -1.03810 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002198 0.001800 NO RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-1.186562D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 16:03:05 2014, MaxMem= 1048576000 cpu: 3.1 (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 -3.576728 -0.524036 1.773390 2 6 0 -4.420867 -0.907917 -0.445329 3 6 0 -5.773163 -1.191046 0.209945 4 6 0 -5.554527 -2.001717 1.489345 5 6 0 -4.461207 -1.374820 2.317848 6 1 0 -6.360196 -1.796828 -0.492615 7 1 0 -6.495827 -1.993371 2.056087 8 1 0 -4.387731 -1.624894 3.370240 9 1 0 -3.937304 -1.851243 -0.705417 10 8 0 -3.550322 -0.176907 0.456984 11 8 0 -4.640325 -0.082758 -1.540295 12 8 0 -6.430514 0.009524 0.564116 13 1 0 -6.498748 0.536777 -0.248996 14 8 0 -5.224823 -3.325181 1.059695 15 1 0 -5.096973 -3.882450 1.843416 16 6 0 -2.421974 0.105071 2.499053 17 8 0 -2.537365 0.479839 3.775460 18 8 0 -1.347941 0.258632 1.938940 19 6 0 -3.789415 0.749006 4.443783 20 1 0 -4.053258 -0.097963 5.081475 21 1 0 -3.603383 1.625410 5.066314 22 1 0 -4.591176 0.949231 3.731628 23 6 0 -2.723541 1.037802 -2.743155 24 6 0 -1.232620 -0.584303 -1.768063 25 6 0 -1.910090 -1.827383 -2.386571 26 6 0 -3.183349 -1.399710 -3.153403 27 6 0 -3.827485 -0.073904 -2.724003 28 1 0 -2.754338 1.495351 -3.738086 29 1 0 -2.183609 -2.493011 -1.555722 30 1 0 -2.824125 -1.206178 -4.176463 31 1 0 -4.557271 0.187553 -3.492328 32 1 0 -1.692252 -0.398343 -0.792528 33 8 0 -1.394941 0.561026 -2.604640 34 8 0 0.135404 -0.702470 -1.481332 35 8 0 -1.133369 -2.536261 -3.332353 36 1 0 -0.400089 -2.976246 -2.851713 37 8 0 -4.182776 -2.398848 -3.150501 38 1 0 -3.796935 -3.189428 -3.562906 39 6 0 -2.989597 2.167440 -1.738535 40 8 0 -4.135759 2.782719 -2.014679 41 8 0 -2.226911 2.493045 -0.847179 42 6 0 2.019570 0.429904 -2.480754 43 6 0 2.818189 -0.564454 -0.393930 44 6 0 3.130796 -1.747147 -1.317807 45 6 0 1.991265 -2.030469 -2.331028 46 6 0 1.090791 -0.795622 -2.556760 47 1 0 2.893682 0.233580 -3.115002 48 1 0 3.265538 -2.623631 -0.667020 49 1 0 2.484811 -2.255239 -3.285689 50 1 0 0.587280 -0.846163 -3.521113 51 1 0 1.998910 -0.831967 0.283051 52 8 0 2.434428 0.619657 -1.126833 53 8 0 3.972009 -0.256862 0.329697 54 8 0 4.299408 -1.482235 -2.077074 55 1 0 4.971896 -1.152528 -1.455449 56 8 0 1.165244 -3.120088 -1.921461 57 1 0 1.686852 -3.937053 -1.977630 58 6 0 1.388157 1.696526 -3.048028 59 8 0 1.256240 2.694462 -2.146006 60 8 0 1.084395 1.783984 -4.212243 61 6 0 0.766849 3.944712 -2.690113 62 1 0 1.381301 4.249215 -3.538754 63 1 0 -0.270468 3.831132 -3.011540 64 1 0 0.845920 4.665822 -1.876765 65 6 0 4.997256 -0.465071 2.488574 66 6 0 6.275340 1.522262 2.248954 67 6 0 5.156091 2.249777 1.480923 68 6 0 3.785571 1.650221 1.850281 69 6 0 3.814797 0.117342 1.711919 70 1 0 4.832716 -0.264525 3.559004 71 1 0 5.328598 2.087716 0.411281 72 1 0 3.558501 1.898294 2.892412 73 1 0 2.884288 -0.315953 2.095835 74 1 0 7.255647 1.816465 1.861161 75 8 0 6.226718 0.118251 2.073883 76 8 0 6.125009 1.903267 3.602650 77 1 0 6.926533 1.649992 4.088270 78 8 0 5.226495 3.641402 1.693202 79 1 0 5.332299 3.768940 2.651989 80 8 0 2.726828 2.210991 1.078853 81 1 0 2.938739 2.052658 0.138455 82 6 0 5.062119 -1.984954 2.325527 83 8 0 6.287313 -2.463754 2.537313 84 8 0 4.081965 -2.661655 2.084418 85 6 0 6.422765 -3.898569 2.458269 86 1 0 6.156668 -4.248895 1.458122 87 1 0 7.471887 -4.100200 2.670390 88 1 0 5.776527 -4.381853 3.194679 89 6 0 -4.517524 3.869646 -1.141897 90 1 0 -3.748170 4.644827 -1.144153 91 1 0 -5.451205 4.252670 -1.551010 92 1 0 -4.663279 3.495878 -0.125826 93 19 0 0.103125 1.711506 0.307432 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0768497 0.0336830 0.0324125 Leave Link 202 at Thu Oct 23 16:03:05 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9235.1572216635 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 16:03:05 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 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= 818 820 822 828 829 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 16:03:08 2014, MaxMem= 1048576000 cpu: 23.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 16:03:08 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_input0817-190058/Gau-87268.chk" B after Tr= -0.000028 0.000019 -0.000022 Rot= 1.000000 0.000002 0.000000 -0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 16:03:10 2014, MaxMem= 1048576000 cpu: 18.6 (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= 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= -3496.10095291170 DIIS: error= 1.00D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10095291170 IErMin= 1 ErrMin= 1.00D-05 ErrMax= 1.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-07 BMatP= 1.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.900 Goal= None Shift= 0.000 RMSDP=8.09D-07 MaxDP=6.45D-05 OVMax= 1.03D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.09D-07 CP: 1.00D+00 E= -3496.10095326806 Delta-E= -0.000000356358 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.10095326806 IErMin= 2 ErrMin= 1.45D-06 ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-09 BMatP= 1.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.635D-01 0.106D+01 Coeff: -0.635D-01 0.106D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.48D-07 MaxDP=1.13D-05 DE=-3.56D-07 OVMax= 1.81D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 1.00D+00 1.08D+00 E= -3496.10095327091 Delta-E= -0.000000002859 Rises=F Damp=F DIIS: error= 1.49D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.10095327091 IErMin= 2 ErrMin= 1.45D-06 ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-09 BMatP= 3.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-01 0.595D+00 0.451D+00 Coeff: -0.459D-01 0.595D+00 0.451D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.66D-08 MaxDP=9.92D-06 DE=-2.86D-09 OVMax= 1.42D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.71D-08 CP: 1.00D+00 1.09D+00 5.51D-01 E= -3496.10095327336 Delta-E= -0.000000002443 Rises=F Damp=F DIIS: error= 6.32D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.10095327336 IErMin= 4 ErrMin= 6.32D-07 ErrMax= 6.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-10 BMatP= 3.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-01 0.196D+00 0.270D+00 0.551D+00 Coeff: -0.169D-01 0.196D+00 0.270D+00 0.551D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.38D-08 MaxDP=4.38D-06 DE=-2.44D-09 OVMax= 5.39D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 1.82D-08 CP: 1.00D+00 1.10D+00 6.02D-01 7.09D-01 E= -3496.10095327416 Delta-E= -0.000000000799 Rises=F Damp=F DIIS: error= 2.39D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.10095327416 IErMin= 5 ErrMin= 2.39D-07 ErrMax= 2.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-11 BMatP= 4.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.612D-02 0.642D-01 0.126D+00 0.352D+00 0.464D+00 Coeff: -0.612D-02 0.642D-01 0.126D+00 0.352D+00 0.464D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.80D-09 MaxDP=1.49D-06 DE=-7.99D-10 OVMax= 1.56D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.97D-09 CP: 1.00D+00 1.10D+00 6.18D-01 7.65D-01 6.18D-01 E= -3496.10095327362 Delta-E= 0.000000000533 Rises=F Damp=F DIIS: error= 5.14D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -3496.10095327416 IErMin= 6 ErrMin= 5.14D-08 ErrMax= 5.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-12 BMatP= 7.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-04-0.460D-02 0.142D-01 0.786D-01 0.233D+00 0.679D+00 Coeff: 0.248D-04-0.460D-02 0.142D-01 0.786D-01 0.233D+00 0.679D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.01D-09 MaxDP=4.33D-07 DE= 5.33D-10 OVMax= 4.70D-07 SCF Done: E(RB3LYP) = -3496.10095327 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0075 KE= 3.470076320923D+03 PE=-2.664277357242D+04 EE= 1.044143907656D+04 Leave Link 502 at Thu Oct 23 16:06:01 2014, MaxMem= 1048576000 cpu: 1360.4 (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 16:06:02 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 16:06:02 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 16:07:32 2014, MaxMem= 1048576000 cpu: 716.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.66272058D-01 1.42815883D-02 1.72856846D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006227 -0.000005700 0.000008177 2 6 -0.000003550 0.000000805 -0.000004523 3 6 0.000005675 -0.000001227 -0.000002702 4 6 0.000000386 -0.000012256 -0.000010382 5 6 0.000004014 0.000001329 -0.000003738 6 1 -0.000000286 -0.000000576 -0.000004406 7 1 -0.000001459 -0.000001305 -0.000004114 8 1 -0.000001484 -0.000003087 -0.000000552 9 1 0.000001009 0.000000185 -0.000003052 10 8 0.000004381 0.000000996 -0.000005618 11 8 -0.000003371 -0.000002602 -0.000004671 12 8 -0.000002772 -0.000000114 -0.000002117 13 1 0.000000444 0.000000212 -0.000002132 14 8 -0.000000954 0.000004904 0.000001507 15 1 -0.000000289 -0.000002427 -0.000006516 16 6 0.000002609 -0.000006446 0.000001220 17 8 0.000001955 -0.000004163 -0.000004737 18 8 -0.000002631 -0.000000155 -0.000001330 19 6 -0.000007698 -0.000001366 0.000000711 20 1 -0.000000609 -0.000006496 -0.000002584 21 1 -0.000002091 -0.000004251 -0.000000628 22 1 -0.000000877 -0.000004143 -0.000000420 23 6 -0.000008723 0.000004012 0.000001001 24 6 -0.000004507 -0.000025445 0.000006505 25 6 -0.000001440 0.000012077 0.000002912 26 6 0.000006422 0.000003418 -0.000002991 27 6 0.000004515 0.000005245 0.000002141 28 1 0.000001958 0.000003269 -0.000000410 29 1 0.000000468 -0.000000517 -0.000004095 30 1 0.000001518 0.000002510 -0.000001803 31 1 0.000001115 0.000001619 -0.000001634 32 1 0.000007789 0.000009027 -0.000002129 33 8 0.000003730 0.000010238 -0.000006800 34 8 0.000001954 0.000001696 -0.000004773 35 8 0.000003063 -0.000001421 -0.000006827 36 1 0.000002148 0.000002954 -0.000002018 37 8 -0.000002531 0.000000953 -0.000002133 38 1 0.000002415 0.000002154 -0.000003668 39 6 0.000005248 -0.000004610 0.000006175 40 8 -0.000000887 0.000002814 0.000000266 41 8 -0.000002553 0.000004401 -0.000003581 42 6 -0.000003551 0.000000448 -0.000007004 43 6 -0.000006080 0.000008005 -0.000003936 44 6 0.000004532 -0.000000182 -0.000002162 45 6 0.000005977 0.000008670 -0.000004006 46 6 0.000000392 0.000000833 0.000004491 47 1 0.000002682 0.000003685 0.000002274 48 1 -0.000000041 0.000000827 -0.000000653 49 1 0.000001056 0.000002219 -0.000000068 50 1 0.000001282 0.000004219 -0.000001403 51 1 0.000000164 -0.000001594 0.000000220 52 8 0.000005079 -0.000002984 0.000010040 53 8 0.000001705 -0.000000898 0.000005847 54 8 -0.000001983 0.000002355 0.000001796 55 1 0.000000516 0.000001693 0.000000599 56 8 -0.000003154 -0.000002613 0.000000472 57 1 0.000001462 0.000002114 -0.000003447 58 6 -0.000004414 -0.000005331 0.000001420 59 8 0.000001726 0.000014851 0.000006604 60 8 0.000002609 0.000003509 0.000002963 61 6 0.000002104 0.000002162 -0.000000859 62 1 0.000000731 0.000002820 0.000004028 63 1 0.000001474 0.000001175 0.000003475 64 1 -0.000000104 0.000001574 0.000003920 65 6 -0.000001302 -0.000001865 0.000002471 66 6 -0.000002301 -0.000001689 0.000002894 67 6 -0.000001336 0.000000422 0.000003085 68 6 -0.000000056 -0.000002152 0.000003128 69 6 0.000001442 -0.000000215 -0.000002913 70 1 -0.000001350 -0.000002914 0.000001214 71 1 -0.000000220 0.000000070 0.000003938 72 1 -0.000002158 -0.000002041 0.000002359 73 1 -0.000001430 -0.000001415 0.000001280 74 1 -0.000000854 -0.000000254 0.000004259 75 8 0.000000865 -0.000001187 0.000001887 76 8 -0.000001163 -0.000000511 0.000003917 77 1 -0.000002285 -0.000003255 0.000003460 78 8 -0.000001423 -0.000000981 0.000006055 79 1 -0.000000940 -0.000001042 0.000004667 80 8 0.000000702 0.000000710 0.000001758 81 1 0.000000627 -0.000001229 0.000003635 82 6 -0.000002506 -0.000002040 0.000001752 83 8 0.000000853 -0.000001237 -0.000000249 84 8 -0.000000065 -0.000000163 -0.000001594 85 6 -0.000000611 -0.000001893 -0.000000954 86 1 -0.000000110 -0.000000393 -0.000001222 87 1 -0.000000427 -0.000001102 -0.000000659 88 1 -0.000000598 -0.000001874 -0.000001508 89 6 -0.000000372 -0.000001394 0.000000894 90 1 -0.000000293 0.000000749 0.000002164 91 1 -0.000000245 0.000000377 0.000001802 92 1 -0.000000032 -0.000000267 0.000001353 93 19 -0.000004457 -0.000005285 0.000002981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025445 RMS 0.000003847 Leave Link 716 at Thu Oct 23 16:07:32 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010210 RMS 0.000001497 Search for a local minimum. Step number 58 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14966D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 DE= -1.85D-08 DEPred=-1.19D-08 R= 1.56D+00 Trust test= 1.56D+00 RLast= 1.95D-03 DXMaxT set to 1.44D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 0 1 1 0 -1 1 ITU= 0 1 1 1 1 1 1 1 0 0 -1 -1 0 -1 1 0 1 0 Eigenvalues --- 0.00043 0.00120 0.00200 0.00239 0.00255 Eigenvalues --- 0.00298 0.00325 0.00398 0.00481 0.00506 Eigenvalues --- 0.00585 0.00650 0.00736 0.00839 0.00945 Eigenvalues --- 0.01088 0.01186 0.01210 0.01327 0.01356 Eigenvalues --- 0.01425 0.01461 0.01478 0.01489 0.01507 Eigenvalues --- 0.01512 0.01566 0.01581 0.01632 0.01647 Eigenvalues --- 0.01713 0.01762 0.01845 0.01917 0.02129 Eigenvalues --- 0.02168 0.02183 0.02219 0.02247 0.02289 Eigenvalues --- 0.02420 0.02475 0.02517 0.02770 0.02852 Eigenvalues --- 0.03128 0.03174 0.03296 0.03577 0.03616 Eigenvalues --- 0.03641 0.03839 0.04068 0.04193 0.04285 Eigenvalues --- 0.04343 0.04479 0.04508 0.04546 0.04630 Eigenvalues --- 0.04685 0.04791 0.04892 0.04920 0.04986 Eigenvalues --- 0.05010 0.05037 0.05218 0.05258 0.05303 Eigenvalues --- 0.05331 0.05404 0.05481 0.05550 0.05761 Eigenvalues --- 0.05807 0.05943 0.06001 0.06086 0.06205 Eigenvalues --- 0.06279 0.06345 0.06547 0.06637 0.06693 Eigenvalues --- 0.06786 0.06824 0.06872 0.07072 0.07130 Eigenvalues --- 0.07214 0.07223 0.07253 0.07394 0.07440 Eigenvalues --- 0.07837 0.07903 0.07950 0.08241 0.08322 Eigenvalues --- 0.08414 0.08500 0.08553 0.09178 0.09362 Eigenvalues --- 0.09756 0.10217 0.10320 0.10334 0.10362 Eigenvalues --- 0.10555 0.10741 0.10786 0.10809 0.10828 Eigenvalues --- 0.10975 0.11045 0.11407 0.11696 0.12045 Eigenvalues --- 0.12568 0.13081 0.13493 0.14158 0.14865 Eigenvalues --- 0.14911 0.15508 0.15809 0.15859 0.15896 Eigenvalues --- 0.15968 0.15983 0.15993 0.16001 0.16003 Eigenvalues --- 0.16005 0.16020 0.16025 0.16031 0.16054 Eigenvalues --- 0.16088 0.16122 0.16188 0.16302 0.16374 Eigenvalues --- 0.16618 0.17098 0.17179 0.17933 0.18114 Eigenvalues --- 0.18604 0.18806 0.18867 0.19313 0.19593 Eigenvalues --- 0.19971 0.20018 0.20171 0.20325 0.21043 Eigenvalues --- 0.21697 0.22015 0.23226 0.23931 0.24049 Eigenvalues --- 0.24313 0.24501 0.24657 0.24789 0.25002 Eigenvalues --- 0.25031 0.25231 0.25324 0.25418 0.25780 Eigenvalues --- 0.25886 0.26045 0.26193 0.26431 0.26635 Eigenvalues --- 0.26918 0.27026 0.27162 0.27283 0.27574 Eigenvalues --- 0.27743 0.28603 0.28996 0.29278 0.29831 Eigenvalues --- 0.30339 0.30683 0.30928 0.31028 0.31205 Eigenvalues --- 0.31313 0.31460 0.31486 0.31547 0.31590 Eigenvalues --- 0.31607 0.31641 0.31680 0.31741 0.31794 Eigenvalues --- 0.31870 0.31910 0.31946 0.32102 0.32188 Eigenvalues --- 0.32515 0.33949 0.34133 0.34225 0.34232 Eigenvalues --- 0.34238 0.34242 0.34244 0.34275 0.34380 Eigenvalues --- 0.34448 0.34456 0.34460 0.34517 0.36593 Eigenvalues --- 0.37353 0.38351 0.39081 0.39594 0.39674 Eigenvalues --- 0.39953 0.40769 0.40995 0.41998 0.42121 Eigenvalues --- 0.42804 0.43187 0.43389 0.43565 0.43732 Eigenvalues --- 0.43873 0.44131 0.44450 0.44667 0.44830 Eigenvalues --- 0.45363 0.45728 0.45970 0.46462 0.47485 Eigenvalues --- 0.48704 0.52092 0.52493 0.53060 0.54238 Eigenvalues --- 0.55427 0.56125 0.57207 0.57739 0.58039 Eigenvalues --- 0.58074 0.58133 0.58176 0.58202 0.59128 Eigenvalues --- 0.68342 0.74851 0.90975 0.96940 0.98183 Eigenvalues --- 0.98819 1.13437 2.75688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-2.49323370D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.48D-07 SmlDif= 1.00D-05 RMS Error= 0.4339071739D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.56527 -0.50780 -0.25629 0.22074 -0.02191 Iteration 1 RMS(Cart)= 0.00011987 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 7.79D-04 DCOld= 1.00D+10 DXMaxT= 1.44D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53714 0.00000 0.00000 0.00000 0.00000 2.53714 R2 2.57317 0.00001 0.00001 0.00001 0.00001 2.57318 R3 2.83825 0.00000 -0.00001 0.00000 -0.00001 2.83824 R4 2.88964 0.00000 -0.00001 0.00000 -0.00001 2.88964 R5 2.06261 0.00000 0.00000 0.00000 0.00000 2.06261 R6 2.74264 0.00000 0.00000 0.00000 0.00000 2.74264 R7 2.62393 0.00000 0.00000 0.00000 0.00000 2.62393 R8 2.89187 0.00000 -0.00001 0.00001 0.00000 2.89187 R9 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 R10 2.67175 0.00000 0.00000 0.00000 0.00001 2.67176 R11 2.85015 0.00000 0.00001 0.00000 0.00001 2.85015 R12 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 R13 2.70228 -0.00001 -0.00002 -0.00001 -0.00003 2.70226 R14 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R15 2.71355 0.00000 0.00000 0.00000 0.00000 2.71355 R16 1.83586 0.00000 0.00000 0.00000 0.00000 1.83586 R17 1.83324 0.00000 0.00000 0.00000 0.00000 1.83324 R18 2.52332 0.00000 0.00001 0.00000 0.00000 2.52332 R19 2.30737 0.00000 0.00000 0.00000 0.00000 2.30737 R20 2.72981 0.00000 0.00001 0.00000 0.00002 2.72983 R21 2.06458 0.00000 0.00000 0.00000 0.00000 2.06458 R22 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R23 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R24 2.96088 0.00000 0.00001 -0.00002 -0.00001 2.96087 R25 2.07025 0.00000 0.00000 0.00000 0.00000 2.07026 R26 2.68027 0.00000 0.00000 0.00001 0.00001 2.68028 R27 2.90067 0.00000 0.00000 0.00000 0.00000 2.90067 R28 2.91947 -0.00001 -0.00001 -0.00001 -0.00002 2.91945 R29 2.06795 0.00000 -0.00001 0.00000 -0.00001 2.06794 R30 2.69774 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0.48294 D225 0.65832 0.00000 -0.00006 -0.00006 -0.00012 0.65820 D226 2.77174 0.00000 -0.00006 -0.00006 -0.00012 2.77162 D227 -1.37083 0.00000 -0.00006 -0.00005 -0.00012 -1.37095 D228 -2.48153 0.00000 0.00008 0.00006 0.00014 -2.48139 D229 -1.81285 0.00000 0.00006 0.00006 0.00012 -1.81273 D230 2.86525 0.00000 0.00002 0.00008 0.00009 2.86534 D231 -0.59888 0.00000 0.00007 0.00005 0.00012 -0.59876 D232 -3.04888 0.00000 0.00002 0.00000 0.00002 -3.04886 D233 1.13189 0.00000 0.00001 -0.00001 0.00001 1.13190 D234 -0.98540 0.00000 0.00001 0.00000 0.00001 -0.98538 D235 1.13070 0.00000 0.00002 0.00000 0.00002 1.13071 D236 -0.97172 0.00000 0.00001 -0.00001 0.00000 -0.97171 D237 -3.08900 0.00000 0.00001 0.00000 0.00001 -3.08899 D238 -1.01001 0.00000 0.00002 0.00000 0.00002 -1.00999 D239 -3.11242 0.00000 0.00001 -0.00001 0.00000 -3.11242 D240 1.05348 0.00000 0.00001 0.00000 0.00001 1.05349 D241 1.03758 0.00000 0.00000 0.00000 0.00000 1.03758 D242 -1.04780 0.00000 0.00000 0.00000 0.00000 -1.04780 D243 -3.09438 0.00000 0.00001 -0.00001 0.00000 -3.09438 D244 2.73204 0.00000 0.00002 -0.00006 -0.00004 2.73200 D245 -0.45882 0.00000 0.00003 -0.00005 -0.00002 -0.45884 D246 -1.50083 0.00000 0.00002 -0.00006 -0.00004 -1.50087 D247 1.59149 0.00000 0.00003 -0.00005 -0.00002 1.59147 D248 0.57639 0.00000 0.00002 -0.00005 -0.00004 0.57635 D249 -2.61447 0.00000 0.00002 -0.00004 -0.00002 -2.61449 D250 2.96427 0.00000 -0.00001 -0.00001 -0.00002 2.96425 D251 0.90472 0.00000 -0.00001 -0.00001 -0.00002 0.90470 D252 -1.12243 0.00000 -0.00001 -0.00001 -0.00002 -1.12245 D253 0.93174 0.00000 -0.00001 -0.00001 -0.00002 0.93172 D254 -1.12781 0.00000 -0.00001 -0.00001 -0.00002 -1.12783 D255 3.12823 0.00000 -0.00001 -0.00001 -0.00002 3.12820 D256 -1.21740 0.00000 -0.00001 -0.00001 -0.00002 -1.21743 D257 3.00623 0.00000 -0.00001 -0.00001 -0.00002 3.00621 D258 0.97908 0.00000 -0.00001 -0.00001 -0.00002 0.97906 D259 -1.02195 0.00000 0.00000 0.00001 0.00000 -1.02195 D260 -3.11253 0.00000 -0.00001 0.00001 0.00000 -3.11253 D261 1.06105 0.00000 0.00000 0.00001 0.00001 1.06106 D262 -2.90216 0.00000 -0.00007 0.00001 -0.00006 -2.90222 D263 -0.81090 0.00000 -0.00007 0.00000 -0.00006 -0.81096 D264 1.23190 0.00000 -0.00007 0.00000 -0.00007 1.23183 D265 -0.88257 0.00000 0.00003 0.00000 0.00003 -0.88254 D266 1.19248 0.00000 0.00002 0.00001 0.00003 1.19251 D267 -3.05247 0.00000 0.00001 0.00001 0.00002 -3.05245 D268 1.16789 0.00000 0.00003 0.00000 0.00003 1.16792 D269 -3.04023 0.00000 0.00002 0.00001 0.00003 -3.04020 D270 -1.00201 0.00000 0.00002 0.00001 0.00002 -1.00199 D271 -3.05594 0.00000 0.00003 0.00000 0.00003 -3.05591 D272 -0.98088 0.00000 0.00002 0.00001 0.00003 -0.98085 D273 1.05735 0.00000 0.00001 0.00001 0.00002 1.05737 D274 -0.82396 0.00000 0.00002 -0.00001 0.00002 -0.82394 D275 1.34246 0.00000 0.00003 -0.00001 0.00002 1.34248 D276 -2.86232 0.00000 0.00002 -0.00001 0.00002 -2.86230 D277 -1.16481 0.00000 -0.00004 0.00000 -0.00003 -1.16484 D278 0.91004 0.00000 -0.00003 0.00001 -0.00002 0.91002 D279 3.01580 0.00000 -0.00003 0.00000 -0.00003 3.01577 D280 3.03732 0.00000 -0.00004 0.00000 -0.00004 3.03728 D281 -1.17102 0.00000 -0.00003 0.00000 -0.00003 -1.17105 D282 0.93474 0.00000 -0.00002 -0.00001 -0.00003 0.93471 D283 1.01777 0.00000 -0.00003 0.00000 -0.00003 1.01774 D284 3.09262 0.00000 -0.00002 0.00000 -0.00002 3.09260 D285 -1.08480 0.00000 -0.00002 0.00000 -0.00002 -1.08483 D286 1.00697 0.00000 0.00012 -0.00001 0.00011 1.00708 D287 -1.15801 0.00000 0.00011 -0.00001 0.00010 -1.15791 D288 3.07788 0.00000 0.00012 -0.00001 0.00011 3.07799 D289 3.09777 0.00000 0.00001 0.00000 0.00001 3.09777 D290 0.00677 0.00000 0.00000 -0.00001 -0.00001 0.00676 D291 1.07131 0.00000 0.00001 0.00002 0.00003 1.07134 D292 -3.12733 0.00000 0.00001 0.00002 0.00002 -3.12731 D293 -1.03810 0.00000 0.00001 0.00002 0.00002 -1.03807 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000779 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-5.286943D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3426 -DE/DX = 0.0 ! ! R2 R(1,10) 1.3617 -DE/DX = 0.0 ! ! R3 R(1,16) 1.5019 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5291 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4513 -DE/DX = 0.0 ! ! R7 R(2,11) 1.3885 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5303 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0978 -DE/DX = 0.0 ! ! R10 R(3,12) 1.4138 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5082 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0988 -DE/DX = 0.0 ! ! R13 R(4,14) 1.43 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0842 -DE/DX = 0.0 ! ! R15 R(11,27) 1.4359 -DE/DX = 0.0 ! ! R16 R(12,13) 0.9715 -DE/DX = 0.0 ! ! R17 R(14,15) 0.9701 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3353 -DE/DX = 0.0 ! ! R19 R(16,18) 1.221 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4446 -DE/DX = 0.0 ! ! R21 R(19,20) 1.0925 -DE/DX = 0.0 ! ! R22 R(19,21) 1.091 -DE/DX = 0.0 ! ! R23 R(19,22) 1.0909 -DE/DX = 0.0 ! ! R24 R(23,27) 1.5668 -DE/DX = 0.0 ! ! R25 R(23,28) 1.0955 -DE/DX = 0.0 ! ! R26 R(23,33) 1.4183 -DE/DX = 0.0 ! ! R27 R(23,39) 1.535 -DE/DX = 0.0 ! ! R28 R(24,25) 1.5449 -DE/DX = 0.0 ! ! R29 R(24,32) 1.0943 -DE/DX = 0.0 ! ! R30 R(24,33) 1.4276 -DE/DX = 0.0 ! ! R31 R(24,34) 1.4027 -DE/DX = 0.0 ! ! R32 R(25,26) 1.5466 -DE/DX = 0.0 ! ! R33 R(25,29) 1.0992 -DE/DX = 0.0 ! ! R34 R(25,35) 1.4143 -DE/DX = 0.0 ! ! R35 R(26,27) 1.5353 -DE/DX = 0.0 ! ! R36 R(26,30) 1.1014 -DE/DX = 0.0 ! ! R37 R(26,37) 1.4132 -DE/DX = 0.0 ! ! R38 R(27,31) 1.0915 -DE/DX = 0.0 ! ! R39 R(32,93) 2.9807 -DE/DX = 0.0 ! ! R40 R(34,46) 1.4415 -DE/DX = 0.0 ! ! R41 R(34,93) 3.0047 -DE/DX = 0.0 ! ! R42 R(35,36) 0.981 -DE/DX = 0.0 ! ! R43 R(37,38) 0.9716 -DE/DX = 0.0 ! ! R44 R(39,40) 1.3299 -DE/DX = 0.0 ! ! R45 R(39,41) 1.2175 -DE/DX = 0.0 ! ! R46 R(40,89) 1.4453 -DE/DX = 0.0 ! ! R47 R(41,93) 2.7153 -DE/DX = 0.0 ! ! R48 R(42,46) 1.5396 -DE/DX = 0.0 ! ! R49 R(42,47) 1.0977 -DE/DX = 0.0 ! ! R50 R(42,52) 1.4287 -DE/DX = 0.0 ! ! R51 R(42,58) 1.5247 -DE/DX = 0.0 ! ! R52 R(43,44) 1.533 -DE/DX = 0.0 ! ! R53 R(43,51) 1.0959 -DE/DX = 0.0 ! ! R54 R(43,52) 1.4445 -DE/DX = 0.0 ! ! R55 R(43,53) 1.3963 -DE/DX = 0.0 ! ! R56 R(44,45) 1.5509 -DE/DX = 0.0 ! ! R57 R(44,48) 1.1 -DE/DX = 0.0 ! ! R58 R(44,54) 1.4186 -DE/DX = 0.0 ! ! R59 R(45,46) 1.5449 -DE/DX = 0.0 ! ! R60 R(45,49) 1.0979 -DE/DX = 0.0 ! ! R61 R(45,56) 1.4273 -DE/DX = 0.0 ! ! R62 R(46,50) 1.0891 -DE/DX = 0.0 ! ! R63 R(53,69) 1.4406 -DE/DX = 0.0 ! ! R64 R(54,55) 0.9733 -DE/DX = 0.0 ! ! R65 R(56,57) 0.9709 -DE/DX = 0.0 ! ! R66 R(58,59) 1.3516 -DE/DX = 0.0 ! ! R67 R(58,60) 1.2064 -DE/DX = 0.0 ! ! R68 R(59,61) 1.4487 -DE/DX = 0.0 ! ! R69 R(59,93) 2.8836 -DE/DX = 0.0 ! ! R70 R(61,62) 1.0911 -DE/DX = 0.0 ! ! R71 R(61,63) 1.0919 -DE/DX = 0.0 ! ! R72 R(61,64) 1.0899 -DE/DX = 0.0 ! ! R73 R(63,93) 3.9557 -DE/DX = 0.0 ! ! R74 R(65,69) 1.5299 -DE/DX = 0.0 ! ! R75 R(65,70) 1.1014 -DE/DX = 0.0 ! ! R76 R(65,75) 1.4226 -DE/DX = 0.0 ! ! R77 R(65,82) 1.53 -DE/DX = 0.0 ! ! R78 R(66,67) 1.5401 -DE/DX = 0.0 ! ! R79 R(66,74) 1.0945 -DE/DX = 0.0 ! ! R80 R(66,75) 1.4157 -DE/DX = 0.0 ! ! R81 R(66,76) 1.4143 -DE/DX = 0.0 ! ! R82 R(67,68) 1.5408 -DE/DX = 0.0 ! ! R83 R(67,71) 1.0955 -DE/DX = 0.0 ! ! R84 R(67,78) 1.4095 -DE/DX = 0.0 ! ! R85 R(68,69) 1.5394 -DE/DX = 0.0 ! ! R86 R(68,72) 1.0951 -DE/DX = 0.0 ! ! R87 R(68,80) 1.425 -DE/DX = 0.0 ! ! R88 R(69,73) 1.0959 -DE/DX = 0.0 ! ! R89 R(76,77) 0.9708 -DE/DX = 0.0 ! ! R90 R(78,79) 0.973 -DE/DX = 0.0 ! ! R91 R(80,81) 0.9769 -DE/DX = 0.0 ! ! R92 R(82,83) 1.3324 -DE/DX = 0.0 ! ! R93 R(82,84) 1.2152 -DE/DX = 0.0 ! ! R94 R(83,85) 1.4434 -DE/DX = 0.0 ! ! R95 R(85,86) 1.0926 -DE/DX = 0.0 ! ! R96 R(85,87) 1.0892 -DE/DX = 0.0 ! ! R97 R(85,88) 1.0925 -DE/DX = 0.0 ! ! R98 R(89,90) 1.0922 -DE/DX = 0.0 ! ! R99 R(89,91) 1.089 -DE/DX = 0.0 ! ! R100 R(89,92) 1.0924 -DE/DX = 0.0 ! ! A1 A(5,1,10) 124.4974 -DE/DX = 0.0 ! ! A2 A(5,1,16) 125.1695 -DE/DX = 0.0 ! ! A3 A(10,1,16) 110.2064 -DE/DX = 0.0 ! ! A4 A(3,2,9) 109.5048 -DE/DX = 0.0 ! ! A5 A(3,2,10) 110.9342 -DE/DX = 0.0 ! ! A6 A(3,2,11) 107.9501 -DE/DX = 0.0 ! ! A7 A(9,2,10) 108.5248 -DE/DX = 0.0 ! ! A8 A(9,2,11) 113.3105 -DE/DX = 0.0 ! ! A9 A(10,2,11) 106.6037 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.2689 -DE/DX = 0.0 ! ! A11 A(2,3,6) 107.5071 -DE/DX = 0.0 ! ! A12 A(2,3,12) 111.1798 -DE/DX = 0.0 ! ! A13 A(4,3,6) 108.6096 -DE/DX = 0.0 ! ! A14 A(4,3,12) 107.8684 -DE/DX = 0.0 ! ! A15 A(6,3,12) 112.3506 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.0374 -DE/DX = 0.0 ! ! A17 A(3,4,7) 107.7465 -DE/DX = 0.0 ! ! A18 A(3,4,14) 105.7849 -DE/DX = 0.0 ! ! A19 A(5,4,7) 109.5431 -DE/DX = 0.0 ! ! A20 A(5,4,14) 112.4947 -DE/DX = 0.0 ! ! A21 A(7,4,14) 111.0709 -DE/DX = 0.0 ! ! A22 A(1,5,4) 121.2102 -DE/DX = 0.0 ! ! A23 A(1,5,8) 119.6796 -DE/DX = 0.0 ! ! A24 A(4,5,8) 119.1085 -DE/DX = 0.0 ! ! A25 A(1,10,2) 117.4524 -DE/DX = 0.0 ! ! A26 A(2,11,27) 124.3506 -DE/DX = 0.0 ! ! A27 A(3,12,13) 106.4902 -DE/DX = 0.0 ! ! A28 A(4,14,15) 108.6208 -DE/DX = 0.0 ! ! A29 A(1,16,17) 120.8617 -DE/DX = 0.0 ! ! A30 A(1,16,18) 120.4868 -DE/DX = 0.0 ! ! A31 A(17,16,18) 118.6345 -DE/DX = 0.0 ! ! A32 A(16,17,19) 124.7118 -DE/DX = 0.0 ! ! A33 A(17,19,20) 109.5668 -DE/DX = 0.0 ! ! A34 A(17,19,21) 105.4196 -DE/DX = 0.0 ! ! A35 A(17,19,22) 111.6653 -DE/DX = 0.0 ! ! A36 A(20,19,21) 109.3224 -DE/DX = 0.0 ! ! A37 A(20,19,22) 110.2327 -DE/DX = 0.0 ! ! A38 A(21,19,22) 110.5109 -DE/DX = 0.0 ! ! A39 A(27,23,28) 106.716 -DE/DX = 0.0 ! ! A40 A(27,23,33) 114.8531 -DE/DX = 0.0 ! ! A41 A(27,23,39) 113.0817 -DE/DX = 0.0 ! ! A42 A(28,23,33) 104.7984 -DE/DX = 0.0 ! ! A43 A(28,23,39) 106.3887 -DE/DX = 0.0 ! ! A44 A(33,23,39) 110.2326 -DE/DX = 0.0 ! ! A45 A(25,24,32) 108.0257 -DE/DX = 0.0 ! ! A46 A(25,24,33) 111.166 -DE/DX = 0.0 ! ! A47 A(25,24,34) 116.2135 -DE/DX = 0.0 ! ! A48 A(32,24,33) 109.7741 -DE/DX = 0.0 ! ! A49 A(32,24,34) 103.988 -DE/DX = 0.0 ! ! A50 A(33,24,34) 107.3532 -DE/DX = 0.0 ! ! A51 A(24,25,26) 109.6945 -DE/DX = 0.0 ! ! A52 A(24,25,29) 107.0832 -DE/DX = 0.0 ! ! A53 A(24,25,35) 115.4793 -DE/DX = 0.0 ! ! A54 A(26,25,29) 109.7164 -DE/DX = 0.0 ! ! A55 A(26,25,35) 105.0196 -DE/DX = 0.0 ! ! A56 A(29,25,35) 109.7923 -DE/DX = 0.0 ! ! A57 A(25,26,27) 116.4563 -DE/DX = 0.0 ! ! A58 A(25,26,30) 103.9231 -DE/DX = 0.0 ! ! A59 A(25,26,37) 112.6862 -DE/DX = 0.0 ! ! A60 A(27,26,30) 104.1752 -DE/DX = 0.0 ! ! A61 A(27,26,37) 108.2554 -DE/DX = 0.0 ! ! A62 A(30,26,37) 110.9029 -DE/DX = 0.0 ! ! A63 A(11,27,23) 114.4113 -DE/DX = 0.0 ! ! A64 A(11,27,26) 117.5635 -DE/DX = 0.0 ! ! A65 A(11,27,31) 101.7286 -DE/DX = 0.0 ! ! A66 A(23,27,26) 108.282 -DE/DX = 0.0 ! ! A67 A(23,27,31) 107.0096 -DE/DX = 0.0 ! ! A68 A(26,27,31) 106.8887 -DE/DX = 0.0 ! ! A69 A(24,32,93) 101.3186 -DE/DX = 0.0 ! ! A70 A(23,33,24) 115.6854 -DE/DX = 0.0 ! ! A71 A(24,34,46) 119.9543 -DE/DX = 0.0 ! ! A72 A(24,34,93) 92.4951 -DE/DX = 0.0 ! ! A73 A(46,34,93) 120.2102 -DE/DX = 0.0 ! ! A74 A(25,35,36) 107.9191 -DE/DX = 0.0 ! ! A75 A(26,37,38) 107.0717 -DE/DX = 0.0 ! ! A76 A(23,39,40) 110.7307 -DE/DX = 0.0 ! ! A77 A(23,39,41) 124.5703 -DE/DX = 0.0 ! ! A78 A(40,39,41) 124.6257 -DE/DX = 0.0 ! ! A79 A(39,40,89) 116.7569 -DE/DX = 0.0 ! ! A80 A(39,41,93) 140.5254 -DE/DX = 0.0 ! ! A81 A(46,42,47) 108.0294 -DE/DX = 0.0 ! ! A82 A(46,42,52) 109.1278 -DE/DX = 0.0 ! ! A83 A(46,42,58) 113.1458 -DE/DX = 0.0 ! ! A84 A(47,42,52) 109.8821 -DE/DX = 0.0 ! ! A85 A(47,42,58) 105.2705 -DE/DX = 0.0 ! ! A86 A(52,42,58) 111.2531 -DE/DX = 0.0 ! ! A87 A(44,43,51) 109.6578 -DE/DX = 0.0 ! ! A88 A(44,43,52) 112.3849 -DE/DX = 0.0 ! ! A89 A(44,43,53) 108.2874 -DE/DX = 0.0 ! ! A90 A(51,43,52) 108.3552 -DE/DX = 0.0 ! ! A91 A(51,43,53) 110.5724 -DE/DX = 0.0 ! ! A92 A(52,43,53) 107.5723 -DE/DX = 0.0 ! ! A93 A(43,44,45) 112.633 -DE/DX = 0.0 ! ! A94 A(43,44,48) 106.4495 -DE/DX = 0.0 ! ! A95 A(43,44,54) 110.2724 -DE/DX = 0.0 ! ! A96 A(45,44,48) 109.3271 -DE/DX = 0.0 ! ! A97 A(45,44,54) 106.8414 -DE/DX = 0.0 ! ! A98 A(48,44,54) 111.3808 -DE/DX = 0.0 ! ! A99 A(44,45,46) 112.1913 -DE/DX = 0.0 ! ! A100 A(44,45,49) 105.9714 -DE/DX = 0.0 ! ! A101 A(44,45,56) 112.16 -DE/DX = 0.0 ! ! A102 A(46,45,49) 107.3736 -DE/DX = 0.0 ! ! A103 A(46,45,56) 108.3486 -DE/DX = 0.0 ! ! A104 A(49,45,56) 110.6927 -DE/DX = 0.0 ! ! A105 A(34,46,42) 108.1529 -DE/DX = 0.0 ! ! A106 A(34,46,45) 109.2052 -DE/DX = 0.0 ! ! A107 A(34,46,50) 110.9276 -DE/DX = 0.0 ! ! A108 A(42,46,45) 106.1064 -DE/DX = 0.0 ! ! A109 A(42,46,50) 111.0736 -DE/DX = 0.0 ! ! A110 A(45,46,50) 111.2092 -DE/DX = 0.0 ! ! A111 A(42,52,43) 116.6853 -DE/DX = 0.0 ! ! A112 A(43,53,69) 117.6653 -DE/DX = 0.0 ! ! A113 A(44,54,55) 106.8941 -DE/DX = 0.0 ! ! A114 A(45,56,57) 108.3513 -DE/DX = 0.0 ! ! A115 A(42,58,59) 113.92 -DE/DX = 0.0 ! ! A116 A(42,58,60) 121.5704 -DE/DX = 0.0 ! ! A117 A(59,58,60) 124.4674 -DE/DX = 0.0 ! ! A118 A(58,59,61) 114.8034 -DE/DX = 0.0 ! ! A119 A(58,59,93) 110.8028 -DE/DX = 0.0 ! ! A120 A(61,59,93) 118.5975 -DE/DX = 0.0 ! ! A121 A(59,61,62) 110.044 -DE/DX = 0.0 ! ! A122 A(59,61,63) 109.9818 -DE/DX = 0.0 ! ! A123 A(59,61,64) 105.4394 -DE/DX = 0.0 ! ! A124 A(62,61,63) 109.5771 -DE/DX = 0.0 ! ! A125 A(62,61,64) 110.7901 -DE/DX = 0.0 ! ! A126 A(63,61,64) 110.943 -DE/DX = 0.0 ! ! A127 A(61,63,93) 73.6818 -DE/DX = 0.0 ! ! A128 A(69,65,70) 107.9743 -DE/DX = 0.0 ! ! A129 A(69,65,75) 111.3391 -DE/DX = 0.0 ! ! A130 A(69,65,82) 110.9063 -DE/DX = 0.0 ! ! A131 A(70,65,75) 109.7397 -DE/DX = 0.0 ! ! A132 A(70,65,82) 106.9048 -DE/DX = 0.0 ! ! A133 A(75,65,82) 109.8542 -DE/DX = 0.0 ! ! A134 A(67,66,74) 110.3191 -DE/DX = 0.0 ! ! A135 A(67,66,75) 112.4483 -DE/DX = 0.0 ! ! A136 A(67,66,76) 105.8319 -DE/DX = 0.0 ! ! A137 A(74,66,75) 104.6861 -DE/DX = 0.0 ! ! A138 A(74,66,76) 111.2178 -DE/DX = 0.0 ! ! A139 A(75,66,76) 112.4501 -DE/DX = 0.0 ! ! A140 A(66,67,68) 110.0632 -DE/DX = 0.0 ! ! A141 A(66,67,71) 107.6136 -DE/DX = 0.0 ! ! A142 A(66,67,78) 110.793 -DE/DX = 0.0 ! ! A143 A(68,67,71) 108.4543 -DE/DX = 0.0 ! ! A144 A(68,67,78) 113.1104 -DE/DX = 0.0 ! ! A145 A(71,67,78) 106.5733 -DE/DX = 0.0 ! ! A146 A(67,68,69) 110.428 -DE/DX = 0.0 ! ! A147 A(67,68,72) 108.9302 -DE/DX = 0.0 ! ! A148 A(67,68,80) 112.2078 -DE/DX = 0.0 ! ! A149 A(69,68,72) 108.3642 -DE/DX = 0.0 ! ! A150 A(69,68,80) 110.9356 -DE/DX = 0.0 ! ! A151 A(72,68,80) 105.7826 -DE/DX = 0.0 ! ! A152 A(53,69,65) 107.689 -DE/DX = 0.0 ! ! A153 A(53,69,68) 110.3022 -DE/DX = 0.0 ! ! A154 A(53,69,73) 109.0315 -DE/DX = 0.0 ! ! A155 A(65,69,68) 110.3725 -DE/DX = 0.0 ! ! A156 A(65,69,73) 109.1414 -DE/DX = 0.0 ! ! A157 A(68,69,73) 110.249 -DE/DX = 0.0 ! ! A158 A(65,75,66) 113.5957 -DE/DX = 0.0 ! ! A159 A(66,76,77) 108.7086 -DE/DX = 0.0 ! ! A160 A(67,78,79) 106.4546 -DE/DX = 0.0 ! ! A161 A(68,80,81) 107.2287 -DE/DX = 0.0 ! ! A162 A(65,82,83) 112.2739 -DE/DX = 0.0 ! ! A163 A(65,82,84) 122.6925 -DE/DX = 0.0 ! ! A164 A(83,82,84) 124.9675 -DE/DX = 0.0 ! ! A165 A(82,83,85) 115.7742 -DE/DX = 0.0 ! ! A166 A(83,85,86) 110.2431 -DE/DX = 0.0 ! ! A167 A(83,85,87) 105.293 -DE/DX = 0.0 ! ! A168 A(83,85,88) 110.3242 -DE/DX = 0.0 ! ! A169 A(86,85,87) 110.7014 -DE/DX = 0.0 ! ! A170 A(86,85,88) 109.337 -DE/DX = 0.0 ! ! A171 A(87,85,88) 110.8922 -DE/DX = 0.0 ! ! A172 A(40,89,90) 110.2707 -DE/DX = 0.0 ! ! A173 A(40,89,91) 105.3149 -DE/DX = 0.0 ! ! A174 A(40,89,92) 109.8531 -DE/DX = 0.0 ! ! A175 A(90,89,91) 110.7051 -DE/DX = 0.0 ! ! A176 A(90,89,92) 109.8013 -DE/DX = 0.0 ! ! A177 A(91,89,92) 110.817 -DE/DX = 0.0 ! ! A178 A(32,93,34) 38.5654 -DE/DX = 0.0 ! ! A179 A(32,93,41) 61.9627 -DE/DX = 0.0 ! ! A180 A(32,93,59) 99.6815 -DE/DX = 0.0 ! ! A181 A(32,93,63) 90.7319 -DE/DX = 0.0 ! ! A182 A(34,93,41) 89.2731 -DE/DX = 0.0 ! ! A183 A(34,93,59) 76.2934 -DE/DX = 0.0 ! ! A184 A(34,93,63) 86.1016 -DE/DX = 0.0 ! ! A185 A(41,93,59) 83.2951 -DE/DX = 0.0 ! ! A186 A(41,93,63) 53.6982 -DE/DX = 0.0 ! ! A187 A(59,93,63) 30.8239 -DE/DX = 0.0 ! ! D1 D(10,1,5,4) -1.8044 -DE/DX = 0.0 ! ! D2 D(10,1,5,8) 177.7181 -DE/DX = 0.0 ! ! D3 D(16,1,5,4) -177.3051 -DE/DX = 0.0 ! ! D4 D(16,1,5,8) 2.2174 -DE/DX = 0.0 ! ! D5 D(5,1,10,2) -8.5033 -DE/DX = 0.0 ! ! D6 D(16,1,10,2) 167.5786 -DE/DX = 0.0 ! ! D7 D(5,1,16,17) -36.7579 -DE/DX = 0.0 ! ! D8 D(5,1,16,18) 141.7205 -DE/DX = 0.0 ! ! D9 D(10,1,16,17) 147.1924 -DE/DX = 0.0 ! ! D10 D(10,1,16,18) -34.3292 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 60.9479 -DE/DX = 0.0 ! ! D12 D(9,2,3,6) -56.7459 -DE/DX = 0.0 ! ! D13 D(9,2,3,12) 179.8975 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) -58.8129 -DE/DX = 0.0 ! ! D15 D(10,2,3,6) -176.5067 -DE/DX = 0.0 ! ! D16 D(10,2,3,12) 60.1366 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) -175.2701 -DE/DX = 0.0 ! ! D18 D(11,2,3,6) 67.0361 -DE/DX = 0.0 ! ! D19 D(11,2,3,12) -56.3205 -DE/DX = 0.0 ! ! D20 D(3,2,10,1) 39.0834 -DE/DX = 0.0 ! ! D21 D(9,2,10,1) -81.2613 -DE/DX = 0.0 ! ! D22 D(11,2,10,1) 156.367 -DE/DX = 0.0 ! ! D23 D(3,2,11,27) -150.1327 -DE/DX = 0.0 ! ! D24 D(9,2,11,27) -28.6828 -DE/DX = 0.0 ! ! D25 D(10,2,11,27) 90.6242 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 47.8007 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 167.1793 -DE/DX = 0.0 ! ! D28 D(2,3,4,14) -73.9556 -DE/DX = 0.0 ! ! D29 D(6,3,4,5) 164.7994 -DE/DX = 0.0 ! ! D30 D(6,3,4,7) -75.822 -DE/DX = 0.0 ! ! D31 D(6,3,4,14) 43.0431 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -73.1856 -DE/DX = 0.0 ! ! D33 D(12,3,4,7) 46.193 -DE/DX = 0.0 ! ! D34 D(12,3,4,14) 165.0581 -DE/DX = 0.0 ! ! D35 D(2,3,12,13) 56.0294 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 175.8151 -DE/DX = 0.0 ! ! D37 D(6,3,12,13) -64.5101 -DE/DX = 0.0 ! ! D38 D(3,4,5,1) -19.3423 -DE/DX = 0.0 ! ! D39 D(3,4,5,8) 161.1326 -DE/DX = 0.0 ! ! D40 D(7,4,5,1) -137.6194 -DE/DX = 0.0 ! ! D41 D(7,4,5,8) 42.8554 -DE/DX = 0.0 ! ! D42 D(14,4,5,1) 98.3309 -DE/DX = 0.0 ! ! D43 D(14,4,5,8) -81.1943 -DE/DX = 0.0 ! ! D44 D(3,4,14,15) -178.7063 -DE/DX = 0.0 ! ! D45 D(5,4,14,15) 61.1318 -DE/DX = 0.0 ! ! D46 D(7,4,14,15) -62.0677 -DE/DX = 0.0 ! ! D47 D(2,11,27,23) -96.6248 -DE/DX = 0.0 ! ! D48 D(2,11,27,26) 32.0941 -DE/DX = 0.0 ! ! D49 D(2,11,27,31) 148.3936 -DE/DX = 0.0 ! ! D50 D(1,16,17,19) -21.4154 -DE/DX = 0.0 ! ! D51 D(18,16,17,19) 160.0785 -DE/DX = 0.0 ! ! D52 D(16,17,19,20) 102.7182 -DE/DX = 0.0 ! ! D53 D(16,17,19,21) -139.7458 -DE/DX = 0.0 ! ! D54 D(16,17,19,22) -19.7019 -DE/DX = 0.0 ! ! D55 D(28,23,27,11) -134.9766 -DE/DX = 0.0 ! ! D56 D(28,23,27,26) 91.7788 -DE/DX = 0.0 ! ! D57 D(28,23,27,31) -23.12 -DE/DX = 0.0 ! ! D58 D(33,23,27,11) 109.3645 -DE/DX = 0.0 ! ! D59 D(33,23,27,26) -23.8801 -DE/DX = 0.0 ! ! D60 D(33,23,27,31) -138.7788 -DE/DX = 0.0 ! ! D61 D(39,23,27,11) -18.347 -DE/DX = 0.0 ! ! D62 D(39,23,27,26) -151.5916 -DE/DX = 0.0 ! ! D63 D(39,23,27,31) 93.5096 -DE/DX = 0.0 ! ! D64 D(27,23,33,24) -33.933 -DE/DX = 0.0 ! ! D65 D(28,23,33,24) -150.6911 -DE/DX = 0.0 ! ! D66 D(39,23,33,24) 95.2049 -DE/DX = 0.0 ! ! D67 D(27,23,39,40) -61.1453 -DE/DX = 0.0 ! ! D68 D(27,23,39,41) 121.8503 -DE/DX = 0.0 ! ! D69 D(28,23,39,40) 55.6774 -DE/DX = 0.0 ! ! D70 D(28,23,39,41) -121.3269 -DE/DX = 0.0 ! ! D71 D(33,23,39,40) 168.7653 -DE/DX = 0.0 ! ! D72 D(33,23,39,41) -8.239 -DE/DX = 0.0 ! ! D73 D(32,24,25,26) 86.4741 -DE/DX = 0.0 ! ! D74 D(32,24,25,29) -32.5298 -DE/DX = 0.0 ! ! D75 D(32,24,25,35) -155.1355 -DE/DX = 0.0 ! ! D76 D(33,24,25,26) -34.0241 -DE/DX = 0.0 ! ! D77 D(33,24,25,29) -153.028 -DE/DX = 0.0 ! ! D78 D(33,24,25,35) 84.3663 -DE/DX = 0.0 ! ! D79 D(34,24,25,26) -157.195 -DE/DX = 0.0 ! ! D80 D(34,24,25,29) 83.8011 -DE/DX = 0.0 ! ! D81 D(34,24,25,35) -38.8045 -DE/DX = 0.0 ! ! D82 D(25,24,32,93) 170.8949 -DE/DX = 0.0 ! ! D83 D(33,24,32,93) -67.7398 -DE/DX = 0.0 ! ! D84 D(34,24,32,93) 46.8546 -DE/DX = 0.0 ! ! D85 D(25,24,33,23) 66.4416 -DE/DX = 0.0 ! ! D86 D(32,24,33,23) -53.0189 -DE/DX = 0.0 ! ! D87 D(34,24,33,23) -165.4428 -DE/DX = 0.0 ! ! D88 D(25,24,34,46) 68.8399 -DE/DX = 0.0 ! ! D89 D(25,24,34,93) -163.8297 -DE/DX = 0.0 ! ! D90 D(32,24,34,46) -172.5983 -DE/DX = 0.0 ! ! D91 D(32,24,34,93) -45.2679 -DE/DX = 0.0 ! ! D92 D(33,24,34,46) -56.2953 -DE/DX = 0.0 ! ! D93 D(33,24,34,93) 71.0351 -DE/DX = 0.0 ! ! D94 D(24,25,26,27) -23.5026 -DE/DX = 0.0 ! ! D95 D(24,25,26,30) 90.3997 -DE/DX = 0.0 ! ! D96 D(24,25,26,37) -149.4653 -DE/DX = 0.0 ! ! D97 D(29,25,26,27) 93.8666 -DE/DX = 0.0 ! ! D98 D(29,25,26,30) -152.2312 -DE/DX = 0.0 ! ! D99 D(29,25,26,37) -32.0961 -DE/DX = 0.0 ! ! D100 D(35,25,26,27) -148.1912 -DE/DX = 0.0 ! ! D101 D(35,25,26,30) -34.289 -DE/DX = 0.0 ! ! D102 D(35,25,26,37) 85.846 -DE/DX = 0.0 ! ! D103 D(24,25,35,36) 69.8837 -DE/DX = 0.0 ! ! D104 D(26,25,35,36) -169.1604 -DE/DX = 0.0 ! ! D105 D(29,25,35,36) -51.2696 -DE/DX = 0.0 ! ! D106 D(25,26,27,11) -79.0643 -DE/DX = 0.0 ! ! D107 D(25,26,27,23) 52.4974 -DE/DX = 0.0 ! ! D108 D(25,26,27,31) 167.4755 -DE/DX = 0.0 ! ! D109 D(30,26,27,11) 167.1763 -DE/DX = 0.0 ! ! D110 D(30,26,27,23) -61.262 -DE/DX = 0.0 ! ! D111 D(30,26,27,31) 53.7161 -DE/DX = 0.0 ! ! D112 D(37,26,27,11) 49.0896 -DE/DX = 0.0 ! ! D113 D(37,26,27,23) -179.3487 -DE/DX = 0.0 ! ! D114 D(37,26,27,31) -64.3707 -DE/DX = 0.0 ! ! D115 D(25,26,37,38) -58.9657 -DE/DX = 0.0 ! ! D116 D(27,26,37,38) 170.7671 -DE/DX = 0.0 ! ! D117 D(30,26,37,38) 57.0631 -DE/DX = 0.0 ! ! D118 D(24,32,93,34) -32.0183 -DE/DX = 0.0 ! ! D119 D(24,32,93,41) 98.1383 -DE/DX = 0.0 ! ! D120 D(24,32,93,59) 21.1437 -DE/DX = 0.0 ! ! D121 D(24,32,93,63) 50.7958 -DE/DX = 0.0 ! ! D122 D(24,34,46,42) 117.1595 -DE/DX = 0.0 ! ! D123 D(24,34,46,45) -127.7931 -DE/DX = 0.0 ! ! D124 D(24,34,46,50) -4.8804 -DE/DX = 0.0 ! ! D125 D(93,34,46,42) 3.9754 -DE/DX = 0.0 ! ! D126 D(93,34,46,45) 119.0228 -DE/DX = 0.0 ! ! D127 D(93,34,46,50) -118.0644 -DE/DX = 0.0 ! ! D128 D(24,34,93,32) 23.951 -DE/DX = 0.0 ! ! D129 D(24,34,93,41) -18.4755 -DE/DX = 0.0 ! ! D130 D(24,34,93,59) -101.7512 -DE/DX = 0.0 ! ! D131 D(24,34,93,63) -72.1341 -DE/DX = 0.0 ! ! D132 D(46,34,93,32) 151.0864 -DE/DX = 0.0 ! ! D133 D(46,34,93,41) 108.6599 -DE/DX = 0.0 ! ! D134 D(46,34,93,59) 25.3842 -DE/DX = 0.0 ! ! D135 D(46,34,93,63) 55.0012 -DE/DX = 0.0 ! ! D136 D(23,39,40,89) 179.7484 -DE/DX = 0.0 ! ! D137 D(41,39,40,89) -3.2492 -DE/DX = 0.0 ! ! D138 D(23,39,41,93) -6.376 -DE/DX = 0.0 ! ! D139 D(40,39,41,93) 177.0292 -DE/DX = 0.0 ! ! D140 D(39,40,89,90) 58.7695 -DE/DX = 0.0 ! ! D141 D(39,40,89,91) 178.2363 -DE/DX = 0.0 ! ! D142 D(39,40,89,92) -62.3816 -DE/DX = 0.0 ! ! D143 D(39,41,93,32) -32.3608 -DE/DX = 0.0 ! ! D144 D(39,41,93,34) -3.9038 -DE/DX = 0.0 ! ! D145 D(39,41,93,59) 72.3802 -DE/DX = 0.0 ! ! D146 D(39,41,93,63) 81.7923 -DE/DX = 0.0 ! ! D147 D(47,42,46,34) 165.2958 -DE/DX = 0.0 ! ! D148 D(47,42,46,45) 48.2308 -DE/DX = 0.0 ! ! D149 D(47,42,46,50) -72.754 -DE/DX = 0.0 ! ! D150 D(52,42,46,34) 45.861 -DE/DX = 0.0 ! ! D151 D(52,42,46,45) -71.204 -DE/DX = 0.0 ! ! D152 D(52,42,46,50) 167.8111 -DE/DX = 0.0 ! ! D153 D(58,42,46,34) -78.5772 -DE/DX = 0.0 ! ! D154 D(58,42,46,45) 164.3578 -DE/DX = 0.0 ! ! D155 D(58,42,46,50) 43.3729 -DE/DX = 0.0 ! ! D156 D(46,42,52,43) 43.2992 -DE/DX = 0.0 ! ! D157 D(47,42,52,43) -74.9808 -DE/DX = 0.0 ! ! D158 D(58,42,52,43) 168.8409 -DE/DX = 0.0 ! ! D159 D(46,42,58,59) 118.6034 -DE/DX = 0.0 ! ! D160 D(46,42,58,60) -63.6577 -DE/DX = 0.0 ! ! D161 D(47,42,58,59) -123.6458 -DE/DX = 0.0 ! ! D162 D(47,42,58,60) 54.0931 -DE/DX = 0.0 ! ! D163 D(52,42,58,59) -4.6697 -DE/DX = 0.0 ! ! D164 D(52,42,58,60) 173.0692 -DE/DX = 0.0 ! ! D165 D(51,43,44,45) 68.4155 -DE/DX = 0.0 ! ! D166 D(51,43,44,48) -51.3848 -DE/DX = 0.0 ! ! D167 D(51,43,44,54) -172.3342 -DE/DX = 0.0 ! ! D168 D(52,43,44,45) -52.1666 -DE/DX = 0.0 ! ! D169 D(52,43,44,48) -171.967 -DE/DX = 0.0 ! ! D170 D(52,43,44,54) 67.0837 -DE/DX = 0.0 ! ! D171 D(53,43,44,45) -170.8515 -DE/DX = 0.0 ! ! D172 D(53,43,44,48) 69.3481 -DE/DX = 0.0 ! ! D173 D(53,43,44,54) -51.6012 -DE/DX = 0.0 ! ! D174 D(44,43,52,42) 18.0731 -DE/DX = 0.0 ! ! D175 D(51,43,52,42) -103.2571 -DE/DX = 0.0 ! ! D176 D(53,43,52,42) 137.1773 -DE/DX = 0.0 ! ! D177 D(44,43,53,69) -141.1823 -DE/DX = 0.0 ! ! D178 D(51,43,53,69) -21.0192 -DE/DX = 0.0 ! ! D179 D(52,43,53,69) 97.1243 -DE/DX = 0.0 ! ! D180 D(43,44,45,46) 21.9231 -DE/DX = 0.0 ! ! D181 D(43,44,45,49) 138.807 -DE/DX = 0.0 ! ! D182 D(43,44,45,56) -100.3009 -DE/DX = 0.0 ! ! D183 D(48,44,45,46) 140.045 -DE/DX = 0.0 ! ! D184 D(48,44,45,49) -103.0712 -DE/DX = 0.0 ! ! D185 D(48,44,45,56) 17.821 -DE/DX = 0.0 ! ! D186 D(54,44,45,46) -99.3035 -DE/DX = 0.0 ! ! D187 D(54,44,45,49) 17.5804 -DE/DX = 0.0 ! ! D188 D(54,44,45,56) 138.4725 -DE/DX = 0.0 ! ! D189 D(43,44,54,55) 47.5308 -DE/DX = 0.0 ! ! D190 D(45,44,54,55) 170.2438 -DE/DX = 0.0 ! ! D191 D(48,44,54,55) -70.4249 -DE/DX = 0.0 ! ! D192 D(44,45,46,34) -81.0206 -DE/DX = 0.0 ! ! D193 D(44,45,46,42) 35.3374 -DE/DX = 0.0 ! ! D194 D(44,45,46,50) 156.2348 -DE/DX = 0.0 ! ! D195 D(49,45,46,34) 162.9393 -DE/DX = 0.0 ! ! D196 D(49,45,46,42) -80.7028 -DE/DX = 0.0 ! ! D197 D(49,45,46,50) 40.1946 -DE/DX = 0.0 ! ! D198 D(56,45,46,34) 43.3455 -DE/DX = 0.0 ! ! D199 D(56,45,46,42) 159.7035 -DE/DX = 0.0 ! ! D200 D(56,45,46,50) -79.3991 -DE/DX = 0.0 ! ! D201 D(44,45,56,57) -68.5133 -DE/DX = 0.0 ! ! D202 D(46,45,56,57) 167.102 -DE/DX = 0.0 ! ! D203 D(49,45,56,57) 49.6139 -DE/DX = 0.0 ! ! D204 D(43,53,69,65) 143.3348 -DE/DX = 0.0 ! ! D205 D(43,53,69,68) -96.1616 -DE/DX = 0.0 ! ! D206 D(43,53,69,73) 25.035 -DE/DX = 0.0 ! ! D207 D(42,58,59,61) 174.8731 -DE/DX = 0.0 ! ! D208 D(42,58,59,93) -47.4258 -DE/DX = 0.0 ! ! D209 D(60,58,59,61) -2.7902 -DE/DX = 0.0 ! ! D210 D(60,58,59,93) 134.9109 -DE/DX = 0.0 ! ! D211 D(58,59,61,62) -53.1219 -DE/DX = 0.0 ! ! D212 D(58,59,61,63) 67.6876 -DE/DX = 0.0 ! ! D213 D(58,59,61,64) -172.6427 -DE/DX = 0.0 ! ! D214 D(93,59,61,62) 172.6476 -DE/DX = 0.0 ! ! D215 D(93,59,61,63) -66.5428 -DE/DX = 0.0 ! ! D216 D(93,59,61,64) 53.1269 -DE/DX = 0.0 ! ! D217 D(58,59,93,32) -33.3429 -DE/DX = 0.0 ! ! D218 D(58,59,93,34) -2.4417 -DE/DX = 0.0 ! ! D219 D(58,59,93,41) -93.3313 -DE/DX = 0.0 ! ! D220 D(58,59,93,63) -108.2357 -DE/DX = 0.0 ! ! D221 D(61,59,93,32) 102.5659 -DE/DX = 0.0 ! ! D222 D(61,59,93,34) 133.4672 -DE/DX = 0.0 ! ! D223 D(61,59,93,41) 42.5776 -DE/DX = 0.0 ! ! D224 D(61,59,93,63) 27.6731 -DE/DX = 0.0 ! ! D225 D(59,61,63,93) 37.7189 -DE/DX = 0.0 ! ! D226 D(62,61,63,93) 158.8089 -DE/DX = 0.0 ! ! D227 D(64,61,63,93) -78.5429 -DE/DX = 0.0 ! ! D228 D(61,63,93,32) -142.181 -DE/DX = 0.0 ! ! D229 D(61,63,93,34) -103.8689 -DE/DX = 0.0 ! ! D230 D(61,63,93,41) 164.1665 -DE/DX = 0.0 ! ! D231 D(61,63,93,59) -34.3133 -DE/DX = 0.0 ! ! D232 D(70,65,69,53) -174.6882 -DE/DX = 0.0 ! ! D233 D(70,65,69,68) 64.8525 -DE/DX = 0.0 ! ! D234 D(70,65,69,73) -56.4592 -DE/DX = 0.0 ! ! D235 D(75,65,69,53) 64.7841 -DE/DX = 0.0 ! ! D236 D(75,65,69,68) -55.6752 -DE/DX = 0.0 ! ! D237 D(75,65,69,73) -176.9869 -DE/DX = 0.0 ! ! D238 D(82,65,69,53) -57.8692 -DE/DX = 0.0 ! ! D239 D(82,65,69,68) -178.3285 -DE/DX = 0.0 ! ! D240 D(82,65,69,73) 60.3599 -DE/DX = 0.0 ! ! D241 D(69,65,75,66) 59.449 -DE/DX = 0.0 ! ! D242 D(70,65,75,66) -60.0345 -DE/DX = 0.0 ! ! D243 D(82,65,75,66) -177.2948 -DE/DX = 0.0 ! ! D244 D(69,65,82,83) 156.5343 -DE/DX = 0.0 ! ! D245 D(69,65,82,84) -26.2883 -DE/DX = 0.0 ! ! D246 D(70,65,82,83) -85.9914 -DE/DX = 0.0 ! ! D247 D(70,65,82,84) 91.1859 -DE/DX = 0.0 ! ! D248 D(75,65,82,83) 33.0244 -DE/DX = 0.0 ! ! D249 D(75,65,82,84) -149.7982 -DE/DX = 0.0 ! ! D250 D(74,66,67,68) 169.8401 -DE/DX = 0.0 ! ! D251 D(74,66,67,71) 51.8366 -DE/DX = 0.0 ! ! D252 D(74,66,67,78) -64.3105 -DE/DX = 0.0 ! ! D253 D(75,66,67,68) 53.3848 -DE/DX = 0.0 ! ! D254 D(75,66,67,71) -64.6187 -DE/DX = 0.0 ! ! D255 D(75,66,67,78) 179.2342 -DE/DX = 0.0 ! ! D256 D(76,66,67,68) -69.7521 -DE/DX = 0.0 ! ! D257 D(76,66,67,71) 172.2444 -DE/DX = 0.0 ! ! D258 D(76,66,67,78) 56.0973 -DE/DX = 0.0 ! ! D259 D(67,66,75,65) -58.5535 -DE/DX = 0.0 ! ! D260 D(74,66,75,65) -178.3349 -DE/DX = 0.0 ! ! D261 D(76,66,75,65) 60.7939 -DE/DX = 0.0 ! ! D262 D(67,66,76,77) -166.2814 -DE/DX = 0.0 ! ! D263 D(74,66,76,77) -46.4612 -DE/DX = 0.0 ! ! D264 D(75,66,76,77) 70.5829 -DE/DX = 0.0 ! ! D265 D(66,67,68,69) -50.5677 -DE/DX = 0.0 ! ! D266 D(66,67,68,72) 68.3243 -DE/DX = 0.0 ! ! D267 D(66,67,68,80) -174.8939 -DE/DX = 0.0 ! ! D268 D(71,67,68,69) 66.9153 -DE/DX = 0.0 ! ! D269 D(71,67,68,72) -174.1926 -DE/DX = 0.0 ! ! D270 D(71,67,68,80) -57.4108 -DE/DX = 0.0 ! ! D271 D(78,67,68,69) -175.0923 -DE/DX = 0.0 ! ! D272 D(78,67,68,72) -56.2003 -DE/DX = 0.0 ! ! D273 D(78,67,68,80) 60.5815 -DE/DX = 0.0 ! ! D274 D(66,67,78,79) -47.2092 -DE/DX = 0.0 ! ! D275 D(68,67,78,79) 76.9173 -DE/DX = 0.0 ! ! D276 D(71,67,78,79) -163.9988 -DE/DX = 0.0 ! ! D277 D(67,68,69,53) -66.7388 -DE/DX = 0.0 ! ! D278 D(67,68,69,65) 52.1413 -DE/DX = 0.0 ! ! D279 D(67,68,69,73) 172.7925 -DE/DX = 0.0 ! ! D280 D(72,68,69,53) 174.0255 -DE/DX = 0.0 ! ! D281 D(72,68,69,65) -67.0944 -DE/DX = 0.0 ! ! D282 D(72,68,69,73) 53.5569 -DE/DX = 0.0 ! ! D283 D(80,68,69,53) 58.3141 -DE/DX = 0.0 ! ! D284 D(80,68,69,65) 177.1941 -DE/DX = 0.0 ! ! D285 D(80,68,69,73) -62.1546 -DE/DX = 0.0 ! ! D286 D(67,68,80,81) 57.6949 -DE/DX = 0.0 ! ! D287 D(69,68,80,81) -66.3492 -DE/DX = 0.0 ! ! D288 D(72,68,80,81) 176.3493 -DE/DX = 0.0 ! ! D289 D(65,82,83,85) 177.4889 -DE/DX = 0.0 ! ! D290 D(84,82,83,85) 0.3878 -DE/DX = 0.0 ! ! D291 D(82,83,85,86) 61.3817 -DE/DX = 0.0 ! ! D292 D(82,83,85,87) -179.183 -DE/DX = 0.0 ! ! D293 D(82,83,85,88) -59.4786 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 22 0.517 Angstoms. Leave Link 103 at Thu Oct 23 16:07:32 2014, MaxMem= 1048576000 cpu: 3.1 (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 -3.576728 -0.524036 1.773390 2 6 0 -4.420867 -0.907917 -0.445329 3 6 0 -5.773163 -1.191046 0.209945 4 6 0 -5.554527 -2.001717 1.489345 5 6 0 -4.461207 -1.374820 2.317848 6 1 0 -6.360196 -1.796828 -0.492615 7 1 0 -6.495827 -1.993371 2.056087 8 1 0 -4.387731 -1.624894 3.370240 9 1 0 -3.937304 -1.851243 -0.705417 10 8 0 -3.550322 -0.176907 0.456984 11 8 0 -4.640325 -0.082758 -1.540295 12 8 0 -6.430514 0.009524 0.564116 13 1 0 -6.498748 0.536777 -0.248996 14 8 0 -5.224823 -3.325181 1.059695 15 1 0 -5.096973 -3.882450 1.843416 16 6 0 -2.421974 0.105071 2.499053 17 8 0 -2.537365 0.479839 3.775460 18 8 0 -1.347941 0.258632 1.938940 19 6 0 -3.789415 0.749006 4.443783 20 1 0 -4.053258 -0.097963 5.081475 21 1 0 -3.603383 1.625410 5.066314 22 1 0 -4.591176 0.949231 3.731628 23 6 0 -2.723541 1.037802 -2.743155 24 6 0 -1.232620 -0.584303 -1.768063 25 6 0 -1.910090 -1.827383 -2.386571 26 6 0 -3.183349 -1.399710 -3.153403 27 6 0 -3.827485 -0.073904 -2.724003 28 1 0 -2.754338 1.495351 -3.738086 29 1 0 -2.183609 -2.493011 -1.555722 30 1 0 -2.824125 -1.206178 -4.176463 31 1 0 -4.557271 0.187553 -3.492328 32 1 0 -1.692252 -0.398343 -0.792528 33 8 0 -1.394941 0.561026 -2.604640 34 8 0 0.135404 -0.702470 -1.481332 35 8 0 -1.133369 -2.536261 -3.332353 36 1 0 -0.400089 -2.976246 -2.851713 37 8 0 -4.182776 -2.398848 -3.150501 38 1 0 -3.796935 -3.189428 -3.562906 39 6 0 -2.989597 2.167440 -1.738535 40 8 0 -4.135759 2.782719 -2.014679 41 8 0 -2.226911 2.493045 -0.847179 42 6 0 2.019570 0.429904 -2.480754 43 6 0 2.818189 -0.564454 -0.393930 44 6 0 3.130796 -1.747147 -1.317807 45 6 0 1.991265 -2.030469 -2.331028 46 6 0 1.090791 -0.795622 -2.556760 47 1 0 2.893682 0.233580 -3.115002 48 1 0 3.265538 -2.623631 -0.667020 49 1 0 2.484811 -2.255239 -3.285689 50 1 0 0.587280 -0.846163 -3.521113 51 1 0 1.998910 -0.831967 0.283051 52 8 0 2.434428 0.619657 -1.126833 53 8 0 3.972009 -0.256862 0.329697 54 8 0 4.299408 -1.482235 -2.077074 55 1 0 4.971896 -1.152528 -1.455449 56 8 0 1.165244 -3.120088 -1.921461 57 1 0 1.686852 -3.937053 -1.977630 58 6 0 1.388157 1.696526 -3.048028 59 8 0 1.256240 2.694462 -2.146006 60 8 0 1.084395 1.783984 -4.212243 61 6 0 0.766849 3.944712 -2.690113 62 1 0 1.381301 4.249215 -3.538754 63 1 0 -0.270468 3.831132 -3.011540 64 1 0 0.845920 4.665822 -1.876765 65 6 0 4.997256 -0.465071 2.488574 66 6 0 6.275340 1.522262 2.248954 67 6 0 5.156091 2.249777 1.480923 68 6 0 3.785571 1.650221 1.850281 69 6 0 3.814797 0.117342 1.711919 70 1 0 4.832716 -0.264525 3.559004 71 1 0 5.328598 2.087716 0.411281 72 1 0 3.558501 1.898294 2.892412 73 1 0 2.884288 -0.315953 2.095835 74 1 0 7.255647 1.816465 1.861161 75 8 0 6.226718 0.118251 2.073883 76 8 0 6.125009 1.903267 3.602650 77 1 0 6.926533 1.649992 4.088270 78 8 0 5.226495 3.641402 1.693202 79 1 0 5.332299 3.768940 2.651989 80 8 0 2.726828 2.210991 1.078853 81 1 0 2.938739 2.052658 0.138455 82 6 0 5.062119 -1.984954 2.325527 83 8 0 6.287313 -2.463754 2.537313 84 8 0 4.081965 -2.661655 2.084418 85 6 0 6.422765 -3.898569 2.458269 86 1 0 6.156668 -4.248895 1.458122 87 1 0 7.471887 -4.100200 2.670390 88 1 0 5.776527 -4.381853 3.194679 89 6 0 -4.517524 3.869646 -1.141897 90 1 0 -3.748170 4.644827 -1.144153 91 1 0 -5.451205 4.252670 -1.551010 92 1 0 -4.663279 3.495878 -0.125826 93 19 0 0.103125 1.711506 0.307432 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0768497 0.0336830 0.0324125 Leave Link 202 at Thu Oct 23 16:07:32 2014, MaxMem= 1048576000 cpu: 0.0 (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 -- -129.83009 -19.29965 -19.29827 -19.29700 -19.28150 Alpha occ. eigenvalues -- -19.27699 -19.27203 -19.27070 -19.27046 -19.26745 Alpha occ. eigenvalues -- -19.26728 -19.26429 -19.25222 -19.25134 -19.24878 Alpha occ. eigenvalues -- -19.24532 -19.24531 -19.24294 -19.23938 -19.23745 Alpha occ. eigenvalues -- -19.23318 -19.23303 -19.22999 -19.22273 -19.22135 Alpha occ. eigenvalues -- -13.26594 -10.60783 -10.60748 -10.60726 -10.43163 Alpha occ. eigenvalues -- -10.42544 -10.41422 -10.40252 -10.39174 -10.38591 Alpha occ. eigenvalues -- -10.38508 -10.37284 -10.36012 -10.35984 -10.35537 Alpha occ. eigenvalues -- -10.35444 -10.35067 -10.34910 -10.34300 -10.34154 Alpha occ. eigenvalues -- -10.33954 -10.33829 -10.33818 -10.33561 -10.33497 Alpha occ. eigenvalues -- -10.33199 -10.33080 -10.32950 -10.32608 -10.32021 Alpha occ. eigenvalues -- -10.31515 -10.29134 -1.43485 -1.21336 -1.20786 Alpha occ. eigenvalues -- -1.20412 -1.19149 -1.18862 -1.18554 -1.17828 Alpha occ. eigenvalues -- -1.16270 -1.14423 -1.13809 -1.13000 -1.12442 Alpha occ. eigenvalues -- -1.12134 -1.11951 -1.11734 -1.11479 -1.11445 Alpha occ. eigenvalues -- -1.11387 -1.11206 -1.10299 -1.10209 -1.09927 Alpha occ. eigenvalues -- -1.09854 -1.08961 -0.90862 -0.90129 -0.89393 Alpha occ. eigenvalues -- -0.89110 -0.86459 -0.86104 -0.85895 -0.85517 Alpha occ. eigenvalues -- -0.83160 -0.82767 -0.81821 -0.80658 -0.80324 Alpha occ. eigenvalues -- -0.80161 -0.80065 -0.78038 -0.77133 -0.76685 Alpha occ. eigenvalues -- -0.75540 -0.74732 -0.74691 -0.73277 -0.72339 Alpha occ. eigenvalues -- -0.69105 -0.68559 -0.68018 -0.67831 -0.66995 Alpha occ. eigenvalues -- -0.66165 -0.65855 -0.65473 -0.65236 -0.64521 Alpha occ. eigenvalues -- -0.64122 -0.63605 -0.63372 -0.63162 -0.62485 Alpha occ. eigenvalues -- -0.62132 -0.61081 -0.60927 -0.60471 -0.60331 Alpha occ. eigenvalues -- -0.59791 -0.59172 -0.58919 -0.58765 -0.58442 Alpha occ. eigenvalues -- -0.58227 -0.58129 -0.57985 -0.57592 -0.57172 Alpha occ. eigenvalues -- -0.57116 -0.56963 -0.56643 -0.56608 -0.56034 Alpha occ. eigenvalues -- -0.55430 -0.55204 -0.55074 -0.54968 -0.54789 Alpha occ. eigenvalues -- -0.54284 -0.54081 -0.53556 -0.52700 -0.52429 Alpha occ. eigenvalues -- -0.52221 -0.51981 -0.51710 -0.51491 -0.51326 Alpha occ. eigenvalues -- -0.51182 -0.50653 -0.49801 -0.49378 -0.49213 Alpha occ. eigenvalues -- -0.48498 -0.48117 -0.48023 -0.47796 -0.47353 Alpha occ. eigenvalues -- -0.46894 -0.46767 -0.46428 -0.46065 -0.45834 Alpha occ. eigenvalues -- -0.45743 -0.45653 -0.45166 -0.44949 -0.44820 Alpha occ. eigenvalues -- -0.44530 -0.44215 -0.43781 -0.43547 -0.43364 Alpha occ. eigenvalues -- -0.43183 -0.41707 -0.41498 -0.41252 -0.40922 Alpha occ. eigenvalues -- -0.40553 -0.40420 -0.40301 -0.40122 -0.39884 Alpha occ. eigenvalues -- -0.39538 -0.39442 -0.38797 -0.38685 -0.38554 Alpha occ. eigenvalues -- -0.38452 -0.38323 -0.37937 -0.37530 -0.37170 Alpha occ. eigenvalues -- -0.36791 -0.36543 -0.36172 -0.35792 -0.35783 Alpha occ. eigenvalues -- -0.34910 -0.33830 -0.33460 -0.33091 Alpha virt. eigenvalues -- -0.14027 -0.09954 -0.08787 -0.08708 -0.08001 Alpha virt. eigenvalues -- -0.07250 -0.06469 -0.06186 -0.04454 -0.03687 Alpha virt. eigenvalues -- -0.02845 -0.01808 -0.01382 -0.01132 -0.00745 Alpha virt. eigenvalues -- -0.00371 -0.00151 0.00168 0.00682 0.00929 Alpha virt. eigenvalues -- 0.01172 0.01569 0.01857 0.02153 0.02446 Alpha virt. eigenvalues -- 0.02971 0.03167 0.03520 0.03657 0.03898 Alpha virt. eigenvalues -- 0.04200 0.04522 0.04731 0.04906 0.05374 Alpha virt. eigenvalues -- 0.05583 0.05676 0.06085 0.06148 0.06584 Alpha virt. eigenvalues -- 0.06737 0.06916 0.07075 0.07177 0.07441 Alpha virt. eigenvalues -- 0.07708 0.07951 0.08015 0.08112 0.08176 Alpha virt. eigenvalues -- 0.08432 0.08757 0.08943 0.09292 0.09558 Alpha virt. eigenvalues -- 0.09822 0.09926 0.10091 0.10380 0.10592 Alpha virt. eigenvalues -- 0.10777 0.11065 0.11277 0.11724 0.12029 Alpha virt. eigenvalues -- 0.12178 0.12446 0.12545 0.13024 0.13237 Alpha virt. eigenvalues -- 0.13448 0.13620 0.13984 0.14760 0.14998 Alpha virt. eigenvalues -- 0.15405 0.15838 0.16355 0.16524 0.16847 Alpha virt. eigenvalues -- 0.17195 0.17738 0.18167 0.18416 0.18598 Alpha virt. eigenvalues -- 0.18938 0.19704 0.19876 0.20205 0.20653 Alpha virt. eigenvalues -- 0.21309 0.21488 0.22055 0.22352 0.23031 Alpha virt. eigenvalues -- 0.23127 0.24015 0.24537 0.25089 0.25397 Alpha virt. eigenvalues -- 0.26022 0.26202 0.27087 0.27433 0.28115 Alpha virt. eigenvalues -- 0.28412 0.28979 0.29926 0.31876 0.32322 Alpha virt. eigenvalues -- 0.33598 0.34008 0.34766 0.39088 0.40430 Alpha virt. eigenvalues -- 0.40846 0.42236 0.42488 0.42833 0.42896 Alpha virt. eigenvalues -- 0.43075 0.43686 0.43729 0.44087 0.44411 Alpha virt. eigenvalues -- 0.44968 0.45343 0.45362 0.45784 0.45911 Alpha virt. eigenvalues -- 0.46324 0.46632 0.46916 0.47539 0.47833 Alpha virt. eigenvalues -- 0.48113 0.48367 0.48619 0.49147 0.49154 Alpha virt. eigenvalues -- 0.49254 0.49355 0.49745 0.49984 0.50446 Alpha virt. eigenvalues -- 0.50548 0.50912 0.51088 0.51820 0.52173 Alpha virt. eigenvalues -- 0.52496 0.52735 0.52941 0.53397 0.53620 Alpha virt. eigenvalues -- 0.54207 0.54558 0.54669 0.55227 0.55619 Alpha virt. eigenvalues -- 0.55843 0.56334 0.56684 0.57300 0.57620 Alpha virt. eigenvalues -- 0.58419 0.58731 0.59557 0.60262 0.60704 Alpha virt. eigenvalues -- 0.60983 0.61620 0.62083 0.62418 0.62708 Alpha virt. eigenvalues -- 0.63278 0.63635 0.63659 0.63946 0.64365 Alpha virt. eigenvalues -- 0.64587 0.64846 0.65387 0.65980 0.66899 Alpha virt. eigenvalues -- 0.67312 0.67740 0.68665 0.69050 0.69272 Alpha virt. eigenvalues -- 0.70324 0.70798 0.71096 0.72118 0.72632 Alpha virt. eigenvalues -- 0.72894 0.73044 0.73170 0.73697 0.74139 Alpha virt. eigenvalues -- 0.74464 0.74841 0.75188 0.75346 0.75566 Alpha virt. eigenvalues -- 0.76009 0.76442 0.76584 0.77008 0.77136 Alpha virt. eigenvalues -- 0.77328 0.77622 0.77717 0.77918 0.78134 Alpha virt. eigenvalues -- 0.78700 0.78749 0.78841 0.79293 0.79714 Alpha virt. eigenvalues -- 0.79893 0.80304 0.80756 0.81034 0.81176 Alpha virt. eigenvalues -- 0.82057 0.82199 0.82696 0.82941 0.83304 Alpha virt. eigenvalues -- 0.83624 0.83750 0.84112 0.84359 0.84558 Alpha virt. eigenvalues -- 0.85022 0.85499 0.86279 0.86365 0.86758 Alpha virt. eigenvalues -- 0.86846 0.87632 0.87909 0.88136 0.88556 Alpha virt. eigenvalues -- 0.88861 0.89430 0.89641 0.89970 0.90308 Alpha virt. eigenvalues -- 0.90797 0.90985 0.91755 0.91904 0.92350 Alpha virt. eigenvalues -- 0.93030 0.93320 0.93645 0.94763 0.94940 Alpha virt. eigenvalues -- 0.95501 0.95809 0.95980 0.96326 0.96856 Alpha virt. eigenvalues -- 0.96936 0.97754 0.98086 0.98414 0.98740 Alpha virt. eigenvalues -- 0.99067 0.99893 1.00376 1.00792 1.01344 Alpha virt. eigenvalues -- 1.01921 1.02178 1.02655 1.02912 1.03481 Alpha virt. eigenvalues -- 1.04427 1.04582 1.05203 1.06011 1.06495 Alpha virt. eigenvalues -- 1.07443 1.07694 1.08002 1.08493 1.08783 Alpha virt. eigenvalues -- 1.09102 1.09988 1.10461 1.11454 1.11572 Alpha virt. eigenvalues -- 1.12030 1.12469 1.12959 1.13986 1.14241 Alpha virt. eigenvalues -- 1.15823 1.15958 1.16897 1.17012 1.17768 Alpha virt. eigenvalues -- 1.18295 1.19105 1.19412 1.19713 1.20442 Alpha virt. eigenvalues -- 1.20564 1.20954 1.22203 1.22743 1.23133 Alpha virt. eigenvalues -- 1.24107 1.25304 1.25378 1.25994 1.26700 Alpha virt. eigenvalues -- 1.27233 1.27683 1.28154 1.28765 1.29323 Alpha virt. eigenvalues -- 1.29619 1.30083 1.31264 1.31736 1.31797 Alpha virt. eigenvalues -- 1.32639 1.33002 1.33831 1.34286 1.35359 Alpha virt. eigenvalues -- 1.35590 1.36379 1.37012 1.37142 1.37796 Alpha virt. eigenvalues -- 1.38852 1.39349 1.39648 1.40607 1.41018 Alpha virt. eigenvalues -- 1.42596 1.42898 1.43381 1.43833 1.44139 Alpha virt. eigenvalues -- 1.44258 1.44693 1.45678 1.46847 1.47227 Alpha virt. eigenvalues -- 1.47676 1.48300 1.49286 1.49996 1.50231 Alpha virt. eigenvalues -- 1.51140 1.51778 1.51862 1.52045 1.52326 Alpha virt. eigenvalues -- 1.52526 1.53199 1.53756 1.54595 1.54954 Alpha virt. eigenvalues -- 1.55899 1.56138 1.56695 1.57449 1.58018 Alpha virt. eigenvalues -- 1.58487 1.58622 1.59031 1.59107 1.59949 Alpha virt. eigenvalues -- 1.60294 1.60691 1.60899 1.61612 1.62131 Alpha virt. eigenvalues -- 1.62614 1.63053 1.64059 1.64330 1.65209 Alpha virt. eigenvalues -- 1.65679 1.66106 1.66304 1.66570 1.66944 Alpha virt. eigenvalues -- 1.67604 1.67929 1.68298 1.68734 1.69328 Alpha virt. eigenvalues -- 1.69999 1.70326 1.70634 1.71483 1.71677 Alpha virt. eigenvalues -- 1.72314 1.72454 1.72867 1.73446 1.74007 Alpha virt. eigenvalues -- 1.74289 1.74699 1.75039 1.75271 1.75910 Alpha virt. eigenvalues -- 1.76273 1.76543 1.76678 1.77134 1.77539 Alpha virt. eigenvalues -- 1.78566 1.79135 1.79589 1.79969 1.80411 Alpha virt. eigenvalues -- 1.80632 1.81245 1.81569 1.82415 1.83147 Alpha virt. eigenvalues -- 1.83487 1.83828 1.84180 1.84652 1.84829 Alpha virt. eigenvalues -- 1.85797 1.86023 1.86262 1.86963 1.87104 Alpha virt. eigenvalues -- 1.87576 1.88922 1.89181 1.89651 1.89857 Alpha virt. eigenvalues -- 1.90074 1.90368 1.90965 1.91417 1.91818 Alpha virt. eigenvalues -- 1.92101 1.92657 1.93171 1.93617 1.93850 Alpha virt. eigenvalues -- 1.93972 1.94759 1.95892 1.96062 1.96517 Alpha virt. eigenvalues -- 1.97216 1.97516 1.98125 1.98587 1.99391 Alpha virt. eigenvalues -- 1.99826 2.00344 2.00758 2.01228 2.01532 Alpha virt. eigenvalues -- 2.01745 2.02404 2.02535 2.02645 2.03322 Alpha virt. eigenvalues -- 2.03535 2.04325 2.04479 2.04609 2.05075 Alpha virt. eigenvalues -- 2.06069 2.06479 2.06549 2.07116 2.07657 Alpha virt. eigenvalues -- 2.08421 2.09660 2.10419 2.10762 2.11036 Alpha virt. eigenvalues -- 2.11686 2.12760 2.13007 2.13208 2.13656 Alpha virt. eigenvalues -- 2.14023 2.14929 2.15301 2.16670 2.17164 Alpha virt. eigenvalues -- 2.17939 2.18308 2.18578 2.18964 2.19497 Alpha virt. eigenvalues -- 2.20010 2.20198 2.21167 2.21531 2.21787 Alpha virt. eigenvalues -- 2.21912 2.23419 2.23721 2.24343 2.25073 Alpha virt. eigenvalues -- 2.26105 2.26254 2.26966 2.27030 2.27297 Alpha virt. eigenvalues -- 2.27853 2.29678 2.30022 2.31232 2.31836 Alpha virt. eigenvalues -- 2.32474 2.33074 2.33850 2.34572 2.35280 Alpha virt. eigenvalues -- 2.37096 2.37561 2.38613 2.39027 2.39255 Alpha virt. eigenvalues -- 2.39560 2.39905 2.40222 2.40355 2.41447 Alpha virt. eigenvalues -- 2.42566 2.43663 2.44144 2.44775 2.45630 Alpha virt. eigenvalues -- 2.45941 2.46145 2.46731 2.46933 2.47470 Alpha virt. eigenvalues -- 2.48059 2.48894 2.50316 2.50680 2.51692 Alpha virt. eigenvalues -- 2.52029 2.52522 2.53223 2.53637 2.54731 Alpha virt. eigenvalues -- 2.55416 2.56102 2.56895 2.57513 2.58196 Alpha virt. eigenvalues -- 2.58807 2.60094 2.60247 2.61429 2.61922 Alpha virt. eigenvalues -- 2.62177 2.62874 2.62967 2.63770 2.64544 Alpha virt. eigenvalues -- 2.65859 2.65999 2.69572 2.70009 2.70515 Alpha virt. eigenvalues -- 2.70948 2.72347 2.72834 2.74761 2.75086 Alpha virt. eigenvalues -- 2.76920 2.77797 2.79503 2.80375 2.81158 Alpha virt. eigenvalues -- 2.81721 2.82676 2.84476 2.85127 2.85383 Alpha virt. eigenvalues -- 2.85880 2.86941 2.87498 2.89389 2.89909 Alpha virt. eigenvalues -- 2.90260 2.90531 2.91215 2.91838 2.92727 Alpha virt. eigenvalues -- 2.93404 2.93947 2.95279 2.96672 2.98368 Alpha virt. eigenvalues -- 2.99794 3.00175 3.01028 3.02221 3.02661 Alpha virt. eigenvalues -- 3.04517 3.07496 3.08749 3.10474 3.11038 Alpha virt. eigenvalues -- 3.12084 3.16311 3.63619 3.71438 3.73184 Alpha virt. eigenvalues -- 3.75816 3.76456 3.78646 3.83053 3.85002 Alpha virt. eigenvalues -- 3.85219 3.88655 3.91212 3.93235 3.94993 Alpha virt. eigenvalues -- 3.96794 3.99605 4.00454 4.01599 4.05752 Alpha virt. eigenvalues -- 4.05944 4.09104 4.14997 4.16153 4.16853 Alpha virt. eigenvalues -- 4.17282 4.17901 4.19937 4.21067 4.21448 Alpha virt. eigenvalues -- 4.22918 4.25158 4.26043 4.29145 4.31052 Alpha virt. eigenvalues -- 4.31710 4.35699 4.40084 4.41916 4.42220 Alpha virt. eigenvalues -- 4.44998 4.46948 4.49217 4.52288 4.53137 Alpha virt. eigenvalues -- 4.54898 4.59070 4.60328 4.60970 4.64844 Alpha virt. eigenvalues -- 4.65791 4.66333 4.77505 4.90592 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.328445 2 C 0.353432 3 C 0.070690 4 C 0.081510 5 C -0.200514 6 H 0.177204 7 H 0.165749 8 H 0.160386 9 H 0.185542 10 O -0.533455 11 O -0.527392 12 O -0.633154 13 H 0.415876 14 O -0.619168 15 H 0.404189 16 C 0.591771 17 O -0.428031 18 O -0.489268 19 C -0.245798 20 H 0.182966 21 H 0.198494 22 H 0.193625 23 C 0.013944 24 C 0.311643 25 C 0.082227 26 C 0.091271 27 C 0.104398 28 H 0.206285 29 H 0.154171 30 H 0.175765 31 H 0.189513 32 H 0.182674 33 O -0.504913 34 O -0.525116 35 O -0.671148 36 H 0.441295 37 O -0.624359 38 H 0.417980 39 C 0.673925 40 O -0.433106 41 O -0.514667 42 C 0.051379 43 C 0.371827 44 C 0.048997 45 C 0.127153 46 C 0.029014 47 H 0.216049 48 H 0.171679 49 H 0.186308 50 H 0.222208 51 H 0.169581 52 O -0.566920 53 O -0.520539 54 O -0.636156 55 H 0.424502 56 O -0.640537 57 H 0.423610 58 C 0.646778 59 O -0.474794 60 O -0.458283 61 C -0.241032 62 H 0.203567 63 H 0.186432 64 H 0.186960 65 C 0.023940 66 C 0.285526 67 C 0.101914 68 C 0.104067 69 C 0.085873 70 H 0.184619 71 H 0.162242 72 H 0.167141 73 H 0.171652 74 H 0.166391 75 O -0.479135 76 O -0.629097 77 H 0.420520 78 O -0.615751 79 H 0.409839 80 O -0.664120 81 H 0.441881 82 C 0.640324 83 O -0.430229 84 O -0.492216 85 C -0.227429 86 H 0.174502 87 H 0.186330 88 H 0.181895 89 C -0.240945 90 H 0.189124 91 H 0.193655 92 H 0.190855 93 K 0.563968 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328445 2 C 0.538974 3 C 0.247894 4 C 0.247258 5 C -0.040128 10 O -0.533455 11 O -0.527392 12 O -0.217278 14 O -0.214979 16 C 0.591771 17 O -0.428031 18 O -0.489268 19 C 0.329287 23 C 0.220229 24 C 0.494316 25 C 0.236398 26 C 0.267036 27 C 0.293911 33 O -0.504913 34 O -0.525116 35 O -0.229853 37 O -0.206379 39 C 0.673925 40 O -0.433106 41 O -0.514667 42 C 0.267428 43 C 0.541408 44 C 0.220675 45 C 0.313461 46 C 0.251221 52 O -0.566920 53 O -0.520539 54 O -0.211654 56 O -0.216927 58 C 0.646778 59 O -0.474794 60 O -0.458283 61 C 0.335928 65 C 0.208559 66 C 0.451917 67 C 0.264157 68 C 0.271208 69 C 0.257526 75 O -0.479135 76 O -0.208577 78 O -0.205911 80 O -0.222239 82 C 0.640324 83 O -0.430229 84 O -0.492216 85 C 0.315298 89 C 0.332689 93 K 0.563968 Electronic spatial extent (au): = 36149.2445 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9310 Y= 0.0363 Z= 4.3936 Tot= 4.4913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -203.1392 YY= -252.0001 ZZ= -260.2279 XY= -21.3712 XZ= 13.1771 YZ= -4.1419 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 35.3165 YY= -13.5444 ZZ= -21.7722 XY= -21.3712 XZ= 13.1771 YZ= -4.1419 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 119.7305 YYY= -81.0576 ZZZ= 309.8533 XYY= -58.1201 XXY= -43.8931 XXZ= 307.6023 XZZ= -62.2027 YZZ= -23.2305 YYZ= 18.4314 XYZ= 50.4229 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23689.6710 YYYY= -6277.7787 ZZZZ= -8982.4005 XXXY= -694.8757 XXXZ= -658.4279 YYYX= -842.9220 YYYZ= -43.1159 ZZZX= -1727.7579 ZZZY= 320.9036 XXYY= -4734.5031 XXZZ= -4678.3733 YYZZ= -2373.3667 XXYZ= -202.3528 YYXZ= -528.8794 ZZXY= 73.9219 N-N= 9.235157221663D+03 E-N=-2.664277360253D+04 KE= 3.470076320923D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Oct 23 16:07:33 2014, MaxMem= 1048576000 cpu: 4.9 (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\\input0817.dat, no previous checkpoint file, 21/10/2014\\1,1\C,-3.5767280402,-0.5240357067,1.77339 03979\C,-4.4208670517,-0.907916574,-0.4453287036\C,-5.7731625209,-1.19 10456128,0.2099447081\C,-5.5545266928,-2.0017165599,1.4893453778\C,-4. 4612070126,-1.3748202986,2.3178479405\H,-6.3601957006,-1.796828329,-0. 4926151089\H,-6.4958266446,-1.9933709924,2.0560867878\H,-4.3877309619, -1.6248937795,3.3702401724\H,-3.9373036242,-1.8512434808,-0.7054171323 \O,-3.5503215762,-0.1769070185,0.4569843647\O,-4.640325017,-0.08275799 45,-1.5402954471\O,-6.4305137099,0.0095236013,0.5641158769\H,-6.498747 5861,0.5367771096,-0.2489955771\O,-5.2248227112,-3.3251814527,1.059694 9308\H,-5.0969730804,-3.8824503975,1.8434163056\C,-2.4219744038,0.1050 707332,2.4990527959\O,-2.5373651352,0.4798386919,3.7754595281\O,-1.347 9413436,0.2586321853,1.9389396054\C,-3.7894152166,0.7490056073,4.44378 3324\H,-4.0532580273,-0.0979632471,5.0814749179\H,-3.6033832867,1.6254 099263,5.0663136378\H,-4.5911759984,0.9492312165,3.7316275057\C,-2.723 5409878,1.0378024523,-2.7431546434\C,-1.2326196243,-0.5843026584,-1.76 80634715\C,-1.9100901101,-1.8273833702,-2.3865705408\C,-3.1833485057,- 1.399710368,-3.1534031899\C,-3.8274854319,-0.0739041134,-2.7240033882\ H,-2.7543381615,1.4953510927,-3.7380860652\H,-2.1836086974,-2.49301101 87,-1.5557217009\H,-2.8241254194,-1.2061783989,-4.1764627286\H,-4.5572 710743,0.1875531411,-3.4923277041\H,-1.6922521813,-0.3983425492,-0.792 527597\O,-1.3949405878,0.5610256881,-2.6046401201\O,0.1354038156,-0.70 24700287,-1.4813315704\O,-1.1333687747,-2.5362613402,-3.3323528373\H,- 0.4000886592,-2.9762457462,-2.8517125719\O,-4.1827756237,-2.3988477041 ,-3.1505006931\H,-3.7969345074,-3.1894283365,-3.5629055098\C,-2.989596 6713,2.1674404466,-1.7385352105\O,-4.1357587463,2.7827185156,-2.014678 5342\O,-2.2269105175,2.4930450868,-0.8471790593\C,2.0195701685,0.42990 3906,-2.4807538598\C,2.8181892413,-0.5644543953,-0.3939296627\C,3.1307 956302,-1.747146925,-1.3178072247\C,1.9912647105,-2.0304687671,-2.3310 275014\C,1.0907911671,-0.7956221268,-2.5567595073\H,2.8936823343,0.233 5802064,-3.1150016133\H,3.2655383731,-2.6236311423,-0.6670201584\H,2.4 848110878,-2.2552390025,-3.2856886714\H,0.5872799476,-0.8461631557,-3. 5211132516\H,1.9989099111,-0.8319670866,0.2830514867\O,2.4344276662,0. 6196571439,-1.1268332999\O,3.972008797,-0.2568619017,0.3296969336\O,4. 2994081709,-1.482234618,-2.0770739164\H,4.9718960299,-1.1525280802,-1. 4554493671\O,1.1652438816,-3.1200876924,-1.9214612541\H,1.6868522481,- 3.9370528627,-1.9776299748\C,1.3881574743,1.6965260703,-3.0480279692\O ,1.2562398954,2.6944622013,-2.1460060173\O,1.0843948158,1.7839835607,- 4.2122428557\C,0.7668485568,3.9447118491,-2.690113436\H,1.3813007469,4 .2492151728,-3.5387535042\H,-0.2704681109,3.8311317434,-3.0115395126\H ,0.8459201974,4.6658223404,-1.8767652315\C,4.9972557433,-0.4650710718, 2.4885742836\C,6.275339568,1.5222615634,2.248953867\C,5.1560905595,2.2 497769812,1.4809228749\C,3.7855705921,1.6502207033,1.8502814018\C,3.81 47971259,0.1173419174,1.7119191512\H,4.832715972,-0.264525064,3.559003 8987\H,5.3285980604,2.0877159184,0.4112808587\H,3.5585010712,1.8982938 362,2.8924122277\H,2.8842881245,-0.3159532083,2.0958345739\H,7.2556467 053,1.8164646129,1.8611612353\O,6.2267175327,0.1182511047,2.0738831217 \O,6.1250094501,1.9032674732,3.602649759\H,6.9265329911,1.6499920989,4 .0882699666\O,5.2264954461,3.6414024759,1.6932024035\H,5.3322994424,3. 7689400887,2.6519888558\O,2.7268276112,2.2109907889,1.0788530481\H,2.9 387390955,2.0526583768,0.1384554132\C,5.062118812,-1.9849536392,2.3255 265531\O,6.2873127458,-2.463754458,2.5373126977\O,4.0819648612,-2.6616 550663,2.0844180338\C,6.422765381,-3.8985685428,2.4582689591\H,6.15666 81247,-4.2488947933,1.4581221893\H,7.4718865036,-4.1002002302,2.670390 3476\H,5.7765273922,-4.3818533896,3.1946787535\C,-4.5175243726,3.86964 57375,-1.141896946\H,-3.7481703558,4.6448265361,-1.1441530468\H,-5.451 2049401,4.2526700041,-1.5510095041\H,-4.6632787587,3.4958782076,-0.125 8262423\K,0.1031253826,1.711506182,0.3074315616\\Version=ES64L-G09RevD .01\HF=-3496.1009533\RMSD=3.006e-09\RMSF=3.847e-06\Dipole=-0.6320412,- 0.0817919,1.9919403\Quadrupole=26.2569605,-10.069894,-16.1870665,-15.8 889651,9.7968273,-3.0793646\PG=C01 [X(C28H40K1O24)]\\@ ON A CLEAR DISK YOU CAN SEEK FOREVER. Leave Link 9999 at Thu Oct 23 16:07:33 2014, MaxMem= 1048576000 cpu: 0.3 Job cpu time: 2 days 1 hours 27 minutes 0.7 seconds. File lengths (MBytes): RWF= 463 Int= 0 D2E= 0 Chk= 56 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 23 16:07:33 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 16:07:33 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) Structure from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0817-190058/Gau-87268.chk" ------------------------------------------------------ input0817.dat, no previous checkpoint file, 21/10/2014 ------------------------------------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.5767280402,-0.5240357067,1.7733903979 C,0,-4.4208670517,-0.907916574,-0.4453287036 C,0,-5.7731625209,-1.1910456128,0.2099447081 C,0,-5.5545266928,-2.0017165599,1.4893453778 C,0,-4.4612070126,-1.3748202986,2.3178479405 H,0,-6.3601957006,-1.796828329,-0.4926151089 H,0,-6.4958266446,-1.9933709924,2.0560867878 H,0,-4.3877309619,-1.6248937795,3.3702401724 H,0,-3.9373036242,-1.8512434808,-0.7054171323 O,0,-3.5503215762,-0.1769070185,0.4569843647 O,0,-4.640325017,-0.0827579945,-1.5402954471 O,0,-6.4305137099,0.0095236013,0.5641158769 H,0,-6.4987475861,0.5367771096,-0.2489955771 O,0,-5.2248227112,-3.3251814527,1.0596949308 H,0,-5.0969730804,-3.8824503975,1.8434163056 C,0,-2.4219744038,0.1050707332,2.4990527959 O,0,-2.5373651352,0.4798386919,3.7754595281 O,0,-1.3479413436,0.2586321853,1.9389396054 C,0,-3.7894152166,0.7490056073,4.443783324 H,0,-4.0532580273,-0.0979632471,5.0814749179 H,0,-3.6033832867,1.6254099263,5.0663136378 H,0,-4.5911759984,0.9492312165,3.7316275057 C,0,-2.7235409878,1.0378024523,-2.7431546434 C,0,-1.2326196243,-0.5843026584,-1.7680634715 C,0,-1.9100901101,-1.8273833702,-2.3865705408 C,0,-3.1833485057,-1.399710368,-3.1534031899 C,0,-3.8274854319,-0.0739041134,-2.7240033882 H,0,-2.7543381615,1.4953510927,-3.7380860652 H,0,-2.1836086974,-2.4930110187,-1.5557217009 H,0,-2.8241254194,-1.2061783989,-4.1764627286 H,0,-4.5572710743,0.1875531411,-3.4923277041 H,0,-1.6922521813,-0.3983425492,-0.792527597 O,0,-1.3949405878,0.5610256881,-2.6046401201 O,0,0.1354038156,-0.7024700287,-1.4813315704 O,0,-1.1333687747,-2.5362613402,-3.3323528373 H,0,-0.4000886592,-2.9762457462,-2.8517125719 O,0,-4.1827756237,-2.3988477041,-3.1505006931 H,0,-3.7969345074,-3.1894283365,-3.5629055098 C,0,-2.9895966713,2.1674404466,-1.7385352105 O,0,-4.1357587463,2.7827185156,-2.0146785342 O,0,-2.2269105175,2.4930450868,-0.8471790593 C,0,2.0195701685,0.429903906,-2.4807538598 C,0,2.8181892413,-0.5644543953,-0.3939296627 C,0,3.1307956302,-1.747146925,-1.3178072247 C,0,1.9912647105,-2.0304687671,-2.3310275014 C,0,1.0907911671,-0.7956221268,-2.5567595073 H,0,2.8936823343,0.2335802064,-3.1150016133 H,0,3.2655383731,-2.6236311423,-0.6670201584 H,0,2.4848110878,-2.2552390025,-3.2856886714 H,0,0.5872799476,-0.8461631557,-3.5211132516 H,0,1.9989099111,-0.8319670866,0.2830514867 O,0,2.4344276662,0.6196571439,-1.1268332999 O,0,3.972008797,-0.2568619017,0.3296969336 O,0,4.2994081709,-1.482234618,-2.0770739164 H,0,4.9718960299,-1.1525280802,-1.4554493671 O,0,1.1652438816,-3.1200876924,-1.9214612541 H,0,1.6868522481,-3.9370528627,-1.9776299748 C,0,1.3881574743,1.6965260703,-3.0480279692 O,0,1.2562398954,2.6944622013,-2.1460060173 O,0,1.0843948158,1.7839835607,-4.2122428557 C,0,0.7668485568,3.9447118491,-2.690113436 H,0,1.3813007469,4.2492151728,-3.5387535042 H,0,-0.2704681109,3.8311317434,-3.0115395126 H,0,0.8459201974,4.6658223404,-1.8767652315 C,0,4.9972557433,-0.4650710718,2.4885742836 C,0,6.275339568,1.5222615634,2.248953867 C,0,5.1560905595,2.2497769812,1.4809228749 C,0,3.7855705921,1.6502207033,1.8502814018 C,0,3.8147971259,0.1173419174,1.7119191512 H,0,4.832715972,-0.264525064,3.5590038987 H,0,5.3285980604,2.0877159184,0.4112808587 H,0,3.5585010712,1.8982938362,2.8924122277 H,0,2.8842881245,-0.3159532083,2.0958345739 H,0,7.2556467053,1.8164646129,1.8611612353 O,0,6.2267175327,0.1182511047,2.0738831217 O,0,6.1250094501,1.9032674732,3.602649759 H,0,6.9265329911,1.6499920989,4.0882699666 O,0,5.2264954461,3.6414024759,1.6932024035 H,0,5.3322994424,3.7689400887,2.6519888558 O,0,2.7268276112,2.2109907889,1.0788530481 H,0,2.9387390955,2.0526583768,0.1384554132 C,0,5.062118812,-1.9849536392,2.3255265531 O,0,6.2873127458,-2.463754458,2.5373126977 O,0,4.0819648612,-2.6616550663,2.0844180338 C,0,6.422765381,-3.8985685428,2.4582689591 H,0,6.1566681247,-4.2488947933,1.4581221893 H,0,7.4718865036,-4.1002002302,2.6703903476 H,0,5.7765273922,-4.3818533896,3.1946787535 C,0,-4.5175243726,3.8696457375,-1.141896946 H,0,-3.7481703558,4.6448265361,-1.1441530468 H,0,-5.4512049401,4.2526700041,-1.5510095041 H,0,-4.6632787587,3.4958782076,-0.1258262423 K,0,0.1031253826,1.711506182,0.3074315616 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 16:07:33 2014, MaxMem= 1048576000 cpu: 1.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3426 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.3617 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.5019 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5291 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0915 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.4513 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.3885 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5303 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0978 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.4138 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5082 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0988 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.43 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0842 calculate D2E/DX2 analytically ! ! R15 R(11,27) 1.4359 calculate D2E/DX2 analytically ! ! R16 R(12,13) 0.9715 calculate D2E/DX2 analytically ! ! R17 R(14,15) 0.9701 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3353 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.221 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4446 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.0925 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.091 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.0909 calculate D2E/DX2 analytically ! ! R24 R(23,27) 1.5668 calculate D2E/DX2 analytically ! ! R25 R(23,28) 1.0955 calculate D2E/DX2 analytically ! ! R26 R(23,33) 1.4183 calculate D2E/DX2 analytically ! ! R27 R(23,39) 1.535 calculate D2E/DX2 analytically ! ! R28 R(24,25) 1.5449 calculate D2E/DX2 analytically ! ! R29 R(24,32) 1.0943 calculate D2E/DX2 analytically ! ! R30 R(24,33) 1.4276 calculate D2E/DX2 analytically ! ! R31 R(24,34) 1.4027 calculate D2E/DX2 analytically ! ! R32 R(25,26) 1.5466 calculate D2E/DX2 analytically ! ! R33 R(25,29) 1.0992 calculate D2E/DX2 analytically ! ! R34 R(25,35) 1.4143 calculate D2E/DX2 analytically ! ! R35 R(26,27) 1.5353 calculate D2E/DX2 analytically ! ! R36 R(26,30) 1.1014 calculate D2E/DX2 analytically ! ! R37 R(26,37) 1.4132 calculate D2E/DX2 analytically ! ! R38 R(27,31) 1.0915 calculate D2E/DX2 analytically ! ! R39 R(32,93) 2.9807 calculate D2E/DX2 analytically ! ! R40 R(34,46) 1.4415 calculate D2E/DX2 analytically ! ! R41 R(34,93) 3.0047 calculate D2E/DX2 analytically ! ! R42 R(35,36) 0.981 calculate D2E/DX2 analytically ! ! R43 R(37,38) 0.9716 calculate D2E/DX2 analytically ! ! R44 R(39,40) 1.3299 calculate D2E/DX2 analytically ! ! R45 R(39,41) 1.2175 calculate D2E/DX2 analytically ! ! R46 R(40,89) 1.4453 calculate D2E/DX2 analytically ! ! R47 R(41,93) 2.7153 calculate D2E/DX2 analytically ! ! R48 R(42,46) 1.5396 calculate D2E/DX2 analytically ! ! R49 R(42,47) 1.0977 calculate D2E/DX2 analytically ! ! R50 R(42,52) 1.4287 calculate D2E/DX2 analytically ! ! R51 R(42,58) 1.5247 calculate D2E/DX2 analytically ! ! R52 R(43,44) 1.533 calculate D2E/DX2 analytically ! ! R53 R(43,51) 1.0959 calculate D2E/DX2 analytically ! ! R54 R(43,52) 1.4445 calculate D2E/DX2 analytically ! ! R55 R(43,53) 1.3963 calculate D2E/DX2 analytically ! ! R56 R(44,45) 1.5509 calculate D2E/DX2 analytically ! ! R57 R(44,48) 1.1 calculate D2E/DX2 analytically ! ! R58 R(44,54) 1.4186 calculate D2E/DX2 analytically ! ! R59 R(45,46) 1.5449 calculate D2E/DX2 analytically ! ! R60 R(45,49) 1.0979 calculate D2E/DX2 analytically ! ! R61 R(45,56) 1.4273 calculate D2E/DX2 analytically ! ! R62 R(46,50) 1.0891 calculate D2E/DX2 analytically ! ! R63 R(53,69) 1.4406 calculate D2E/DX2 analytically ! ! R64 R(54,55) 0.9733 calculate D2E/DX2 analytically ! ! R65 R(56,57) 0.9709 calculate D2E/DX2 analytically ! ! R66 R(58,59) 1.3516 calculate D2E/DX2 analytically ! ! R67 R(58,60) 1.2064 calculate D2E/DX2 analytically ! ! R68 R(59,61) 1.4487 calculate D2E/DX2 analytically ! ! R69 R(59,93) 2.8836 calculate D2E/DX2 analytically ! ! R70 R(61,62) 1.0911 calculate D2E/DX2 analytically ! ! R71 R(61,63) 1.0919 calculate D2E/DX2 analytically ! ! R72 R(61,64) 1.0899 calculate D2E/DX2 analytically ! ! R73 R(63,93) 3.9557 calculate D2E/DX2 analytically ! ! R74 R(65,69) 1.5299 calculate D2E/DX2 analytically ! ! R75 R(65,70) 1.1014 calculate D2E/DX2 analytically ! ! R76 R(65,75) 1.4226 calculate D2E/DX2 analytically ! ! R77 R(65,82) 1.53 calculate D2E/DX2 analytically ! ! R78 R(66,67) 1.5401 calculate D2E/DX2 analytically ! ! R79 R(66,74) 1.0945 calculate D2E/DX2 analytically ! ! R80 R(66,75) 1.4157 calculate D2E/DX2 analytically ! ! R81 R(66,76) 1.4143 calculate D2E/DX2 analytically ! ! R82 R(67,68) 1.5408 calculate D2E/DX2 analytically ! ! R83 R(67,71) 1.0955 calculate D2E/DX2 analytically ! ! R84 R(67,78) 1.4095 calculate D2E/DX2 analytically ! ! R85 R(68,69) 1.5394 calculate D2E/DX2 analytically ! ! R86 R(68,72) 1.0951 calculate D2E/DX2 analytically ! ! R87 R(68,80) 1.425 calculate D2E/DX2 analytically ! ! R88 R(69,73) 1.0959 calculate D2E/DX2 analytically ! ! R89 R(76,77) 0.9708 calculate D2E/DX2 analytically ! ! R90 R(78,79) 0.973 calculate D2E/DX2 analytically ! ! R91 R(80,81) 0.9769 calculate D2E/DX2 analytically ! ! R92 R(82,83) 1.3324 calculate D2E/DX2 analytically ! ! R93 R(82,84) 1.2152 calculate D2E/DX2 analytically ! ! R94 R(83,85) 1.4434 calculate D2E/DX2 analytically ! ! R95 R(85,86) 1.0926 calculate D2E/DX2 analytically ! ! R96 R(85,87) 1.0892 calculate D2E/DX2 analytically ! ! R97 R(85,88) 1.0925 calculate D2E/DX2 analytically ! ! R98 R(89,90) 1.0922 calculate D2E/DX2 analytically ! ! R99 R(89,91) 1.089 calculate D2E/DX2 analytically ! ! R100 R(89,92) 1.0924 calculate D2E/DX2 analytically ! ! A1 A(5,1,10) 124.4974 calculate D2E/DX2 analytically ! ! A2 A(5,1,16) 125.1695 calculate D2E/DX2 analytically ! ! A3 A(10,1,16) 110.2064 calculate D2E/DX2 analytically ! ! A4 A(3,2,9) 109.5048 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 110.9342 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 107.9501 calculate D2E/DX2 analytically ! ! A7 A(9,2,10) 108.5248 calculate D2E/DX2 analytically ! ! A8 A(9,2,11) 113.3105 calculate D2E/DX2 analytically ! ! A9 A(10,2,11) 106.6037 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.2689 calculate D2E/DX2 analytically ! ! A11 A(2,3,6) 107.5071 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 111.1798 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 108.6096 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 107.8684 calculate D2E/DX2 analytically ! ! A15 A(6,3,12) 112.3506 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 110.0374 calculate D2E/DX2 analytically ! ! A17 A(3,4,7) 107.7465 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 105.7849 calculate D2E/DX2 analytically ! ! A19 A(5,4,7) 109.5431 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 112.4947 calculate D2E/DX2 analytically ! ! A21 A(7,4,14) 111.0709 calculate D2E/DX2 analytically ! ! A22 A(1,5,4) 121.2102 calculate D2E/DX2 analytically ! ! A23 A(1,5,8) 119.6796 calculate D2E/DX2 analytically ! ! A24 A(4,5,8) 119.1085 calculate D2E/DX2 analytically ! ! A25 A(1,10,2) 117.4524 calculate D2E/DX2 analytically ! ! A26 A(2,11,27) 124.3506 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 106.4902 calculate D2E/DX2 analytically ! ! A28 A(4,14,15) 108.6208 calculate D2E/DX2 analytically ! ! A29 A(1,16,17) 120.8617 calculate D2E/DX2 analytically ! ! A30 A(1,16,18) 120.4868 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 118.6345 calculate D2E/DX2 analytically ! ! A32 A(16,17,19) 124.7118 calculate D2E/DX2 analytically ! ! A33 A(17,19,20) 109.5668 calculate D2E/DX2 analytically ! ! A34 A(17,19,21) 105.4196 calculate D2E/DX2 analytically ! ! A35 A(17,19,22) 111.6653 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 109.3224 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 110.2327 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 110.5109 calculate D2E/DX2 analytically ! ! A39 A(27,23,28) 106.716 calculate D2E/DX2 analytically ! ! A40 A(27,23,33) 114.8531 calculate D2E/DX2 analytically ! ! A41 A(27,23,39) 113.0817 calculate D2E/DX2 analytically ! ! A42 A(28,23,33) 104.7984 calculate D2E/DX2 analytically ! ! A43 A(28,23,39) 106.3887 calculate D2E/DX2 analytically ! ! A44 A(33,23,39) 110.2326 calculate D2E/DX2 analytically ! ! A45 A(25,24,32) 108.0257 calculate D2E/DX2 analytically ! ! A46 A(25,24,33) 111.166 calculate D2E/DX2 analytically ! ! A47 A(25,24,34) 116.2135 calculate D2E/DX2 analytically ! ! A48 A(32,24,33) 109.7741 calculate D2E/DX2 analytically ! ! A49 A(32,24,34) 103.988 calculate D2E/DX2 analytically ! ! A50 A(33,24,34) 107.3532 calculate D2E/DX2 analytically ! ! A51 A(24,25,26) 109.6945 calculate D2E/DX2 analytically ! ! A52 A(24,25,29) 107.0832 calculate D2E/DX2 analytically ! ! A53 A(24,25,35) 115.4793 calculate D2E/DX2 analytically ! ! A54 A(26,25,29) 109.7164 calculate D2E/DX2 analytically ! ! A55 A(26,25,35) 105.0196 calculate D2E/DX2 analytically ! ! A56 A(29,25,35) 109.7923 calculate D2E/DX2 analytically ! ! A57 A(25,26,27) 116.4563 calculate D2E/DX2 analytically ! ! A58 A(25,26,30) 103.9231 calculate D2E/DX2 analytically ! ! A59 A(25,26,37) 112.6862 calculate D2E/DX2 analytically ! ! A60 A(27,26,30) 104.1752 calculate D2E/DX2 analytically ! ! A61 A(27,26,37) 108.2554 calculate D2E/DX2 analytically ! ! A62 A(30,26,37) 110.9029 calculate D2E/DX2 analytically ! ! A63 A(11,27,23) 114.4113 calculate D2E/DX2 analytically ! ! A64 A(11,27,26) 117.5635 calculate D2E/DX2 analytically ! ! A65 A(11,27,31) 101.7286 calculate D2E/DX2 analytically ! ! A66 A(23,27,26) 108.282 calculate D2E/DX2 analytically ! ! A67 A(23,27,31) 107.0096 calculate D2E/DX2 analytically ! ! A68 A(26,27,31) 106.8887 calculate D2E/DX2 analytically ! ! A69 A(24,32,93) 101.3186 calculate D2E/DX2 analytically ! ! A70 A(23,33,24) 115.6854 calculate D2E/DX2 analytically ! ! A71 A(24,34,46) 119.9543 calculate D2E/DX2 analytically ! ! A72 A(24,34,93) 92.4951 calculate D2E/DX2 analytically ! ! A73 A(46,34,93) 120.2102 calculate D2E/DX2 analytically ! ! A74 A(25,35,36) 107.9191 calculate D2E/DX2 analytically ! ! A75 A(26,37,38) 107.0717 calculate D2E/DX2 analytically ! ! A76 A(23,39,40) 110.7307 calculate D2E/DX2 analytically ! ! A77 A(23,39,41) 124.5703 calculate D2E/DX2 analytically ! ! A78 A(40,39,41) 124.6257 calculate D2E/DX2 analytically ! ! A79 A(39,40,89) 116.7569 calculate D2E/DX2 analytically ! ! A80 A(39,41,93) 140.5254 calculate D2E/DX2 analytically ! ! A81 A(46,42,47) 108.0294 calculate D2E/DX2 analytically ! ! A82 A(46,42,52) 109.1278 calculate D2E/DX2 analytically ! ! A83 A(46,42,58) 113.1458 calculate D2E/DX2 analytically ! ! A84 A(47,42,52) 109.8821 calculate D2E/DX2 analytically ! ! A85 A(47,42,58) 105.2705 calculate D2E/DX2 analytically ! ! A86 A(52,42,58) 111.2531 calculate D2E/DX2 analytically ! ! A87 A(44,43,51) 109.6578 calculate D2E/DX2 analytically ! ! A88 A(44,43,52) 112.3849 calculate D2E/DX2 analytically ! ! A89 A(44,43,53) 108.2874 calculate D2E/DX2 analytically ! ! A90 A(51,43,52) 108.3552 calculate D2E/DX2 analytically ! ! A91 A(51,43,53) 110.5724 calculate D2E/DX2 analytically ! ! A92 A(52,43,53) 107.5723 calculate D2E/DX2 analytically ! ! A93 A(43,44,45) 112.633 calculate D2E/DX2 analytically ! ! A94 A(43,44,48) 106.4495 calculate D2E/DX2 analytically ! ! A95 A(43,44,54) 110.2724 calculate D2E/DX2 analytically ! ! A96 A(45,44,48) 109.3271 calculate D2E/DX2 analytically ! ! A97 A(45,44,54) 106.8414 calculate D2E/DX2 analytically ! ! A98 A(48,44,54) 111.3808 calculate D2E/DX2 analytically ! ! A99 A(44,45,46) 112.1913 calculate D2E/DX2 analytically ! ! A100 A(44,45,49) 105.9714 calculate D2E/DX2 analytically ! ! A101 A(44,45,56) 112.16 calculate D2E/DX2 analytically ! ! A102 A(46,45,49) 107.3736 calculate D2E/DX2 analytically ! ! A103 A(46,45,56) 108.3486 calculate D2E/DX2 analytically ! ! A104 A(49,45,56) 110.6927 calculate D2E/DX2 analytically ! ! A105 A(34,46,42) 108.1529 calculate D2E/DX2 analytically ! ! A106 A(34,46,45) 109.2052 calculate D2E/DX2 analytically ! ! A107 A(34,46,50) 110.9276 calculate D2E/DX2 analytically ! ! A108 A(42,46,45) 106.1064 calculate D2E/DX2 analytically ! ! A109 A(42,46,50) 111.0736 calculate D2E/DX2 analytically ! ! A110 A(45,46,50) 111.2092 calculate D2E/DX2 analytically ! ! A111 A(42,52,43) 116.6853 calculate D2E/DX2 analytically ! ! A112 A(43,53,69) 117.6653 calculate D2E/DX2 analytically ! ! A113 A(44,54,55) 106.8941 calculate D2E/DX2 analytically ! ! A114 A(45,56,57) 108.3513 calculate D2E/DX2 analytically ! ! A115 A(42,58,59) 113.92 calculate D2E/DX2 analytically ! ! A116 A(42,58,60) 121.5704 calculate D2E/DX2 analytically ! ! A117 A(59,58,60) 124.4674 calculate D2E/DX2 analytically ! ! A118 A(58,59,61) 114.8034 calculate D2E/DX2 analytically ! ! A119 A(58,59,93) 110.8028 calculate D2E/DX2 analytically ! ! A120 A(61,59,93) 118.5975 calculate D2E/DX2 analytically ! ! A121 A(59,61,62) 110.044 calculate D2E/DX2 analytically ! ! A122 A(59,61,63) 109.9818 calculate D2E/DX2 analytically ! ! A123 A(59,61,64) 105.4394 calculate D2E/DX2 analytically ! ! A124 A(62,61,63) 109.5771 calculate D2E/DX2 analytically ! ! A125 A(62,61,64) 110.7901 calculate D2E/DX2 analytically ! ! A126 A(63,61,64) 110.943 calculate D2E/DX2 analytically ! ! A127 A(61,63,93) 73.6818 calculate D2E/DX2 analytically ! ! A128 A(69,65,70) 107.9743 calculate D2E/DX2 analytically ! ! A129 A(69,65,75) 111.3391 calculate D2E/DX2 analytically ! ! A130 A(69,65,82) 110.9063 calculate D2E/DX2 analytically ! ! A131 A(70,65,75) 109.7397 calculate D2E/DX2 analytically ! ! A132 A(70,65,82) 106.9048 calculate D2E/DX2 analytically ! ! A133 A(75,65,82) 109.8542 calculate D2E/DX2 analytically ! ! A134 A(67,66,74) 110.3191 calculate D2E/DX2 analytically ! ! A135 A(67,66,75) 112.4483 calculate D2E/DX2 analytically ! ! A136 A(67,66,76) 105.8319 calculate D2E/DX2 analytically ! ! A137 A(74,66,75) 104.6861 calculate D2E/DX2 analytically ! ! A138 A(74,66,76) 111.2178 calculate D2E/DX2 analytically ! ! A139 A(75,66,76) 112.4501 calculate D2E/DX2 analytically ! ! A140 A(66,67,68) 110.0632 calculate D2E/DX2 analytically ! ! A141 A(66,67,71) 107.6136 calculate D2E/DX2 analytically ! ! A142 A(66,67,78) 110.793 calculate D2E/DX2 analytically ! ! A143 A(68,67,71) 108.4543 calculate D2E/DX2 analytically ! ! A144 A(68,67,78) 113.1104 calculate D2E/DX2 analytically ! ! A145 A(71,67,78) 106.5733 calculate D2E/DX2 analytically ! ! A146 A(67,68,69) 110.428 calculate D2E/DX2 analytically ! ! A147 A(67,68,72) 108.9302 calculate D2E/DX2 analytically ! ! A148 A(67,68,80) 112.2078 calculate D2E/DX2 analytically ! ! A149 A(69,68,72) 108.3642 calculate D2E/DX2 analytically ! ! A150 A(69,68,80) 110.9356 calculate D2E/DX2 analytically ! ! A151 A(72,68,80) 105.7826 calculate D2E/DX2 analytically ! ! A152 A(53,69,65) 107.689 calculate D2E/DX2 analytically ! ! A153 A(53,69,68) 110.3022 calculate D2E/DX2 analytically ! ! A154 A(53,69,73) 109.0315 calculate D2E/DX2 analytically ! ! A155 A(65,69,68) 110.3725 calculate D2E/DX2 analytically ! ! A156 A(65,69,73) 109.1414 calculate D2E/DX2 analytically ! ! A157 A(68,69,73) 110.249 calculate D2E/DX2 analytically ! ! A158 A(65,75,66) 113.5957 calculate D2E/DX2 analytically ! ! A159 A(66,76,77) 108.7086 calculate D2E/DX2 analytically ! ! A160 A(67,78,79) 106.4546 calculate D2E/DX2 analytically ! ! A161 A(68,80,81) 107.2287 calculate D2E/DX2 analytically ! ! A162 A(65,82,83) 112.2739 calculate D2E/DX2 analytically ! ! A163 A(65,82,84) 122.6925 calculate D2E/DX2 analytically ! ! A164 A(83,82,84) 124.9675 calculate D2E/DX2 analytically ! ! A165 A(82,83,85) 115.7742 calculate D2E/DX2 analytically ! ! A166 A(83,85,86) 110.2431 calculate D2E/DX2 analytically ! ! A167 A(83,85,87) 105.293 calculate D2E/DX2 analytically ! ! A168 A(83,85,88) 110.3242 calculate D2E/DX2 analytically ! ! A169 A(86,85,87) 110.7014 calculate D2E/DX2 analytically ! ! A170 A(86,85,88) 109.337 calculate D2E/DX2 analytically ! ! A171 A(87,85,88) 110.8922 calculate D2E/DX2 analytically ! ! A172 A(40,89,90) 110.2707 calculate D2E/DX2 analytically ! ! A173 A(40,89,91) 105.3149 calculate D2E/DX2 analytically ! ! A174 A(40,89,92) 109.8531 calculate D2E/DX2 analytically ! ! A175 A(90,89,91) 110.7051 calculate D2E/DX2 analytically ! ! A176 A(90,89,92) 109.8013 calculate D2E/DX2 analytically ! ! A177 A(91,89,92) 110.817 calculate D2E/DX2 analytically ! ! A178 A(32,93,34) 38.5654 calculate D2E/DX2 analytically ! ! A179 A(32,93,41) 61.9627 calculate D2E/DX2 analytically ! ! A180 A(32,93,59) 99.6815 calculate D2E/DX2 analytically ! ! A181 A(32,93,63) 90.7319 calculate D2E/DX2 analytically ! ! A182 A(34,93,41) 89.2731 calculate D2E/DX2 analytically ! ! A183 A(34,93,59) 76.2934 calculate D2E/DX2 analytically ! ! A184 A(34,93,63) 86.1016 calculate D2E/DX2 analytically ! ! A185 A(41,93,59) 83.2951 calculate D2E/DX2 analytically ! ! A186 A(41,93,63) 53.6982 calculate D2E/DX2 analytically ! ! A187 A(59,93,63) 30.8239 calculate D2E/DX2 analytically ! ! D1 D(10,1,5,4) -1.8044 calculate D2E/DX2 analytically ! ! D2 D(10,1,5,8) 177.7181 calculate D2E/DX2 analytically ! ! D3 D(16,1,5,4) -177.3051 calculate D2E/DX2 analytically ! ! D4 D(16,1,5,8) 2.2174 calculate D2E/DX2 analytically ! ! D5 D(5,1,10,2) -8.5033 calculate D2E/DX2 analytically ! ! D6 D(16,1,10,2) 167.5786 calculate D2E/DX2 analytically ! ! D7 D(5,1,16,17) -36.7579 calculate D2E/DX2 analytically ! ! D8 D(5,1,16,18) 141.7205 calculate D2E/DX2 analytically ! ! D9 D(10,1,16,17) 147.1924 calculate D2E/DX2 analytically ! ! D10 D(10,1,16,18) -34.3292 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 60.9479 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,6) -56.7459 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,12) 179.8975 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,4) -58.8129 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,6) -176.5067 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,12) 60.1366 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,4) -175.2701 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,6) 67.0361 calculate D2E/DX2 analytically ! ! D19 D(11,2,3,12) -56.3205 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,1) 39.0834 calculate D2E/DX2 analytically ! ! D21 D(9,2,10,1) -81.2613 calculate D2E/DX2 analytically ! ! D22 D(11,2,10,1) 156.367 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,27) -150.1327 calculate D2E/DX2 analytically ! ! D24 D(9,2,11,27) -28.6828 calculate D2E/DX2 analytically ! ! D25 D(10,2,11,27) 90.6242 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) 47.8007 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,7) 167.1793 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,14) -73.9556 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,5) 164.7994 calculate D2E/DX2 analytically ! ! D30 D(6,3,4,7) -75.822 calculate D2E/DX2 analytically ! ! D31 D(6,3,4,14) 43.0431 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) -73.1856 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,7) 46.193 calculate D2E/DX2 analytically ! ! D34 D(12,3,4,14) 165.0581 calculate D2E/DX2 analytically ! ! D35 D(2,3,12,13) 56.0294 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) 175.8151 calculate D2E/DX2 analytically ! ! D37 D(6,3,12,13) -64.5101 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,1) -19.3423 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,8) 161.1326 calculate D2E/DX2 analytically ! ! D40 D(7,4,5,1) -137.6194 calculate D2E/DX2 analytically ! ! D41 D(7,4,5,8) 42.8554 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,1) 98.3309 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,8) -81.1943 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,15) -178.7063 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,15) 61.1318 calculate D2E/DX2 analytically ! ! D46 D(7,4,14,15) -62.0677 calculate D2E/DX2 analytically ! ! D47 D(2,11,27,23) -96.6248 calculate D2E/DX2 analytically ! ! D48 D(2,11,27,26) 32.0941 calculate D2E/DX2 analytically ! ! D49 D(2,11,27,31) 148.3936 calculate D2E/DX2 analytically ! ! D50 D(1,16,17,19) -21.4154 calculate D2E/DX2 analytically ! ! D51 D(18,16,17,19) 160.0785 calculate D2E/DX2 analytically ! ! D52 D(16,17,19,20) 102.7182 calculate D2E/DX2 analytically ! ! D53 D(16,17,19,21) -139.7458 calculate D2E/DX2 analytically ! ! D54 D(16,17,19,22) -19.7019 calculate D2E/DX2 analytically ! ! D55 D(28,23,27,11) -134.9766 calculate D2E/DX2 analytically ! ! D56 D(28,23,27,26) 91.7788 calculate D2E/DX2 analytically ! ! D57 D(28,23,27,31) -23.12 calculate D2E/DX2 analytically ! ! D58 D(33,23,27,11) 109.3645 calculate D2E/DX2 analytically ! ! D59 D(33,23,27,26) -23.8801 calculate D2E/DX2 analytically ! ! D60 D(33,23,27,31) -138.7788 calculate D2E/DX2 analytically ! ! D61 D(39,23,27,11) -18.347 calculate D2E/DX2 analytically ! ! D62 D(39,23,27,26) -151.5916 calculate D2E/DX2 analytically ! ! D63 D(39,23,27,31) 93.5096 calculate D2E/DX2 analytically ! ! D64 D(27,23,33,24) -33.933 calculate D2E/DX2 analytically ! ! D65 D(28,23,33,24) -150.6911 calculate D2E/DX2 analytically ! ! D66 D(39,23,33,24) 95.2049 calculate D2E/DX2 analytically ! ! D67 D(27,23,39,40) -61.1453 calculate D2E/DX2 analytically ! ! D68 D(27,23,39,41) 121.8503 calculate D2E/DX2 analytically ! ! D69 D(28,23,39,40) 55.6774 calculate D2E/DX2 analytically ! ! D70 D(28,23,39,41) -121.3269 calculate D2E/DX2 analytically ! ! D71 D(33,23,39,40) 168.7653 calculate D2E/DX2 analytically ! ! D72 D(33,23,39,41) -8.239 calculate D2E/DX2 analytically ! ! D73 D(32,24,25,26) 86.4741 calculate D2E/DX2 analytically ! ! D74 D(32,24,25,29) -32.5298 calculate D2E/DX2 analytically ! ! D75 D(32,24,25,35) -155.1355 calculate D2E/DX2 analytically ! ! D76 D(33,24,25,26) -34.0241 calculate D2E/DX2 analytically ! ! D77 D(33,24,25,29) -153.028 calculate D2E/DX2 analytically ! ! D78 D(33,24,25,35) 84.3663 calculate D2E/DX2 analytically ! ! D79 D(34,24,25,26) -157.195 calculate D2E/DX2 analytically ! ! D80 D(34,24,25,29) 83.8011 calculate D2E/DX2 analytically ! ! D81 D(34,24,25,35) -38.8045 calculate D2E/DX2 analytically ! ! D82 D(25,24,32,93) 170.8949 calculate D2E/DX2 analytically ! ! D83 D(33,24,32,93) -67.7398 calculate D2E/DX2 analytically ! ! D84 D(34,24,32,93) 46.8546 calculate D2E/DX2 analytically ! ! D85 D(25,24,33,23) 66.4416 calculate D2E/DX2 analytically ! ! D86 D(32,24,33,23) -53.0189 calculate D2E/DX2 analytically ! ! D87 D(34,24,33,23) -165.4428 calculate D2E/DX2 analytically ! ! D88 D(25,24,34,46) 68.8399 calculate D2E/DX2 analytically ! ! D89 D(25,24,34,93) -163.8297 calculate D2E/DX2 analytically ! ! D90 D(32,24,34,46) -172.5983 calculate D2E/DX2 analytically ! ! D91 D(32,24,34,93) -45.2679 calculate D2E/DX2 analytically ! ! D92 D(33,24,34,46) -56.2953 calculate D2E/DX2 analytically ! ! D93 D(33,24,34,93) 71.0351 calculate D2E/DX2 analytically ! ! D94 D(24,25,26,27) -23.5026 calculate D2E/DX2 analytically ! ! D95 D(24,25,26,30) 90.3997 calculate D2E/DX2 analytically ! ! D96 D(24,25,26,37) -149.4653 calculate D2E/DX2 analytically ! ! D97 D(29,25,26,27) 93.8666 calculate D2E/DX2 analytically ! ! D98 D(29,25,26,30) -152.2312 calculate D2E/DX2 analytically ! ! D99 D(29,25,26,37) -32.0961 calculate D2E/DX2 analytically ! ! D100 D(35,25,26,27) -148.1912 calculate D2E/DX2 analytically ! ! D101 D(35,25,26,30) -34.289 calculate D2E/DX2 analytically ! ! D102 D(35,25,26,37) 85.846 calculate D2E/DX2 analytically ! ! D103 D(24,25,35,36) 69.8837 calculate D2E/DX2 analytically ! ! D104 D(26,25,35,36) -169.1604 calculate D2E/DX2 analytically ! ! D105 D(29,25,35,36) -51.2696 calculate D2E/DX2 analytically ! ! D106 D(25,26,27,11) -79.0643 calculate D2E/DX2 analytically ! ! D107 D(25,26,27,23) 52.4974 calculate D2E/DX2 analytically ! ! D108 D(25,26,27,31) 167.4755 calculate D2E/DX2 analytically ! ! D109 D(30,26,27,11) 167.1763 calculate D2E/DX2 analytically ! ! D110 D(30,26,27,23) -61.262 calculate D2E/DX2 analytically ! ! D111 D(30,26,27,31) 53.7161 calculate D2E/DX2 analytically ! ! D112 D(37,26,27,11) 49.0896 calculate D2E/DX2 analytically ! ! D113 D(37,26,27,23) -179.3487 calculate D2E/DX2 analytically ! ! D114 D(37,26,27,31) -64.3707 calculate D2E/DX2 analytically ! ! D115 D(25,26,37,38) -58.9657 calculate D2E/DX2 analytically ! ! D116 D(27,26,37,38) 170.7671 calculate D2E/DX2 analytically ! ! D117 D(30,26,37,38) 57.0631 calculate D2E/DX2 analytically ! ! D118 D(24,32,93,34) -32.0183 calculate D2E/DX2 analytically ! ! D119 D(24,32,93,41) 98.1383 calculate D2E/DX2 analytically ! ! D120 D(24,32,93,59) 21.1437 calculate D2E/DX2 analytically ! ! D121 D(24,32,93,63) 50.7958 calculate D2E/DX2 analytically ! ! D122 D(24,34,46,42) 117.1595 calculate D2E/DX2 analytically ! ! D123 D(24,34,46,45) -127.7931 calculate D2E/DX2 analytically ! ! D124 D(24,34,46,50) -4.8804 calculate D2E/DX2 analytically ! ! D125 D(93,34,46,42) 3.9754 calculate D2E/DX2 analytically ! ! D126 D(93,34,46,45) 119.0228 calculate D2E/DX2 analytically ! ! D127 D(93,34,46,50) -118.0644 calculate D2E/DX2 analytically ! ! D128 D(24,34,93,32) 23.951 calculate D2E/DX2 analytically ! ! D129 D(24,34,93,41) -18.4755 calculate D2E/DX2 analytically ! ! D130 D(24,34,93,59) -101.7512 calculate D2E/DX2 analytically ! ! D131 D(24,34,93,63) -72.1341 calculate D2E/DX2 analytically ! ! D132 D(46,34,93,32) 151.0864 calculate D2E/DX2 analytically ! ! D133 D(46,34,93,41) 108.6599 calculate D2E/DX2 analytically ! ! D134 D(46,34,93,59) 25.3842 calculate D2E/DX2 analytically ! ! D135 D(46,34,93,63) 55.0012 calculate D2E/DX2 analytically ! ! D136 D(23,39,40,89) 179.7484 calculate D2E/DX2 analytically ! ! D137 D(41,39,40,89) -3.2492 calculate D2E/DX2 analytically ! ! D138 D(23,39,41,93) -6.376 calculate D2E/DX2 analytically ! ! D139 D(40,39,41,93) 177.0292 calculate D2E/DX2 analytically ! ! D140 D(39,40,89,90) 58.7695 calculate D2E/DX2 analytically ! ! D141 D(39,40,89,91) 178.2363 calculate D2E/DX2 analytically ! ! D142 D(39,40,89,92) -62.3816 calculate D2E/DX2 analytically ! ! D143 D(39,41,93,32) -32.3608 calculate D2E/DX2 analytically ! ! D144 D(39,41,93,34) -3.9038 calculate D2E/DX2 analytically ! ! D145 D(39,41,93,59) 72.3802 calculate D2E/DX2 analytically ! ! D146 D(39,41,93,63) 81.7923 calculate D2E/DX2 analytically ! ! D147 D(47,42,46,34) 165.2958 calculate D2E/DX2 analytically ! ! D148 D(47,42,46,45) 48.2308 calculate D2E/DX2 analytically ! ! D149 D(47,42,46,50) -72.754 calculate D2E/DX2 analytically ! ! D150 D(52,42,46,34) 45.861 calculate D2E/DX2 analytically ! ! D151 D(52,42,46,45) -71.204 calculate D2E/DX2 analytically ! ! D152 D(52,42,46,50) 167.8111 calculate D2E/DX2 analytically ! ! D153 D(58,42,46,34) -78.5772 calculate D2E/DX2 analytically ! ! D154 D(58,42,46,45) 164.3578 calculate D2E/DX2 analytically ! ! D155 D(58,42,46,50) 43.3729 calculate D2E/DX2 analytically ! ! D156 D(46,42,52,43) 43.2992 calculate D2E/DX2 analytically ! ! D157 D(47,42,52,43) -74.9808 calculate D2E/DX2 analytically ! ! D158 D(58,42,52,43) 168.8409 calculate D2E/DX2 analytically ! ! D159 D(46,42,58,59) 118.6034 calculate D2E/DX2 analytically ! ! D160 D(46,42,58,60) -63.6577 calculate D2E/DX2 analytically ! ! D161 D(47,42,58,59) -123.6458 calculate D2E/DX2 analytically ! ! D162 D(47,42,58,60) 54.0931 calculate D2E/DX2 analytically ! ! D163 D(52,42,58,59) -4.6697 calculate D2E/DX2 analytically ! ! D164 D(52,42,58,60) 173.0692 calculate D2E/DX2 analytically ! ! D165 D(51,43,44,45) 68.4155 calculate D2E/DX2 analytically ! ! D166 D(51,43,44,48) -51.3848 calculate D2E/DX2 analytically ! ! D167 D(51,43,44,54) -172.3342 calculate D2E/DX2 analytically ! ! D168 D(52,43,44,45) -52.1666 calculate D2E/DX2 analytically ! ! D169 D(52,43,44,48) -171.967 calculate D2E/DX2 analytically ! ! D170 D(52,43,44,54) 67.0837 calculate D2E/DX2 analytically ! ! D171 D(53,43,44,45) -170.8515 calculate D2E/DX2 analytically ! ! D172 D(53,43,44,48) 69.3481 calculate D2E/DX2 analytically ! ! D173 D(53,43,44,54) -51.6012 calculate D2E/DX2 analytically ! ! D174 D(44,43,52,42) 18.0731 calculate D2E/DX2 analytically ! ! D175 D(51,43,52,42) -103.2571 calculate D2E/DX2 analytically ! ! D176 D(53,43,52,42) 137.1773 calculate D2E/DX2 analytically ! ! D177 D(44,43,53,69) -141.1823 calculate D2E/DX2 analytically ! ! D178 D(51,43,53,69) -21.0192 calculate D2E/DX2 analytically ! ! D179 D(52,43,53,69) 97.1243 calculate D2E/DX2 analytically ! ! D180 D(43,44,45,46) 21.9231 calculate D2E/DX2 analytically ! ! D181 D(43,44,45,49) 138.807 calculate D2E/DX2 analytically ! ! D182 D(43,44,45,56) -100.3009 calculate D2E/DX2 analytically ! ! D183 D(48,44,45,46) 140.045 calculate D2E/DX2 analytically ! ! D184 D(48,44,45,49) -103.0712 calculate D2E/DX2 analytically ! ! D185 D(48,44,45,56) 17.821 calculate D2E/DX2 analytically ! ! D186 D(54,44,45,46) -99.3035 calculate D2E/DX2 analytically ! ! D187 D(54,44,45,49) 17.5804 calculate D2E/DX2 analytically ! ! D188 D(54,44,45,56) 138.4725 calculate D2E/DX2 analytically ! ! D189 D(43,44,54,55) 47.5308 calculate D2E/DX2 analytically ! ! D190 D(45,44,54,55) 170.2438 calculate D2E/DX2 analytically ! ! D191 D(48,44,54,55) -70.4249 calculate D2E/DX2 analytically ! ! D192 D(44,45,46,34) -81.0206 calculate D2E/DX2 analytically ! ! D193 D(44,45,46,42) 35.3374 calculate D2E/DX2 analytically ! ! D194 D(44,45,46,50) 156.2348 calculate D2E/DX2 analytically ! ! D195 D(49,45,46,34) 162.9393 calculate D2E/DX2 analytically ! ! D196 D(49,45,46,42) -80.7028 calculate D2E/DX2 analytically ! ! D197 D(49,45,46,50) 40.1946 calculate D2E/DX2 analytically ! ! D198 D(56,45,46,34) 43.3455 calculate D2E/DX2 analytically ! ! D199 D(56,45,46,42) 159.7035 calculate D2E/DX2 analytically ! ! D200 D(56,45,46,50) -79.3991 calculate D2E/DX2 analytically ! ! D201 D(44,45,56,57) -68.5133 calculate D2E/DX2 analytically ! ! D202 D(46,45,56,57) 167.102 calculate D2E/DX2 analytically ! ! D203 D(49,45,56,57) 49.6139 calculate D2E/DX2 analytically ! ! D204 D(43,53,69,65) 143.3348 calculate D2E/DX2 analytically ! ! D205 D(43,53,69,68) -96.1616 calculate D2E/DX2 analytically ! ! D206 D(43,53,69,73) 25.035 calculate D2E/DX2 analytically ! ! D207 D(42,58,59,61) 174.8731 calculate D2E/DX2 analytically ! ! D208 D(42,58,59,93) -47.4258 calculate D2E/DX2 analytically ! ! D209 D(60,58,59,61) -2.7902 calculate D2E/DX2 analytically ! ! D210 D(60,58,59,93) 134.9109 calculate D2E/DX2 analytically ! ! D211 D(58,59,61,62) -53.1219 calculate D2E/DX2 analytically ! ! D212 D(58,59,61,63) 67.6876 calculate D2E/DX2 analytically ! ! D213 D(58,59,61,64) -172.6427 calculate D2E/DX2 analytically ! ! D214 D(93,59,61,62) 172.6476 calculate D2E/DX2 analytically ! ! D215 D(93,59,61,63) -66.5428 calculate D2E/DX2 analytically ! ! D216 D(93,59,61,64) 53.1269 calculate D2E/DX2 analytically ! ! D217 D(58,59,93,32) -33.3429 calculate D2E/DX2 analytically ! ! D218 D(58,59,93,34) -2.4417 calculate D2E/DX2 analytically ! ! D219 D(58,59,93,41) -93.3313 calculate D2E/DX2 analytically ! ! D220 D(58,59,93,63) -108.2357 calculate D2E/DX2 analytically ! ! D221 D(61,59,93,32) 102.5659 calculate D2E/DX2 analytically ! ! D222 D(61,59,93,34) 133.4672 calculate D2E/DX2 analytically ! ! D223 D(61,59,93,41) 42.5776 calculate D2E/DX2 analytically ! ! D224 D(61,59,93,63) 27.6731 calculate D2E/DX2 analytically ! ! D225 D(59,61,63,93) 37.7189 calculate D2E/DX2 analytically ! ! D226 D(62,61,63,93) 158.8089 calculate D2E/DX2 analytically ! ! D227 D(64,61,63,93) -78.5429 calculate D2E/DX2 analytically ! ! D228 D(61,63,93,32) -142.181 calculate D2E/DX2 analytically ! ! D229 D(61,63,93,34) -103.8689 calculate D2E/DX2 analytically ! ! D230 D(61,63,93,41) 164.1665 calculate D2E/DX2 analytically ! ! D231 D(61,63,93,59) -34.3133 calculate D2E/DX2 analytically ! ! D232 D(70,65,69,53) -174.6882 calculate D2E/DX2 analytically ! ! D233 D(70,65,69,68) 64.8525 calculate D2E/DX2 analytically ! ! D234 D(70,65,69,73) -56.4592 calculate D2E/DX2 analytically ! ! D235 D(75,65,69,53) 64.7841 calculate D2E/DX2 analytically ! ! D236 D(75,65,69,68) -55.6752 calculate D2E/DX2 analytically ! ! D237 D(75,65,69,73) -176.9869 calculate D2E/DX2 analytically ! ! D238 D(82,65,69,53) -57.8692 calculate D2E/DX2 analytically ! ! D239 D(82,65,69,68) -178.3285 calculate D2E/DX2 analytically ! ! D240 D(82,65,69,73) 60.3599 calculate D2E/DX2 analytically ! ! D241 D(69,65,75,66) 59.449 calculate D2E/DX2 analytically ! ! D242 D(70,65,75,66) -60.0345 calculate D2E/DX2 analytically ! ! D243 D(82,65,75,66) -177.2948 calculate D2E/DX2 analytically ! ! D244 D(69,65,82,83) 156.5343 calculate D2E/DX2 analytically ! ! D245 D(69,65,82,84) -26.2883 calculate D2E/DX2 analytically ! ! D246 D(70,65,82,83) -85.9914 calculate D2E/DX2 analytically ! ! D247 D(70,65,82,84) 91.1859 calculate D2E/DX2 analytically ! ! D248 D(75,65,82,83) 33.0244 calculate D2E/DX2 analytically ! ! D249 D(75,65,82,84) -149.7982 calculate D2E/DX2 analytically ! ! D250 D(74,66,67,68) 169.8401 calculate D2E/DX2 analytically ! ! D251 D(74,66,67,71) 51.8366 calculate D2E/DX2 analytically ! ! D252 D(74,66,67,78) -64.3105 calculate D2E/DX2 analytically ! ! D253 D(75,66,67,68) 53.3848 calculate D2E/DX2 analytically ! ! D254 D(75,66,67,71) -64.6187 calculate D2E/DX2 analytically ! ! D255 D(75,66,67,78) 179.2342 calculate D2E/DX2 analytically ! ! D256 D(76,66,67,68) -69.7521 calculate D2E/DX2 analytically ! ! D257 D(76,66,67,71) 172.2444 calculate D2E/DX2 analytically ! ! D258 D(76,66,67,78) 56.0973 calculate D2E/DX2 analytically ! ! D259 D(67,66,75,65) -58.5535 calculate D2E/DX2 analytically ! ! D260 D(74,66,75,65) -178.3349 calculate D2E/DX2 analytically ! ! D261 D(76,66,75,65) 60.7939 calculate D2E/DX2 analytically ! ! D262 D(67,66,76,77) -166.2814 calculate D2E/DX2 analytically ! ! D263 D(74,66,76,77) -46.4612 calculate D2E/DX2 analytically ! ! D264 D(75,66,76,77) 70.5829 calculate D2E/DX2 analytically ! ! D265 D(66,67,68,69) -50.5677 calculate D2E/DX2 analytically ! ! D266 D(66,67,68,72) 68.3243 calculate D2E/DX2 analytically ! ! D267 D(66,67,68,80) -174.8939 calculate D2E/DX2 analytically ! ! D268 D(71,67,68,69) 66.9153 calculate D2E/DX2 analytically ! ! D269 D(71,67,68,72) -174.1926 calculate D2E/DX2 analytically ! ! D270 D(71,67,68,80) -57.4108 calculate D2E/DX2 analytically ! ! D271 D(78,67,68,69) -175.0923 calculate D2E/DX2 analytically ! ! D272 D(78,67,68,72) -56.2003 calculate D2E/DX2 analytically ! ! D273 D(78,67,68,80) 60.5815 calculate D2E/DX2 analytically ! ! D274 D(66,67,78,79) -47.2092 calculate D2E/DX2 analytically ! ! D275 D(68,67,78,79) 76.9173 calculate D2E/DX2 analytically ! ! D276 D(71,67,78,79) -163.9988 calculate D2E/DX2 analytically ! ! D277 D(67,68,69,53) -66.7388 calculate D2E/DX2 analytically ! ! D278 D(67,68,69,65) 52.1413 calculate D2E/DX2 analytically ! ! D279 D(67,68,69,73) 172.7925 calculate D2E/DX2 analytically ! ! D280 D(72,68,69,53) 174.0255 calculate D2E/DX2 analytically ! ! D281 D(72,68,69,65) -67.0944 calculate D2E/DX2 analytically ! ! D282 D(72,68,69,73) 53.5569 calculate D2E/DX2 analytically ! ! D283 D(80,68,69,53) 58.3141 calculate D2E/DX2 analytically ! ! D284 D(80,68,69,65) 177.1941 calculate D2E/DX2 analytically ! ! D285 D(80,68,69,73) -62.1546 calculate D2E/DX2 analytically ! ! D286 D(67,68,80,81) 57.6949 calculate D2E/DX2 analytically ! ! D287 D(69,68,80,81) -66.3492 calculate D2E/DX2 analytically ! ! D288 D(72,68,80,81) 176.3493 calculate D2E/DX2 analytically ! ! D289 D(65,82,83,85) 177.4889 calculate D2E/DX2 analytically ! ! D290 D(84,82,83,85) 0.3878 calculate D2E/DX2 analytically ! ! D291 D(82,83,85,86) 61.3817 calculate D2E/DX2 analytically ! ! D292 D(82,83,85,87) -179.183 calculate D2E/DX2 analytically ! ! D293 D(82,83,85,88) -59.4786 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 16:07:33 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 -3.576728 -0.524036 1.773390 2 6 0 -4.420867 -0.907917 -0.445329 3 6 0 -5.773163 -1.191046 0.209945 4 6 0 -5.554527 -2.001717 1.489345 5 6 0 -4.461207 -1.374820 2.317848 6 1 0 -6.360196 -1.796828 -0.492615 7 1 0 -6.495827 -1.993371 2.056087 8 1 0 -4.387731 -1.624894 3.370240 9 1 0 -3.937304 -1.851243 -0.705417 10 8 0 -3.550322 -0.176907 0.456984 11 8 0 -4.640325 -0.082758 -1.540295 12 8 0 -6.430514 0.009524 0.564116 13 1 0 -6.498748 0.536777 -0.248996 14 8 0 -5.224823 -3.325181 1.059695 15 1 0 -5.096973 -3.882450 1.843416 16 6 0 -2.421974 0.105071 2.499053 17 8 0 -2.537365 0.479839 3.775460 18 8 0 -1.347941 0.258632 1.938940 19 6 0 -3.789415 0.749006 4.443783 20 1 0 -4.053258 -0.097963 5.081475 21 1 0 -3.603383 1.625410 5.066314 22 1 0 -4.591176 0.949231 3.731628 23 6 0 -2.723541 1.037802 -2.743155 24 6 0 -1.232620 -0.584303 -1.768063 25 6 0 -1.910090 -1.827383 -2.386571 26 6 0 -3.183349 -1.399710 -3.153403 27 6 0 -3.827485 -0.073904 -2.724003 28 1 0 -2.754338 1.495351 -3.738086 29 1 0 -2.183609 -2.493011 -1.555722 30 1 0 -2.824125 -1.206178 -4.176463 31 1 0 -4.557271 0.187553 -3.492328 32 1 0 -1.692252 -0.398343 -0.792528 33 8 0 -1.394941 0.561026 -2.604640 34 8 0 0.135404 -0.702470 -1.481332 35 8 0 -1.133369 -2.536261 -3.332353 36 1 0 -0.400089 -2.976246 -2.851713 37 8 0 -4.182776 -2.398848 -3.150501 38 1 0 -3.796935 -3.189428 -3.562906 39 6 0 -2.989597 2.167440 -1.738535 40 8 0 -4.135759 2.782719 -2.014679 41 8 0 -2.226911 2.493045 -0.847179 42 6 0 2.019570 0.429904 -2.480754 43 6 0 2.818189 -0.564454 -0.393930 44 6 0 3.130796 -1.747147 -1.317807 45 6 0 1.991265 -2.030469 -2.331028 46 6 0 1.090791 -0.795622 -2.556760 47 1 0 2.893682 0.233580 -3.115002 48 1 0 3.265538 -2.623631 -0.667020 49 1 0 2.484811 -2.255239 -3.285689 50 1 0 0.587280 -0.846163 -3.521113 51 1 0 1.998910 -0.831967 0.283051 52 8 0 2.434428 0.619657 -1.126833 53 8 0 3.972009 -0.256862 0.329697 54 8 0 4.299408 -1.482235 -2.077074 55 1 0 4.971896 -1.152528 -1.455449 56 8 0 1.165244 -3.120088 -1.921461 57 1 0 1.686852 -3.937053 -1.977630 58 6 0 1.388157 1.696526 -3.048028 59 8 0 1.256240 2.694462 -2.146006 60 8 0 1.084395 1.783984 -4.212243 61 6 0 0.766849 3.944712 -2.690113 62 1 0 1.381301 4.249215 -3.538754 63 1 0 -0.270468 3.831132 -3.011540 64 1 0 0.845920 4.665822 -1.876765 65 6 0 4.997256 -0.465071 2.488574 66 6 0 6.275340 1.522262 2.248954 67 6 0 5.156091 2.249777 1.480923 68 6 0 3.785571 1.650221 1.850281 69 6 0 3.814797 0.117342 1.711919 70 1 0 4.832716 -0.264525 3.559004 71 1 0 5.328598 2.087716 0.411281 72 1 0 3.558501 1.898294 2.892412 73 1 0 2.884288 -0.315953 2.095835 74 1 0 7.255647 1.816465 1.861161 75 8 0 6.226718 0.118251 2.073883 76 8 0 6.125009 1.903267 3.602650 77 1 0 6.926533 1.649992 4.088270 78 8 0 5.226495 3.641402 1.693202 79 1 0 5.332299 3.768940 2.651989 80 8 0 2.726828 2.210991 1.078853 81 1 0 2.938739 2.052658 0.138455 82 6 0 5.062119 -1.984954 2.325527 83 8 0 6.287313 -2.463754 2.537313 84 8 0 4.081965 -2.661655 2.084418 85 6 0 6.422765 -3.898569 2.458269 86 1 0 6.156668 -4.248895 1.458122 87 1 0 7.471887 -4.100200 2.670390 88 1 0 5.776527 -4.381853 3.194679 89 6 0 -4.517524 3.869646 -1.141897 90 1 0 -3.748170 4.644827 -1.144153 91 1 0 -5.451205 4.252670 -1.551010 92 1 0 -4.663279 3.495878 -0.125826 93 19 0 0.103125 1.711506 0.307432 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0768497 0.0336830 0.0324125 Leave Link 202 at Thu Oct 23 16:07:33 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 9235.1572216635 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 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 16:07:33 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= 1.02D-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= 818 820 822 828 829 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 16:07:36 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 16:07:36 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_input0817-190058/Gau-87268.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 16:07:39 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= 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= -3496.10095327447 DIIS: error= 1.21D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.10095327447 IErMin= 1 ErrMin= 1.21D-08 ErrMax= 1.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-13 BMatP= 6.43D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.28D-09 MaxDP=2.25D-07 OVMax= 3.31D-07 SCF Done: E(RB3LYP) = -3496.10095327 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0075 KE= 3.470076315421D+03 PE=-2.664277359703D+04 EE= 1.044143910667D+04 Leave Link 502 at Thu Oct 23 16:08:19 2014, MaxMem= 1048576000 cpu: 313.1 (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 16:08:19 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 16:08:22 2014, MaxMem= 1048576000 cpu: 30.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Oct 23 16:08:23 2014, MaxMem= 1048576000 cpu: 1.3 (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 16:30:02 2014, MaxMem= 1048576000 cpu: 10362.4 (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= 740000000 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= 2.59D+02 4.61D+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= 7.45D+01 1.48D+00. 279 vectors produced by pass 2 Test12= 1.41D-13 1.00D-09 XBig12= 5.23D-01 4.30D-02. 279 vectors produced by pass 3 Test12= 1.41D-13 1.00D-09 XBig12= 2.13D-03 2.49D-03. 279 vectors produced by pass 4 Test12= 1.41D-13 1.00D-09 XBig12= 3.76D-06 8.95D-05. 234 vectors produced by pass 5 Test12= 1.41D-13 1.00D-09 XBig12= 3.72D-09 2.72D-06. 14 vectors produced by pass 6 Test12= 1.41D-13 1.00D-09 XBig12= 3.16D-12 9.44D-08. 3 vectors produced by pass 7 Test12= 1.41D-13 1.00D-09 XBig12= 3.20D-15 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 1649 with 282 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 369.76 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 19:08:57 2014, MaxMem= 1048576000 cpu: 76092.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -129.83009 -19.29965 -19.29827 -19.29700 -19.28150 Alpha occ. eigenvalues -- -19.27699 -19.27203 -19.27070 -19.27046 -19.26745 Alpha occ. eigenvalues -- -19.26728 -19.26429 -19.25222 -19.25133 -19.24878 Alpha occ. eigenvalues -- -19.24532 -19.24531 -19.24294 -19.23938 -19.23745 Alpha occ. eigenvalues -- -19.23318 -19.23303 -19.22999 -19.22273 -19.22135 Alpha occ. eigenvalues -- -13.26594 -10.60783 -10.60748 -10.60726 -10.43163 Alpha occ. eigenvalues -- -10.42544 -10.41422 -10.40252 -10.39174 -10.38591 Alpha occ. eigenvalues -- -10.38508 -10.37284 -10.36012 -10.35984 -10.35537 Alpha occ. eigenvalues -- -10.35444 -10.35067 -10.34910 -10.34300 -10.34154 Alpha occ. eigenvalues -- -10.33954 -10.33829 -10.33818 -10.33561 -10.33497 Alpha occ. eigenvalues -- -10.33199 -10.33080 -10.32950 -10.32608 -10.32021 Alpha occ. eigenvalues -- -10.31515 -10.29134 -1.43485 -1.21336 -1.20786 Alpha occ. eigenvalues -- -1.20412 -1.19149 -1.18862 -1.18554 -1.17828 Alpha occ. eigenvalues -- -1.16270 -1.14423 -1.13809 -1.13000 -1.12442 Alpha occ. eigenvalues -- -1.12134 -1.11951 -1.11734 -1.11479 -1.11445 Alpha occ. eigenvalues -- -1.11387 -1.11206 -1.10299 -1.10209 -1.09927 Alpha occ. eigenvalues -- -1.09854 -1.08961 -0.90862 -0.90129 -0.89393 Alpha occ. eigenvalues -- -0.89110 -0.86459 -0.86104 -0.85895 -0.85517 Alpha occ. eigenvalues -- -0.83160 -0.82767 -0.81821 -0.80658 -0.80324 Alpha occ. eigenvalues -- -0.80161 -0.80065 -0.78038 -0.77133 -0.76685 Alpha occ. eigenvalues -- -0.75540 -0.74732 -0.74691 -0.73277 -0.72339 Alpha occ. eigenvalues -- -0.69105 -0.68559 -0.68018 -0.67831 -0.66995 Alpha occ. eigenvalues -- -0.66165 -0.65855 -0.65473 -0.65236 -0.64521 Alpha occ. eigenvalues -- -0.64122 -0.63605 -0.63372 -0.63162 -0.62485 Alpha occ. eigenvalues -- -0.62132 -0.61081 -0.60927 -0.60471 -0.60331 Alpha occ. eigenvalues -- -0.59791 -0.59172 -0.58919 -0.58765 -0.58442 Alpha occ. eigenvalues -- -0.58227 -0.58129 -0.57985 -0.57592 -0.57172 Alpha occ. eigenvalues -- -0.57116 -0.56963 -0.56643 -0.56608 -0.56034 Alpha occ. eigenvalues -- -0.55430 -0.55204 -0.55074 -0.54968 -0.54789 Alpha occ. eigenvalues -- -0.54284 -0.54081 -0.53556 -0.52700 -0.52429 Alpha occ. eigenvalues -- -0.52221 -0.51981 -0.51710 -0.51491 -0.51326 Alpha occ. eigenvalues -- -0.51182 -0.50653 -0.49801 -0.49378 -0.49213 Alpha occ. eigenvalues -- -0.48498 -0.48117 -0.48023 -0.47796 -0.47353 Alpha occ. eigenvalues -- -0.46894 -0.46767 -0.46428 -0.46065 -0.45834 Alpha occ. eigenvalues -- -0.45743 -0.45653 -0.45166 -0.44949 -0.44820 Alpha occ. eigenvalues -- -0.44530 -0.44215 -0.43781 -0.43547 -0.43364 Alpha occ. eigenvalues -- -0.43183 -0.41707 -0.41498 -0.41252 -0.40922 Alpha occ. eigenvalues -- -0.40553 -0.40420 -0.40301 -0.40122 -0.39884 Alpha occ. eigenvalues -- -0.39538 -0.39442 -0.38797 -0.38685 -0.38554 Alpha occ. eigenvalues -- -0.38452 -0.38323 -0.37937 -0.37530 -0.37170 Alpha occ. eigenvalues -- -0.36791 -0.36543 -0.36172 -0.35792 -0.35783 Alpha occ. eigenvalues -- -0.34910 -0.33830 -0.33460 -0.33091 Alpha virt. eigenvalues -- -0.14027 -0.09954 -0.08787 -0.08708 -0.08001 Alpha virt. eigenvalues -- -0.07250 -0.06469 -0.06186 -0.04454 -0.03687 Alpha virt. eigenvalues -- -0.02845 -0.01808 -0.01382 -0.01132 -0.00745 Alpha virt. eigenvalues -- -0.00371 -0.00151 0.00168 0.00682 0.00929 Alpha virt. eigenvalues -- 0.01172 0.01569 0.01857 0.02153 0.02446 Alpha virt. eigenvalues -- 0.02971 0.03167 0.03520 0.03657 0.03898 Alpha virt. eigenvalues -- 0.04200 0.04522 0.04731 0.04906 0.05374 Alpha virt. eigenvalues -- 0.05583 0.05676 0.06085 0.06148 0.06584 Alpha virt. eigenvalues -- 0.06737 0.06916 0.07075 0.07177 0.07441 Alpha virt. eigenvalues -- 0.07708 0.07951 0.08015 0.08112 0.08176 Alpha virt. eigenvalues -- 0.08432 0.08757 0.08943 0.09292 0.09558 Alpha virt. eigenvalues -- 0.09822 0.09926 0.10091 0.10380 0.10592 Alpha virt. eigenvalues -- 0.10777 0.11065 0.11277 0.11724 0.12029 Alpha virt. eigenvalues -- 0.12178 0.12446 0.12545 0.13024 0.13237 Alpha virt. eigenvalues -- 0.13448 0.13620 0.13984 0.14760 0.14998 Alpha virt. eigenvalues -- 0.15405 0.15838 0.16355 0.16524 0.16847 Alpha virt. eigenvalues -- 0.17195 0.17738 0.18167 0.18416 0.18598 Alpha virt. eigenvalues -- 0.18938 0.19704 0.19876 0.20205 0.20653 Alpha virt. eigenvalues -- 0.21309 0.21488 0.22055 0.22352 0.23031 Alpha virt. eigenvalues -- 0.23127 0.24015 0.24537 0.25089 0.25397 Alpha virt. eigenvalues -- 0.26022 0.26202 0.27087 0.27433 0.28115 Alpha virt. eigenvalues -- 0.28412 0.28979 0.29926 0.31876 0.32322 Alpha virt. eigenvalues -- 0.33598 0.34008 0.34766 0.39088 0.40430 Alpha virt. eigenvalues -- 0.40846 0.42236 0.42488 0.42833 0.42896 Alpha virt. eigenvalues -- 0.43075 0.43686 0.43729 0.44087 0.44411 Alpha virt. eigenvalues -- 0.44968 0.45343 0.45362 0.45784 0.45911 Alpha virt. eigenvalues -- 0.46324 0.46632 0.46916 0.47539 0.47833 Alpha virt. eigenvalues -- 0.48113 0.48367 0.48619 0.49147 0.49154 Alpha virt. eigenvalues -- 0.49254 0.49355 0.49745 0.49984 0.50446 Alpha virt. eigenvalues -- 0.50548 0.50912 0.51088 0.51820 0.52173 Alpha virt. eigenvalues -- 0.52496 0.52735 0.52941 0.53397 0.53620 Alpha virt. eigenvalues -- 0.54207 0.54558 0.54669 0.55227 0.55619 Alpha virt. eigenvalues -- 0.55843 0.56334 0.56684 0.57300 0.57620 Alpha virt. eigenvalues -- 0.58419 0.58731 0.59557 0.60262 0.60704 Alpha virt. eigenvalues -- 0.60983 0.61620 0.62083 0.62418 0.62708 Alpha virt. eigenvalues -- 0.63278 0.63635 0.63659 0.63946 0.64365 Alpha virt. eigenvalues -- 0.64587 0.64846 0.65387 0.65980 0.66899 Alpha virt. eigenvalues -- 0.67312 0.67740 0.68665 0.69050 0.69272 Alpha virt. eigenvalues -- 0.70324 0.70798 0.71096 0.72118 0.72632 Alpha virt. eigenvalues -- 0.72894 0.73044 0.73170 0.73697 0.74139 Alpha virt. eigenvalues -- 0.74464 0.74841 0.75188 0.75346 0.75566 Alpha virt. eigenvalues -- 0.76009 0.76442 0.76584 0.77008 0.77136 Alpha virt. eigenvalues -- 0.77328 0.77622 0.77717 0.77918 0.78134 Alpha virt. eigenvalues -- 0.78700 0.78749 0.78841 0.79293 0.79714 Alpha virt. eigenvalues -- 0.79893 0.80304 0.80756 0.81034 0.81176 Alpha virt. eigenvalues -- 0.82057 0.82199 0.82696 0.82941 0.83304 Alpha virt. eigenvalues -- 0.83624 0.83750 0.84112 0.84359 0.84558 Alpha virt. eigenvalues -- 0.85022 0.85499 0.86279 0.86365 0.86758 Alpha virt. eigenvalues -- 0.86846 0.87632 0.87909 0.88136 0.88556 Alpha virt. eigenvalues -- 0.88861 0.89430 0.89641 0.89970 0.90308 Alpha virt. eigenvalues -- 0.90797 0.90985 0.91755 0.91904 0.92350 Alpha virt. eigenvalues -- 0.93030 0.93320 0.93645 0.94763 0.94940 Alpha virt. eigenvalues -- 0.95501 0.95809 0.95980 0.96326 0.96856 Alpha virt. eigenvalues -- 0.96936 0.97754 0.98086 0.98414 0.98740 Alpha virt. eigenvalues -- 0.99067 0.99893 1.00376 1.00792 1.01344 Alpha virt. eigenvalues -- 1.01921 1.02178 1.02655 1.02912 1.03481 Alpha virt. eigenvalues -- 1.04427 1.04582 1.05203 1.06011 1.06495 Alpha virt. eigenvalues -- 1.07443 1.07694 1.08002 1.08493 1.08783 Alpha virt. eigenvalues -- 1.09102 1.09988 1.10461 1.11454 1.11572 Alpha virt. eigenvalues -- 1.12030 1.12469 1.12959 1.13986 1.14241 Alpha virt. eigenvalues -- 1.15823 1.15958 1.16897 1.17012 1.17768 Alpha virt. eigenvalues -- 1.18295 1.19105 1.19412 1.19713 1.20442 Alpha virt. eigenvalues -- 1.20564 1.20954 1.22203 1.22743 1.23133 Alpha virt. eigenvalues -- 1.24107 1.25304 1.25378 1.25994 1.26700 Alpha virt. eigenvalues -- 1.27233 1.27683 1.28154 1.28765 1.29323 Alpha virt. eigenvalues -- 1.29619 1.30083 1.31264 1.31736 1.31797 Alpha virt. eigenvalues -- 1.32639 1.33002 1.33831 1.34286 1.35359 Alpha virt. eigenvalues -- 1.35590 1.36379 1.37012 1.37142 1.37796 Alpha virt. eigenvalues -- 1.38852 1.39349 1.39648 1.40607 1.41018 Alpha virt. eigenvalues -- 1.42596 1.42898 1.43381 1.43833 1.44139 Alpha virt. eigenvalues -- 1.44258 1.44693 1.45678 1.46847 1.47227 Alpha virt. eigenvalues -- 1.47676 1.48300 1.49286 1.49996 1.50231 Alpha virt. eigenvalues -- 1.51140 1.51778 1.51862 1.52045 1.52326 Alpha virt. eigenvalues -- 1.52526 1.53199 1.53756 1.54595 1.54954 Alpha virt. eigenvalues -- 1.55899 1.56138 1.56695 1.57449 1.58019 Alpha virt. eigenvalues -- 1.58487 1.58622 1.59031 1.59107 1.59949 Alpha virt. eigenvalues -- 1.60294 1.60691 1.60899 1.61612 1.62131 Alpha virt. eigenvalues -- 1.62614 1.63053 1.64059 1.64330 1.65209 Alpha virt. eigenvalues -- 1.65679 1.66106 1.66304 1.66570 1.66944 Alpha virt. eigenvalues -- 1.67604 1.67929 1.68298 1.68734 1.69328 Alpha virt. eigenvalues -- 1.69999 1.70326 1.70634 1.71483 1.71677 Alpha virt. eigenvalues -- 1.72314 1.72454 1.72867 1.73446 1.74007 Alpha virt. eigenvalues -- 1.74289 1.74699 1.75039 1.75271 1.75910 Alpha virt. eigenvalues -- 1.76273 1.76543 1.76678 1.77134 1.77539 Alpha virt. eigenvalues -- 1.78566 1.79135 1.79589 1.79969 1.80411 Alpha virt. eigenvalues -- 1.80632 1.81245 1.81569 1.82415 1.83147 Alpha virt. eigenvalues -- 1.83487 1.83828 1.84180 1.84652 1.84829 Alpha virt. eigenvalues -- 1.85797 1.86023 1.86262 1.86963 1.87104 Alpha virt. eigenvalues -- 1.87576 1.88922 1.89181 1.89651 1.89857 Alpha virt. eigenvalues -- 1.90074 1.90368 1.90965 1.91417 1.91818 Alpha virt. eigenvalues -- 1.92101 1.92657 1.93171 1.93617 1.93850 Alpha virt. eigenvalues -- 1.93972 1.94759 1.95892 1.96062 1.96517 Alpha virt. eigenvalues -- 1.97216 1.97516 1.98125 1.98587 1.99391 Alpha virt. eigenvalues -- 1.99826 2.00344 2.00758 2.01228 2.01532 Alpha virt. eigenvalues -- 2.01745 2.02404 2.02535 2.02645 2.03322 Alpha virt. eigenvalues -- 2.03535 2.04325 2.04479 2.04609 2.05075 Alpha virt. eigenvalues -- 2.06069 2.06479 2.06549 2.07116 2.07657 Alpha virt. eigenvalues -- 2.08421 2.09660 2.10419 2.10762 2.11036 Alpha virt. eigenvalues -- 2.11686 2.12760 2.13007 2.13208 2.13656 Alpha virt. eigenvalues -- 2.14023 2.14929 2.15301 2.16670 2.17164 Alpha virt. eigenvalues -- 2.17939 2.18308 2.18578 2.18964 2.19497 Alpha virt. eigenvalues -- 2.20010 2.20198 2.21167 2.21531 2.21787 Alpha virt. eigenvalues -- 2.21912 2.23419 2.23721 2.24343 2.25073 Alpha virt. eigenvalues -- 2.26105 2.26254 2.26966 2.27030 2.27297 Alpha virt. eigenvalues -- 2.27853 2.29678 2.30022 2.31232 2.31836 Alpha virt. eigenvalues -- 2.32474 2.33074 2.33850 2.34572 2.35280 Alpha virt. eigenvalues -- 2.37096 2.37561 2.38613 2.39027 2.39255 Alpha virt. eigenvalues -- 2.39560 2.39905 2.40222 2.40355 2.41447 Alpha virt. eigenvalues -- 2.42566 2.43663 2.44144 2.44775 2.45630 Alpha virt. eigenvalues -- 2.45941 2.46145 2.46731 2.46933 2.47470 Alpha virt. eigenvalues -- 2.48059 2.48894 2.50316 2.50680 2.51692 Alpha virt. eigenvalues -- 2.52029 2.52522 2.53223 2.53637 2.54731 Alpha virt. eigenvalues -- 2.55416 2.56102 2.56895 2.57513 2.58196 Alpha virt. eigenvalues -- 2.58807 2.60094 2.60247 2.61429 2.61922 Alpha virt. eigenvalues -- 2.62177 2.62874 2.62967 2.63770 2.64544 Alpha virt. eigenvalues -- 2.65859 2.65999 2.69572 2.70009 2.70515 Alpha virt. eigenvalues -- 2.70948 2.72347 2.72834 2.74761 2.75086 Alpha virt. eigenvalues -- 2.76920 2.77797 2.79503 2.80375 2.81158 Alpha virt. eigenvalues -- 2.81721 2.82676 2.84476 2.85127 2.85383 Alpha virt. eigenvalues -- 2.85880 2.86941 2.87498 2.89389 2.89909 Alpha virt. eigenvalues -- 2.90260 2.90531 2.91215 2.91838 2.92727 Alpha virt. eigenvalues -- 2.93404 2.93947 2.95279 2.96672 2.98368 Alpha virt. eigenvalues -- 2.99794 3.00175 3.01028 3.02221 3.02661 Alpha virt. eigenvalues -- 3.04517 3.07496 3.08749 3.10474 3.11038 Alpha virt. eigenvalues -- 3.12084 3.16312 3.63619 3.71438 3.73184 Alpha virt. eigenvalues -- 3.75816 3.76456 3.78646 3.83053 3.85002 Alpha virt. eigenvalues -- 3.85219 3.88655 3.91212 3.93235 3.94993 Alpha virt. eigenvalues -- 3.96794 3.99605 4.00454 4.01599 4.05752 Alpha virt. eigenvalues -- 4.05944 4.09104 4.14997 4.16153 4.16853 Alpha virt. eigenvalues -- 4.17282 4.17901 4.19937 4.21067 4.21448 Alpha virt. eigenvalues -- 4.22918 4.25158 4.26043 4.29145 4.31052 Alpha virt. eigenvalues -- 4.31710 4.35700 4.40084 4.41916 4.42220 Alpha virt. eigenvalues -- 4.44998 4.46948 4.49217 4.52288 4.53137 Alpha virt. eigenvalues -- 4.54898 4.59070 4.60328 4.60970 4.64844 Alpha virt. eigenvalues -- 4.65791 4.66333 4.77505 4.90592 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.328446 2 C 0.353432 3 C 0.070690 4 C 0.081510 5 C -0.200512 6 H 0.177204 7 H 0.165748 8 H 0.160386 9 H 0.185542 10 O -0.533456 11 O -0.527392 12 O -0.633154 13 H 0.415876 14 O -0.619167 15 H 0.404189 16 C 0.591771 17 O -0.428031 18 O -0.489267 19 C -0.245798 20 H 0.182966 21 H 0.198494 22 H 0.193625 23 C 0.013944 24 C 0.311643 25 C 0.082227 26 C 0.091270 27 C 0.104397 28 H 0.206285 29 H 0.154171 30 H 0.175765 31 H 0.189513 32 H 0.182674 33 O -0.504913 34 O -0.525116 35 O -0.671148 36 H 0.441295 37 O -0.624359 38 H 0.417980 39 C 0.673925 40 O -0.433107 41 O -0.514666 42 C 0.051379 43 C 0.371826 44 C 0.048997 45 C 0.127153 46 C 0.029014 47 H 0.216049 48 H 0.171679 49 H 0.186308 50 H 0.222207 51 H 0.169581 52 O -0.566919 53 O -0.520539 54 O -0.636156 55 H 0.424502 56 O -0.640537 57 H 0.423610 58 C 0.646779 59 O -0.474794 60 O -0.458284 61 C -0.241031 62 H 0.203567 63 H 0.186432 64 H 0.186960 65 C 0.023940 66 C 0.285526 67 C 0.101915 68 C 0.104068 69 C 0.085873 70 H 0.184619 71 H 0.162242 72 H 0.167141 73 H 0.171652 74 H 0.166391 75 O -0.479135 76 O -0.629097 77 H 0.420520 78 O -0.615751 79 H 0.409839 80 O -0.664120 81 H 0.441881 82 C 0.640324 83 O -0.430230 84 O -0.492216 85 C -0.227429 86 H 0.174502 87 H 0.186330 88 H 0.181895 89 C -0.240945 90 H 0.189124 91 H 0.193655 92 H 0.190855 93 K 0.563968 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328446 2 C 0.538974 3 C 0.247894 4 C 0.247258 5 C -0.040127 10 O -0.533456 11 O -0.527392 12 O -0.217278 14 O -0.214979 16 C 0.591771 17 O -0.428031 18 O -0.489267 19 C 0.329287 23 C 0.220229 24 C 0.494316 25 C 0.236398 26 C 0.267035 27 C 0.293911 33 O -0.504913 34 O -0.525116 35 O -0.229853 37 O -0.206379 39 C 0.673925 40 O -0.433107 41 O -0.514666 42 C 0.267428 43 C 0.541407 44 C 0.220675 45 C 0.313461 46 C 0.251221 52 O -0.566919 53 O -0.520539 54 O -0.211654 56 O -0.216927 58 C 0.646779 59 O -0.474794 60 O -0.458284 61 C 0.335928 65 C 0.208558 66 C 0.451917 67 C 0.264157 68 C 0.271208 69 C 0.257526 75 O -0.479135 76 O -0.208577 78 O -0.205912 80 O -0.222239 82 C 0.640324 83 O -0.430230 84 O -0.492216 85 C 0.315298 89 C 0.332689 93 K 0.563968 APT charges: 1 1 C 0.349517 2 C 0.787678 3 C 0.360560 4 C 0.505072 5 C -0.220286 6 H -0.022352 7 H -0.061464 8 H 0.035277 9 H -0.003727 10 O -0.810390 11 O -0.797708 12 O -0.569404 13 H 0.286278 14 O -0.588210 15 H 0.269803 16 C 1.380757 17 O -0.851966 18 O -0.955022 19 C 0.460582 20 H -0.008739 21 H 0.004970 22 H 0.010059 23 C 0.348303 24 C 0.895365 25 C 0.328224 26 C 0.429456 27 C 0.518754 28 H -0.010358 29 H -0.059343 30 H -0.031931 31 H -0.032932 32 H -0.005843 33 O -0.775725 34 O -0.856748 35 O -0.720250 36 H 0.417093 37 O -0.613420 38 H 0.279319 39 C 1.058838 40 O -0.839211 41 O -0.735639 42 C 0.344662 43 C 0.970448 44 C 0.320271 45 C 0.433728 46 C 0.432935 47 H 0.006732 48 H -0.037059 49 H -0.041528 50 H 0.037513 51 H -0.048171 52 O -0.860508 53 O -0.900856 54 O -0.591538 55 H 0.293511 56 O -0.630444 57 H 0.258998 58 C 1.021442 59 O -0.820112 60 O -0.661283 61 C 0.466425 62 H 0.006919 63 H -0.018442 64 H 0.012713 65 C 0.366262 66 C 0.881032 67 C 0.382906 68 C 0.418597 69 C 0.426492 70 H -0.021547 71 H -0.020935 72 H -0.017079 73 H -0.032955 74 H -0.066645 75 O -0.777125 76 O -0.660798 77 H 0.279678 78 O -0.609979 79 H 0.294672 80 O -0.743928 81 H 0.347890 82 C 1.117693 83 O -0.859820 84 O -0.720440 85 C 0.492058 86 H -0.018094 87 H 0.006744 88 H -0.012320 89 C 0.471904 90 H -0.007547 91 H 0.015396 92 H -0.009750 93 K 0.926046 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.349517 2 C 0.783951 3 C 0.338207 4 C 0.443608 5 C -0.185009 10 O -0.810390 11 O -0.797708 12 O -0.283126 14 O -0.318406 16 C 1.380757 17 O -0.851966 18 O -0.955022 19 C 0.466872 23 C 0.337945 24 C 0.889522 25 C 0.268881 26 C 0.397525 27 C 0.485822 33 O -0.775725 34 O -0.856748 35 O -0.303158 37 O -0.334101 39 C 1.058838 40 O -0.839211 41 O -0.735639 42 C 0.351393 43 C 0.922277 44 C 0.283212 45 C 0.392200 46 C 0.470448 52 O -0.860508 53 O -0.900856 54 O -0.298027 56 O -0.371445 58 C 1.021442 59 O -0.820112 60 O -0.661283 61 C 0.467616 65 C 0.344715 66 C 0.814387 67 C 0.361971 68 C 0.401517 69 C 0.393536 75 O -0.777125 76 O -0.381121 78 O -0.315308 80 O -0.396038 82 C 1.117693 83 O -0.859820 84 O -0.720440 85 C 0.468388 89 C 0.470003 93 K 0.926046 Electronic spatial extent (au): = 36149.2447 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9310 Y= 0.0363 Z= 4.3936 Tot= 4.4913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -203.1392 YY= -252.0001 ZZ= -260.2280 XY= -21.3712 XZ= 13.1770 YZ= -4.1418 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 35.3165 YY= -13.5443 ZZ= -21.7722 XY= -21.3712 XZ= 13.1770 YZ= -4.1418 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 119.7307 YYY= -81.0575 ZZZ= 309.8536 XYY= -58.1200 XXY= -43.8931 XXZ= 307.6025 XZZ= -62.2026 YZZ= -23.2306 YYZ= 18.4314 XYZ= 50.4229 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23689.6735 YYYY= -6277.7790 ZZZZ= -8982.4033 XXXY= -694.8758 XXXZ= -658.4285 YYYX= -842.9223 YYYZ= -43.1157 ZZZX= -1727.7574 ZZZY= 320.9041 XXYY= -4734.5037 XXZZ= -4678.3743 YYZZ= -2373.3671 XXYZ= -202.3527 YYXZ= -528.8794 ZZXY= 73.9219 N-N= 9.235157221663D+03 E-N=-2.664277357025D+04 KE= 3.470076315421D+03 Exact polarizability: 396.919 2.056 358.702 16.587 3.239 353.653 Approx polarizability: 531.156 18.973 497.712 2.093 3.707 522.027 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Oct 23 19:08:59 2014, MaxMem= 1048576000 cpu: 14.5 (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 19:09:01 2014, MaxMem= 1048576000 cpu: 17.4 (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 19:09:01 2014, MaxMem= 1048576000 cpu: 0.2 (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 19:45:22 2014, MaxMem= 1048576000 cpu: 17410.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.66271419D-01 1.42812321D-02 1.72857508D+00 Polarizability= 3.96919225D+02 2.05559052D+00 3.58701707D+02 1.65872609D+01 3.23854707D+00 3.53652764D+02 Full mass-weighted force constant matrix: Low frequencies --- -0.0016 -0.0014 0.0007 1.9612 2.9625 4.5584 Low frequencies --- 12.5530 16.8334 20.4823 Diagonal vibrational polarizability: 347.6701216 251.8445611 317.6445530 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 -- 12.5120 16.8041 20.4784 Red. masses -- 6.7983 5.9526 5.6052 Frc consts -- 0.0006 0.0010 0.0014 IR Inten -- 0.1557 0.2385 0.0939 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.02 0.03 0.01 0.06 0.02 -0.02 0.00 -0.02 2 6 0.06 -0.01 0.04 0.03 -0.03 0.02 0.00 -0.04 -0.02 3 6 0.07 -0.03 0.06 0.04 -0.05 0.03 0.00 -0.06 -0.02 4 6 0.11 -0.04 0.05 0.06 -0.01 0.05 0.02 -0.05 -0.01 5 6 0.12 -0.04 0.03 0.03 0.06 0.05 -0.01 -0.01 -0.01 6 1 0.07 -0.03 0.07 0.06 -0.09 0.05 0.01 -0.07 -0.02 7 1 0.12 -0.05 0.07 0.06 -0.03 0.04 0.01 -0.07 -0.02 8 1 0.15 -0.05 0.03 0.02 0.11 0.06 -0.01 0.01 0.00 9 1 0.06 0.00 0.03 0.06 -0.02 0.04 0.01 -0.03 -0.02 10 8 0.06 0.00 0.03 0.02 0.01 0.01 -0.01 -0.02 -0.02 11 8 0.03 0.00 0.05 0.01 -0.06 0.01 -0.02 -0.04 -0.02 12 8 0.06 -0.04 0.09 0.01 -0.06 0.00 -0.02 -0.07 -0.03 13 1 0.04 -0.03 0.09 -0.01 -0.09 -0.02 -0.03 -0.07 -0.03 14 8 0.11 -0.03 0.04 0.12 -0.01 0.09 0.05 -0.04 -0.01 15 1 0.13 -0.04 0.03 0.14 0.02 0.11 0.07 -0.03 0.00 16 6 0.11 -0.02 0.01 -0.02 0.13 0.01 -0.04 0.03 -0.01 17 8 0.15 -0.06 0.02 -0.08 0.22 -0.02 -0.08 0.09 -0.03 18 8 0.09 0.01 -0.02 0.00 0.09 0.04 -0.03 0.01 0.01 19 6 0.17 -0.09 0.07 -0.11 0.25 -0.09 -0.10 0.10 -0.08 20 1 0.20 -0.11 0.06 -0.12 0.29 -0.04 -0.11 0.12 -0.06 21 1 0.18 -0.10 0.08 -0.15 0.30 -0.15 -0.13 0.13 -0.11 22 1 0.14 -0.08 0.10 -0.08 0.18 -0.14 -0.08 0.06 -0.12 23 6 -0.02 0.00 -0.01 -0.01 -0.04 0.00 -0.01 0.02 0.04 24 6 0.00 0.01 -0.03 0.01 -0.02 -0.01 0.00 0.00 -0.01 25 6 0.01 0.01 -0.02 0.02 -0.03 0.00 0.01 0.01 -0.03 26 6 -0.02 0.00 0.01 0.01 -0.04 0.01 0.01 0.02 -0.03 27 6 -0.01 -0.01 0.02 0.00 -0.05 0.01 0.00 0.00 0.00 28 1 -0.04 -0.02 -0.02 -0.02 -0.04 0.00 -0.01 0.05 0.06 29 1 0.04 0.00 -0.02 0.04 -0.03 0.00 0.01 0.00 -0.04 30 1 -0.04 0.00 0.00 0.00 -0.04 0.00 0.02 0.05 -0.02 31 1 -0.03 -0.01 0.04 0.00 -0.05 0.01 0.01 0.02 0.00 32 1 0.01 0.01 -0.03 0.02 -0.02 0.00 0.01 -0.02 0.00 33 8 -0.01 0.01 -0.03 0.00 -0.02 0.00 -0.01 0.02 0.02 34 8 0.01 0.02 -0.04 0.02 0.00 -0.01 0.01 0.01 -0.01 35 8 0.00 0.02 -0.05 0.03 -0.01 -0.01 0.02 0.03 -0.04 36 1 0.01 0.02 -0.06 0.04 0.00 -0.02 0.01 0.02 -0.04 37 8 -0.01 -0.01 0.04 0.02 -0.05 0.02 0.02 0.01 -0.06 38 1 -0.02 -0.01 0.03 0.02 -0.05 0.02 0.04 0.03 -0.07 39 6 -0.01 0.01 -0.03 -0.01 -0.03 0.00 -0.01 -0.02 0.08 40 8 -0.02 0.00 -0.03 -0.03 -0.05 0.00 -0.03 -0.03 0.12 41 8 -0.01 0.03 -0.04 -0.01 -0.01 -0.02 0.00 -0.04 0.08 42 6 0.00 0.02 -0.04 0.00 0.02 -0.01 0.00 0.02 0.00 43 6 -0.02 0.02 -0.03 0.01 0.01 -0.03 0.01 0.00 -0.01 44 6 -0.01 0.02 -0.02 0.03 0.03 -0.04 0.01 0.01 -0.02 45 6 0.01 0.02 -0.04 0.03 0.02 -0.04 0.01 0.02 -0.03 46 6 0.00 0.02 -0.04 0.01 0.01 -0.02 0.00 0.02 -0.01 47 1 0.01 0.02 -0.04 0.00 0.04 -0.02 0.00 0.03 -0.01 48 1 -0.02 0.02 -0.02 0.04 0.02 -0.05 0.01 0.00 -0.03 49 1 0.02 0.03 -0.04 0.03 0.04 -0.04 0.01 0.03 -0.03 50 1 0.00 0.02 -0.04 0.01 0.02 -0.02 0.00 0.03 -0.01 51 1 -0.04 0.03 -0.05 0.01 0.00 -0.03 0.01 -0.01 -0.01 52 8 0.00 0.02 -0.04 0.00 0.02 -0.01 0.01 0.01 0.00 53 8 -0.04 0.02 0.00 0.00 0.02 -0.01 0.01 -0.01 -0.01 54 8 0.00 0.02 -0.01 0.02 0.05 -0.04 0.01 0.02 -0.02 55 1 -0.01 0.02 0.00 0.02 0.05 -0.04 0.01 0.01 -0.02 56 8 0.00 0.02 -0.06 0.04 0.01 -0.04 0.01 0.01 -0.04 57 1 0.01 0.02 -0.05 0.05 0.02 -0.05 0.01 0.01 -0.05 58 6 0.01 0.02 -0.05 -0.01 0.02 -0.01 0.00 0.03 0.02 59 8 0.01 0.02 -0.06 -0.02 0.02 -0.01 0.00 0.02 0.03 60 8 0.00 0.00 -0.05 -0.02 0.02 0.00 -0.01 0.04 0.02 61 6 0.01 0.02 -0.07 -0.03 0.01 0.00 0.00 0.02 0.05 62 1 0.01 0.01 -0.08 -0.04 0.02 -0.01 -0.01 0.03 0.05 63 1 0.01 0.02 -0.07 -0.03 0.01 0.01 0.00 0.03 0.05 64 1 0.01 0.03 -0.08 -0.03 0.02 0.00 0.00 0.01 0.06 65 6 -0.11 0.00 0.03 -0.02 -0.05 -0.01 0.00 0.01 0.00 66 6 -0.05 -0.04 0.06 -0.02 -0.04 0.08 0.06 -0.03 -0.08 67 6 -0.01 -0.01 0.02 -0.01 -0.02 0.09 0.07 -0.02 -0.09 68 6 -0.04 0.02 -0.01 -0.02 -0.03 0.04 0.05 0.03 -0.05 69 6 -0.07 0.02 -0.01 -0.01 -0.03 0.00 0.01 0.02 -0.02 70 1 -0.14 0.01 0.02 -0.04 -0.09 0.00 0.01 0.06 -0.01 71 1 0.02 -0.02 0.03 0.01 0.02 0.08 0.05 -0.06 -0.09 72 1 -0.06 0.03 -0.02 -0.04 -0.06 0.04 0.08 0.05 -0.05 73 1 -0.09 0.05 -0.04 -0.01 -0.04 -0.03 0.00 0.06 -0.02 74 1 -0.03 -0.06 0.09 -0.02 -0.02 0.12 0.06 -0.08 -0.11 75 8 -0.08 -0.04 0.07 -0.02 -0.03 0.03 0.01 -0.04 -0.04 76 8 -0.09 -0.03 0.06 -0.05 -0.09 0.10 0.09 0.01 -0.09 77 1 -0.11 -0.05 0.08 -0.06 -0.10 0.10 0.09 0.00 -0.10 78 8 0.02 -0.01 0.02 -0.02 -0.02 0.13 0.11 -0.02 -0.13 79 1 -0.01 -0.01 0.02 -0.04 -0.05 0.14 0.13 0.01 -0.14 80 8 0.00 0.05 -0.05 0.00 -0.01 0.03 0.05 0.04 -0.04 81 1 0.02 0.03 -0.04 0.02 0.00 0.03 0.03 0.02 -0.04 82 6 -0.15 -0.01 0.04 -0.02 -0.04 -0.07 -0.05 0.01 0.06 83 8 -0.17 -0.04 0.10 -0.01 -0.05 -0.09 -0.08 -0.03 0.14 84 8 -0.15 0.02 0.00 -0.01 -0.04 -0.09 -0.06 0.03 0.03 85 6 -0.20 -0.04 0.11 -0.01 -0.05 -0.15 -0.12 -0.03 0.22 86 1 -0.17 -0.04 0.10 -0.01 0.00 -0.17 -0.08 -0.07 0.22 87 1 -0.22 -0.07 0.15 -0.01 -0.05 -0.16 -0.14 -0.06 0.28 88 1 -0.25 -0.02 0.09 -0.01 -0.08 -0.17 -0.17 0.02 0.21 89 6 -0.01 0.01 -0.04 -0.03 -0.05 0.00 -0.04 -0.08 0.17 90 1 -0.02 0.02 -0.07 -0.04 -0.04 -0.01 -0.05 -0.07 0.20 91 1 -0.03 0.00 -0.03 -0.04 -0.06 0.00 -0.05 -0.07 0.19 92 1 0.01 0.03 -0.03 -0.02 -0.04 0.00 -0.03 -0.12 0.16 93 19 0.01 0.05 -0.06 0.01 0.02 -0.01 0.03 -0.01 0.03 4 5 6 A A A Frequencies -- 25.3878 30.6895 32.4559 Red. masses -- 6.3748 5.7965 6.3673 Frc consts -- 0.0024 0.0032 0.0040 IR Inten -- 1.8053 0.4361 0.1252 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.06 0.00 0.00 -0.01 -0.03 -0.01 0.02 2 6 0.07 0.03 0.03 0.01 0.00 -0.01 0.00 0.00 0.01 3 6 0.07 -0.06 0.00 0.02 -0.06 -0.02 -0.02 0.03 -0.02 4 6 0.09 -0.09 -0.02 0.05 -0.07 -0.03 -0.06 0.03 -0.01 5 6 0.04 -0.05 0.02 0.03 -0.04 -0.02 -0.06 0.01 0.00 6 1 0.11 -0.07 -0.03 0.04 -0.07 -0.03 -0.02 0.04 -0.03 7 1 0.08 -0.17 -0.04 0.05 -0.11 -0.03 -0.07 0.06 -0.02 8 1 0.03 -0.06 0.02 0.05 -0.06 -0.03 -0.08 0.00 0.00 9 1 0.11 0.05 0.02 0.04 0.01 -0.01 -0.02 -0.01 0.02 10 8 0.02 0.04 0.06 -0.02 0.02 -0.01 0.00 -0.01 0.02 11 8 0.05 0.05 0.05 -0.01 -0.01 -0.01 0.03 0.00 0.00 12 8 0.00 -0.11 0.03 -0.02 -0.09 0.00 0.00 0.04 -0.03 13 1 -0.01 -0.08 0.05 -0.04 -0.08 0.01 0.02 0.04 -0.04 14 8 0.19 -0.06 -0.06 0.10 -0.05 -0.05 -0.09 0.02 0.00 15 1 0.21 -0.07 -0.08 0.12 -0.06 -0.06 -0.11 0.02 0.01 16 6 -0.04 0.05 0.10 -0.02 0.03 -0.01 -0.03 -0.03 0.04 17 8 -0.10 0.03 0.10 -0.02 0.01 -0.01 -0.04 -0.05 0.04 18 8 -0.03 0.11 0.13 -0.02 0.07 -0.01 -0.03 -0.02 0.04 19 6 -0.14 -0.03 0.06 -0.03 -0.05 0.01 -0.04 -0.05 0.05 20 1 -0.12 -0.05 0.04 0.01 -0.07 -0.01 -0.05 -0.06 0.03 21 1 -0.20 -0.03 0.08 -0.06 -0.05 0.02 -0.03 -0.07 0.06 22 1 -0.12 -0.06 0.04 -0.04 -0.07 0.01 -0.03 -0.03 0.05 23 6 0.01 0.01 -0.03 -0.01 0.02 0.01 0.04 -0.06 -0.03 24 6 -0.01 -0.01 -0.02 -0.01 0.02 0.00 0.02 -0.04 0.02 25 6 -0.01 0.00 -0.04 0.00 0.02 -0.01 0.02 -0.05 0.05 26 6 -0.03 0.02 0.00 0.00 0.02 -0.02 0.02 -0.07 0.04 27 6 0.00 0.03 0.01 0.00 0.02 -0.01 0.03 -0.05 0.00 28 1 0.02 -0.03 -0.05 -0.01 0.03 0.02 0.05 -0.08 -0.04 29 1 0.01 -0.02 -0.05 -0.01 0.02 -0.02 0.02 -0.04 0.06 30 1 -0.06 0.00 -0.01 0.01 0.04 -0.01 0.02 -0.10 0.03 31 1 -0.02 0.03 0.04 0.00 0.02 -0.01 0.03 -0.06 -0.01 32 1 -0.02 -0.02 -0.02 -0.02 0.02 0.00 0.02 -0.01 0.01 33 8 0.01 0.00 0.00 -0.01 0.02 0.01 0.03 -0.07 -0.01 34 8 -0.01 -0.02 -0.01 -0.01 0.02 0.02 0.02 -0.04 0.02 35 8 -0.02 0.03 -0.07 0.00 0.02 -0.01 0.02 -0.06 0.06 36 1 -0.02 0.02 -0.08 -0.01 0.01 0.00 0.05 -0.03 0.06 37 8 -0.05 0.03 0.04 0.01 0.02 -0.04 0.01 -0.06 0.07 38 1 -0.08 0.02 0.02 0.02 0.03 -0.04 0.00 -0.07 0.09 39 6 0.02 0.05 -0.08 -0.01 0.01 0.02 0.05 -0.03 -0.06 40 8 0.05 0.07 -0.13 -0.02 0.00 0.04 0.08 0.00 -0.10 41 8 0.01 0.06 -0.07 0.00 0.02 0.01 0.05 -0.03 -0.06 42 6 -0.01 0.00 0.02 0.02 -0.03 0.03 -0.03 0.04 0.02 43 6 -0.02 -0.04 0.01 -0.02 0.00 0.06 0.02 0.03 -0.01 44 6 -0.02 -0.03 -0.01 -0.04 -0.03 0.09 0.06 0.06 -0.03 45 6 -0.01 0.00 -0.03 -0.03 -0.02 0.07 0.06 0.04 -0.02 46 6 -0.01 0.00 -0.01 0.00 -0.01 0.03 0.01 0.01 0.01 47 1 -0.01 0.01 0.02 0.03 -0.05 0.05 -0.03 0.08 0.01 48 1 -0.04 -0.04 -0.02 -0.07 -0.02 0.11 0.09 0.05 -0.05 49 1 0.00 0.02 -0.03 -0.01 -0.05 0.08 0.05 0.07 -0.03 50 1 -0.01 0.02 -0.01 0.01 -0.02 0.03 0.00 0.01 0.01 51 1 -0.02 -0.04 0.00 -0.03 0.03 0.06 0.03 -0.01 -0.01 52 8 -0.02 -0.03 0.02 0.00 -0.01 0.03 -0.02 0.03 0.02 53 8 -0.02 -0.05 0.00 -0.02 -0.01 0.05 0.01 0.05 -0.01 54 8 -0.01 -0.03 0.00 -0.02 -0.07 0.10 0.04 0.12 -0.04 55 1 -0.02 -0.04 0.02 -0.03 -0.06 0.10 0.03 0.13 -0.04 56 8 -0.02 -0.01 -0.07 -0.05 0.00 0.07 0.10 0.00 -0.03 57 1 -0.02 -0.01 -0.09 -0.06 -0.01 0.10 0.12 0.02 -0.07 58 6 0.00 0.01 0.04 0.05 -0.03 0.00 -0.07 0.03 0.04 59 8 0.02 0.00 0.06 0.04 -0.01 -0.03 -0.09 0.01 0.06 60 8 -0.01 0.03 0.04 0.06 -0.05 -0.01 -0.08 0.04 0.05 61 6 0.03 0.02 0.08 0.07 -0.02 -0.06 -0.13 0.01 0.09 62 1 0.02 0.01 0.07 0.09 -0.04 -0.05 -0.15 0.03 0.08 63 1 0.02 0.04 0.10 0.07 -0.01 -0.08 -0.13 -0.01 0.11 64 1 0.07 0.01 0.09 0.06 0.00 -0.07 -0.13 0.00 0.10 65 6 0.01 -0.01 -0.01 0.00 0.02 0.04 -0.01 0.02 0.00 66 6 -0.01 0.00 -0.07 0.02 0.00 -0.01 0.05 -0.03 -0.02 67 6 -0.04 -0.02 -0.06 0.04 0.00 -0.03 0.07 0.01 -0.02 68 6 -0.02 -0.03 -0.01 0.03 0.04 0.00 0.05 0.06 -0.01 69 6 -0.01 -0.03 0.00 0.00 0.04 0.04 0.01 0.06 -0.01 70 1 0.03 0.01 -0.01 0.01 0.02 0.04 -0.01 0.02 0.00 71 1 -0.06 -0.04 -0.06 0.03 -0.03 -0.02 0.06 -0.01 -0.02 72 1 0.00 -0.03 -0.01 0.04 0.07 0.00 0.07 0.07 -0.01 73 1 0.00 -0.04 0.02 0.00 0.06 0.06 -0.01 0.08 -0.02 74 1 -0.02 0.00 -0.10 0.03 -0.02 -0.02 0.06 -0.06 -0.02 75 8 0.00 0.00 -0.04 0.00 0.00 0.02 0.01 -0.03 -0.01 76 8 0.02 0.02 -0.07 0.03 0.04 -0.02 0.07 -0.01 -0.02 77 1 0.03 0.04 -0.09 0.03 0.04 -0.02 0.06 -0.03 -0.02 78 8 -0.05 -0.02 -0.08 0.06 0.01 -0.07 0.13 0.01 -0.04 79 1 -0.03 0.00 -0.08 0.07 0.03 -0.07 0.13 0.01 -0.04 80 8 -0.05 -0.05 0.01 0.03 0.04 0.00 0.06 0.08 -0.01 81 1 -0.06 -0.04 0.01 0.02 0.01 0.00 0.04 0.06 -0.01 82 6 0.03 -0.01 0.02 -0.05 0.02 0.03 -0.08 0.01 -0.01 83 8 0.03 0.01 0.04 -0.02 -0.01 -0.23 -0.09 -0.04 -0.09 84 8 0.04 -0.03 0.03 -0.12 0.05 0.21 -0.13 0.06 0.03 85 6 0.05 0.01 0.08 -0.08 -0.01 -0.27 -0.17 -0.05 -0.11 86 1 0.06 -0.02 0.09 -0.30 0.00 -0.22 -0.24 -0.03 -0.10 87 1 0.05 0.03 0.09 -0.04 -0.05 -0.50 -0.17 -0.10 -0.17 88 1 0.05 0.02 0.09 0.06 -0.01 -0.14 -0.15 -0.03 -0.08 89 6 0.06 0.13 -0.19 -0.03 -0.01 0.05 0.10 0.04 -0.14 90 1 0.08 0.12 -0.24 -0.04 0.00 0.05 0.12 0.02 -0.16 91 1 0.07 0.12 -0.21 -0.04 -0.02 0.07 0.12 0.05 -0.16 92 1 0.06 0.19 -0.17 -0.01 -0.02 0.05 0.08 0.08 -0.13 93 19 -0.05 -0.02 0.02 0.01 0.04 -0.01 0.01 -0.03 0.07 7 8 9 A A A Frequencies -- 38.7995 42.6803 45.4208 Red. masses -- 6.9763 7.1766 6.2916 Frc consts -- 0.0062 0.0077 0.0076 IR Inten -- 3.7345 0.2979 1.0092 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.02 -0.03 0.03 0.00 -0.01 0.04 -0.02 2 6 0.03 -0.01 0.01 0.01 0.04 -0.01 -0.01 -0.01 -0.01 3 6 0.02 0.05 0.02 0.00 -0.01 -0.04 -0.01 -0.02 -0.01 4 6 -0.01 0.05 0.03 0.02 -0.03 -0.05 -0.01 0.03 0.02 5 6 0.00 0.02 0.03 -0.01 -0.02 -0.03 0.00 0.04 0.00 6 1 -0.01 0.08 0.03 0.03 -0.02 -0.06 0.00 -0.06 0.00 7 1 -0.02 0.08 0.02 0.01 -0.08 -0.06 -0.01 0.05 0.02 8 1 -0.03 0.06 0.04 0.00 -0.05 -0.04 0.02 0.04 -0.01 9 1 -0.02 -0.03 -0.01 0.04 0.06 0.00 0.01 -0.01 0.02 10 8 0.08 -0.07 0.01 -0.04 0.07 0.01 -0.04 0.03 -0.03 11 8 0.05 0.02 0.03 0.00 0.03 -0.01 -0.03 -0.05 -0.03 12 8 0.08 0.09 0.02 -0.04 -0.04 -0.02 -0.04 -0.02 -0.06 13 1 0.09 0.08 0.02 -0.05 -0.02 -0.01 -0.03 -0.04 -0.07 14 8 -0.05 0.04 0.03 0.07 -0.01 -0.08 -0.02 0.01 0.07 15 1 -0.06 0.04 0.04 0.07 -0.03 -0.09 -0.03 0.03 0.09 16 6 0.05 -0.06 0.02 -0.05 0.04 0.02 0.02 0.02 -0.05 17 8 0.02 0.03 -0.01 -0.06 -0.01 0.04 0.08 0.00 -0.04 18 8 0.08 -0.16 0.05 -0.05 0.08 0.03 0.00 0.02 -0.10 19 6 0.00 0.16 -0.09 -0.06 -0.08 0.05 0.11 -0.02 0.03 20 1 -0.08 0.22 -0.04 -0.03 -0.12 0.02 0.14 -0.03 0.02 21 1 0.03 0.19 -0.14 -0.09 -0.10 0.09 0.14 -0.03 0.04 22 1 0.05 0.15 -0.14 -0.07 -0.08 0.06 0.07 0.00 0.07 23 6 0.05 0.02 0.05 0.09 0.04 0.12 0.03 -0.01 0.08 24 6 0.03 -0.04 0.01 0.04 -0.05 0.10 0.02 -0.06 0.09 25 6 0.01 -0.01 -0.04 -0.01 0.00 0.03 0.01 -0.03 0.01 26 6 0.01 0.03 -0.02 0.04 0.07 0.00 0.04 0.00 -0.01 27 6 0.04 0.03 0.02 0.06 0.07 0.03 0.03 -0.01 0.01 28 1 0.07 0.03 0.05 0.16 0.05 0.12 0.10 -0.04 0.06 29 1 0.01 -0.03 -0.07 -0.07 -0.01 0.00 -0.02 -0.06 -0.03 30 1 0.01 0.06 -0.02 0.09 0.11 0.02 0.07 0.04 0.00 31 1 0.04 0.06 0.03 0.10 0.13 0.01 0.06 0.02 -0.01 32 1 0.05 -0.09 0.02 0.07 -0.10 0.13 0.04 -0.14 0.12 33 8 0.04 0.01 0.07 0.07 0.02 0.19 0.02 0.01 0.19 34 8 0.03 -0.07 -0.02 0.04 -0.12 0.05 0.02 -0.08 0.06 35 8 0.00 0.02 -0.07 0.00 -0.02 0.05 0.03 0.00 0.00 36 1 0.01 0.00 -0.09 -0.02 -0.03 0.05 0.03 0.00 0.00 37 8 0.00 0.05 -0.05 0.01 0.10 -0.09 0.04 0.00 -0.07 38 1 -0.02 0.06 -0.08 0.01 0.11 -0.09 0.05 0.02 -0.08 39 6 0.03 0.01 0.05 0.05 0.05 0.11 -0.07 0.02 0.02 40 8 0.05 0.02 0.03 0.06 0.05 0.07 -0.09 -0.05 -0.07 41 8 0.00 -0.02 0.09 0.03 0.06 0.12 -0.11 0.11 0.02 42 6 0.01 -0.01 -0.01 -0.03 -0.06 -0.04 -0.03 0.01 0.04 43 6 0.00 -0.05 -0.02 0.02 0.00 -0.04 0.00 -0.02 0.02 44 6 0.02 -0.03 -0.04 0.04 -0.02 -0.02 0.02 0.00 -0.01 45 6 0.04 -0.01 -0.07 0.04 -0.05 -0.01 0.04 0.01 -0.03 46 6 0.02 -0.02 -0.04 0.00 -0.08 0.01 0.00 -0.01 0.03 47 1 0.01 0.01 -0.02 -0.05 -0.05 -0.06 -0.03 0.03 0.04 48 1 0.00 -0.05 -0.05 0.06 0.00 -0.01 0.03 -0.01 -0.04 49 1 0.07 0.04 -0.07 0.03 -0.03 -0.02 0.04 0.07 -0.04 50 1 0.01 -0.01 -0.03 -0.04 -0.10 0.03 -0.02 0.01 0.04 51 1 -0.01 -0.06 -0.04 0.03 -0.01 -0.04 0.01 -0.05 0.01 52 8 0.01 -0.04 -0.01 0.01 -0.02 -0.06 -0.02 -0.01 0.04 53 8 -0.02 -0.06 0.01 0.02 0.03 -0.04 0.00 -0.02 0.01 54 8 0.03 -0.02 -0.01 0.03 -0.01 -0.04 0.02 0.05 0.00 55 1 0.02 -0.02 0.01 0.03 0.01 -0.05 0.01 0.04 0.01 56 8 0.05 -0.05 -0.15 0.07 -0.08 -0.02 0.07 -0.04 -0.08 57 1 0.06 -0.04 -0.20 0.08 -0.07 -0.06 0.09 -0.02 -0.14 58 6 0.00 0.00 0.02 -0.08 -0.09 -0.06 -0.04 0.01 0.06 59 8 0.03 -0.02 0.04 -0.07 -0.06 -0.10 0.09 0.04 0.05 60 8 -0.03 0.02 0.03 -0.13 -0.14 -0.06 -0.14 -0.01 0.09 61 6 0.04 0.00 0.08 -0.11 -0.09 -0.13 0.13 0.06 0.05 62 1 0.03 0.01 0.08 -0.14 -0.11 -0.16 0.04 -0.03 -0.04 63 1 0.03 0.03 0.10 -0.12 -0.13 -0.10 0.08 0.14 0.20 64 1 0.06 -0.02 0.10 -0.11 -0.06 -0.16 0.30 0.09 0.01 65 6 -0.06 0.03 0.03 -0.03 0.02 -0.02 0.02 -0.02 0.00 66 6 -0.09 0.05 0.00 -0.02 0.02 0.06 0.02 -0.03 -0.05 67 6 -0.09 0.00 -0.05 0.01 0.03 0.02 0.00 -0.03 -0.02 68 6 -0.08 -0.01 -0.04 -0.01 0.02 -0.04 0.00 -0.02 0.01 69 6 -0.05 -0.01 -0.01 0.00 0.02 -0.04 0.00 -0.02 0.02 70 1 -0.09 0.05 0.02 -0.06 0.00 -0.02 0.04 -0.01 0.00 71 1 -0.07 -0.04 -0.04 0.05 0.04 0.03 -0.03 -0.03 -0.02 72 1 -0.08 0.00 -0.05 -0.05 0.02 -0.05 0.03 -0.02 0.02 73 1 -0.05 -0.02 -0.02 -0.01 0.03 -0.06 0.01 -0.03 0.02 74 1 -0.09 0.05 0.01 -0.01 0.03 0.11 0.01 -0.03 -0.08 75 8 -0.06 0.04 0.04 -0.01 0.03 0.04 0.01 -0.03 -0.03 76 8 -0.13 0.10 -0.02 -0.09 0.00 0.06 0.06 -0.02 -0.05 77 1 -0.13 0.13 0.01 -0.11 0.00 0.09 0.07 -0.02 -0.07 78 8 -0.11 0.01 -0.10 0.00 0.03 0.04 0.01 -0.03 -0.03 79 1 -0.14 0.05 -0.11 -0.05 0.02 0.05 0.03 -0.02 -0.03 80 8 -0.08 -0.03 -0.05 0.02 0.03 -0.08 -0.01 -0.02 0.03 81 1 -0.08 -0.02 -0.05 0.04 0.00 -0.07 -0.03 -0.03 0.03 82 6 -0.05 0.03 0.05 -0.02 0.02 -0.04 0.01 -0.02 0.01 83 8 -0.01 0.05 -0.09 -0.03 0.02 0.02 0.01 -0.02 -0.01 84 8 -0.07 0.01 0.19 0.00 0.02 -0.10 0.00 -0.02 0.04 85 6 -0.01 0.05 -0.08 -0.02 0.02 0.00 0.00 -0.03 0.00 86 1 -0.15 0.03 -0.04 0.05 0.04 -0.02 -0.02 -0.04 0.01 87 1 0.02 0.06 -0.23 -0.03 0.02 0.07 0.01 -0.03 -0.02 88 1 0.10 0.05 0.02 -0.06 0.01 -0.05 0.02 -0.02 0.02 89 6 0.03 0.01 0.03 0.05 0.07 0.04 -0.17 -0.01 -0.16 90 1 0.05 0.00 0.08 0.05 0.07 0.03 -0.21 0.03 -0.19 91 1 0.06 0.04 0.00 0.06 0.06 0.01 -0.17 -0.08 -0.22 92 1 -0.02 -0.01 0.02 0.03 0.09 0.04 -0.19 0.06 -0.14 93 19 -0.02 -0.10 0.01 0.03 -0.01 0.00 -0.05 0.11 -0.03 10 11 12 A A A Frequencies -- 49.9047 57.7516 62.7353 Red. masses -- 5.5646 4.7414 6.6363 Frc consts -- 0.0082 0.0093 0.0154 IR Inten -- 0.8426 1.7437 3.2883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.03 -0.01 0.07 0.02 0.00 0.08 -0.05 2 6 0.00 0.02 0.02 0.05 0.02 0.01 -0.02 0.04 -0.03 3 6 -0.02 0.00 -0.02 0.03 0.02 -0.03 0.00 -0.04 -0.03 4 6 -0.05 0.04 0.01 -0.01 0.07 0.01 0.05 0.00 -0.02 5 6 -0.07 0.05 0.02 -0.03 0.09 0.02 0.04 0.04 -0.04 6 1 0.02 -0.03 -0.02 0.07 -0.02 -0.03 0.04 -0.09 -0.02 7 1 -0.06 0.06 -0.01 -0.02 0.09 -0.02 0.06 -0.04 -0.01 8 1 -0.08 0.04 0.02 -0.04 0.09 0.02 0.09 0.02 -0.05 9 1 0.02 0.02 0.05 0.07 0.03 0.03 0.05 0.06 0.01 10 8 -0.05 0.05 0.03 0.01 0.05 0.01 -0.07 0.12 -0.04 11 8 0.00 -0.01 0.00 0.04 0.01 -0.01 -0.05 -0.01 -0.05 12 8 -0.06 -0.01 -0.07 -0.01 0.02 -0.10 -0.08 -0.08 -0.05 13 1 -0.03 -0.02 -0.09 0.03 -0.01 -0.12 -0.10 -0.08 -0.06 14 8 -0.05 0.02 0.06 0.00 0.05 0.08 0.11 0.01 0.00 15 1 -0.08 0.04 0.08 -0.04 0.08 0.10 0.12 0.02 0.01 16 6 -0.07 0.06 0.05 -0.01 0.05 0.03 0.04 0.04 -0.08 17 8 -0.05 -0.04 0.08 0.03 -0.02 0.06 0.11 0.04 -0.08 18 8 -0.10 0.15 0.03 -0.02 0.08 0.02 0.02 0.01 -0.12 19 6 -0.03 -0.13 0.16 0.05 -0.05 0.12 0.14 0.01 0.00 20 1 0.03 -0.19 0.11 0.08 -0.08 0.09 0.19 -0.01 -0.01 21 1 -0.03 -0.17 0.21 0.08 -0.08 0.15 0.17 -0.01 0.01 22 1 -0.07 -0.10 0.21 0.03 -0.01 0.16 0.10 0.02 0.05 23 6 0.00 -0.02 -0.02 0.02 0.01 -0.02 -0.01 -0.03 -0.03 24 6 0.02 0.01 -0.02 0.02 0.00 -0.03 -0.04 -0.04 -0.04 25 6 0.02 -0.01 0.02 0.03 0.01 -0.06 -0.05 -0.04 -0.02 26 6 0.01 -0.03 0.03 0.02 0.01 -0.03 -0.05 -0.03 -0.02 27 6 0.01 -0.03 0.00 0.03 0.01 -0.02 -0.03 -0.01 -0.04 28 1 -0.02 -0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.01 -0.02 29 1 0.04 0.01 0.04 0.04 -0.01 -0.07 -0.05 -0.04 -0.03 30 1 0.00 -0.06 0.02 0.00 0.01 -0.04 -0.05 -0.05 -0.03 31 1 0.01 -0.05 0.00 0.02 0.01 -0.01 -0.02 0.00 -0.05 32 1 0.03 0.04 -0.02 0.02 -0.02 -0.03 -0.05 -0.01 -0.05 33 8 0.00 -0.01 -0.05 0.03 0.02 -0.01 -0.02 -0.07 -0.08 34 8 0.03 0.03 -0.03 0.02 -0.01 -0.03 -0.05 -0.06 -0.01 35 8 0.01 -0.02 0.03 0.03 0.04 -0.08 -0.05 -0.04 -0.03 36 1 0.02 -0.01 0.02 0.03 0.02 -0.09 -0.04 -0.03 -0.03 37 8 0.02 -0.04 0.07 0.02 0.01 -0.02 -0.07 -0.01 0.00 38 1 0.02 -0.05 0.08 0.00 0.02 -0.04 -0.10 -0.02 0.00 39 6 0.02 -0.03 0.00 0.00 0.00 -0.01 0.08 -0.03 -0.01 40 8 -0.01 -0.05 0.06 -0.03 -0.05 0.01 0.06 -0.01 0.09 41 8 0.05 -0.02 -0.03 0.00 0.02 -0.02 0.16 -0.03 -0.08 42 6 0.04 0.00 -0.04 0.03 0.01 0.00 -0.06 0.00 0.03 43 6 0.05 -0.02 -0.06 -0.01 0.00 0.01 -0.03 -0.03 0.01 44 6 0.05 -0.01 -0.08 0.00 -0.01 0.01 -0.03 -0.01 0.00 45 6 0.02 0.00 -0.05 0.03 0.01 -0.03 -0.02 -0.01 -0.02 46 6 0.02 0.01 -0.03 0.03 0.01 -0.02 -0.04 -0.02 0.00 47 1 0.02 -0.01 -0.07 0.04 0.02 0.01 -0.06 0.03 0.02 48 1 0.07 -0.01 -0.09 -0.04 -0.01 0.02 -0.02 -0.02 -0.02 49 1 -0.01 -0.01 -0.06 0.06 0.04 -0.02 0.00 0.02 -0.02 50 1 0.01 0.02 -0.03 0.04 0.01 -0.03 -0.02 -0.01 -0.01 51 1 0.04 -0.03 -0.08 -0.02 0.00 0.00 -0.02 -0.04 0.02 52 8 0.07 -0.01 -0.05 0.01 0.00 0.01 -0.06 -0.03 0.03 53 8 0.03 -0.04 -0.03 -0.01 -0.02 0.02 -0.03 -0.02 0.01 54 8 0.03 0.01 -0.10 0.03 -0.02 0.06 -0.03 0.01 0.00 55 1 0.04 0.01 -0.12 0.01 -0.03 0.08 -0.03 0.01 0.01 56 8 0.02 0.01 -0.01 0.03 -0.01 -0.09 -0.01 -0.03 -0.05 57 1 0.02 0.01 -0.01 0.03 -0.01 -0.11 0.00 -0.02 -0.09 58 6 0.05 0.03 -0.01 0.01 -0.01 -0.01 -0.09 0.00 0.07 59 8 0.15 0.03 0.00 -0.16 -0.04 0.00 -0.02 0.00 0.08 60 8 0.00 0.05 0.00 0.11 0.01 -0.04 -0.15 0.01 0.08 61 6 0.21 0.06 0.03 -0.25 -0.09 0.00 -0.06 0.00 0.13 62 1 0.17 0.01 -0.01 -0.20 0.02 0.07 -0.16 -0.02 0.05 63 1 0.17 0.15 0.11 -0.20 -0.21 -0.12 -0.10 0.03 0.27 64 1 0.32 0.06 0.03 -0.43 -0.11 0.03 0.06 0.01 0.11 65 6 -0.03 0.00 0.00 0.01 -0.01 0.01 0.00 0.01 0.01 66 6 -0.04 0.01 0.04 0.00 -0.01 -0.04 -0.01 0.02 0.03 67 6 -0.02 -0.01 -0.02 -0.03 -0.02 -0.01 -0.01 0.01 0.02 68 6 -0.02 -0.02 -0.05 -0.02 -0.03 0.02 -0.01 0.00 0.00 69 6 -0.01 -0.02 -0.04 -0.01 -0.03 0.02 -0.01 0.00 0.00 70 1 -0.08 0.00 0.00 0.03 0.00 0.01 -0.02 0.02 0.01 71 1 0.02 -0.03 -0.01 -0.05 -0.02 -0.01 0.01 0.01 0.02 72 1 -0.04 -0.02 -0.06 0.00 -0.03 0.03 -0.02 0.00 0.00 73 1 -0.02 -0.02 -0.06 0.00 -0.04 0.03 -0.01 0.00 0.02 74 1 -0.03 0.02 0.08 -0.01 -0.01 -0.07 -0.01 0.03 0.05 75 8 -0.02 0.01 0.05 0.00 -0.01 -0.03 -0.01 0.02 0.02 76 8 -0.11 0.03 0.02 0.04 -0.01 -0.03 -0.04 0.01 0.03 77 1 -0.13 0.05 0.06 0.05 -0.01 -0.06 -0.04 0.02 0.04 78 8 -0.04 -0.01 -0.05 -0.03 -0.02 -0.01 -0.03 0.01 0.02 79 1 -0.09 0.02 -0.05 0.00 -0.02 -0.01 -0.04 0.01 0.02 80 8 -0.01 -0.02 -0.07 -0.03 -0.04 0.04 0.00 0.00 -0.01 81 1 0.00 -0.01 -0.07 -0.03 -0.02 0.03 0.00 -0.02 -0.01 82 6 -0.02 0.00 0.01 0.01 -0.02 0.03 0.02 0.01 0.03 83 8 -0.01 0.01 -0.02 0.02 -0.01 -0.01 0.03 0.04 0.00 84 8 -0.02 -0.01 0.03 0.00 -0.02 0.09 0.02 -0.01 0.08 85 6 0.00 0.01 -0.01 0.02 -0.01 0.02 0.06 0.04 0.03 86 1 -0.02 0.00 0.00 -0.03 -0.04 0.04 0.01 0.01 0.05 87 1 0.01 0.02 -0.04 0.04 0.00 -0.04 0.07 0.06 -0.03 88 1 0.02 0.01 0.01 0.07 0.01 0.07 0.11 0.04 0.07 89 6 -0.01 -0.09 0.11 -0.10 -0.11 0.06 0.19 0.02 0.11 90 1 -0.03 -0.07 0.11 -0.13 -0.08 0.13 0.20 0.01 -0.01 91 1 -0.04 -0.11 0.16 -0.10 -0.13 0.06 0.14 0.02 0.22 92 1 0.04 -0.13 0.10 -0.11 -0.18 0.03 0.31 0.05 0.14 93 19 0.01 -0.02 -0.02 -0.02 0.02 0.00 0.07 0.04 0.04 13 14 15 A A A Frequencies -- 63.5946 71.5965 72.4204 Red. masses -- 5.7947 5.5315 5.3705 Frc consts -- 0.0138 0.0167 0.0166 IR Inten -- 0.8564 0.8150 3.7247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 -0.06 0.03 0.03 -0.02 -0.02 0.00 2 6 0.02 -0.01 0.01 -0.01 -0.05 0.02 -0.03 -0.02 0.01 3 6 0.01 0.00 -0.01 -0.02 -0.12 -0.02 -0.03 -0.02 0.01 4 6 -0.02 0.03 0.02 -0.04 -0.01 0.06 -0.02 -0.02 0.01 5 6 -0.03 0.03 0.02 -0.08 0.06 0.05 -0.01 -0.03 0.00 6 1 0.03 -0.01 -0.01 0.07 -0.22 -0.01 -0.03 -0.02 0.02 7 1 -0.04 0.05 0.00 -0.07 0.03 0.02 -0.01 -0.02 0.02 8 1 -0.05 0.04 0.03 -0.08 0.09 0.06 0.00 -0.02 0.00 9 1 0.02 -0.01 0.01 0.04 -0.03 0.02 -0.04 -0.02 0.00 10 8 0.01 -0.01 0.02 -0.06 -0.01 0.02 -0.03 -0.02 0.00 11 8 0.03 0.00 0.01 -0.04 -0.06 0.01 -0.03 -0.02 0.01 12 8 0.00 0.01 -0.05 -0.15 -0.16 -0.15 -0.03 -0.02 0.02 13 1 0.03 -0.01 -0.06 -0.09 -0.19 -0.18 -0.03 -0.02 0.03 14 8 -0.03 0.01 0.06 0.00 -0.04 0.19 -0.03 -0.03 0.01 15 1 -0.06 0.03 0.07 -0.04 0.03 0.25 -0.02 -0.02 0.01 16 6 -0.01 0.00 0.04 -0.02 -0.02 -0.01 -0.02 0.00 -0.01 17 8 -0.02 -0.02 0.05 0.05 -0.01 0.00 -0.02 0.01 -0.02 18 8 -0.01 0.01 0.05 -0.02 -0.08 -0.04 -0.03 0.01 -0.02 19 6 -0.01 -0.01 0.05 0.09 0.05 0.05 -0.02 -0.01 -0.01 20 1 -0.03 -0.01 0.04 0.08 0.06 0.06 0.00 -0.01 -0.01 21 1 0.00 -0.02 0.05 0.15 0.04 0.04 -0.03 0.00 -0.02 22 1 -0.01 0.01 0.05 0.07 0.08 0.08 -0.03 -0.02 -0.01 23 6 0.02 -0.02 0.00 -0.04 0.01 0.05 -0.02 0.00 0.03 24 6 -0.01 -0.06 -0.03 0.00 0.01 0.00 0.01 0.01 0.01 25 6 -0.02 -0.04 -0.07 0.01 0.02 -0.02 0.00 0.00 0.03 26 6 -0.03 -0.01 -0.03 0.01 0.02 -0.01 0.00 0.00 0.03 27 6 0.00 0.00 0.00 -0.02 0.00 0.02 -0.01 -0.01 0.02 28 1 0.02 -0.01 0.00 -0.05 0.02 0.05 -0.03 0.00 0.03 29 1 -0.01 -0.07 -0.09 0.02 0.00 -0.04 0.01 0.01 0.04 30 1 -0.06 -0.01 -0.04 0.00 0.05 -0.01 0.00 0.00 0.03 31 1 -0.01 0.02 0.02 -0.02 0.00 0.03 0.00 -0.02 0.01 32 1 -0.02 -0.08 -0.03 0.00 -0.02 0.01 0.02 0.01 0.02 33 8 0.01 -0.04 -0.01 -0.03 0.03 0.03 -0.01 0.00 0.01 34 8 -0.02 -0.09 -0.02 0.00 0.04 0.00 0.02 0.02 -0.01 35 8 -0.02 0.00 -0.10 0.02 0.05 -0.04 0.00 -0.01 0.03 36 1 0.00 0.00 -0.13 0.01 0.03 -0.05 0.01 0.01 0.03 37 8 -0.05 0.01 -0.01 0.03 0.00 -0.04 0.01 -0.02 0.03 38 1 -0.09 0.01 -0.04 0.04 0.02 -0.07 0.03 -0.01 0.03 39 6 0.04 -0.03 0.01 -0.02 0.02 0.04 0.00 0.00 0.03 40 8 0.05 -0.01 0.04 0.02 0.08 -0.01 0.02 0.04 0.03 41 8 0.05 -0.06 0.01 -0.04 -0.01 0.07 0.01 -0.01 0.03 42 6 -0.03 0.00 0.04 0.03 0.01 0.00 0.01 0.02 -0.04 43 6 -0.08 0.02 0.06 0.01 0.01 0.00 0.02 0.02 -0.05 44 6 -0.05 0.01 0.07 -0.01 0.00 0.01 0.03 0.03 -0.06 45 6 0.03 0.01 -0.02 -0.01 0.01 0.01 0.01 0.02 -0.04 46 6 0.00 -0.02 -0.01 0.01 0.02 0.00 0.00 0.02 -0.03 47 1 0.02 0.01 0.10 0.02 -0.01 0.00 0.00 0.01 -0.05 48 1 -0.10 0.02 0.09 -0.03 0.00 0.02 0.05 0.03 -0.07 49 1 0.11 0.09 0.00 -0.01 0.00 0.01 0.00 0.03 -0.05 50 1 0.02 -0.01 -0.02 0.01 0.02 0.00 -0.01 0.02 -0.02 51 1 -0.06 0.01 0.08 0.01 0.02 0.00 0.01 0.01 -0.06 52 8 -0.13 0.01 0.07 0.02 0.01 -0.01 0.03 0.03 -0.04 53 8 -0.07 0.07 0.03 0.01 0.00 0.00 0.01 0.00 -0.03 54 8 0.01 0.00 0.16 0.00 -0.03 0.01 0.01 0.06 -0.08 55 1 -0.04 0.01 0.21 0.00 -0.04 0.01 0.02 0.06 -0.09 56 8 0.05 -0.05 -0.16 -0.03 0.02 0.01 0.03 0.02 -0.02 57 1 0.07 -0.03 -0.20 -0.03 0.02 0.03 0.03 0.02 -0.04 58 6 0.01 -0.01 -0.02 0.05 0.02 -0.01 0.00 0.01 -0.05 59 8 0.08 0.05 -0.07 -0.02 -0.01 0.00 0.01 0.03 -0.08 60 8 0.00 -0.05 -0.02 0.12 0.04 -0.03 0.00 -0.02 -0.06 61 6 0.18 0.06 -0.14 -0.01 0.00 0.00 0.00 0.02 -0.11 62 1 0.23 -0.02 -0.13 0.08 0.06 0.09 0.02 0.01 -0.10 63 1 0.18 0.12 -0.16 0.04 -0.03 -0.14 0.01 0.00 -0.14 64 1 0.21 0.09 -0.17 -0.14 -0.04 0.04 -0.03 0.03 -0.12 65 6 0.01 0.03 -0.02 0.00 0.00 0.01 0.03 0.00 -0.03 66 6 0.02 0.01 -0.06 0.00 0.01 0.03 0.02 -0.01 -0.06 67 6 -0.02 0.05 0.03 0.03 0.00 -0.01 -0.04 0.03 0.06 68 6 -0.01 0.04 0.05 0.02 0.01 -0.01 -0.03 -0.03 0.02 69 6 -0.02 0.04 0.04 0.01 0.01 0.00 0.00 -0.03 -0.02 70 1 0.07 0.02 -0.01 -0.02 -0.01 0.01 0.07 0.06 -0.04 71 1 -0.07 0.10 0.02 0.04 -0.03 0.00 -0.07 0.15 0.04 72 1 0.01 0.04 0.06 0.02 0.02 -0.01 -0.05 -0.07 0.03 73 1 -0.01 0.05 0.07 0.00 0.02 0.00 0.02 -0.06 -0.02 74 1 0.00 0.01 -0.11 0.01 0.00 0.05 -0.01 0.01 -0.12 75 8 -0.01 0.02 -0.09 0.01 0.00 0.04 0.00 0.00 -0.11 76 8 0.11 -0.02 -0.04 -0.03 0.02 0.02 0.12 -0.08 -0.03 77 1 0.14 -0.05 -0.10 -0.05 0.03 0.04 0.16 -0.10 -0.10 78 8 0.00 0.04 0.09 0.04 0.00 -0.05 -0.08 0.01 0.21 79 1 0.06 -0.01 0.09 0.00 0.03 -0.05 0.01 -0.10 0.21 80 8 -0.02 0.05 0.07 0.02 0.02 -0.01 -0.03 -0.03 0.03 81 1 -0.03 0.05 0.07 0.02 0.02 -0.01 -0.01 0.00 0.03 82 6 -0.01 0.03 -0.05 0.00 0.00 -0.01 0.01 -0.01 0.08 83 8 -0.03 0.01 0.01 -0.01 0.00 0.01 0.04 0.00 -0.06 84 8 0.00 0.04 -0.13 0.01 0.01 -0.05 -0.04 -0.02 0.29 85 6 -0.03 0.01 -0.02 0.00 0.00 -0.02 0.00 -0.01 0.12 86 1 0.05 0.05 -0.06 0.04 0.03 -0.05 -0.26 -0.16 0.24 87 1 -0.05 -0.01 0.06 -0.01 -0.01 0.02 0.05 0.01 -0.11 88 1 -0.10 -0.01 -0.09 -0.04 -0.02 -0.07 0.17 0.11 0.35 89 6 0.07 -0.03 0.07 0.11 0.19 -0.10 0.09 0.10 -0.02 90 1 0.08 -0.04 0.09 0.17 0.14 -0.19 0.11 0.07 -0.09 91 1 0.07 -0.01 0.09 0.13 0.22 -0.13 0.09 0.10 0.00 92 1 0.07 -0.07 0.06 0.10 0.31 -0.06 0.12 0.16 0.01 93 19 0.00 -0.04 -0.01 0.01 -0.09 -0.02 0.01 -0.01 -0.03 16 17 18 A A A Frequencies -- 77.9295 79.5021 83.6485 Red. masses -- 7.1268 6.2982 4.6075 Frc consts -- 0.0255 0.0235 0.0190 IR Inten -- 5.9400 0.5235 0.8781 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.02 0.01 -0.05 0.01 -0.03 0.04 -0.01 2 6 -0.05 -0.06 0.00 -0.01 -0.05 0.01 -0.05 0.07 0.00 3 6 -0.04 -0.01 0.04 -0.01 0.00 0.04 -0.04 0.03 0.00 4 6 -0.03 -0.03 0.03 -0.04 0.00 0.04 0.02 -0.02 -0.04 5 6 0.02 -0.07 0.00 0.00 -0.03 0.02 0.01 -0.01 -0.03 6 1 -0.09 0.03 0.06 -0.05 0.03 0.05 -0.03 0.04 -0.01 7 1 -0.01 0.03 0.06 -0.03 0.07 0.05 0.03 -0.09 -0.02 8 1 0.03 -0.07 0.00 -0.02 0.00 0.03 0.05 -0.06 -0.04 9 1 -0.08 -0.07 -0.01 -0.05 -0.07 -0.02 -0.02 0.08 0.02 10 8 -0.01 -0.08 -0.02 0.04 -0.09 0.00 -0.08 0.11 0.00 11 8 -0.04 -0.05 0.01 -0.01 -0.03 0.03 -0.05 0.05 -0.01 12 8 0.03 0.02 0.08 0.06 0.04 0.04 -0.07 0.00 0.06 13 1 0.03 0.04 0.10 0.08 0.04 0.04 -0.14 0.01 0.07 14 8 -0.13 -0.04 0.01 -0.12 -0.02 0.06 0.07 0.02 -0.11 15 1 -0.12 -0.05 0.01 -0.13 -0.01 0.07 0.12 -0.01 -0.14 16 6 -0.02 0.01 -0.04 -0.02 0.01 0.01 0.00 0.01 -0.02 17 8 -0.04 0.05 -0.05 -0.05 0.00 0.01 0.02 0.02 -0.03 18 8 -0.04 0.08 -0.06 -0.03 0.08 0.02 0.00 -0.04 -0.03 19 6 -0.05 -0.05 -0.04 -0.06 -0.04 0.01 0.03 0.01 -0.01 20 1 0.02 -0.07 -0.04 -0.04 -0.05 0.01 0.04 0.00 -0.02 21 1 -0.11 -0.04 -0.04 -0.09 -0.03 0.01 0.03 0.00 0.00 22 1 -0.08 -0.10 -0.03 -0.07 -0.07 0.00 0.02 0.01 0.00 23 6 -0.01 -0.03 0.05 -0.04 0.00 0.00 0.00 -0.01 0.01 24 6 0.02 -0.02 0.02 -0.03 -0.02 -0.05 -0.01 -0.03 0.03 25 6 0.01 -0.02 0.03 -0.03 -0.01 -0.10 -0.03 -0.02 0.04 26 6 0.01 -0.03 0.03 -0.05 0.01 -0.05 -0.05 -0.03 0.06 27 6 -0.01 -0.03 0.03 -0.04 0.00 0.01 -0.02 0.01 0.01 28 1 -0.03 -0.01 0.05 -0.05 -0.01 -0.01 0.02 -0.02 0.01 29 1 0.02 -0.02 0.03 0.00 -0.05 -0.12 -0.02 -0.02 0.05 30 1 0.00 -0.02 0.03 -0.08 0.04 -0.05 -0.08 -0.09 0.04 31 1 0.00 -0.03 0.02 -0.06 0.02 0.03 0.00 0.01 -0.02 32 1 0.04 -0.01 0.02 -0.04 -0.06 -0.04 0.01 -0.02 0.04 33 8 0.00 -0.02 0.01 -0.04 0.00 -0.01 0.00 -0.02 0.03 34 8 0.03 -0.02 -0.01 -0.03 -0.02 -0.04 0.00 -0.06 0.00 35 8 0.00 -0.01 0.01 -0.03 0.05 -0.15 -0.05 -0.02 0.03 36 1 0.02 0.00 -0.01 -0.03 0.03 -0.18 -0.02 0.00 0.00 37 8 0.02 -0.04 0.03 -0.05 0.01 -0.05 -0.08 0.00 0.14 38 1 0.04 -0.04 0.03 -0.07 0.03 -0.10 -0.12 -0.03 0.16 39 6 0.02 -0.02 0.05 -0.04 0.01 -0.02 -0.02 -0.02 0.01 40 8 0.04 0.02 0.06 -0.06 -0.02 -0.02 0.02 0.02 -0.08 41 8 0.04 -0.03 0.03 -0.03 0.04 -0.04 -0.09 -0.08 0.09 42 6 0.02 0.02 0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.02 43 6 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.00 -0.02 0.00 44 6 0.00 0.00 -0.01 -0.04 -0.04 0.00 0.01 0.01 -0.03 45 6 0.04 0.03 -0.06 -0.02 0.00 -0.04 0.02 0.02 -0.05 46 6 0.02 0.01 -0.02 -0.02 0.00 -0.03 -0.01 0.00 -0.01 47 1 0.04 0.01 0.04 -0.01 0.00 -0.01 0.00 0.00 0.04 48 1 -0.03 -0.01 -0.02 -0.10 -0.04 0.01 0.00 -0.01 -0.05 49 1 0.07 0.09 -0.06 0.02 0.04 -0.03 0.04 0.09 -0.06 50 1 0.01 0.03 -0.02 0.00 0.01 -0.04 -0.02 0.01 -0.01 51 1 -0.03 -0.02 -0.01 0.02 0.01 0.03 0.02 -0.04 0.01 52 8 -0.02 0.00 0.02 -0.02 -0.02 -0.01 -0.04 -0.01 0.03 53 8 -0.03 -0.03 0.02 0.03 -0.01 -0.04 0.01 0.00 -0.01 54 8 0.03 0.01 0.04 -0.01 -0.10 0.03 0.02 0.03 -0.01 55 1 0.01 -0.01 0.08 -0.01 -0.11 0.04 0.01 0.01 0.01 56 8 0.06 -0.02 -0.14 -0.03 -0.03 -0.13 0.06 -0.03 -0.13 57 1 0.08 -0.01 -0.20 -0.03 -0.02 -0.16 0.07 -0.02 -0.21 58 6 0.05 0.02 -0.02 -0.03 -0.01 0.01 0.04 0.02 0.00 59 8 -0.04 0.01 -0.03 0.00 0.00 0.01 -0.04 0.00 0.01 60 8 0.16 0.02 -0.05 -0.06 -0.01 0.02 0.17 0.06 -0.03 61 6 -0.01 0.00 -0.08 -0.03 -0.01 0.03 0.05 0.02 -0.02 62 1 0.14 0.06 0.04 -0.10 -0.03 -0.04 0.27 0.11 0.17 63 1 0.06 -0.05 -0.29 -0.06 0.00 0.13 0.14 0.01 -0.32 64 1 -0.20 -0.02 -0.05 0.06 0.01 0.01 -0.20 -0.04 0.06 65 6 -0.02 -0.03 0.02 0.04 0.02 0.00 0.01 0.01 0.01 66 6 -0.04 -0.01 0.00 0.07 0.01 0.13 0.02 0.00 0.05 67 6 -0.03 -0.05 -0.05 0.14 0.03 0.05 0.05 0.00 0.01 68 6 -0.02 -0.03 0.00 0.10 0.04 -0.06 0.03 0.01 -0.02 69 6 -0.03 -0.03 0.02 0.06 0.03 -0.04 0.02 0.01 -0.01 70 1 -0.04 -0.04 0.02 -0.03 0.03 -0.01 -0.02 0.01 0.00 71 1 -0.03 -0.13 -0.04 0.22 0.04 0.06 0.07 -0.01 0.02 72 1 0.01 -0.01 0.00 0.04 0.04 -0.07 0.02 0.01 -0.02 73 1 -0.03 -0.03 0.02 0.05 0.07 -0.03 0.01 0.02 -0.01 74 1 -0.03 -0.02 0.01 0.10 0.01 0.22 0.03 0.00 0.08 75 8 -0.02 -0.02 0.04 0.06 0.02 0.08 0.02 0.00 0.04 76 8 -0.07 0.04 -0.02 -0.05 -0.03 0.13 -0.02 0.00 0.04 77 1 -0.08 0.06 0.01 -0.08 -0.04 0.19 -0.04 0.00 0.07 78 8 -0.02 -0.04 -0.15 0.14 0.02 0.08 0.05 0.00 0.00 79 1 -0.04 0.03 -0.15 0.06 0.00 0.09 0.02 0.01 0.00 80 8 -0.03 -0.03 0.01 0.16 0.07 -0.11 0.05 0.03 -0.02 81 1 -0.04 -0.05 0.01 0.15 -0.01 -0.10 0.04 0.00 -0.02 82 6 0.00 -0.03 0.00 0.05 0.02 0.04 0.01 0.01 0.01 83 8 0.01 0.00 0.02 0.06 0.04 -0.01 0.02 0.01 0.00 84 8 0.03 -0.04 -0.04 0.04 0.01 0.11 0.01 0.00 0.03 85 6 0.05 0.00 -0.03 0.07 0.04 0.05 0.03 0.01 0.01 86 1 0.11 0.04 -0.06 -0.03 -0.02 0.10 -0.01 0.00 0.03 87 1 0.05 0.02 0.01 0.10 0.07 -0.05 0.04 0.02 -0.02 88 1 0.03 -0.04 -0.08 0.16 0.07 0.15 0.06 0.02 0.04 89 6 0.16 0.11 0.00 -0.04 0.03 -0.06 -0.08 -0.06 -0.02 90 1 0.18 0.09 -0.16 -0.06 0.04 -0.14 -0.04 -0.10 0.22 91 1 0.13 0.10 0.05 -0.07 -0.02 -0.05 0.01 0.03 -0.15 92 1 0.25 0.22 0.05 0.00 0.08 -0.04 -0.30 -0.18 -0.09 93 19 0.00 0.23 0.08 0.03 0.01 -0.02 0.01 -0.04 -0.02 19 20 21 A A A Frequencies -- 90.0212 91.8193 96.1613 Red. masses -- 6.2831 5.6808 5.5678 Frc consts -- 0.0300 0.0282 0.0303 IR Inten -- 2.7808 2.7673 1.9424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.00 0.01 0.01 0.03 0.01 -0.01 2 6 -0.05 0.01 0.01 0.03 0.00 0.00 0.00 -0.04 -0.01 3 6 -0.04 0.03 0.04 0.02 -0.01 -0.02 0.01 0.04 0.04 4 6 0.00 -0.02 0.00 0.00 0.01 -0.01 0.02 0.02 0.03 5 6 0.03 -0.05 -0.02 -0.02 0.03 0.01 0.02 0.03 0.02 6 1 -0.08 0.06 0.04 0.05 -0.03 -0.03 -0.07 0.09 0.07 7 1 0.02 -0.02 0.04 -0.01 0.01 -0.03 0.03 0.01 0.04 8 1 0.07 -0.07 -0.03 -0.05 0.04 0.02 0.00 0.08 0.03 9 1 -0.05 0.01 0.03 0.03 0.01 -0.02 -0.05 -0.06 -0.02 10 8 -0.05 0.04 -0.01 0.03 -0.01 0.01 0.05 -0.07 -0.03 11 8 -0.06 -0.02 -0.01 0.03 0.02 0.01 0.00 -0.05 -0.02 12 8 0.01 0.03 0.10 0.00 -0.01 -0.06 0.11 0.08 0.09 13 1 -0.02 0.06 0.13 0.01 -0.03 -0.07 0.08 0.08 0.09 14 8 -0.05 -0.01 -0.05 0.03 0.01 0.02 0.03 0.03 0.00 15 1 -0.03 -0.04 -0.07 0.03 0.03 0.03 0.04 0.02 -0.01 16 6 -0.01 0.03 -0.03 0.01 -0.02 0.03 -0.01 0.10 -0.03 17 8 -0.02 0.04 -0.04 0.00 -0.04 0.04 0.00 0.10 -0.03 18 8 -0.02 0.05 -0.04 0.02 -0.04 0.04 -0.04 0.19 -0.05 19 6 -0.02 -0.03 -0.02 0.00 0.03 0.01 0.02 -0.12 0.10 20 1 0.03 -0.05 -0.03 -0.05 0.05 0.01 0.20 -0.20 0.07 21 1 -0.06 -0.03 -0.01 0.03 0.03 0.00 -0.04 -0.13 0.14 22 1 -0.04 -0.07 -0.01 0.03 0.06 -0.01 -0.07 -0.18 0.18 23 6 -0.02 0.00 0.03 0.00 0.01 -0.04 -0.02 -0.02 0.00 24 6 0.01 0.00 0.02 -0.02 0.02 -0.03 -0.03 -0.03 -0.01 25 6 0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 -0.03 -0.03 26 6 0.00 -0.01 0.04 -0.01 0.00 -0.02 0.02 0.00 -0.08 27 6 -0.02 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.02 28 1 -0.02 -0.01 0.03 -0.01 0.01 -0.04 -0.02 0.01 0.01 29 1 0.03 -0.01 0.02 0.00 0.00 -0.03 -0.06 -0.02 -0.04 30 1 -0.02 -0.02 0.03 -0.02 -0.01 -0.03 0.07 0.08 -0.04 31 1 0.00 -0.02 0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.01 32 1 0.02 -0.02 0.03 -0.04 0.03 -0.04 -0.04 -0.04 -0.02 33 8 -0.01 0.01 0.04 -0.01 0.00 -0.05 -0.02 -0.02 -0.01 34 8 0.02 0.02 0.01 -0.03 0.02 0.00 -0.03 -0.03 0.00 35 8 0.01 0.03 0.00 0.01 0.02 -0.03 0.00 -0.04 0.00 36 1 0.03 0.03 -0.02 0.01 0.03 -0.02 -0.02 -0.04 0.03 37 8 0.01 -0.02 0.06 -0.02 0.01 0.00 0.03 -0.01 -0.20 38 1 0.00 -0.02 0.05 -0.03 0.00 -0.01 0.08 0.02 -0.21 39 6 -0.01 0.03 0.00 0.00 -0.02 -0.02 -0.02 -0.05 0.03 40 8 -0.07 -0.06 0.09 0.04 0.05 -0.05 0.04 0.04 -0.03 41 8 0.08 0.15 -0.11 -0.04 -0.10 0.05 -0.07 -0.15 0.11 42 6 0.02 0.04 0.02 -0.03 0.05 0.03 -0.03 -0.01 0.03 43 6 0.00 0.03 0.04 -0.02 0.03 0.02 -0.01 -0.02 0.02 44 6 0.01 0.04 0.03 0.00 0.07 -0.02 0.01 0.02 -0.01 45 6 0.04 0.05 -0.01 -0.01 0.04 0.00 -0.02 -0.01 0.03 46 6 0.03 0.04 0.01 -0.01 0.03 0.01 -0.02 -0.01 0.01 47 1 0.03 0.05 0.03 -0.02 0.06 0.05 -0.02 0.00 0.04 48 1 -0.02 0.03 0.03 0.07 0.06 -0.05 0.08 0.01 -0.04 49 1 0.07 0.10 0.00 -0.03 0.03 0.00 -0.04 -0.05 0.02 50 1 0.03 0.05 0.01 0.00 0.05 0.01 -0.01 -0.02 0.01 51 1 -0.01 0.04 0.02 -0.01 0.00 0.01 0.00 -0.05 0.02 52 8 0.01 0.04 0.03 -0.05 0.04 0.04 -0.05 -0.02 0.04 53 8 -0.01 0.01 0.05 -0.01 0.00 0.02 -0.02 0.00 0.01 54 8 0.04 0.04 0.08 -0.03 0.15 -0.05 -0.03 0.09 -0.05 55 1 0.02 0.03 0.11 -0.02 0.14 -0.06 -0.02 0.10 -0.07 56 8 0.06 0.02 -0.07 0.00 0.05 0.04 -0.01 0.01 0.09 57 1 0.07 0.03 -0.10 0.00 0.05 0.05 -0.01 0.01 0.11 58 6 0.00 0.03 0.00 -0.07 0.00 -0.02 -0.02 0.01 0.04 59 8 0.00 0.05 -0.03 0.00 0.09 -0.11 -0.04 -0.01 0.06 60 8 -0.02 -0.02 0.01 -0.16 -0.11 0.00 0.03 0.04 0.03 61 6 -0.10 0.01 -0.03 -0.01 0.04 -0.23 0.01 0.01 0.06 62 1 -0.22 -0.03 -0.13 -0.03 -0.05 -0.27 0.17 0.11 0.21 63 1 -0.14 -0.04 0.12 -0.02 0.01 -0.19 0.08 0.00 -0.16 64 1 -0.01 0.05 -0.08 0.02 0.13 -0.30 -0.17 -0.05 0.14 65 6 0.00 -0.02 0.05 0.00 -0.05 0.05 -0.01 0.00 0.01 66 6 0.00 -0.02 0.01 0.00 -0.04 0.06 -0.01 0.00 -0.01 67 6 0.00 -0.05 -0.02 0.04 -0.08 -0.02 -0.01 0.00 0.00 68 6 0.01 -0.01 0.06 0.03 -0.03 0.04 -0.01 0.00 0.02 69 6 0.00 -0.01 0.06 0.01 -0.03 0.04 -0.01 0.00 0.01 70 1 0.00 -0.04 0.05 -0.04 -0.06 0.04 0.00 0.00 0.01 71 1 -0.03 -0.13 -0.01 0.04 -0.19 -0.01 -0.02 -0.01 0.00 72 1 0.05 0.00 0.07 0.07 -0.02 0.04 0.00 0.00 0.02 73 1 0.00 -0.01 0.06 0.00 -0.03 0.03 -0.01 0.00 0.02 74 1 0.00 -0.03 -0.01 0.02 -0.05 0.09 -0.01 0.00 -0.02 75 8 0.00 -0.02 0.06 0.02 -0.05 0.10 -0.01 0.00 0.00 76 8 0.01 0.04 -0.01 -0.06 0.01 0.03 0.01 0.01 -0.01 77 1 0.01 0.06 0.00 -0.08 0.04 0.08 0.01 0.01 -0.02 78 8 0.03 -0.04 -0.13 0.07 -0.06 -0.17 -0.01 0.00 -0.01 79 1 0.01 0.04 -0.14 0.00 0.04 -0.18 -0.01 0.01 -0.01 80 8 -0.02 -0.02 0.10 0.01 -0.02 0.07 -0.01 0.00 0.03 81 1 0.00 0.07 0.09 0.01 0.02 0.06 -0.02 0.01 0.03 82 6 0.01 -0.02 0.02 0.03 -0.05 0.05 0.00 0.00 0.00 83 8 0.01 -0.02 0.03 0.06 -0.01 0.00 0.00 0.00 0.00 84 8 0.02 -0.03 0.00 0.04 -0.08 0.10 0.00 0.00 0.00 85 6 0.04 -0.01 -0.04 0.11 0.00 0.02 0.00 0.00 -0.01 86 1 0.08 0.03 -0.06 0.03 -0.03 0.05 0.02 0.01 -0.02 87 1 0.03 0.00 -0.01 0.13 0.04 -0.08 0.00 0.01 0.00 88 1 0.02 -0.06 -0.08 0.20 -0.02 0.08 0.00 -0.01 -0.02 89 6 0.02 0.05 0.01 0.00 -0.02 0.02 0.07 0.04 -0.01 90 1 -0.08 0.14 -0.33 0.07 -0.09 0.23 0.17 -0.06 0.14 91 1 -0.13 -0.14 0.18 0.10 0.10 -0.07 0.17 0.19 -0.12 92 1 0.33 0.21 0.11 -0.18 -0.14 -0.05 -0.12 0.00 -0.06 93 19 0.02 -0.17 -0.16 0.00 0.01 0.03 0.03 -0.06 -0.09 22 23 24 A A A Frequencies -- 99.3877 113.7973 115.6035 Red. masses -- 4.0080 4.8327 5.2222 Frc consts -- 0.0233 0.0369 0.0411 IR Inten -- 0.3752 3.1803 9.6458 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.07 0.02 0.01 -0.04 -0.05 0.05 2 6 0.01 0.00 0.01 -0.06 -0.04 -0.02 0.00 -0.04 0.00 3 6 0.01 0.00 0.00 -0.06 0.05 0.01 -0.02 -0.01 -0.02 4 6 0.00 0.00 0.01 -0.03 0.01 -0.02 -0.04 -0.02 -0.02 5 6 0.00 0.01 0.01 -0.15 0.13 0.05 -0.11 0.01 0.04 6 1 0.02 -0.01 0.00 -0.12 0.09 0.02 -0.02 0.01 -0.03 7 1 0.00 0.00 0.00 -0.06 -0.21 -0.07 -0.07 -0.09 -0.07 8 1 0.00 0.01 0.01 -0.24 0.24 0.08 -0.20 0.06 0.06 9 1 0.02 0.00 0.01 -0.13 -0.07 -0.05 -0.05 -0.05 -0.06 10 8 0.01 0.00 0.01 0.02 -0.12 -0.03 0.04 -0.13 0.03 11 8 0.01 -0.01 0.00 -0.03 -0.02 -0.01 0.05 0.04 0.05 12 8 0.01 0.00 -0.01 0.03 0.08 0.06 0.00 0.00 -0.03 13 1 0.03 0.00 -0.01 0.00 0.08 0.07 0.04 0.01 -0.02 14 8 0.01 0.00 0.02 0.26 0.11 -0.11 0.05 0.01 -0.05 15 1 0.00 0.01 0.03 0.30 0.06 -0.14 0.04 -0.01 -0.06 16 6 0.01 -0.03 0.03 -0.05 -0.02 0.01 -0.02 0.01 -0.02 17 8 0.00 -0.06 0.04 0.01 -0.14 0.05 0.02 0.35 -0.12 18 8 0.02 -0.03 0.04 -0.07 -0.01 -0.02 -0.02 -0.14 -0.06 19 6 -0.01 0.05 -0.01 0.06 0.08 0.06 0.06 -0.12 0.13 20 1 -0.09 0.09 0.00 -0.04 0.16 0.12 0.45 -0.27 0.10 21 1 0.03 0.05 -0.04 0.18 0.10 0.00 -0.09 -0.13 0.18 22 1 0.03 0.08 -0.05 0.07 0.14 0.06 -0.13 -0.30 0.29 23 6 0.01 0.00 0.01 -0.03 -0.02 0.01 0.02 0.02 -0.01 24 6 -0.03 -0.03 0.01 0.00 0.01 0.00 0.00 0.01 0.00 25 6 -0.05 -0.02 -0.01 0.00 -0.01 0.03 -0.01 0.02 0.01 26 6 -0.01 0.02 -0.04 0.02 -0.01 0.00 -0.01 0.02 0.01 27 6 0.00 0.01 0.00 -0.02 -0.03 0.00 0.01 0.03 0.02 28 1 0.02 -0.01 0.00 -0.04 -0.01 0.01 0.01 0.00 -0.02 29 1 -0.09 -0.01 -0.01 -0.01 0.02 0.05 0.00 0.02 0.01 30 1 0.03 0.06 -0.02 0.05 0.02 0.02 -0.02 0.01 0.01 31 1 -0.01 0.03 0.01 -0.02 -0.05 -0.01 -0.01 0.03 0.03 32 1 -0.03 -0.03 0.01 0.01 0.02 0.01 0.00 0.02 0.00 33 8 0.00 -0.02 0.02 -0.03 -0.01 -0.01 0.01 0.01 -0.01 34 8 -0.04 -0.06 0.01 0.01 0.02 -0.01 0.00 0.00 0.00 35 8 -0.03 -0.05 0.03 -0.01 -0.04 0.05 -0.02 0.01 0.01 36 1 -0.04 -0.03 0.05 0.00 -0.02 0.05 -0.01 0.01 0.00 37 8 -0.02 0.04 -0.12 0.05 -0.05 -0.07 -0.02 0.03 0.03 38 1 -0.01 0.04 -0.12 0.11 -0.03 -0.05 -0.04 0.02 0.03 39 6 0.02 0.03 -0.02 -0.03 -0.03 0.02 0.02 0.03 -0.03 40 8 -0.05 -0.07 0.06 -0.04 -0.03 0.03 -0.01 -0.01 -0.01 41 8 0.08 0.13 -0.12 -0.02 -0.02 0.00 0.03 0.07 -0.05 42 6 -0.04 -0.02 0.04 0.01 0.01 -0.02 0.00 0.00 0.00 43 6 -0.01 -0.04 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 44 6 0.03 0.02 -0.06 -0.02 0.00 0.02 0.01 0.00 -0.01 45 6 -0.02 -0.01 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 46 6 -0.04 -0.02 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 47 1 -0.02 -0.03 0.08 0.01 0.01 -0.03 0.01 -0.01 0.02 48 1 0.13 0.01 -0.11 -0.08 0.00 0.04 0.02 0.00 -0.02 49 1 -0.05 -0.03 -0.02 0.03 0.05 -0.01 0.00 0.00 -0.01 50 1 -0.03 -0.02 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 51 1 0.02 -0.11 0.02 -0.01 0.05 -0.01 0.01 -0.01 0.00 52 8 -0.10 -0.03 0.06 0.02 0.02 -0.02 -0.01 0.00 0.01 53 8 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 54 8 -0.04 0.15 -0.12 0.02 -0.06 0.06 0.00 0.02 -0.02 55 1 -0.02 0.16 -0.15 0.01 -0.07 0.08 0.00 0.02 -0.02 56 8 0.01 -0.01 0.06 0.02 -0.01 -0.07 0.00 0.00 0.00 57 1 0.01 -0.01 0.05 0.03 0.00 -0.10 0.00 0.00 -0.01 58 6 0.02 -0.01 0.01 0.01 0.01 -0.02 0.01 -0.01 -0.01 59 8 -0.05 -0.01 0.00 0.01 0.01 -0.02 0.01 0.00 -0.03 60 8 0.16 0.02 -0.03 0.00 0.01 -0.02 0.02 -0.03 -0.02 61 6 0.06 0.01 -0.05 0.00 0.01 -0.01 0.01 0.00 -0.05 62 1 0.28 0.07 0.13 -0.08 -0.04 -0.08 -0.05 -0.07 -0.11 63 1 0.15 0.01 -0.32 -0.04 0.03 0.10 -0.02 0.02 0.05 64 1 -0.15 -0.04 0.02 0.10 0.03 -0.04 0.11 0.03 -0.09 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.01 0.00 0.02 0.00 -0.01 0.01 0.00 0.00 0.01 67 6 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 68 6 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 69 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 70 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 71 1 0.03 0.00 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 72 1 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 73 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 74 1 0.01 0.00 0.04 0.01 0.00 0.02 0.00 0.01 0.01 75 8 0.01 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 76 8 -0.02 -0.01 0.02 -0.01 -0.01 0.01 -0.01 0.00 0.01 77 1 -0.03 -0.01 0.03 -0.02 -0.01 0.02 -0.01 0.00 0.01 78 8 0.02 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 80 8 0.02 0.02 -0.01 0.01 0.00 -0.01 0.00 0.00 0.01 81 1 -0.01 -0.02 -0.01 0.01 0.01 -0.01 -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 0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 84 8 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 85 6 0.01 0.01 0.02 0.01 0.00 0.01 -0.01 0.00 0.01 86 1 -0.03 -0.02 0.04 -0.04 -0.02 0.03 -0.02 -0.01 0.01 87 1 0.02 0.01 -0.03 0.02 0.01 -0.04 -0.01 -0.01 -0.01 88 1 0.04 0.02 0.06 0.05 0.01 0.06 0.00 0.01 0.02 89 6 -0.02 -0.01 0.00 0.03 0.04 -0.02 -0.05 -0.04 0.00 90 1 -0.15 0.12 -0.30 -0.01 0.09 -0.23 -0.12 0.03 -0.05 91 1 -0.18 -0.22 0.18 -0.05 -0.06 0.08 -0.10 -0.12 0.04 92 1 0.30 0.11 0.09 0.21 0.15 0.04 0.03 -0.04 0.01 93 19 -0.02 0.00 0.01 -0.03 0.01 0.03 -0.01 -0.03 0.08 25 26 27 A A A Frequencies -- 120.9920 122.4103 125.4933 Red. masses -- 1.4908 1.3843 4.0159 Frc consts -- 0.0129 0.0122 0.0373 IR Inten -- 1.5200 2.3302 0.5062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 -0.06 0.01 2 6 -0.01 0.00 0.00 -0.01 0.01 0.01 0.01 -0.04 -0.01 3 6 -0.01 0.00 0.01 0.00 0.00 0.01 0.01 -0.05 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 5 6 -0.01 0.00 0.01 0.02 -0.01 0.00 -0.03 -0.01 0.02 6 1 -0.01 0.00 0.01 0.00 0.00 0.01 0.03 -0.07 -0.02 7 1 -0.01 -0.01 0.00 0.01 0.01 0.02 -0.03 0.00 -0.02 8 1 -0.01 0.01 0.01 0.03 -0.02 0.00 -0.08 0.04 0.03 9 1 -0.01 0.00 0.00 0.00 0.01 0.02 -0.03 -0.04 -0.07 10 8 0.00 -0.01 0.00 -0.02 0.02 0.00 0.06 -0.12 0.00 11 8 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.04 0.04 0.04 12 8 -0.01 0.00 0.01 -0.01 -0.01 0.02 -0.02 -0.05 -0.06 13 1 -0.02 0.00 0.01 -0.02 -0.01 0.02 0.01 -0.07 -0.08 14 8 0.01 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.03 0.04 15 1 0.01 0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.06 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 17 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.02 19 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 20 1 -0.01 0.02 0.01 -0.01 0.00 0.00 -0.02 0.05 0.01 21 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.04 -0.05 22 1 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 23 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.01 24 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.04 25 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.04 0.01 0.10 26 6 -0.01 0.01 0.00 0.00 0.01 -0.01 0.01 0.03 0.03 27 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.03 0.02 28 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 -0.02 29 1 -0.01 0.00 -0.01 -0.02 0.01 0.00 -0.08 0.08 0.13 30 1 -0.02 0.01 0.00 0.02 0.02 0.00 0.07 0.03 0.05 31 1 -0.01 0.01 0.01 -0.01 0.00 0.00 0.01 0.03 0.02 32 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.07 0.04 33 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 34 8 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.02 35 8 -0.01 0.00 -0.01 -0.01 -0.02 0.01 -0.06 -0.08 0.16 36 1 -0.01 0.00 -0.01 -0.01 -0.01 0.02 -0.04 -0.04 0.17 37 8 -0.01 0.01 0.00 0.00 0.00 -0.04 0.00 0.05 -0.02 38 1 -0.02 0.01 -0.01 0.02 0.01 -0.04 0.03 0.03 0.03 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.05 -0.03 40 8 0.00 0.01 0.00 0.00 0.01 0.00 0.04 0.03 -0.02 41 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.07 -0.06 42 6 0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 0.01 -0.02 43 6 0.00 -0.02 0.00 0.00 0.00 0.01 -0.05 0.02 0.00 44 6 0.02 0.00 -0.02 0.00 0.01 0.00 -0.04 0.01 0.02 45 6 0.01 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.01 -0.01 46 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 47 1 0.02 -0.01 0.02 0.02 -0.01 0.03 -0.03 0.01 -0.03 48 1 0.06 -0.01 -0.05 0.01 0.00 -0.01 -0.08 0.01 0.04 49 1 0.00 -0.01 -0.02 0.01 0.00 0.00 0.01 0.04 -0.01 50 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.04 -0.01 0.01 51 1 0.00 -0.04 -0.01 0.01 -0.01 0.02 -0.06 0.05 -0.01 52 8 -0.01 -0.02 0.01 -0.03 0.00 0.02 -0.01 0.02 -0.03 53 8 0.00 -0.02 0.01 0.00 0.01 0.00 -0.05 0.01 0.01 54 8 0.00 0.05 -0.04 0.00 0.02 0.00 -0.01 -0.02 0.07 55 1 0.00 0.05 -0.05 0.00 0.02 0.00 -0.03 -0.02 0.09 56 8 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.04 57 1 0.01 0.00 0.00 0.01 0.00 -0.01 0.02 -0.01 -0.08 58 6 0.03 -0.01 -0.01 0.03 0.00 -0.01 -0.02 0.03 -0.01 59 8 0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.03 0.01 0.02 60 8 0.06 -0.01 -0.01 0.08 0.00 -0.02 0.01 0.07 -0.01 61 6 -0.02 -0.02 0.00 -0.02 -0.01 0.01 0.00 0.03 0.05 62 1 -0.24 -0.16 -0.20 -0.30 -0.20 -0.26 0.03 0.06 0.09 63 1 -0.13 0.04 0.31 -0.16 0.09 0.42 0.01 0.06 0.02 64 1 0.26 0.05 -0.09 0.37 0.09 -0.11 -0.02 0.00 0.09 65 6 -0.02 0.01 0.03 0.02 0.00 -0.01 -0.06 -0.01 0.00 66 6 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.05 -0.01 67 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 68 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 69 6 -0.01 0.00 0.01 0.01 0.00 0.00 -0.05 0.01 0.01 70 1 -0.02 0.03 0.02 0.02 -0.02 -0.01 -0.04 0.00 0.00 71 1 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.01 72 1 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.01 0.04 -0.01 73 1 -0.02 0.01 0.00 0.01 -0.01 0.01 -0.06 0.03 0.01 74 1 0.00 -0.03 -0.04 0.00 0.03 0.02 0.00 -0.07 -0.01 75 8 -0.02 -0.01 0.01 0.01 0.01 0.00 -0.05 -0.04 -0.02 76 8 0.05 0.01 -0.01 -0.03 0.00 0.01 0.00 -0.06 -0.01 77 1 0.06 -0.01 -0.03 -0.03 0.01 0.02 0.00 -0.09 -0.01 78 8 0.01 0.00 0.03 -0.01 0.01 -0.02 0.05 -0.02 -0.01 79 1 0.05 -0.03 0.03 -0.03 0.02 -0.02 0.06 -0.02 -0.01 80 8 0.01 0.01 -0.02 -0.01 0.00 0.02 0.01 0.03 -0.02 81 1 0.00 -0.02 -0.01 -0.01 0.00 0.02 0.03 0.03 -0.02 82 6 -0.02 0.01 0.04 0.01 0.00 -0.03 -0.03 -0.01 0.01 83 8 -0.01 0.02 0.03 0.00 -0.02 -0.02 0.00 0.05 0.02 84 8 -0.01 0.00 0.05 0.01 0.01 -0.04 0.00 -0.05 0.01 85 6 0.04 0.04 -0.06 -0.03 -0.02 0.04 0.10 0.07 -0.01 86 1 0.45 0.15 -0.21 -0.34 -0.10 0.15 0.00 0.04 0.03 87 1 -0.04 0.03 0.32 0.03 -0.02 -0.25 0.15 0.15 -0.15 88 1 -0.25 -0.06 -0.38 0.18 0.04 0.27 0.25 0.01 0.08 89 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 -0.04 0.04 90 1 0.04 -0.04 0.08 0.06 -0.06 0.12 0.10 -0.17 0.38 91 1 0.05 0.07 -0.06 0.07 0.10 -0.09 0.15 0.17 -0.15 92 1 -0.10 -0.02 -0.02 -0.15 -0.03 -0.04 -0.37 -0.19 -0.06 93 19 0.00 0.01 0.00 0.00 0.00 0.01 0.03 0.01 -0.08 28 29 30 A A A Frequencies -- 126.7007 130.3364 135.8090 Red. masses -- 6.6373 2.3417 2.3808 Frc consts -- 0.0628 0.0234 0.0259 IR Inten -- 8.1420 1.3956 1.8818 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.01 0.01 0.01 -0.01 0.03 -0.01 0.00 2 6 0.01 -0.07 -0.04 0.02 0.01 -0.01 0.03 0.01 -0.01 3 6 0.00 -0.02 -0.05 0.02 0.01 -0.02 0.03 -0.01 -0.02 4 6 -0.03 0.00 -0.03 0.01 0.02 -0.02 0.01 0.01 -0.01 5 6 -0.09 0.04 0.01 0.01 0.01 -0.02 0.02 0.00 -0.01 6 1 0.00 -0.02 -0.05 0.03 0.01 -0.03 0.05 -0.02 -0.03 7 1 -0.06 -0.05 -0.08 0.01 0.02 -0.02 0.01 0.04 -0.02 8 1 -0.18 0.13 0.04 0.01 0.00 -0.02 0.01 -0.01 -0.01 9 1 -0.07 -0.08 -0.14 0.03 0.01 0.00 0.03 0.01 -0.01 10 8 0.10 -0.19 -0.04 0.01 0.02 0.00 0.03 0.00 0.00 11 8 0.04 0.04 0.03 0.02 0.00 -0.01 0.03 0.02 0.00 12 8 0.03 0.00 -0.09 0.02 0.02 -0.04 0.00 -0.01 -0.06 13 1 0.08 -0.01 -0.11 0.04 0.02 -0.04 0.03 -0.02 -0.07 14 8 0.05 0.01 -0.02 0.00 0.01 -0.02 -0.02 0.00 0.01 15 1 0.06 0.02 -0.02 -0.01 0.01 -0.02 -0.02 0.01 0.02 16 6 -0.02 -0.01 -0.03 0.01 0.00 0.00 0.02 0.00 0.01 17 8 0.00 -0.07 -0.01 0.00 0.02 0.00 0.00 0.02 0.00 18 8 -0.05 0.08 -0.07 0.02 -0.01 0.02 0.03 -0.01 0.03 19 6 0.01 0.04 -0.03 -0.01 -0.02 0.00 -0.01 -0.02 0.00 20 1 -0.04 0.09 0.02 0.00 -0.05 -0.02 0.00 -0.04 -0.03 21 1 0.06 0.07 -0.08 -0.03 -0.04 0.03 -0.04 -0.03 0.02 22 1 0.03 0.05 -0.04 -0.01 -0.02 0.01 -0.01 -0.02 -0.01 23 6 0.02 0.02 0.02 0.01 0.00 0.01 0.01 0.00 -0.01 24 6 0.00 -0.03 0.01 0.01 -0.01 0.01 -0.01 0.00 0.02 25 6 0.01 0.00 -0.04 0.02 -0.01 -0.01 -0.02 0.00 0.04 26 6 -0.06 -0.02 0.05 0.01 -0.02 0.01 0.01 0.00 0.01 27 6 0.01 0.03 0.02 0.02 -0.01 -0.01 0.01 0.01 -0.01 28 1 0.04 0.02 0.02 0.02 0.01 0.02 0.02 0.01 -0.01 29 1 0.06 -0.05 -0.06 0.04 -0.02 -0.02 -0.04 0.03 0.06 30 1 -0.17 -0.13 -0.01 -0.02 -0.05 -0.01 0.03 -0.01 0.01 31 1 0.01 0.05 0.02 0.02 -0.01 -0.01 0.01 0.00 -0.01 32 1 0.00 -0.06 0.01 0.01 -0.03 0.01 -0.01 0.02 0.01 33 8 0.02 0.01 0.05 0.01 0.00 0.03 0.01 0.00 0.00 34 8 0.00 -0.04 0.01 0.01 0.00 0.00 -0.01 0.00 0.02 35 8 0.01 0.08 -0.10 0.03 0.02 -0.03 -0.02 -0.05 0.08 36 1 0.00 0.04 -0.12 0.02 0.00 -0.03 -0.01 -0.02 0.08 37 8 -0.12 0.04 0.26 0.00 -0.01 0.07 0.00 0.01 -0.01 38 1 -0.26 -0.01 0.23 -0.03 -0.02 0.07 0.01 0.00 0.02 39 6 0.01 0.02 0.03 -0.02 -0.03 0.03 0.00 -0.01 0.00 40 8 0.02 0.03 0.04 0.00 -0.01 0.01 0.02 0.02 -0.02 41 8 0.01 0.01 0.03 -0.05 -0.06 0.07 -0.04 -0.06 0.05 42 6 0.00 -0.03 0.05 0.00 -0.01 -0.01 -0.02 0.01 0.00 43 6 0.03 -0.04 0.03 -0.03 0.00 0.00 -0.02 0.02 0.00 44 6 0.04 -0.01 -0.02 -0.01 0.00 0.00 -0.03 0.01 0.02 45 6 0.01 -0.03 0.02 -0.01 -0.01 0.01 -0.01 0.01 0.00 46 6 0.01 -0.03 0.02 0.00 -0.01 0.00 -0.02 0.01 0.01 47 1 0.02 -0.02 0.07 0.00 -0.01 -0.01 -0.02 0.01 0.00 48 1 0.13 -0.02 -0.05 0.01 0.01 0.00 -0.06 0.01 0.03 49 1 -0.02 -0.06 0.02 -0.02 -0.04 0.01 0.00 0.03 0.00 50 1 0.02 -0.02 0.01 -0.01 -0.01 0.00 -0.03 0.00 0.01 51 1 0.05 -0.09 0.04 -0.04 0.00 -0.01 -0.01 0.04 0.02 52 8 -0.03 -0.04 0.06 -0.01 0.00 -0.01 -0.02 0.02 0.00 53 8 0.04 -0.01 0.01 -0.04 0.00 0.01 0.00 0.02 -0.02 54 8 -0.01 0.08 -0.08 -0.02 0.03 0.00 -0.01 -0.03 0.04 55 1 0.01 0.09 -0.10 -0.02 0.04 -0.01 -0.02 -0.03 0.05 56 8 -0.01 0.00 0.06 -0.02 0.01 0.04 0.00 0.00 -0.02 57 1 -0.01 -0.01 0.09 -0.02 0.00 0.08 0.01 0.00 -0.04 58 6 0.01 -0.03 0.04 0.00 0.00 -0.01 -0.01 0.02 -0.01 59 8 0.00 -0.03 0.04 -0.01 -0.02 0.00 -0.04 0.01 0.00 60 8 0.02 -0.04 0.04 0.03 0.02 -0.02 0.03 0.04 -0.02 61 6 -0.03 -0.04 0.04 0.00 0.00 0.03 0.00 0.03 0.01 62 1 -0.07 -0.05 0.01 -0.09 -0.07 -0.07 -0.11 -0.07 -0.10 63 1 -0.05 -0.06 0.09 -0.05 0.06 0.18 -0.06 0.11 0.18 64 1 0.00 -0.03 0.03 0.17 0.02 -0.01 0.18 0.06 -0.03 65 6 0.05 0.01 0.00 -0.07 0.00 0.01 0.04 -0.01 -0.04 66 6 0.01 0.04 0.01 -0.01 -0.05 -0.02 0.00 0.01 0.02 67 6 0.00 0.02 0.01 0.01 -0.01 0.00 0.01 0.00 -0.01 68 6 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.02 0.00 0.00 69 6 0.04 0.00 0.01 -0.05 0.02 0.00 0.03 0.00 -0.01 70 1 0.04 -0.01 0.00 -0.05 0.01 0.01 0.04 -0.02 -0.03 71 1 0.00 0.02 0.01 0.00 0.00 -0.01 0.02 -0.01 0.00 72 1 0.01 -0.02 0.01 -0.02 0.04 -0.02 0.02 -0.01 0.00 73 1 0.05 -0.02 0.01 -0.07 0.04 0.00 0.04 -0.01 0.00 74 1 0.01 0.06 0.01 0.00 -0.08 -0.03 0.01 0.05 0.07 75 8 0.05 0.03 0.02 -0.06 -0.04 -0.02 0.04 0.01 -0.02 76 8 0.00 0.05 0.01 0.02 -0.05 -0.01 -0.07 -0.03 0.02 77 1 0.01 0.07 0.01 0.02 -0.09 -0.03 -0.08 -0.01 0.05 78 8 -0.03 0.02 0.00 0.05 -0.02 0.01 0.00 0.01 -0.03 79 1 -0.05 0.03 0.00 0.08 -0.04 0.01 -0.06 0.03 -0.03 80 8 -0.01 -0.03 0.02 0.01 0.04 -0.04 0.00 -0.01 0.01 81 1 -0.02 -0.05 0.02 0.01 0.01 -0.03 0.00 0.00 0.01 82 6 0.03 0.01 -0.02 -0.04 0.00 0.01 0.03 -0.01 -0.03 83 8 0.00 -0.05 -0.01 -0.02 0.06 0.04 0.03 -0.03 -0.08 84 8 0.01 0.05 -0.05 0.00 -0.04 -0.03 0.00 0.00 0.06 85 6 -0.09 -0.06 0.02 0.10 0.08 -0.02 -0.03 -0.05 0.06 86 1 -0.28 -0.08 0.07 -0.13 0.07 0.04 0.27 -0.09 -0.01 87 1 -0.08 -0.12 -0.14 0.18 0.18 -0.30 -0.11 -0.10 0.40 88 1 -0.01 0.01 0.14 0.35 0.00 0.15 -0.30 0.04 -0.12 89 6 0.04 0.02 0.07 0.02 0.02 -0.01 0.03 -0.01 0.03 90 1 0.08 -0.01 0.11 -0.13 0.17 -0.32 -0.13 0.14 -0.22 91 1 0.07 0.07 0.06 -0.16 -0.21 0.19 -0.15 -0.21 0.24 92 1 0.01 -0.01 0.05 0.37 0.12 0.08 0.36 0.02 0.08 93 19 -0.04 0.07 -0.14 -0.02 0.00 -0.01 -0.04 0.01 -0.05 31 32 33 A A A Frequencies -- 136.9491 140.7430 154.3424 Red. masses -- 8.3128 3.1409 4.7245 Frc consts -- 0.0919 0.0367 0.0663 IR Inten -- 13.6977 3.4428 2.7658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.05 0.01 -0.02 0.01 -0.06 -0.03 0.05 2 6 -0.01 0.04 0.05 -0.01 0.01 0.00 -0.05 0.01 0.04 3 6 -0.02 0.02 0.03 0.00 -0.02 0.01 -0.06 -0.01 0.04 4 6 -0.01 -0.01 0.01 0.00 -0.01 0.02 -0.04 -0.05 0.02 5 6 -0.01 -0.02 0.02 0.01 -0.01 0.01 -0.05 -0.05 0.04 6 1 -0.01 0.03 0.01 0.01 -0.04 0.01 -0.07 0.02 0.03 7 1 -0.01 -0.03 0.01 0.00 0.01 0.02 -0.04 -0.07 0.02 8 1 0.01 -0.08 0.01 0.00 -0.01 0.01 -0.04 -0.06 0.04 9 1 0.03 0.05 0.09 -0.02 0.01 -0.03 -0.05 0.01 0.03 10 8 -0.07 0.10 0.06 0.01 -0.02 0.01 -0.08 -0.01 0.06 11 8 0.00 -0.01 0.01 0.00 0.05 0.03 0.00 0.03 0.04 12 8 -0.03 0.01 0.05 -0.04 -0.04 0.00 -0.06 -0.03 0.13 13 1 -0.09 0.01 0.06 -0.05 -0.04 0.01 -0.12 0.00 0.15 14 8 -0.01 0.01 -0.04 -0.02 -0.02 0.04 -0.04 -0.04 -0.02 15 1 0.00 -0.02 -0.05 -0.01 -0.01 0.05 -0.05 -0.06 -0.03 16 6 0.00 -0.03 0.05 0.00 0.00 0.00 -0.04 0.00 0.00 17 8 0.00 0.10 0.01 0.00 -0.01 0.00 0.03 -0.02 0.01 18 8 0.02 -0.16 0.06 0.00 0.02 0.00 -0.09 0.02 -0.07 19 6 0.00 0.00 0.04 0.00 0.01 -0.01 0.06 0.10 0.02 20 1 0.06 -0.04 0.02 0.00 0.03 0.01 0.08 0.20 0.16 21 1 -0.04 -0.02 0.07 0.00 0.02 -0.02 0.09 0.20 -0.12 22 1 -0.03 -0.03 0.07 0.00 0.00 -0.01 0.03 0.00 0.02 23 6 -0.02 -0.01 -0.02 -0.02 0.03 -0.04 0.03 0.01 -0.02 24 6 0.02 -0.01 -0.04 -0.01 0.04 -0.04 0.04 0.01 -0.04 25 6 0.02 -0.01 -0.02 -0.06 0.03 0.03 0.03 0.02 -0.04 26 6 0.02 -0.01 -0.03 -0.03 0.04 -0.01 0.01 0.03 -0.01 27 6 -0.01 -0.03 0.00 -0.03 0.03 0.00 0.01 0.02 0.03 28 1 -0.04 -0.02 -0.02 -0.04 0.02 -0.04 0.00 -0.02 -0.03 29 1 0.01 0.00 -0.02 -0.08 0.09 0.07 0.05 0.00 -0.05 30 1 0.04 0.05 -0.01 0.01 0.06 0.01 0.00 0.07 -0.01 31 1 -0.02 -0.04 0.01 -0.05 0.03 0.01 0.00 0.02 0.04 32 1 0.02 -0.02 -0.03 0.02 0.09 -0.04 0.04 0.01 -0.03 33 8 -0.01 0.00 -0.03 -0.02 0.01 -0.08 0.03 0.01 -0.03 34 8 0.02 0.00 -0.04 0.00 0.00 -0.05 0.03 0.00 -0.04 35 8 0.02 -0.03 -0.01 -0.08 -0.06 0.08 0.04 0.06 -0.07 36 1 0.02 -0.02 0.00 -0.06 -0.01 0.09 0.02 0.03 -0.07 37 8 0.05 -0.03 -0.10 -0.04 0.05 -0.07 0.03 0.02 -0.03 38 1 0.10 -0.01 -0.10 -0.01 0.04 -0.03 0.04 0.04 -0.06 39 6 0.00 0.00 -0.02 -0.01 0.01 -0.03 0.05 0.03 -0.04 40 8 0.01 0.04 0.06 0.02 0.06 -0.07 0.08 0.07 -0.10 41 8 0.04 -0.02 -0.05 -0.06 -0.06 0.04 0.01 -0.02 0.01 42 6 0.04 -0.01 -0.01 0.03 -0.01 0.00 0.04 -0.02 0.00 43 6 0.04 -0.01 0.00 0.04 -0.02 0.00 -0.02 -0.01 0.03 44 6 0.05 -0.01 0.00 0.04 -0.01 -0.02 0.04 0.01 0.03 45 6 0.05 -0.01 0.00 0.04 0.00 -0.02 0.05 -0.02 0.03 46 6 0.04 -0.02 -0.02 0.02 -0.01 -0.03 0.06 -0.02 -0.02 47 1 0.04 0.00 -0.01 0.03 -0.01 0.00 0.07 0.00 0.04 48 1 0.05 -0.01 0.00 0.05 -0.02 -0.03 0.08 0.01 0.02 49 1 0.05 -0.02 0.00 0.05 0.02 -0.03 0.05 -0.07 0.04 50 1 0.06 -0.02 -0.03 0.05 -0.01 -0.04 0.08 -0.04 -0.03 51 1 0.04 -0.01 -0.01 0.03 -0.04 -0.01 -0.02 -0.02 0.02 52 8 0.03 -0.01 -0.01 0.03 -0.02 0.00 -0.03 -0.02 0.02 53 8 0.04 0.00 0.00 0.03 -0.01 0.02 -0.03 0.02 0.02 54 8 0.05 -0.01 0.00 0.04 0.01 -0.01 0.03 0.09 0.05 55 1 0.04 0.01 0.00 0.04 0.00 -0.01 0.00 0.12 0.06 56 8 0.05 -0.01 0.01 0.05 -0.02 -0.05 0.03 0.01 0.07 57 1 0.05 -0.01 0.03 0.05 -0.02 -0.11 0.02 0.00 0.13 58 6 0.00 -0.02 0.01 0.01 -0.02 0.01 0.02 -0.03 0.01 59 8 0.02 -0.03 0.02 0.04 -0.01 0.00 0.06 -0.03 0.02 60 8 -0.05 -0.03 0.03 -0.04 -0.04 0.02 -0.03 -0.04 0.02 61 6 -0.01 -0.03 0.04 -0.02 -0.03 0.01 -0.01 -0.05 0.05 62 1 0.05 0.04 0.10 -0.02 0.01 0.02 -0.01 0.03 0.08 63 1 0.03 -0.08 -0.06 -0.01 -0.09 -0.01 0.01 -0.11 0.01 64 1 -0.11 -0.07 0.08 -0.07 -0.04 0.02 -0.09 -0.07 0.08 65 6 0.00 0.00 0.02 0.00 0.01 0.05 -0.01 -0.01 -0.04 66 6 0.03 -0.02 0.02 0.02 0.02 0.00 -0.03 -0.02 -0.02 67 6 0.05 0.00 0.01 -0.01 0.00 0.02 0.00 0.01 -0.02 68 6 0.03 0.02 -0.02 0.00 -0.01 0.02 -0.01 0.03 -0.01 69 6 0.02 0.02 0.00 0.01 -0.01 0.02 -0.03 0.02 0.02 70 1 -0.02 0.01 0.02 -0.02 0.01 0.04 0.06 -0.02 -0.03 71 1 0.06 0.01 0.01 -0.02 0.00 0.02 -0.01 0.00 -0.02 72 1 0.01 0.03 -0.02 0.00 -0.02 0.02 -0.01 0.05 -0.01 73 1 0.01 0.03 -0.02 0.01 -0.02 0.01 -0.03 0.03 0.03 74 1 0.04 -0.04 0.02 0.01 -0.01 -0.06 -0.02 0.01 0.05 75 8 0.02 -0.02 0.04 0.01 0.01 0.07 -0.03 -0.01 -0.11 76 8 0.05 -0.01 0.02 0.09 0.09 -0.01 -0.11 -0.12 0.00 77 1 0.04 -0.03 0.02 0.11 0.10 -0.04 -0.13 -0.15 0.03 78 8 0.10 -0.01 0.03 -0.02 0.00 0.02 0.03 0.01 -0.04 79 1 0.10 -0.03 0.03 0.04 -0.01 0.02 -0.03 0.02 -0.03 80 8 0.03 0.01 -0.03 0.00 -0.02 0.02 0.00 0.03 -0.02 81 1 -0.02 -0.05 -0.03 0.00 -0.02 0.02 -0.01 0.00 -0.01 82 6 0.00 0.00 0.02 0.00 0.01 0.03 -0.01 0.00 -0.05 83 8 0.00 0.01 0.04 -0.02 -0.01 0.08 0.01 0.03 -0.09 84 8 0.01 0.00 -0.01 0.01 0.02 -0.04 -0.01 -0.02 0.01 85 6 0.02 0.02 -0.03 -0.02 -0.01 -0.06 0.03 0.02 0.07 86 1 -0.08 0.04 -0.01 -0.23 0.07 -0.03 0.14 -0.09 0.08 87 1 0.05 0.04 -0.15 0.02 -0.02 -0.28 0.00 0.05 0.20 88 1 0.12 -0.02 0.03 0.13 -0.07 0.03 -0.05 0.09 0.05 89 6 0.13 0.03 0.13 -0.03 -0.02 0.01 -0.03 -0.07 0.02 90 1 0.32 -0.16 0.35 -0.26 0.20 -0.24 -0.20 0.10 -0.04 91 1 0.29 0.30 0.03 -0.26 -0.30 0.27 -0.17 -0.25 0.17 92 1 -0.11 -0.07 0.06 0.37 -0.03 0.07 0.19 -0.17 0.02 93 19 -0.31 0.08 -0.14 0.01 0.01 -0.01 0.03 0.02 -0.02 34 35 36 A A A Frequencies -- 155.5355 162.7890 169.7198 Red. masses -- 5.2928 5.9827 7.8002 Frc consts -- 0.0754 0.0934 0.1324 IR Inten -- 0.7587 2.7437 19.2132 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.05 -0.01 -0.01 0.02 0.03 0.01 -0.08 2 6 0.02 0.00 -0.03 0.01 0.00 0.01 0.00 -0.03 -0.06 3 6 0.03 0.00 -0.02 0.00 0.00 -0.01 0.03 -0.03 0.00 4 6 0.03 0.04 0.00 -0.01 -0.01 -0.01 0.05 -0.02 0.01 5 6 0.04 0.05 -0.03 -0.01 -0.02 0.01 0.08 -0.01 -0.04 6 1 0.04 -0.02 -0.01 0.01 0.01 -0.01 -0.02 -0.01 0.03 7 1 0.04 0.06 0.01 -0.01 -0.01 -0.02 0.06 0.06 0.03 8 1 0.05 0.06 -0.03 -0.02 -0.03 0.01 0.11 0.03 -0.03 9 1 0.01 0.00 -0.04 0.02 0.00 0.02 -0.01 -0.03 -0.09 10 8 0.05 0.00 -0.06 -0.01 0.01 0.03 0.03 -0.03 -0.09 11 8 -0.03 -0.01 -0.03 0.03 0.00 0.01 -0.02 -0.01 -0.05 12 8 0.02 0.01 -0.07 0.00 0.00 -0.01 0.08 -0.02 0.05 13 1 0.05 -0.01 -0.08 0.00 0.00 -0.01 0.04 -0.01 0.06 14 8 0.03 0.02 0.04 -0.01 0.00 -0.03 -0.04 -0.06 0.08 15 1 0.04 0.05 0.06 -0.01 -0.02 -0.04 -0.16 -0.05 0.11 16 6 0.03 0.01 -0.02 0.00 -0.01 0.02 -0.01 0.08 -0.09 17 8 -0.02 0.00 -0.02 0.00 0.01 0.01 0.05 -0.08 -0.05 18 8 0.06 0.01 0.04 0.00 -0.03 0.01 -0.06 0.23 -0.14 19 6 -0.04 -0.08 -0.02 0.00 0.02 0.01 0.09 0.05 -0.02 20 1 -0.06 -0.14 -0.12 0.01 0.03 0.02 0.21 0.20 0.23 21 1 -0.06 -0.14 0.07 0.00 0.03 0.00 0.09 0.24 -0.27 22 1 -0.02 -0.01 -0.02 0.00 0.01 0.01 0.02 -0.19 0.00 23 6 -0.07 0.04 -0.01 0.01 -0.01 -0.03 0.02 0.03 -0.02 24 6 0.01 0.08 -0.06 0.00 0.05 0.07 0.00 0.03 0.03 25 6 -0.01 0.05 0.04 0.06 0.03 0.07 0.01 0.03 0.03 26 6 -0.01 0.01 0.02 0.08 -0.01 0.03 0.01 0.01 0.01 27 6 -0.03 0.01 -0.02 0.02 -0.03 0.00 0.01 0.02 -0.03 28 1 -0.10 0.09 0.02 0.01 -0.04 -0.04 0.03 0.00 -0.04 29 1 -0.02 0.13 0.10 0.07 0.02 0.06 0.01 0.04 0.03 30 1 -0.01 -0.03 0.01 0.11 0.02 0.05 0.01 -0.04 0.00 31 1 -0.04 -0.02 -0.03 0.02 -0.07 -0.01 0.03 0.02 -0.04 32 1 0.06 0.12 -0.04 -0.04 0.08 0.04 -0.02 0.05 0.01 33 8 -0.04 0.07 -0.08 0.01 0.02 0.01 0.02 0.03 0.01 34 8 0.02 0.04 -0.10 -0.01 0.07 0.09 -0.01 0.01 0.05 35 8 -0.03 -0.05 0.11 0.08 0.07 0.06 0.03 0.03 0.04 36 1 -0.02 0.00 0.13 0.07 0.04 0.05 0.02 0.03 0.05 37 8 0.01 -0.01 0.07 0.15 -0.08 -0.02 0.01 0.01 0.07 38 1 0.03 -0.03 0.13 0.25 -0.05 0.01 0.00 0.00 0.09 39 6 -0.08 0.01 0.04 0.01 0.00 -0.04 0.02 0.05 -0.05 40 8 -0.11 0.00 0.08 0.03 0.04 -0.04 0.05 0.09 -0.05 41 8 -0.06 0.03 0.01 0.01 -0.03 -0.03 0.01 0.02 -0.03 42 6 0.06 -0.03 0.03 -0.01 0.03 0.12 -0.02 0.00 0.03 43 6 -0.03 -0.06 0.05 -0.04 -0.11 0.05 0.03 -0.01 -0.02 44 6 0.04 -0.01 0.01 -0.07 -0.05 -0.04 0.01 -0.01 -0.02 45 6 0.06 -0.02 -0.02 -0.08 0.04 -0.04 -0.01 0.01 -0.01 46 6 0.06 -0.02 -0.06 -0.05 0.07 0.06 -0.02 0.01 0.04 47 1 0.12 0.00 0.11 0.02 0.03 0.16 -0.03 0.01 0.01 48 1 0.07 -0.03 -0.03 -0.07 -0.10 -0.10 -0.02 -0.01 -0.01 49 1 0.09 -0.01 -0.01 -0.09 0.10 -0.07 -0.02 0.05 -0.02 50 1 0.10 -0.01 -0.08 -0.08 0.15 0.07 -0.03 0.02 0.05 51 1 -0.01 -0.10 0.05 -0.01 -0.15 0.07 0.05 -0.02 -0.01 52 8 -0.08 -0.06 0.07 -0.09 -0.05 0.15 0.01 0.00 0.01 53 8 -0.03 -0.02 0.03 -0.01 -0.15 0.02 0.04 0.00 -0.02 54 8 0.04 0.10 0.05 -0.08 -0.02 -0.05 0.01 -0.07 -0.03 55 1 0.00 0.12 0.09 -0.06 -0.08 -0.05 0.03 -0.09 -0.05 56 8 0.07 -0.03 -0.03 -0.06 0.00 -0.11 0.02 -0.02 -0.03 57 1 0.07 -0.03 -0.06 -0.07 0.00 -0.22 0.02 -0.01 -0.10 58 6 0.05 -0.05 0.03 0.03 0.03 0.09 -0.03 -0.01 0.02 59 8 0.12 -0.03 0.01 0.04 0.10 0.01 -0.07 0.00 0.00 60 8 -0.04 -0.10 0.05 0.02 -0.05 0.08 0.01 -0.03 0.00 61 6 -0.03 -0.09 0.03 -0.10 0.01 -0.10 0.05 0.02 -0.07 62 1 0.01 0.06 0.10 -0.15 -0.01 -0.14 0.05 -0.11 -0.11 63 1 0.02 -0.25 -0.09 -0.09 -0.14 -0.07 0.02 0.11 -0.03 64 1 -0.23 -0.11 0.07 -0.16 0.09 -0.17 0.15 0.06 -0.12 65 6 0.01 0.01 -0.03 0.02 0.02 -0.01 -0.01 0.01 -0.01 66 6 -0.02 -0.01 -0.01 0.00 0.02 -0.02 0.00 -0.01 0.00 67 6 0.01 0.02 -0.02 0.01 0.03 -0.03 0.02 0.01 -0.01 68 6 0.00 0.03 -0.02 0.01 -0.01 -0.10 0.01 0.01 -0.02 69 6 -0.01 0.02 0.02 0.01 -0.02 -0.02 0.01 0.01 -0.03 70 1 0.06 0.00 -0.02 0.04 0.06 -0.01 -0.01 0.03 -0.01 71 1 0.02 0.02 -0.02 0.05 0.10 -0.03 0.03 0.02 -0.01 72 1 0.00 0.05 -0.03 -0.04 0.01 -0.11 0.02 -0.01 -0.01 73 1 -0.01 0.04 0.04 0.01 0.01 0.03 0.01 0.01 -0.04 74 1 0.00 0.02 0.05 0.01 0.03 0.01 0.01 -0.01 0.02 75 8 -0.01 0.00 -0.09 0.00 0.02 -0.05 0.00 -0.01 -0.01 76 8 -0.09 -0.09 0.01 -0.04 -0.01 -0.02 -0.02 -0.03 0.01 77 1 -0.11 -0.11 0.03 -0.05 0.00 0.00 -0.03 -0.05 0.01 78 8 0.03 0.02 -0.01 -0.05 0.02 0.07 0.05 0.00 0.02 79 1 -0.03 0.01 0.00 -0.06 -0.05 0.08 0.03 -0.02 0.02 80 8 0.01 0.02 -0.04 0.04 -0.01 -0.14 -0.01 0.02 0.02 81 1 -0.01 -0.04 -0.04 0.01 -0.13 -0.13 -0.07 0.01 0.01 82 6 0.00 0.01 -0.04 0.01 0.02 0.02 -0.01 0.01 0.01 83 8 0.01 0.02 -0.06 -0.01 0.00 0.07 -0.01 0.02 0.03 84 8 0.00 0.00 -0.01 0.01 0.04 -0.04 -0.01 0.00 0.00 85 6 0.00 0.01 0.05 -0.04 0.00 -0.05 0.01 0.02 -0.02 86 1 0.06 -0.06 0.06 -0.12 0.08 -0.06 0.00 0.05 -0.03 87 1 -0.01 0.02 0.12 -0.02 -0.03 -0.15 0.02 0.04 -0.05 88 1 -0.05 0.07 0.04 0.01 -0.05 -0.04 0.04 -0.02 -0.02 89 6 -0.02 0.11 -0.01 0.03 -0.03 0.04 0.01 -0.02 0.09 90 1 0.10 -0.01 0.01 -0.01 0.01 0.04 -0.05 0.04 0.12 91 1 0.08 0.23 -0.12 -0.01 -0.05 0.12 -0.04 -0.06 0.19 92 1 -0.17 0.19 0.00 0.11 -0.10 0.03 0.11 -0.15 0.05 93 19 -0.02 -0.03 0.05 0.03 0.00 -0.05 -0.21 -0.13 0.15 37 38 39 A A A Frequencies -- 177.1902 182.4649 184.3112 Red. masses -- 1.9418 5.3757 4.9589 Frc consts -- 0.0359 0.1054 0.0993 IR Inten -- 5.1038 2.6828 1.6327 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 2 6 0.04 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.02 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.01 -0.06 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 6 1 0.05 0.00 -0.05 -0.01 0.00 0.00 0.01 0.00 0.00 7 1 0.00 0.00 -0.04 0.00 0.00 0.00 0.01 0.01 0.00 8 1 0.00 -0.08 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 9 1 0.06 0.02 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 10 8 0.00 0.03 0.04 -0.01 0.00 0.00 0.01 0.00 -0.01 11 8 0.04 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 0.02 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 -0.01 13 1 0.09 0.01 -0.06 0.00 0.00 0.01 0.00 -0.01 -0.01 14 8 -0.06 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.09 -0.06 -0.12 -0.01 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.01 -0.01 17 8 0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 19 6 0.06 0.09 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 0.32 0.30 0.45 -0.04 -0.03 -0.05 0.01 0.00 0.00 21 1 -0.03 0.40 -0.34 0.02 -0.04 0.05 0.00 0.01 -0.02 22 1 -0.06 -0.37 0.08 0.01 0.06 -0.01 0.00 -0.01 -0.01 23 6 -0.01 0.00 0.00 -0.01 0.02 -0.02 0.03 -0.03 0.02 24 6 0.00 0.01 -0.02 0.01 0.05 0.01 0.00 -0.06 0.03 25 6 0.00 0.00 0.00 0.04 0.05 0.02 -0.03 -0.05 0.00 26 6 0.00 0.00 -0.01 0.05 0.00 0.02 -0.02 0.00 0.00 27 6 0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 28 1 -0.01 0.03 0.01 -0.02 0.00 -0.03 0.06 -0.02 0.03 29 1 -0.01 0.02 0.02 0.07 0.04 0.02 -0.05 -0.05 0.00 30 1 0.01 -0.01 -0.01 0.04 0.00 0.02 -0.01 -0.01 0.00 31 1 -0.01 -0.01 0.01 0.00 -0.04 -0.01 0.02 0.03 0.00 32 1 0.00 0.02 -0.01 0.01 0.07 0.01 0.00 -0.08 0.03 33 8 -0.01 0.01 -0.02 0.00 0.04 -0.01 0.01 -0.05 0.05 34 8 0.00 0.01 -0.02 0.00 0.03 0.00 0.00 -0.02 0.02 35 8 -0.01 -0.03 0.02 0.06 0.07 0.02 -0.07 -0.07 -0.01 36 1 -0.01 -0.02 0.03 0.04 0.02 0.02 -0.03 -0.03 -0.02 37 8 0.00 0.00 0.00 0.11 -0.07 0.03 -0.07 0.04 -0.03 38 1 0.00 -0.01 0.02 0.17 -0.04 0.05 -0.11 0.03 -0.04 39 6 -0.03 -0.03 0.03 -0.01 0.03 -0.03 0.03 -0.03 0.02 40 8 -0.05 -0.05 0.05 0.00 0.06 -0.02 0.03 -0.04 0.00 41 8 -0.02 -0.01 0.02 -0.01 0.01 -0.02 0.02 -0.02 0.02 42 6 0.00 0.00 -0.01 -0.02 -0.04 -0.02 0.05 0.03 0.04 43 6 -0.01 0.00 0.00 -0.05 -0.02 0.00 0.05 -0.02 -0.02 44 6 -0.01 0.00 0.00 -0.04 -0.02 -0.01 0.00 -0.02 -0.04 45 6 0.00 0.00 -0.01 -0.03 -0.03 -0.02 -0.03 0.02 -0.02 46 6 0.00 0.00 -0.02 -0.02 -0.03 -0.02 0.00 0.05 0.02 47 1 0.01 0.00 0.00 0.00 -0.03 0.00 0.05 -0.03 0.06 48 1 -0.01 0.00 0.00 -0.01 -0.02 -0.03 -0.03 -0.02 -0.04 49 1 0.00 -0.01 0.00 -0.01 0.00 -0.02 -0.06 0.00 -0.03 50 1 0.00 0.00 -0.02 -0.04 -0.03 -0.01 -0.01 0.09 0.02 51 1 -0.01 0.00 0.00 -0.05 -0.04 0.00 0.05 -0.05 -0.02 52 8 -0.02 0.00 0.00 -0.06 -0.03 0.00 0.02 0.01 0.04 53 8 -0.01 0.00 0.00 -0.06 0.00 0.00 0.03 -0.01 -0.01 54 8 -0.01 0.01 0.01 -0.06 0.03 -0.03 0.00 -0.11 -0.09 55 1 -0.01 0.01 0.01 -0.05 0.03 -0.03 0.05 -0.16 -0.12 56 8 0.00 0.00 -0.01 0.00 -0.06 -0.06 -0.07 0.05 0.00 57 1 0.00 0.00 -0.01 0.00 -0.05 -0.11 -0.09 0.04 0.03 58 6 0.00 0.00 -0.01 -0.03 -0.05 -0.02 0.13 0.05 0.03 59 8 0.01 0.00 0.00 -0.05 -0.08 0.01 0.24 0.12 -0.03 60 8 -0.01 0.00 0.00 -0.01 -0.03 -0.02 0.04 0.01 0.05 61 6 0.00 0.00 0.01 0.06 -0.03 0.04 -0.15 -0.03 -0.03 62 1 0.00 0.01 0.01 0.09 -0.05 0.06 -0.26 0.16 -0.04 63 1 0.00 -0.01 0.00 0.05 0.07 0.03 -0.12 -0.37 -0.02 64 1 -0.01 -0.01 0.02 0.11 -0.06 0.07 -0.37 0.00 -0.03 65 6 0.00 0.00 0.00 -0.07 -0.03 0.02 -0.06 0.00 -0.01 66 6 0.00 0.00 0.01 0.02 0.00 0.04 -0.01 -0.02 0.00 67 6 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 0.00 0.01 68 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.02 0.03 69 6 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 0.02 -0.02 70 1 -0.01 -0.01 0.00 -0.16 -0.14 0.03 -0.08 -0.05 0.00 71 1 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 -0.01 0.01 72 1 0.00 0.00 0.00 -0.02 -0.01 0.03 0.04 -0.03 0.05 73 1 0.00 0.00 0.00 -0.06 0.01 0.00 -0.04 0.03 -0.06 74 1 0.00 0.00 0.00 0.00 -0.09 -0.08 -0.01 -0.05 -0.02 75 8 0.00 0.00 0.02 -0.03 -0.01 0.18 -0.04 -0.01 0.04 76 8 0.02 0.02 0.00 0.17 0.19 0.00 0.03 0.02 0.00 77 1 0.02 0.03 0.00 0.21 0.21 -0.04 0.03 0.00 -0.02 78 8 0.00 0.00 0.00 0.01 -0.02 0.03 0.04 0.00 0.00 79 1 0.01 0.00 0.00 0.15 -0.03 0.01 0.07 0.00 0.00 80 8 0.00 0.00 0.00 0.01 0.03 0.01 -0.03 0.09 0.11 81 1 0.01 -0.01 0.00 0.02 0.01 0.02 -0.05 0.17 0.09 82 6 0.00 0.00 0.00 -0.03 -0.02 -0.11 -0.05 0.00 -0.07 83 8 0.00 0.00 0.00 0.02 0.03 -0.23 -0.02 0.06 -0.13 84 8 0.00 0.00 0.00 -0.02 -0.06 -0.06 -0.04 -0.02 -0.04 85 6 0.00 -0.01 0.00 0.02 0.01 0.15 0.03 0.06 0.08 86 1 0.00 -0.01 0.00 0.15 -0.26 0.21 0.12 -0.10 0.12 87 1 -0.01 -0.01 0.01 0.00 0.07 0.34 0.03 0.12 0.18 88 1 -0.01 0.00 0.00 -0.07 0.21 0.20 0.00 0.15 0.12 89 6 0.01 0.03 -0.03 0.00 0.01 0.05 0.01 -0.03 -0.03 90 1 0.07 -0.03 -0.06 -0.01 0.02 0.07 -0.01 -0.02 -0.04 91 1 0.05 0.08 -0.09 -0.01 0.02 0.09 0.00 -0.06 -0.05 92 1 -0.06 0.12 -0.01 0.04 -0.05 0.03 0.01 -0.01 -0.02 93 19 0.01 0.00 0.00 0.01 -0.01 0.00 -0.03 0.00 0.01 40 41 42 A A A Frequencies -- 190.1913 193.1181 200.0165 Red. masses -- 1.7086 6.3049 5.7000 Frc consts -- 0.0364 0.1385 0.1344 IR Inten -- 0.8777 7.7658 0.8299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.04 -0.01 0.02 -0.03 0.00 0.00 0.00 2 6 0.03 0.00 0.02 -0.02 0.00 -0.02 0.01 -0.01 0.00 3 6 0.02 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 4 6 -0.01 -0.03 -0.03 0.01 0.00 0.02 0.00 0.00 -0.01 5 6 -0.01 -0.05 0.01 0.00 0.03 -0.01 0.00 0.00 0.00 6 1 0.03 0.00 -0.03 -0.04 0.01 0.03 0.00 0.00 0.00 7 1 -0.01 -0.02 -0.03 0.01 0.01 0.02 0.00 0.00 -0.01 8 1 -0.02 -0.08 0.00 0.02 0.05 -0.01 0.00 0.00 -0.01 9 1 0.05 0.00 0.02 -0.03 -0.01 -0.01 0.02 -0.01 0.01 10 8 -0.01 0.00 0.04 -0.01 0.00 -0.04 0.00 0.01 0.00 11 8 0.04 0.01 0.03 -0.02 -0.02 -0.03 0.00 -0.02 -0.01 12 8 0.03 0.00 -0.02 0.00 -0.01 0.06 0.02 0.01 -0.02 13 1 0.08 0.01 -0.01 -0.05 0.00 0.07 0.02 0.00 -0.02 14 8 -0.04 -0.03 -0.06 0.03 -0.01 0.06 0.00 0.00 -0.01 15 1 -0.13 -0.08 -0.08 -0.03 0.01 0.09 -0.03 -0.01 -0.01 16 6 -0.01 0.02 0.01 -0.01 0.01 -0.03 0.00 0.00 0.00 17 8 0.05 0.03 0.01 -0.02 -0.03 -0.02 0.00 0.00 0.00 18 8 -0.05 0.06 -0.05 -0.01 0.01 -0.02 0.00 0.00 0.00 19 6 0.05 0.07 0.00 -0.01 -0.03 -0.01 0.00 0.00 0.00 20 1 -0.28 -0.11 -0.38 0.05 0.00 0.06 0.01 0.01 0.01 21 1 0.24 -0.24 0.38 -0.04 0.03 -0.08 0.00 0.01 -0.01 22 1 0.19 0.60 -0.01 -0.04 -0.12 -0.01 0.00 -0.01 0.00 23 6 0.01 0.00 0.00 0.07 0.00 0.05 0.00 -0.01 0.01 24 6 0.01 0.01 -0.01 0.07 -0.04 -0.02 0.01 0.00 0.03 25 6 0.00 0.00 0.00 0.02 -0.03 -0.01 0.03 0.00 0.02 26 6 0.01 0.00 0.00 0.02 0.01 0.01 0.04 -0.02 0.02 27 6 0.01 0.00 0.01 0.04 0.02 0.02 0.01 -0.02 0.01 28 1 0.00 0.02 0.01 0.07 0.02 0.06 0.02 -0.03 0.00 29 1 0.00 0.02 0.01 0.00 0.00 0.01 0.04 -0.01 0.02 30 1 0.01 0.00 0.00 0.02 -0.01 0.01 0.04 -0.01 0.02 31 1 0.00 0.00 0.02 0.08 0.05 -0.01 0.02 -0.03 -0.01 32 1 0.01 0.01 -0.01 0.09 -0.07 0.00 0.02 -0.03 0.04 33 8 0.01 0.00 -0.02 0.06 -0.02 0.03 0.01 0.02 0.06 34 8 0.00 0.00 -0.02 0.07 -0.02 -0.08 0.01 0.00 -0.01 35 8 -0.01 -0.02 0.01 -0.05 -0.10 -0.01 0.01 0.01 0.00 36 1 0.00 -0.01 0.02 -0.01 -0.06 -0.02 0.00 -0.03 -0.02 37 8 0.00 0.01 0.00 -0.01 0.03 0.03 0.09 -0.07 0.02 38 1 0.00 0.00 0.01 -0.03 0.02 0.04 0.15 -0.05 0.04 39 6 -0.01 -0.02 0.02 0.08 0.00 0.05 0.00 0.02 -0.02 40 8 -0.02 -0.04 0.03 0.08 -0.03 -0.01 0.03 0.06 -0.04 41 8 -0.01 -0.01 0.02 0.05 0.03 0.06 0.00 0.02 -0.01 42 6 0.00 0.00 0.00 0.02 0.04 -0.06 -0.01 -0.06 -0.09 43 6 -0.01 0.00 0.00 -0.12 0.02 0.03 -0.08 0.05 -0.02 44 6 -0.01 0.00 0.00 -0.09 0.03 0.04 -0.11 0.02 -0.01 45 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.08 -0.03 -0.04 46 6 0.00 0.00 -0.01 0.04 0.02 -0.10 -0.05 -0.03 -0.05 47 1 0.01 0.01 0.00 0.06 0.06 -0.02 0.01 -0.11 -0.04 48 1 -0.01 0.00 0.00 -0.07 0.02 0.03 -0.05 0.03 -0.02 49 1 0.00 -0.01 0.00 0.03 -0.11 0.03 -0.04 -0.02 -0.02 50 1 0.01 0.00 -0.02 0.04 0.01 -0.10 -0.09 -0.03 -0.03 51 1 -0.01 0.00 0.00 -0.14 0.08 0.03 -0.07 0.08 0.01 52 8 -0.02 0.00 0.00 -0.05 0.01 -0.03 -0.07 0.01 -0.07 53 8 -0.01 0.00 0.00 -0.09 -0.06 0.02 -0.05 0.07 -0.05 54 8 -0.01 0.00 0.01 -0.06 0.14 0.13 -0.15 0.07 -0.07 55 1 -0.01 0.00 0.01 -0.14 0.19 0.19 -0.15 0.12 -0.10 56 8 -0.01 0.01 0.00 -0.10 0.09 0.06 -0.08 -0.06 -0.09 57 1 -0.01 0.00 0.01 -0.12 0.06 0.23 -0.07 -0.05 -0.12 58 6 0.00 0.00 0.00 0.03 0.06 -0.05 0.06 -0.04 -0.11 59 8 0.00 0.00 0.00 0.09 0.06 -0.05 0.18 -0.08 -0.05 60 8 -0.01 0.00 0.00 -0.03 0.07 -0.04 -0.01 0.00 -0.08 61 6 0.00 0.00 0.00 -0.06 0.03 0.02 -0.02 -0.09 0.14 62 1 0.00 0.01 0.00 -0.11 0.15 0.03 -0.07 0.15 0.19 63 1 0.00 0.00 0.00 -0.05 -0.08 0.01 0.00 -0.22 0.12 64 1 0.00 0.00 0.00 -0.15 0.00 0.05 -0.15 -0.20 0.25 65 6 0.00 0.00 0.00 0.03 -0.02 0.02 0.05 0.02 -0.03 66 6 0.00 0.00 0.00 0.03 0.02 0.02 0.03 0.02 0.04 67 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.02 0.01 0.03 68 6 0.00 0.00 0.00 0.00 -0.02 -0.08 0.03 0.00 0.08 69 6 0.00 0.00 0.00 0.00 -0.03 0.02 0.02 0.01 -0.02 70 1 0.00 0.00 0.00 -0.01 -0.04 0.02 0.04 0.07 -0.04 71 1 0.01 0.00 0.00 0.06 0.03 0.00 0.00 -0.05 0.03 72 1 0.00 0.00 0.00 -0.08 0.06 -0.12 0.09 -0.07 0.11 73 1 0.00 0.00 0.00 0.02 -0.01 0.08 0.04 -0.01 0.01 74 1 0.00 0.00 0.00 0.02 0.00 -0.02 0.02 0.07 0.07 75 8 0.01 0.00 0.01 0.03 0.01 0.08 0.05 0.03 -0.02 76 8 0.00 0.01 0.00 0.06 0.11 0.00 -0.01 -0.04 0.05 77 1 0.00 0.01 0.00 0.08 0.15 -0.01 -0.01 -0.04 0.06 78 8 0.00 0.00 0.00 -0.04 -0.01 0.06 0.03 0.02 -0.06 79 1 0.00 0.00 0.00 0.02 -0.06 0.06 -0.06 0.09 -0.06 80 8 0.00 0.00 0.00 0.07 -0.10 -0.22 -0.03 0.04 0.19 81 1 0.00 -0.01 0.00 0.09 -0.23 -0.19 -0.04 0.18 0.17 82 6 0.00 0.00 0.00 0.05 -0.03 0.01 0.04 0.02 0.06 83 8 0.00 0.00 0.01 0.04 -0.06 0.01 0.01 -0.02 0.13 84 8 0.00 0.00 0.00 0.04 -0.02 0.00 0.02 0.05 0.06 85 6 0.00 0.00 0.00 -0.03 -0.07 -0.01 -0.03 -0.02 -0.07 86 1 -0.01 0.01 -0.01 -0.05 -0.05 -0.01 -0.09 0.14 -0.11 87 1 0.00 -0.01 -0.01 -0.04 -0.12 -0.01 -0.03 -0.08 -0.15 88 1 0.00 -0.01 -0.01 -0.05 -0.04 -0.01 -0.01 -0.11 -0.11 89 6 0.00 0.01 -0.02 -0.03 -0.04 -0.05 0.01 -0.01 0.04 90 1 0.03 -0.02 -0.04 -0.09 0.02 -0.04 -0.02 0.02 0.07 91 1 0.02 0.03 -0.05 -0.04 -0.12 -0.09 -0.02 -0.02 0.09 92 1 -0.03 0.06 -0.01 -0.03 -0.03 -0.04 0.05 -0.08 0.02 93 19 -0.02 -0.01 0.02 -0.07 -0.03 0.03 0.00 0.00 0.02 43 44 45 A A A Frequencies -- 207.8169 213.8929 217.5462 Red. masses -- 5.8714 4.4349 5.6799 Frc consts -- 0.1494 0.1195 0.1584 IR Inten -- 8.9249 2.6694 14.6015 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.11 0.06 0.00 0.05 -0.02 0.01 2 6 0.04 -0.02 0.00 0.06 -0.03 -0.02 -0.01 -0.02 0.03 3 6 0.03 -0.01 -0.02 0.07 -0.04 -0.03 -0.02 0.02 0.01 4 6 0.01 -0.01 -0.02 0.00 -0.05 -0.03 0.00 0.02 0.00 5 6 0.01 -0.02 -0.01 -0.07 0.02 0.00 0.04 -0.03 0.00 6 1 0.03 0.00 -0.03 -0.01 0.06 -0.05 0.02 -0.03 0.02 7 1 0.00 0.00 -0.03 -0.05 -0.04 -0.10 0.02 0.00 0.05 8 1 0.00 -0.03 -0.01 -0.04 0.00 -0.01 0.02 -0.03 0.00 9 1 0.06 -0.01 0.01 0.16 0.01 0.04 -0.04 -0.03 0.04 10 8 0.00 0.01 0.01 -0.09 0.10 0.01 0.04 -0.03 0.01 11 8 0.00 -0.03 0.00 0.01 -0.08 -0.06 -0.02 -0.04 0.02 12 8 0.08 0.02 -0.06 0.25 0.03 0.05 -0.08 0.01 -0.09 13 1 0.14 0.01 -0.08 0.36 0.12 0.10 -0.11 -0.06 -0.13 14 8 -0.01 -0.01 -0.04 0.07 -0.07 0.10 -0.05 0.04 -0.12 15 1 -0.12 -0.05 -0.05 -0.64 -0.17 0.14 0.39 0.08 -0.16 16 6 0.00 0.01 0.01 -0.07 -0.02 -0.01 0.03 0.01 0.02 17 8 0.02 0.01 0.01 -0.03 -0.02 0.00 0.02 0.02 0.02 18 8 0.00 0.01 0.01 -0.07 -0.12 -0.03 0.03 0.05 0.03 19 6 0.02 0.03 0.02 -0.01 0.00 0.03 0.02 0.02 0.01 20 1 -0.01 0.01 -0.02 0.01 0.01 0.05 -0.01 0.01 -0.02 21 1 0.06 0.00 0.06 0.00 0.01 0.01 0.03 0.00 0.04 22 1 0.04 0.09 0.02 -0.04 -0.01 0.05 0.04 0.07 0.01 23 6 -0.07 -0.03 -0.03 -0.01 0.03 -0.01 -0.06 -0.01 0.03 24 6 -0.09 -0.04 0.09 0.00 0.01 -0.02 0.02 -0.07 -0.01 25 6 -0.05 -0.04 0.00 -0.01 0.00 -0.01 0.01 -0.06 -0.04 26 6 -0.06 -0.03 -0.03 0.00 -0.01 -0.03 0.00 -0.06 0.00 27 6 -0.05 -0.03 -0.03 0.02 0.00 -0.04 -0.02 -0.05 0.03 28 1 0.00 -0.10 -0.07 0.01 0.02 -0.01 -0.03 -0.08 -0.01 29 1 -0.06 -0.10 -0.05 -0.03 0.04 0.01 0.01 -0.05 -0.03 30 1 -0.04 -0.04 -0.02 -0.02 -0.07 -0.05 -0.03 -0.03 0.00 31 1 -0.07 -0.04 -0.01 0.02 0.01 -0.03 -0.02 -0.07 0.02 32 1 -0.11 -0.09 0.08 0.02 -0.01 -0.01 0.08 -0.17 0.03 33 8 -0.08 -0.02 0.11 0.00 0.04 0.02 -0.05 0.02 0.12 34 8 -0.07 -0.01 0.12 0.00 -0.02 -0.04 0.03 -0.07 -0.10 35 8 0.01 0.05 -0.01 0.00 -0.06 0.04 0.00 -0.09 -0.03 36 1 0.00 0.03 -0.01 0.00 -0.02 0.08 0.01 -0.05 -0.02 37 8 -0.09 0.00 -0.04 -0.04 0.03 0.06 0.05 -0.10 0.01 38 1 -0.15 0.00 -0.09 -0.08 -0.02 0.10 0.09 -0.08 0.01 39 6 -0.08 0.02 -0.09 -0.02 0.05 -0.02 -0.07 0.09 -0.05 40 8 -0.05 0.10 -0.05 0.00 0.08 -0.03 -0.02 0.19 -0.07 41 8 -0.06 -0.02 -0.09 -0.03 0.03 0.00 -0.06 0.09 -0.06 42 6 -0.01 -0.02 -0.02 -0.01 0.01 0.01 -0.01 0.03 0.00 43 6 0.01 0.06 0.02 0.01 -0.01 -0.01 0.01 -0.02 -0.02 44 6 0.01 0.06 0.05 0.02 -0.01 -0.01 0.04 -0.01 -0.02 45 6 0.01 0.04 0.06 0.02 -0.01 -0.01 0.05 -0.02 -0.02 46 6 -0.06 0.01 0.11 0.01 -0.01 -0.03 0.04 -0.02 -0.09 47 1 -0.09 -0.13 -0.10 0.02 0.03 0.04 0.05 0.08 0.07 48 1 0.04 0.06 0.04 -0.02 -0.01 0.00 -0.02 0.00 0.01 49 1 0.01 0.15 0.03 0.00 -0.04 -0.01 0.03 -0.13 0.00 50 1 -0.09 -0.02 0.12 0.02 -0.01 -0.04 0.07 -0.03 -0.10 51 1 -0.05 0.15 -0.02 0.03 -0.05 0.00 0.06 -0.09 0.01 52 8 0.17 0.05 -0.08 -0.07 -0.02 0.03 -0.15 -0.02 0.05 53 8 -0.01 0.00 0.06 0.01 0.02 -0.03 0.02 0.05 -0.07 54 8 0.01 0.14 0.06 0.04 -0.06 0.01 0.10 -0.10 0.05 55 1 -0.02 0.17 0.08 0.04 -0.08 0.02 0.07 -0.11 0.09 56 8 0.09 -0.05 -0.02 0.02 0.01 0.04 0.00 0.06 0.11 57 1 0.15 -0.01 -0.11 0.01 0.00 0.05 -0.01 0.04 0.26 58 6 0.07 0.00 -0.03 -0.01 0.02 0.01 -0.01 0.05 0.00 59 8 0.14 0.00 -0.03 0.00 0.03 0.00 0.00 0.06 -0.01 60 8 0.04 0.00 -0.03 0.00 0.02 0.01 0.00 0.05 0.00 61 6 -0.04 -0.04 0.03 -0.02 0.02 -0.01 -0.03 0.05 -0.02 62 1 -0.09 0.09 0.05 -0.02 0.02 -0.01 -0.03 0.06 -0.02 63 1 -0.02 -0.18 0.03 -0.01 0.01 0.00 -0.02 0.02 -0.02 64 1 -0.14 -0.07 0.07 -0.02 0.03 -0.01 -0.04 0.05 -0.02 65 6 0.00 -0.01 0.03 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 66 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 67 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 68 6 -0.02 0.01 -0.03 0.00 -0.01 0.00 0.00 -0.02 -0.02 69 6 -0.01 0.00 0.05 0.00 0.00 -0.02 0.01 -0.01 -0.05 70 1 0.03 -0.04 0.03 -0.02 0.00 -0.01 -0.05 0.00 -0.03 71 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 72 1 -0.08 0.09 -0.07 0.01 -0.03 0.01 0.00 -0.04 -0.01 73 1 -0.01 0.01 0.06 0.00 -0.01 -0.04 0.01 -0.02 -0.08 74 1 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 75 8 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 76 8 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.03 -0.01 77 1 0.01 0.01 -0.02 0.00 0.01 0.00 0.00 0.04 -0.01 78 8 -0.02 -0.01 0.02 -0.02 0.00 0.00 -0.03 -0.01 0.01 79 1 0.03 -0.03 0.01 -0.02 0.00 0.00 -0.01 -0.02 0.01 80 8 0.03 -0.07 -0.16 0.00 0.01 0.02 0.00 -0.01 0.00 81 1 0.08 -0.12 -0.14 0.00 0.02 0.02 -0.01 -0.01 -0.01 82 6 0.01 -0.02 -0.02 -0.01 0.00 0.01 -0.01 -0.02 0.01 83 8 0.01 -0.02 -0.04 -0.01 0.00 0.01 -0.01 -0.01 0.03 84 8 0.01 -0.02 -0.02 -0.01 -0.01 0.01 -0.01 -0.02 0.03 85 6 0.00 -0.02 0.02 0.01 0.00 -0.01 0.02 -0.01 -0.01 86 1 0.01 -0.07 0.04 0.01 0.01 -0.01 0.02 0.02 -0.02 87 1 0.00 -0.02 0.05 0.01 0.01 -0.01 0.02 0.01 -0.03 88 1 -0.01 0.02 0.04 0.01 -0.02 -0.01 0.03 -0.05 -0.02 89 6 0.05 0.02 0.11 -0.01 0.03 0.05 0.00 0.05 0.14 90 1 0.08 -0.01 0.15 -0.02 0.04 0.09 -0.03 0.07 0.22 91 1 0.03 0.10 0.24 -0.02 0.04 0.09 -0.04 0.07 0.27 92 1 0.12 -0.11 0.08 0.01 -0.04 0.03 0.09 -0.14 0.09 93 19 0.01 -0.01 0.04 0.05 0.02 -0.02 0.03 -0.01 0.03 46 47 48 A A A Frequencies -- 231.5536 242.5824 248.2909 Red. masses -- 7.5482 1.3418 5.3220 Frc consts -- 0.2385 0.0465 0.1933 IR Inten -- 6.2537 124.2836 3.3728 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 2 6 0.02 -0.03 0.01 0.01 -0.03 0.00 0.00 0.01 -0.01 3 6 0.01 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 5 6 0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 6 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 7 1 0.00 -0.02 0.00 0.00 0.02 0.03 0.00 0.01 0.00 8 1 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 0.04 -0.02 0.04 0.04 -0.02 0.03 -0.01 0.01 -0.01 10 8 -0.01 0.02 0.00 -0.03 0.02 0.00 0.01 -0.01 0.00 11 8 -0.03 -0.07 0.00 0.00 -0.05 -0.02 0.01 0.02 -0.01 12 8 0.05 0.03 -0.06 0.07 0.01 -0.01 -0.01 -0.01 0.03 13 1 0.11 0.00 -0.08 0.06 -0.01 -0.02 -0.05 0.00 0.04 14 8 0.00 0.01 -0.05 -0.06 -0.02 0.01 -0.01 -0.01 0.01 15 1 -0.06 -0.03 -0.06 0.95 0.23 0.03 0.08 0.03 0.02 16 6 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 0.01 -0.02 -0.03 -0.01 0.00 0.00 0.00 19 6 0.00 0.01 0.01 0.01 0.01 0.02 0.00 0.00 0.01 20 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 21 1 0.01 0.01 0.01 0.03 0.00 0.04 0.01 0.00 0.01 22 1 0.00 0.02 0.01 0.00 0.04 0.04 0.00 0.02 0.01 23 6 -0.02 -0.01 0.05 0.00 0.01 0.00 0.01 0.00 -0.02 24 6 0.05 -0.07 -0.04 -0.01 0.01 -0.01 0.00 0.01 0.01 25 6 0.01 -0.08 -0.03 0.00 0.01 0.00 0.00 0.02 0.01 26 6 0.00 -0.03 0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 27 6 0.00 -0.03 0.03 0.01 0.00 -0.01 0.01 0.01 -0.02 28 1 -0.02 -0.03 0.04 -0.01 0.02 0.01 0.02 -0.01 -0.02 29 1 0.01 -0.02 0.01 -0.01 0.02 0.00 -0.01 0.01 0.00 30 1 -0.01 -0.01 0.01 0.00 -0.02 -0.02 0.00 -0.01 -0.01 31 1 0.01 -0.03 0.02 0.01 0.01 0.00 0.00 0.01 -0.01 32 1 0.05 -0.15 -0.02 -0.02 0.03 -0.02 0.01 0.01 0.02 33 8 -0.02 -0.01 0.05 0.01 0.01 -0.02 0.01 0.01 0.02 34 8 0.06 0.06 -0.05 -0.01 0.01 0.01 0.00 -0.03 -0.01 35 8 -0.16 -0.22 -0.06 0.01 -0.01 0.02 0.04 0.05 0.02 36 1 -0.07 -0.14 -0.12 0.01 0.00 0.03 0.02 0.03 0.05 37 8 0.03 -0.05 0.01 -0.02 0.03 0.02 -0.01 0.02 0.00 38 1 0.08 -0.05 0.04 -0.06 0.01 0.01 -0.03 0.01 0.00 39 6 0.00 0.07 0.01 0.02 0.01 0.01 -0.02 -0.01 -0.02 40 8 0.03 0.12 -0.04 0.02 0.01 0.00 -0.02 -0.02 0.00 41 8 -0.01 0.09 0.01 0.01 0.01 0.01 -0.02 -0.02 -0.02 42 6 0.10 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 43 6 -0.01 -0.05 0.04 0.00 0.00 0.00 -0.01 -0.02 -0.01 44 6 -0.03 -0.04 -0.01 0.00 0.00 0.00 0.02 -0.02 -0.02 45 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 0.01 -0.01 -0.01 46 6 0.07 0.04 -0.03 -0.01 0.00 0.01 -0.01 -0.01 -0.02 47 1 0.04 0.06 -0.09 -0.01 -0.01 0.00 -0.01 0.01 -0.01 48 1 0.04 -0.07 -0.06 0.00 0.00 0.00 0.00 -0.02 -0.02 49 1 0.01 -0.03 -0.01 0.00 0.01 0.00 -0.01 -0.03 -0.01 50 1 0.08 0.09 -0.04 -0.01 0.00 0.01 -0.01 -0.02 -0.01 51 1 -0.11 0.03 -0.05 0.00 0.01 0.00 -0.01 -0.05 -0.03 52 8 0.24 0.00 -0.04 0.00 0.00 0.00 -0.04 -0.02 0.00 53 8 -0.05 -0.17 0.15 0.00 0.00 0.00 -0.03 0.00 0.01 54 8 -0.08 0.08 -0.06 -0.01 0.00 0.00 0.03 -0.04 -0.01 55 1 -0.06 0.08 -0.09 0.00 0.00 -0.01 0.03 -0.06 -0.01 56 8 -0.13 0.06 -0.09 0.01 -0.01 -0.01 0.02 0.00 0.03 57 1 -0.16 0.03 0.04 0.01 -0.01 -0.05 0.01 -0.01 0.01 58 6 -0.02 -0.02 0.06 0.00 0.00 0.00 0.00 0.03 -0.01 59 8 -0.15 -0.03 0.05 0.00 0.00 0.00 0.02 0.03 -0.01 60 8 -0.01 -0.05 0.06 0.00 0.00 0.00 0.00 0.04 -0.01 61 6 0.06 0.00 -0.08 0.00 0.00 0.00 -0.02 0.02 -0.01 62 1 0.14 -0.19 -0.09 0.00 0.00 0.00 -0.04 0.04 -0.02 63 1 0.05 0.14 -0.10 0.00 -0.01 0.00 -0.02 -0.01 -0.01 64 1 0.16 0.07 -0.14 0.00 0.00 0.00 -0.04 0.02 -0.01 65 6 0.02 0.04 0.05 0.00 0.00 0.00 0.01 0.04 0.00 66 6 0.01 0.01 0.03 0.00 0.00 0.00 0.04 0.01 0.13 67 6 0.01 0.01 0.03 0.00 0.00 0.00 -0.01 -0.07 0.11 68 6 0.01 0.02 0.04 0.00 0.00 0.00 -0.04 -0.04 0.03 69 6 -0.04 0.00 0.10 0.00 0.00 0.00 -0.03 -0.02 0.02 70 1 0.11 0.03 0.06 0.00 0.00 0.00 0.03 0.06 0.00 71 1 0.01 -0.03 0.03 0.00 0.00 0.00 0.05 -0.25 0.15 72 1 0.02 0.04 0.05 0.00 0.00 0.00 -0.14 -0.04 0.01 73 1 -0.03 0.04 0.17 0.00 0.00 0.00 0.00 -0.07 0.02 74 1 0.01 0.04 0.04 0.00 0.00 0.00 0.00 0.04 0.05 75 8 -0.01 0.03 -0.06 0.00 0.00 0.00 0.00 0.02 -0.03 76 8 0.02 -0.08 0.05 0.00 0.00 0.00 0.23 -0.17 0.19 77 1 0.03 -0.10 0.02 0.00 0.00 0.00 0.29 -0.28 0.02 78 8 0.04 0.02 -0.04 0.00 0.00 0.00 -0.16 -0.02 -0.21 79 1 -0.03 0.08 -0.04 0.01 0.00 0.00 -0.41 0.28 -0.23 80 8 0.01 0.04 0.06 0.00 0.00 0.00 0.06 -0.04 -0.09 81 1 0.00 0.03 0.06 0.00 0.00 0.00 0.11 -0.11 -0.06 82 6 0.02 0.06 -0.03 0.00 0.00 0.00 0.00 0.07 -0.01 83 8 0.02 0.05 -0.06 0.00 0.00 0.00 0.00 0.08 -0.03 84 8 0.02 0.08 -0.06 0.00 0.00 0.00 -0.01 0.09 -0.02 85 6 -0.06 0.05 0.03 0.00 0.00 0.00 -0.04 0.08 0.01 86 1 -0.07 0.00 0.05 0.00 0.00 0.00 -0.05 0.06 0.01 87 1 -0.07 0.00 0.05 0.00 0.00 0.00 -0.05 0.05 0.02 88 1 -0.09 0.13 0.05 0.00 0.00 0.00 -0.06 0.11 0.01 89 6 -0.04 0.02 0.06 -0.02 0.00 -0.01 0.03 -0.01 0.00 90 1 -0.10 0.08 0.12 -0.03 0.02 0.00 0.06 -0.04 -0.01 91 1 -0.07 -0.01 0.09 -0.02 -0.02 -0.02 0.04 0.03 0.02 92 1 -0.01 -0.07 0.02 -0.02 0.00 -0.01 0.03 0.00 0.01 93 19 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 49 50 51 A A A Frequencies -- 257.9622 260.1014 270.2012 Red. masses -- 4.7891 4.5876 6.5386 Frc consts -- 0.1878 0.1829 0.2813 IR Inten -- 15.7699 8.5287 4.9983 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.01 0.05 -0.08 0.01 0.00 0.00 2 6 -0.02 -0.07 0.01 -0.04 -0.01 -0.10 -0.02 -0.07 0.02 3 6 -0.02 -0.01 0.02 -0.02 -0.02 -0.03 -0.01 -0.02 0.02 4 6 0.01 0.00 0.01 0.02 -0.04 -0.05 0.01 0.00 0.02 5 6 0.04 -0.01 0.00 0.02 0.03 -0.08 0.04 -0.02 0.01 6 1 -0.02 -0.04 0.05 -0.05 0.02 -0.03 -0.02 -0.05 0.06 7 1 0.03 -0.04 0.04 0.04 0.03 -0.02 0.03 -0.04 0.06 8 1 0.06 -0.02 -0.01 -0.03 0.15 -0.05 0.08 -0.04 0.00 9 1 0.00 -0.07 0.04 -0.10 -0.04 -0.12 0.01 -0.06 0.05 10 8 -0.01 -0.01 -0.02 0.09 -0.07 -0.13 -0.03 0.00 -0.01 11 8 -0.10 -0.13 -0.02 -0.06 -0.03 -0.12 -0.11 -0.13 0.00 12 8 0.02 0.04 -0.09 -0.06 -0.08 0.14 0.06 0.05 -0.12 13 1 0.09 -0.03 -0.14 -0.31 -0.06 0.18 0.20 -0.01 -0.17 14 8 0.01 0.03 -0.09 -0.10 -0.07 -0.02 0.01 0.02 -0.07 15 1 -0.42 -0.15 -0.15 -0.19 -0.08 -0.01 -0.15 -0.08 -0.12 16 6 0.02 0.01 0.02 -0.02 0.04 0.04 0.01 0.01 0.01 17 8 0.00 0.02 0.02 -0.03 0.05 0.05 0.00 0.01 0.01 18 8 0.04 0.01 0.06 0.06 -0.05 0.17 0.03 0.00 0.04 19 6 0.02 0.03 0.05 0.08 0.12 0.22 0.01 0.02 0.03 20 1 0.01 0.02 0.03 0.03 0.07 0.13 0.00 0.01 0.02 21 1 0.05 0.01 0.07 0.28 0.01 0.33 0.03 0.00 0.04 22 1 0.01 0.07 0.07 0.03 0.34 0.33 0.01 0.04 0.04 23 6 -0.03 0.02 0.08 0.02 0.02 -0.02 -0.03 -0.06 0.04 24 6 -0.04 0.02 -0.04 0.00 0.00 0.00 0.01 0.02 0.10 25 6 0.00 -0.01 -0.01 0.01 0.01 -0.02 -0.07 0.06 0.13 26 6 -0.01 -0.01 0.01 0.01 -0.01 -0.04 -0.06 0.02 0.04 27 6 -0.04 -0.02 0.04 0.02 0.01 -0.08 -0.07 -0.02 0.04 28 1 -0.13 0.08 0.11 0.05 0.03 -0.01 -0.03 -0.10 0.02 29 1 0.02 -0.01 -0.01 -0.02 0.02 -0.01 -0.05 -0.02 0.07 30 1 -0.03 0.01 0.01 0.00 -0.08 -0.06 0.02 0.03 0.08 31 1 -0.02 0.00 0.03 0.05 0.02 -0.11 -0.06 0.02 0.03 32 1 -0.10 0.07 -0.08 0.00 -0.01 -0.01 0.16 0.07 0.17 33 8 -0.04 -0.05 -0.14 0.02 0.02 0.02 -0.04 -0.05 0.06 34 8 -0.06 0.05 0.04 0.00 -0.01 0.00 0.05 -0.02 -0.09 35 8 0.00 0.00 -0.02 0.04 -0.02 0.02 0.07 0.25 0.11 36 1 -0.01 -0.01 -0.03 0.02 -0.01 0.06 0.05 0.22 0.12 37 8 0.02 -0.05 0.01 -0.03 0.03 0.04 -0.12 0.08 -0.06 38 1 0.04 -0.02 -0.02 -0.07 -0.02 0.08 -0.20 0.10 -0.18 39 6 0.11 0.05 0.11 -0.01 0.00 -0.01 0.04 -0.05 -0.02 40 8 0.15 0.08 0.01 -0.01 0.00 0.00 0.06 -0.03 -0.05 41 8 0.13 0.07 0.09 -0.01 0.01 -0.01 0.06 -0.06 -0.04 42 6 -0.03 -0.01 0.03 0.00 0.00 -0.01 0.04 0.01 -0.04 43 6 0.03 0.04 0.00 -0.01 -0.01 0.00 -0.05 -0.07 -0.03 44 6 0.01 0.03 0.02 -0.01 -0.01 0.00 0.02 -0.03 -0.06 45 6 -0.01 0.03 0.04 -0.01 -0.01 0.00 0.03 0.00 -0.08 46 6 -0.04 0.01 0.06 0.00 -0.01 0.00 0.05 0.02 -0.11 47 1 -0.03 -0.04 0.03 -0.01 0.00 -0.02 0.07 0.05 -0.02 48 1 0.01 0.03 0.03 0.00 -0.01 0.00 -0.02 -0.06 -0.09 49 1 -0.01 0.09 0.02 0.00 -0.01 0.00 0.00 -0.10 -0.07 50 1 -0.04 -0.01 0.06 0.00 -0.01 0.00 0.06 0.05 -0.12 51 1 0.06 0.02 0.03 -0.03 0.00 -0.01 -0.09 -0.09 -0.08 52 8 -0.03 0.02 0.02 0.02 0.00 -0.01 0.00 -0.03 -0.01 53 8 0.05 0.07 -0.03 -0.02 -0.03 0.02 -0.08 -0.12 0.04 54 8 0.01 -0.01 0.00 -0.02 -0.01 -0.01 0.08 -0.01 0.04 55 1 0.03 -0.02 -0.02 -0.01 -0.01 -0.02 0.01 -0.01 0.11 56 8 0.05 -0.03 -0.02 0.00 -0.02 0.00 -0.04 0.10 0.04 57 1 0.08 -0.01 -0.07 0.00 -0.02 -0.04 -0.11 0.05 0.10 58 6 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.03 59 8 0.03 -0.01 0.00 0.00 0.02 0.00 -0.04 -0.03 -0.01 60 8 0.01 -0.03 0.00 0.00 0.02 0.00 -0.03 -0.01 -0.02 61 6 0.00 -0.01 0.02 -0.01 0.01 -0.01 0.02 0.00 0.01 62 1 -0.02 0.02 0.02 -0.01 0.00 -0.02 0.04 -0.01 0.02 63 1 -0.01 -0.03 0.04 -0.01 0.00 -0.01 0.02 0.06 0.00 64 1 -0.01 -0.03 0.04 -0.01 0.02 -0.02 0.05 -0.02 0.03 65 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 66 6 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.02 0.01 67 6 -0.01 -0.02 0.01 0.00 0.01 0.00 0.02 0.02 0.00 68 6 -0.02 -0.01 -0.01 0.00 0.01 0.01 0.02 0.01 0.01 69 6 0.02 0.00 -0.02 -0.01 0.00 0.01 -0.04 -0.01 0.01 70 1 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.01 0.00 71 1 0.00 -0.04 0.02 0.00 0.02 -0.01 0.02 0.02 0.00 72 1 -0.05 0.00 -0.02 0.02 0.00 0.01 0.06 -0.02 0.02 73 1 0.02 -0.03 -0.05 -0.01 0.01 0.03 -0.04 0.03 0.06 74 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 75 8 0.00 -0.01 0.01 0.00 0.01 0.00 -0.02 0.02 -0.02 76 8 0.04 -0.03 0.02 -0.02 0.01 -0.01 -0.01 0.02 0.01 77 1 0.04 -0.06 -0.01 -0.02 0.02 0.00 -0.01 0.04 0.01 78 8 -0.04 -0.01 -0.03 0.02 0.01 0.01 0.02 0.02 0.01 79 1 -0.08 0.03 -0.03 0.03 -0.01 0.01 0.01 0.01 0.01 80 8 0.00 -0.05 -0.06 0.00 0.02 0.02 0.02 0.11 0.07 81 1 0.02 -0.07 -0.05 0.00 0.03 0.02 -0.02 0.11 0.06 82 6 -0.02 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.01 83 8 -0.02 0.00 0.00 0.01 0.00 0.00 0.04 -0.01 0.01 84 8 -0.03 0.00 0.00 0.02 0.00 0.00 0.06 -0.02 0.00 85 6 0.02 0.01 0.00 -0.01 -0.01 0.00 -0.06 -0.02 -0.01 86 1 0.04 0.00 0.00 -0.02 0.00 0.00 -0.09 0.01 -0.02 87 1 0.03 0.04 0.01 -0.02 -0.03 0.00 -0.07 -0.10 -0.02 88 1 0.04 -0.01 0.01 -0.02 0.00 0.00 -0.09 0.02 -0.02 89 6 -0.16 0.02 -0.06 0.01 0.00 0.01 0.02 -0.07 -0.04 90 1 -0.33 0.19 0.00 0.02 -0.01 0.01 0.00 -0.04 -0.01 91 1 -0.19 -0.19 -0.17 0.01 0.02 0.02 0.01 -0.09 -0.03 92 1 -0.20 0.01 -0.07 0.02 0.00 0.01 0.03 -0.10 -0.05 93 19 -0.02 0.01 -0.02 0.02 0.01 -0.01 -0.01 0.00 0.00 52 53 54 A A A Frequencies -- 272.9638 274.9005 286.3334 Red. masses -- 6.4373 7.2962 5.6387 Frc consts -- 0.2826 0.3249 0.2724 IR Inten -- 16.7278 4.5992 6.4557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.03 0.00 -0.01 0.01 0.02 -0.03 0.04 2 6 0.00 0.01 -0.04 0.00 0.01 0.01 -0.02 -0.06 0.05 3 6 0.02 -0.02 -0.03 -0.01 0.01 0.01 -0.06 0.02 0.05 4 6 0.01 -0.02 -0.03 -0.01 0.01 0.01 -0.01 0.03 0.05 5 6 0.00 0.01 -0.04 -0.01 0.00 0.01 0.01 -0.01 0.05 6 1 0.01 0.01 -0.04 0.00 0.01 0.00 -0.05 -0.01 0.08 7 1 0.01 0.02 -0.03 -0.01 0.00 0.00 0.00 -0.03 0.07 8 1 -0.01 0.04 -0.03 -0.01 -0.01 0.01 0.03 -0.05 0.04 9 1 0.01 0.03 -0.08 0.00 0.00 0.02 -0.04 -0.10 0.17 10 8 0.02 0.00 -0.04 0.00 0.00 0.01 -0.03 -0.01 0.04 11 8 -0.03 0.04 -0.01 0.03 0.00 0.00 0.05 -0.16 -0.04 12 8 0.05 -0.01 0.01 -0.03 0.00 0.02 -0.10 0.01 0.01 13 1 0.05 0.01 0.03 -0.06 0.00 0.02 -0.17 -0.04 -0.01 14 8 -0.03 -0.04 0.01 0.01 0.01 0.01 0.03 0.07 -0.04 15 1 0.11 0.02 0.04 0.00 0.01 0.01 -0.19 -0.05 -0.09 16 6 -0.02 0.01 0.00 0.00 -0.01 0.00 0.03 -0.01 0.01 17 8 -0.02 0.00 0.01 0.01 0.00 -0.01 0.02 0.00 0.00 18 8 0.00 -0.02 0.03 0.00 0.01 -0.02 0.02 0.03 0.00 19 6 0.02 0.03 0.06 -0.01 -0.01 -0.02 -0.01 -0.02 -0.04 20 1 0.01 0.02 0.04 0.00 -0.01 -0.02 -0.01 -0.02 -0.04 21 1 0.08 0.00 0.08 -0.03 0.00 -0.03 -0.07 0.00 -0.06 22 1 0.00 0.08 0.09 0.00 -0.03 -0.04 0.01 -0.07 -0.08 23 6 0.01 -0.03 0.00 0.00 0.02 -0.01 0.02 0.01 -0.01 24 6 0.03 -0.02 0.07 -0.01 -0.01 -0.04 0.01 0.01 -0.04 25 6 -0.02 -0.01 0.05 0.03 -0.03 -0.04 0.06 -0.04 -0.05 26 6 -0.02 0.02 0.05 0.02 -0.01 -0.02 0.06 -0.03 -0.08 27 6 -0.03 0.01 0.00 0.03 0.00 -0.01 0.09 -0.03 -0.02 28 1 0.06 -0.06 -0.01 -0.01 0.03 0.00 0.00 0.01 -0.02 29 1 -0.01 -0.02 0.04 0.02 -0.01 -0.03 0.02 0.01 -0.02 30 1 0.03 0.04 0.07 -0.01 -0.02 -0.03 0.03 -0.10 -0.10 31 1 0.00 0.01 -0.02 0.02 -0.02 0.00 0.07 -0.04 0.00 32 1 0.05 -0.06 0.09 -0.06 -0.01 -0.06 -0.03 0.00 -0.06 33 8 -0.01 -0.02 0.09 0.00 0.00 -0.04 0.03 0.03 -0.02 34 8 0.05 0.09 0.03 -0.02 0.02 0.04 0.00 0.05 0.00 35 8 -0.14 -0.01 -0.04 0.02 -0.07 -0.02 0.16 -0.08 0.07 36 1 -0.05 0.03 -0.13 0.01 -0.06 0.00 0.13 -0.03 0.16 37 8 0.01 0.00 -0.03 0.00 0.01 0.01 -0.14 0.17 0.02 38 1 0.06 0.02 -0.01 -0.04 -0.01 0.01 -0.39 0.07 -0.02 39 6 -0.01 -0.04 -0.03 -0.01 0.02 0.01 -0.02 0.01 -0.02 40 8 -0.01 -0.05 -0.03 -0.01 0.02 0.01 -0.03 0.01 -0.02 41 8 -0.01 -0.04 -0.03 -0.01 0.02 0.02 -0.05 0.03 -0.01 42 6 0.07 0.03 0.06 0.00 0.00 0.03 0.02 0.01 0.00 43 6 0.04 0.07 0.01 -0.01 0.01 -0.02 -0.03 0.01 0.00 44 6 -0.01 0.07 0.00 0.00 0.01 -0.01 -0.07 0.01 0.02 45 6 -0.01 0.10 -0.03 0.00 0.00 0.01 -0.03 0.01 -0.01 46 6 0.03 0.09 0.01 -0.01 0.00 0.05 0.00 0.02 0.00 47 1 0.12 0.01 0.13 -0.02 -0.02 0.00 0.02 0.00 0.00 48 1 -0.05 0.06 0.00 0.00 0.02 0.01 -0.08 0.01 0.02 49 1 0.01 0.10 -0.02 -0.02 0.03 0.00 -0.01 0.02 0.00 50 1 0.02 0.15 0.01 -0.01 0.01 0.05 0.00 0.05 0.00 51 1 0.11 0.05 0.08 -0.04 0.01 -0.05 -0.02 0.07 0.04 52 8 -0.06 0.05 0.08 0.05 0.03 0.00 0.03 0.02 0.00 53 8 0.10 0.08 -0.09 -0.04 -0.03 0.01 0.03 -0.08 -0.05 54 8 0.04 0.05 0.06 0.00 -0.01 -0.01 -0.06 0.05 0.06 55 1 0.00 0.04 0.12 0.01 -0.01 -0.01 -0.11 0.09 0.08 56 8 -0.11 0.19 -0.08 0.04 -0.03 0.01 0.01 -0.03 -0.01 57 1 -0.15 0.15 0.14 0.08 -0.01 0.00 0.01 -0.02 -0.11 58 6 0.03 -0.09 0.00 0.01 -0.01 0.03 0.00 -0.01 0.01 59 8 -0.05 -0.13 0.01 0.01 -0.01 0.02 -0.01 -0.02 0.01 60 8 0.01 -0.21 0.00 0.01 -0.02 0.03 0.00 -0.02 0.01 61 6 0.07 -0.07 0.10 0.00 -0.02 -0.01 0.01 -0.01 0.00 62 1 0.13 -0.05 0.14 0.00 -0.04 -0.02 0.02 -0.03 0.01 63 1 0.07 0.06 0.06 0.01 -0.03 -0.01 0.01 0.01 0.00 64 1 0.11 -0.13 0.15 0.00 0.00 -0.03 0.02 -0.01 0.00 65 6 0.00 -0.02 -0.04 -0.05 -0.06 -0.03 0.03 0.01 -0.04 66 6 0.01 -0.01 0.01 -0.01 0.06 0.02 0.05 -0.01 0.00 67 6 0.00 -0.02 -0.01 0.00 0.06 0.02 0.05 -0.04 -0.04 68 6 0.02 -0.03 -0.03 0.03 0.07 -0.02 0.07 -0.07 -0.04 69 6 0.06 0.00 -0.08 -0.06 0.01 -0.03 0.05 -0.03 -0.07 70 1 -0.04 -0.02 -0.05 -0.04 -0.08 -0.02 -0.02 0.03 -0.05 71 1 0.03 -0.01 0.00 0.04 0.05 0.02 0.08 0.00 -0.04 72 1 0.01 -0.06 -0.03 0.02 0.03 -0.01 0.14 -0.13 -0.01 73 1 0.05 -0.04 -0.14 -0.10 0.07 -0.04 0.07 -0.03 -0.05 74 1 0.01 -0.02 0.00 0.01 -0.02 0.00 0.06 -0.01 0.04 75 8 0.02 -0.02 0.01 -0.09 0.03 -0.06 0.07 -0.02 0.02 76 8 0.02 -0.01 0.00 0.05 0.04 0.01 -0.03 0.01 -0.02 77 1 0.01 -0.04 0.00 0.04 -0.04 -0.01 -0.05 0.05 0.04 78 8 -0.14 -0.01 -0.03 -0.22 0.09 -0.07 -0.10 -0.05 0.03 79 1 -0.23 0.03 -0.02 -0.38 0.20 -0.06 -0.18 -0.09 0.04 80 8 0.04 0.00 -0.03 0.18 0.37 -0.01 0.04 0.00 0.08 81 1 0.05 0.02 -0.03 0.18 0.40 -0.01 0.00 0.11 0.05 82 6 -0.07 -0.03 -0.01 0.04 -0.13 0.01 -0.07 0.02 -0.02 83 8 -0.07 -0.02 0.01 0.04 -0.15 0.05 -0.08 0.04 -0.01 84 8 -0.10 -0.01 0.01 0.08 -0.21 0.05 -0.11 0.08 -0.02 85 6 0.10 0.01 0.01 0.02 -0.17 -0.03 0.07 0.06 0.02 86 1 0.15 -0.03 0.01 0.00 -0.10 -0.05 0.11 0.02 0.02 87 1 0.12 0.14 0.01 0.02 -0.19 -0.05 0.09 0.18 0.02 88 1 0.16 -0.08 0.02 0.01 -0.20 -0.05 0.13 0.00 0.03 89 6 0.06 -0.05 -0.01 -0.02 0.02 0.01 0.03 0.00 0.03 90 1 0.09 -0.08 -0.01 -0.02 0.03 0.01 0.06 -0.02 0.03 91 1 0.06 0.00 0.03 -0.02 0.02 0.00 0.03 0.05 0.07 92 1 0.07 -0.05 -0.01 -0.02 0.03 0.01 0.05 -0.02 0.02 93 19 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 289.1444 296.9624 311.0666 Red. masses -- 5.1170 5.3594 4.6746 Frc consts -- 0.2521 0.2785 0.2665 IR Inten -- 0.3807 17.2888 3.9598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 0.00 -0.01 0.00 2 6 0.01 0.03 -0.02 -0.02 -0.06 0.02 -0.01 -0.03 0.01 3 6 0.03 -0.01 -0.02 -0.03 -0.01 0.03 -0.02 0.00 0.02 4 6 0.01 -0.01 -0.02 0.00 0.01 0.04 0.00 0.00 0.02 5 6 0.00 0.00 -0.02 0.03 -0.02 0.02 0.02 -0.01 0.02 6 1 0.02 0.00 -0.03 -0.04 -0.03 0.07 -0.03 -0.02 0.04 7 1 0.00 0.01 -0.03 0.02 -0.03 0.06 0.01 -0.02 0.04 8 1 -0.01 0.02 -0.02 0.06 -0.04 0.02 0.03 -0.02 0.01 9 1 0.02 0.05 -0.08 -0.02 -0.07 0.08 -0.01 -0.04 0.04 10 8 0.01 0.01 -0.02 -0.04 -0.01 0.01 -0.03 0.00 0.00 11 8 -0.04 0.08 0.02 -0.03 -0.11 -0.02 -0.02 -0.06 -0.01 12 8 0.06 0.00 -0.02 -0.01 0.02 -0.04 0.00 0.01 -0.02 13 1 0.12 0.02 -0.01 0.05 -0.01 -0.07 0.02 -0.01 -0.04 14 8 -0.01 -0.03 0.02 0.02 0.03 -0.04 0.01 0.01 -0.01 15 1 0.08 0.02 0.04 -0.09 -0.05 -0.07 -0.02 -0.02 -0.03 16 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 8 -0.01 -0.02 0.00 0.02 0.01 0.02 0.01 0.00 0.01 19 6 0.01 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 20 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.03 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.01 22 1 0.00 0.04 0.04 0.00 0.00 0.01 0.00 0.01 0.01 23 6 -0.02 -0.01 0.01 0.02 -0.01 0.00 0.02 0.01 -0.01 24 6 -0.01 0.00 0.02 0.05 0.04 0.00 0.01 0.03 -0.01 25 6 -0.05 0.05 0.03 -0.01 0.06 0.02 -0.01 0.04 -0.02 26 6 -0.05 0.02 0.04 0.00 0.04 -0.01 0.00 0.03 -0.01 27 6 -0.07 0.02 0.02 0.01 0.00 0.01 0.01 0.01 0.00 28 1 -0.02 0.00 0.01 0.01 -0.05 -0.02 0.01 -0.01 -0.02 29 1 -0.02 0.01 0.02 -0.02 0.09 0.03 -0.02 0.07 0.00 30 1 -0.03 0.06 0.05 0.01 0.02 -0.01 -0.01 0.02 -0.02 31 1 -0.05 0.03 0.01 0.01 0.04 0.02 0.01 0.04 0.01 32 1 0.04 0.03 0.03 0.10 0.04 0.02 -0.01 0.02 -0.02 33 8 -0.01 -0.01 -0.01 0.05 0.06 0.03 0.04 0.05 0.01 34 8 0.00 -0.09 -0.03 0.05 -0.02 -0.06 0.00 0.01 0.03 35 8 -0.06 0.09 -0.01 -0.04 0.03 0.03 -0.07 -0.02 -0.02 36 1 -0.08 0.02 -0.04 -0.03 0.04 0.02 -0.07 -0.03 -0.05 37 8 0.08 -0.10 -0.01 -0.02 0.07 0.02 0.03 0.02 0.03 38 1 0.22 -0.04 0.01 -0.04 0.04 0.05 0.06 0.00 0.09 39 6 0.01 0.00 0.01 -0.01 -0.02 -0.05 0.00 -0.01 -0.02 40 8 0.02 0.00 0.01 -0.02 -0.04 -0.04 -0.01 -0.03 -0.02 41 8 0.03 -0.02 0.00 -0.03 -0.02 -0.03 -0.02 -0.01 -0.01 42 6 -0.01 -0.03 -0.03 0.04 -0.01 -0.01 0.00 -0.02 0.01 43 6 -0.02 -0.02 -0.01 0.03 0.05 0.03 0.01 0.05 -0.03 44 6 -0.02 -0.03 0.04 -0.02 -0.01 0.06 -0.02 0.03 0.02 45 6 0.02 -0.09 0.03 0.00 -0.05 0.03 -0.01 0.00 0.02 46 6 0.01 -0.07 -0.02 0.06 -0.03 -0.05 -0.01 -0.01 0.02 47 1 -0.05 -0.01 -0.10 0.05 0.04 -0.02 0.00 -0.02 0.00 48 1 0.03 -0.03 0.04 0.04 0.01 0.08 -0.02 0.05 0.05 49 1 0.04 -0.11 0.04 0.07 -0.08 0.08 0.00 0.01 0.02 50 1 0.03 -0.10 -0.03 0.08 -0.03 -0.06 -0.02 -0.01 0.03 51 1 -0.02 0.07 0.02 0.06 0.07 0.08 0.05 0.07 0.03 52 8 0.09 -0.03 -0.07 0.01 -0.01 -0.01 -0.01 0.02 -0.01 53 8 0.03 -0.06 -0.06 0.03 0.18 -0.01 0.05 0.08 -0.10 54 8 -0.02 0.11 0.10 -0.11 0.00 -0.07 0.00 0.05 0.06 55 1 -0.12 0.26 0.14 -0.04 0.04 -0.18 -0.04 0.08 0.08 56 8 0.00 -0.08 0.04 -0.06 -0.05 -0.06 -0.01 -0.01 -0.01 57 1 0.01 -0.08 0.06 -0.13 -0.08 -0.19 0.00 0.00 0.03 58 6 0.00 0.03 0.07 0.02 0.01 0.10 0.02 -0.02 0.07 59 8 0.02 0.05 0.06 -0.01 0.01 0.10 0.01 -0.03 0.08 60 8 0.00 0.14 0.07 0.00 0.08 0.11 0.01 0.04 0.08 61 6 -0.02 -0.03 -0.13 0.00 -0.06 -0.12 0.02 -0.09 -0.07 62 1 -0.05 -0.15 -0.18 0.01 -0.23 -0.17 0.02 -0.21 -0.11 63 1 -0.02 -0.12 -0.10 0.01 -0.12 -0.12 0.02 -0.14 -0.07 64 1 -0.04 0.10 -0.24 0.00 0.08 -0.24 0.01 0.02 -0.17 65 6 0.02 0.00 -0.05 0.00 -0.03 -0.01 -0.05 0.02 0.00 66 6 0.05 0.00 0.00 -0.03 0.04 0.02 -0.02 -0.07 -0.02 67 6 0.05 -0.02 -0.03 -0.04 0.08 0.04 -0.03 -0.11 -0.02 68 6 0.08 -0.05 -0.03 -0.04 0.07 0.03 -0.05 -0.04 -0.03 69 6 0.05 -0.02 -0.08 0.02 0.05 0.03 -0.02 -0.02 -0.09 70 1 -0.02 0.01 -0.06 0.02 -0.07 0.00 -0.13 0.06 -0.02 71 1 0.08 0.02 -0.03 -0.06 0.03 0.05 -0.04 -0.10 -0.02 72 1 0.15 -0.12 0.00 -0.13 0.12 0.00 -0.05 -0.07 -0.03 73 1 0.06 -0.02 -0.06 0.00 0.04 -0.02 -0.01 -0.09 -0.15 74 1 0.07 0.00 0.04 -0.05 0.03 -0.02 -0.03 -0.06 -0.05 75 8 0.06 -0.01 0.01 -0.03 0.02 -0.02 -0.01 -0.06 0.06 76 8 -0.02 0.02 -0.01 0.04 0.00 0.03 -0.01 -0.03 -0.03 77 1 -0.04 0.04 0.04 0.05 -0.08 -0.02 0.01 0.00 -0.04 78 8 -0.12 -0.02 0.02 0.06 0.10 -0.05 -0.03 -0.13 0.03 79 1 -0.22 -0.04 0.03 0.05 0.18 -0.06 0.06 -0.18 0.02 80 8 0.05 0.05 0.09 -0.05 -0.09 -0.08 0.00 0.08 -0.02 81 1 0.03 0.19 0.07 0.02 -0.15 -0.06 0.03 0.19 -0.03 82 6 -0.07 0.00 -0.03 -0.03 -0.08 -0.01 0.08 0.07 0.03 83 8 -0.08 0.00 0.01 -0.03 -0.09 0.02 0.10 0.12 0.00 84 8 -0.11 0.05 -0.01 -0.04 -0.07 0.03 0.16 -0.04 0.02 85 6 0.09 0.03 0.01 0.10 -0.09 0.00 -0.20 0.09 -0.03 86 1 0.14 -0.01 0.01 0.14 -0.10 0.00 -0.30 0.18 -0.03 87 1 0.12 0.17 0.01 0.12 0.02 0.00 -0.25 -0.16 -0.04 88 1 0.16 -0.05 0.02 0.15 -0.16 0.00 -0.32 0.23 -0.05 89 6 -0.03 0.00 -0.02 0.08 -0.05 0.00 0.04 -0.03 0.00 90 1 -0.05 0.02 -0.01 0.13 -0.10 -0.01 0.07 -0.06 -0.01 91 1 -0.03 -0.03 -0.04 0.08 0.02 0.06 0.05 0.01 0.02 92 1 -0.04 0.02 -0.01 0.11 -0.08 0.00 0.06 -0.04 0.00 93 19 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 313.5664 326.0261 337.6337 Red. masses -- 5.0904 5.1247 4.6910 Frc consts -- 0.2949 0.3209 0.3151 IR Inten -- 6.4264 8.0631 16.3857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.04 2 6 0.04 0.07 -0.01 -0.01 -0.03 0.00 -0.04 0.00 -0.01 3 6 0.04 0.01 -0.04 -0.02 0.00 0.01 -0.01 -0.02 0.00 4 6 -0.01 0.00 -0.05 0.00 0.01 0.02 0.02 -0.01 0.01 5 6 -0.04 0.03 -0.04 0.01 -0.01 0.02 0.04 -0.01 -0.02 6 1 0.06 0.05 -0.09 -0.03 -0.01 0.03 -0.02 -0.03 0.02 7 1 -0.03 0.04 -0.09 0.00 -0.01 0.02 0.03 -0.01 0.03 8 1 -0.08 0.06 -0.02 0.01 -0.02 0.02 0.06 0.00 -0.02 9 1 0.03 0.07 -0.06 -0.01 -0.04 0.05 -0.02 0.02 -0.07 10 8 0.06 0.01 -0.01 -0.02 -0.01 0.01 -0.01 0.00 -0.04 11 8 0.05 0.11 0.03 0.02 -0.06 -0.03 -0.08 0.05 0.03 12 8 0.00 -0.04 0.06 -0.02 0.00 0.01 0.04 0.02 -0.05 13 1 -0.09 0.01 0.09 -0.07 -0.02 0.00 0.20 0.04 -0.05 14 8 -0.02 -0.03 0.03 0.01 0.02 -0.01 0.01 -0.02 0.00 15 1 0.06 0.04 0.07 -0.01 0.00 -0.02 0.00 -0.02 0.00 16 6 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.02 17 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.01 18 8 -0.02 -0.01 -0.03 0.01 0.01 0.01 0.00 -0.02 0.02 19 6 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.01 0.02 0.04 20 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.02 0.04 21 1 -0.02 0.00 -0.02 -0.01 0.00 -0.01 0.06 0.00 0.05 22 1 0.00 -0.02 -0.02 0.00 -0.01 -0.01 -0.02 0.06 0.08 23 6 -0.05 -0.03 0.02 0.03 0.03 -0.02 -0.02 -0.02 0.03 24 6 -0.02 -0.08 0.03 -0.04 0.04 0.00 0.06 -0.02 0.02 25 6 0.05 -0.13 0.05 0.00 0.03 -0.04 0.10 -0.08 0.06 26 6 0.03 -0.08 0.05 0.02 0.02 -0.05 0.06 0.04 0.14 27 6 0.01 -0.03 0.00 0.03 0.01 -0.03 -0.01 0.02 0.09 28 1 -0.03 0.01 0.04 0.03 0.03 -0.02 -0.06 -0.03 0.02 29 1 0.08 -0.19 0.01 -0.03 0.06 -0.03 0.19 -0.12 0.05 30 1 0.07 -0.06 0.07 -0.01 -0.01 -0.07 0.12 0.12 0.18 31 1 0.00 -0.14 -0.03 0.02 0.04 -0.01 0.03 -0.08 0.03 32 1 0.02 -0.07 0.05 -0.13 0.02 -0.04 -0.01 0.00 -0.01 33 8 -0.10 -0.13 -0.02 0.03 0.05 0.01 -0.04 -0.10 -0.09 34 8 0.01 0.06 -0.05 -0.06 0.05 0.12 0.06 0.20 0.08 35 8 0.19 0.01 0.05 -0.06 -0.05 -0.04 -0.03 -0.04 -0.10 36 1 0.17 0.01 0.08 -0.06 -0.07 -0.05 -0.04 -0.17 -0.22 37 8 -0.09 0.02 -0.06 0.04 0.01 0.04 -0.01 0.13 -0.02 38 1 -0.25 0.05 -0.27 0.07 -0.03 0.15 -0.15 0.21 -0.30 39 6 -0.01 0.02 0.05 0.01 0.00 -0.01 -0.02 0.00 -0.02 40 8 0.01 0.07 0.04 0.00 -0.02 0.00 -0.04 -0.04 -0.06 41 8 0.03 0.02 0.01 0.01 -0.02 0.00 -0.10 0.08 0.02 42 6 0.04 -0.01 -0.02 -0.08 -0.04 -0.03 0.00 -0.01 -0.03 43 6 -0.02 0.02 -0.02 -0.03 -0.10 -0.06 -0.02 -0.05 0.00 44 6 -0.05 0.02 -0.01 0.04 -0.02 -0.09 0.02 -0.04 0.01 45 6 -0.02 0.03 -0.05 -0.02 0.06 -0.07 0.01 -0.05 0.03 46 6 0.00 0.03 -0.06 -0.12 0.02 0.06 0.01 -0.02 0.04 47 1 0.04 0.00 -0.01 -0.12 -0.10 -0.07 0.03 0.02 0.00 48 1 -0.08 0.01 -0.02 -0.03 -0.08 -0.15 0.07 -0.03 0.02 49 1 -0.01 0.00 -0.04 -0.13 0.11 -0.14 0.00 0.00 0.02 50 1 0.00 0.07 -0.06 -0.20 0.00 0.10 -0.05 -0.08 0.08 51 1 0.00 0.04 0.01 -0.04 -0.12 -0.08 -0.01 -0.08 0.00 52 8 0.00 -0.01 -0.02 0.00 -0.08 -0.05 -0.07 -0.05 0.01 53 8 0.00 0.06 -0.06 -0.03 -0.10 -0.05 -0.03 -0.01 -0.01 54 8 -0.02 0.02 0.04 0.17 0.06 0.14 0.00 0.00 -0.01 55 1 -0.06 0.04 0.07 -0.03 0.17 0.30 -0.01 0.06 -0.03 56 8 -0.03 0.04 -0.03 -0.01 0.09 0.00 0.07 -0.11 0.00 57 1 -0.03 0.04 0.05 0.08 0.12 0.37 0.22 -0.03 0.31 58 6 0.03 -0.03 0.08 -0.01 -0.02 0.01 -0.02 0.02 -0.03 59 8 0.00 -0.06 0.11 0.03 -0.04 0.03 0.00 0.02 -0.02 60 8 0.00 0.04 0.10 0.00 0.05 0.01 -0.02 0.08 -0.02 61 6 0.03 -0.13 -0.10 0.01 -0.08 -0.04 -0.01 0.03 -0.01 62 1 0.05 -0.30 -0.14 0.00 -0.13 -0.07 -0.02 0.04 -0.02 63 1 0.04 -0.17 -0.10 0.01 -0.12 -0.04 -0.02 0.02 -0.01 64 1 0.03 0.01 -0.22 0.00 -0.02 -0.09 -0.01 0.02 -0.01 65 6 -0.02 0.00 -0.03 -0.01 0.00 -0.06 0.00 0.00 -0.02 66 6 -0.02 0.01 0.02 -0.01 0.06 0.06 0.01 0.00 0.01 67 6 -0.02 0.01 0.02 0.01 0.08 0.03 0.01 0.00 0.00 68 6 -0.04 0.01 -0.01 -0.01 0.01 -0.02 0.01 -0.01 0.00 69 6 0.00 0.01 -0.05 0.00 -0.01 -0.08 -0.01 0.00 -0.01 70 1 -0.06 0.00 -0.04 -0.05 0.00 -0.07 -0.01 0.00 -0.02 71 1 -0.01 -0.01 0.02 0.05 0.05 0.04 0.01 0.00 0.00 72 1 -0.07 -0.02 -0.01 -0.02 -0.08 0.00 0.02 -0.02 0.00 73 1 0.00 -0.01 -0.07 -0.01 0.03 -0.06 0.00 0.00 0.00 74 1 -0.03 0.01 -0.01 -0.02 0.05 0.04 0.01 0.00 0.01 75 8 -0.01 0.01 0.01 -0.02 0.06 -0.02 0.00 0.00 0.00 76 8 0.03 0.00 0.03 0.07 0.02 0.08 0.00 0.01 0.01 77 1 0.05 -0.02 -0.01 0.10 0.01 0.01 0.01 0.04 0.01 78 8 0.06 0.02 -0.02 0.13 0.09 -0.03 0.00 0.00 0.00 79 1 0.08 0.04 -0.02 0.07 0.15 -0.04 0.00 0.00 0.00 80 8 -0.06 -0.03 -0.02 -0.11 -0.06 0.05 0.00 0.00 0.02 81 1 -0.03 0.01 -0.02 -0.14 0.00 0.03 -0.03 -0.02 0.02 82 6 0.01 0.00 0.00 -0.01 -0.03 -0.02 0.00 0.00 0.00 83 8 0.02 0.00 0.02 -0.02 -0.03 0.02 0.00 0.00 0.01 84 8 0.03 -0.03 0.02 -0.02 -0.03 0.01 0.00 0.00 0.00 85 6 -0.03 0.00 -0.01 0.02 -0.03 -0.01 0.00 0.00 0.00 86 1 -0.05 0.03 -0.02 0.03 -0.02 -0.01 0.00 0.01 0.00 87 1 -0.03 -0.04 -0.02 0.03 0.00 -0.02 0.00 0.00 -0.01 88 1 -0.04 0.00 -0.02 0.05 -0.07 -0.01 0.00 0.00 0.00 89 6 -0.10 0.07 0.01 0.01 -0.01 -0.01 0.10 -0.06 0.02 90 1 -0.16 0.13 0.03 0.02 -0.02 -0.02 0.17 -0.13 0.01 91 1 -0.11 -0.01 -0.04 0.01 -0.01 -0.02 0.10 0.05 0.11 92 1 -0.12 0.08 0.01 0.01 0.00 -0.01 0.14 -0.10 0.01 93 19 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 343.1407 352.2488 359.8850 Red. masses -- 4.8822 7.3512 4.7279 Frc consts -- 0.3387 0.5374 0.3608 IR Inten -- 20.9653 7.5789 6.7425 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.05 0.15 0.02 2 6 0.00 -0.01 0.00 0.01 0.00 0.01 0.13 -0.03 0.07 3 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.07 -0.03 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 -0.06 5 6 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.12 0.17 -0.04 6 1 0.00 0.00 0.01 0.02 0.00 -0.02 0.15 0.03 -0.13 7 1 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.07 0.01 -0.10 8 1 0.00 0.00 0.00 -0.02 0.03 -0.01 -0.26 0.30 0.00 9 1 0.00 -0.01 0.01 0.01 0.00 0.01 0.15 -0.05 0.17 10 8 0.00 0.00 0.00 0.02 0.01 0.00 0.14 0.04 0.00 11 8 0.01 -0.02 -0.01 0.00 0.00 0.01 0.03 -0.16 0.03 12 8 -0.01 0.00 0.01 0.01 -0.01 0.01 0.00 -0.12 0.11 13 1 -0.03 -0.01 0.00 -0.03 -0.01 0.01 -0.34 -0.14 0.13 14 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.11 0.01 -0.11 15 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 -0.03 -0.14 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.01 0.03 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.03 19 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.07 -0.12 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.10 21 1 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.18 -0.02 -0.15 22 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.05 -0.19 -0.22 23 6 0.00 0.01 -0.01 0.07 0.01 0.05 -0.02 -0.02 0.03 24 6 -0.02 0.01 0.02 -0.04 0.00 -0.05 0.01 0.04 0.02 25 6 0.00 0.01 -0.01 -0.06 0.00 0.02 -0.02 0.03 0.04 26 6 0.01 0.01 -0.01 -0.04 -0.05 0.00 -0.01 0.01 0.02 27 6 0.01 0.00 -0.01 0.01 -0.01 0.02 0.00 -0.04 0.05 28 1 0.02 0.00 -0.01 -0.02 0.09 0.10 -0.06 -0.04 0.03 29 1 -0.01 0.01 -0.01 -0.04 0.00 0.02 0.01 0.02 0.04 30 1 0.01 0.00 -0.02 -0.05 -0.04 0.00 0.01 0.01 0.03 31 1 0.01 0.01 -0.01 0.03 0.06 0.03 -0.03 -0.02 0.08 32 1 -0.04 -0.02 0.01 -0.06 0.15 -0.09 0.02 0.05 0.02 33 8 0.00 0.02 0.03 0.06 -0.09 -0.20 -0.01 0.01 0.00 34 8 -0.02 0.05 0.03 -0.07 -0.17 -0.01 0.01 0.07 0.02 35 8 -0.02 -0.02 -0.01 0.04 0.08 0.06 -0.08 0.04 -0.01 36 1 -0.02 -0.04 -0.03 0.04 0.12 0.10 -0.06 0.02 -0.07 37 8 0.01 0.01 0.01 0.01 -0.11 -0.02 -0.02 0.01 -0.01 38 1 0.02 -0.01 0.05 0.04 -0.04 -0.14 -0.04 0.04 -0.10 39 6 0.01 -0.01 0.00 0.02 0.04 0.06 0.01 -0.01 0.01 40 8 0.01 -0.01 0.01 0.00 -0.07 -0.10 0.02 0.00 -0.02 41 8 0.03 -0.03 -0.01 -0.23 0.34 0.17 0.00 0.01 0.00 42 6 -0.04 -0.03 -0.04 -0.03 0.00 0.02 -0.01 -0.02 -0.02 43 6 -0.03 0.01 -0.01 0.00 0.03 -0.02 0.02 -0.04 0.01 44 6 0.04 0.04 -0.06 -0.01 0.04 -0.04 0.04 -0.04 0.02 45 6 0.00 0.07 -0.05 -0.02 0.06 -0.04 0.01 -0.02 0.03 46 6 -0.06 0.02 -0.01 -0.05 0.01 0.00 0.00 -0.02 0.01 47 1 -0.04 -0.06 -0.03 -0.07 -0.05 -0.02 -0.01 0.00 -0.02 48 1 -0.01 0.03 -0.07 -0.06 0.02 -0.04 0.07 -0.05 0.00 49 1 -0.03 0.10 -0.07 -0.03 0.04 -0.05 0.00 -0.01 0.02 50 1 -0.10 -0.01 0.01 -0.02 0.05 -0.02 -0.01 -0.06 0.03 51 1 -0.07 -0.08 -0.09 -0.02 0.03 -0.04 0.04 -0.05 0.02 52 8 -0.07 -0.01 -0.03 0.05 0.04 -0.02 -0.02 -0.06 0.00 53 8 -0.13 0.09 0.10 -0.01 0.00 0.02 0.01 0.03 0.00 54 8 0.06 -0.09 -0.08 0.03 0.00 0.01 0.03 0.02 0.01 55 1 0.12 -0.19 -0.10 0.03 -0.06 0.05 0.00 0.09 0.00 56 8 0.03 0.08 -0.02 -0.05 0.11 0.00 -0.03 -0.02 -0.01 57 1 0.13 0.12 0.32 -0.11 0.07 -0.05 -0.07 -0.04 -0.09 58 6 0.00 -0.02 0.01 0.01 -0.02 0.02 -0.01 0.01 -0.02 59 8 0.04 -0.09 0.06 0.03 -0.03 0.02 0.00 0.01 -0.02 60 8 -0.03 0.12 0.02 0.01 -0.03 0.02 -0.01 0.04 -0.02 61 6 0.04 -0.17 -0.08 0.01 -0.05 0.00 -0.01 0.03 0.00 62 1 0.03 -0.28 -0.12 0.00 -0.07 -0.01 -0.01 0.04 0.00 63 1 0.04 -0.22 -0.08 0.01 -0.08 0.00 -0.01 0.03 0.00 64 1 0.03 -0.05 -0.18 0.00 -0.03 -0.02 -0.01 0.01 0.01 65 6 0.06 0.01 0.05 0.01 0.00 0.01 -0.01 0.00 0.02 66 6 0.03 -0.02 -0.04 0.00 0.00 0.00 0.01 -0.01 -0.01 67 6 0.00 -0.08 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 68 6 0.02 -0.01 0.08 -0.02 0.00 0.01 0.02 0.00 0.01 69 6 -0.05 0.00 0.15 -0.01 0.00 0.02 0.00 0.01 0.01 70 1 0.15 0.00 0.06 0.03 0.00 0.01 -0.01 -0.01 0.02 71 1 -0.06 -0.08 -0.01 -0.02 -0.02 0.01 0.00 0.02 -0.01 72 1 0.02 0.11 0.05 -0.03 0.01 0.00 0.04 0.02 0.01 73 1 -0.01 -0.02 0.20 0.00 -0.02 0.03 -0.01 0.02 0.00 74 1 0.03 0.02 0.00 -0.01 0.02 0.00 0.02 -0.03 0.00 75 8 0.05 -0.01 -0.03 0.01 0.00 -0.01 -0.01 -0.01 0.01 76 8 -0.08 0.03 -0.06 -0.01 0.00 0.00 -0.01 0.00 -0.02 77 1 -0.04 0.26 0.00 0.02 0.07 -0.01 -0.06 -0.10 0.01 78 8 -0.07 -0.09 0.04 0.01 -0.01 0.00 -0.03 0.01 0.00 79 1 0.04 -0.14 0.03 0.04 -0.02 0.00 -0.03 0.01 0.00 80 8 0.13 0.03 -0.03 0.00 0.01 -0.02 0.02 0.00 0.01 81 1 0.16 -0.09 0.00 0.04 0.04 -0.01 0.00 -0.05 0.02 82 6 0.02 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 83 8 0.00 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 84 8 -0.05 0.13 -0.01 -0.01 0.03 0.00 0.01 -0.02 0.00 85 6 0.07 -0.03 0.02 0.02 -0.01 0.00 -0.01 0.01 0.00 86 1 0.10 -0.07 0.02 0.03 -0.02 0.00 -0.02 0.01 0.00 87 1 0.08 0.04 0.02 0.02 0.00 0.00 -0.02 0.00 0.00 88 1 0.10 -0.05 0.03 0.03 -0.02 0.01 -0.02 0.02 0.00 89 6 -0.01 0.00 -0.01 0.20 -0.11 0.04 0.02 -0.02 -0.01 90 1 -0.02 0.01 -0.01 0.31 -0.22 0.05 0.01 -0.02 0.01 91 1 -0.01 -0.02 -0.03 0.20 0.05 0.19 0.01 -0.02 0.01 92 1 -0.02 0.01 -0.01 0.28 -0.21 0.01 0.02 -0.04 -0.01 93 19 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 64 65 66 A A A Frequencies -- 361.6453 370.7476 376.0006 Red. masses -- 3.6336 2.1304 2.1674 Frc consts -- 0.2800 0.1725 0.1805 IR Inten -- 4.2611 30.1785 53.7788 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 2 6 0.01 0.00 0.01 0.02 -0.01 0.01 -0.01 -0.01 -0.01 3 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 5 6 -0.01 0.01 0.00 -0.02 0.03 -0.01 0.00 -0.01 0.01 6 1 0.01 0.00 -0.01 0.03 0.00 -0.01 -0.02 0.00 0.01 7 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 8 1 -0.02 0.03 0.00 -0.04 0.06 0.00 0.01 -0.03 0.00 9 1 0.01 0.00 0.01 0.02 0.00 0.02 -0.01 -0.02 0.02 10 8 0.01 0.00 0.00 0.02 0.01 0.00 -0.02 0.00 0.01 11 8 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.02 -0.02 -0.02 12 8 0.00 -0.01 0.01 0.01 -0.02 0.01 -0.01 0.00 0.01 13 1 -0.01 -0.01 0.01 -0.02 -0.02 0.01 0.00 0.02 0.01 14 8 -0.01 0.00 -0.01 -0.02 0.00 -0.02 0.01 0.00 0.01 15 1 -0.01 0.00 -0.01 0.00 -0.01 -0.03 0.01 0.01 0.01 16 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 19 6 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 21 1 -0.01 0.00 -0.01 -0.03 0.00 -0.02 0.01 0.00 0.00 22 1 0.00 -0.01 -0.02 0.01 -0.03 -0.04 0.00 0.01 0.00 23 6 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 -0.03 24 6 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 25 6 0.00 0.00 0.00 -0.02 0.02 0.00 0.01 -0.01 0.04 26 6 0.00 0.00 0.01 -0.02 0.01 0.00 0.03 -0.01 0.02 27 6 0.00 0.00 0.01 -0.02 0.00 0.02 0.03 -0.01 -0.02 28 1 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.01 0.01 -0.03 29 1 0.01 0.00 0.00 -0.01 0.03 0.00 0.02 -0.02 0.04 30 1 0.01 0.01 0.01 -0.02 0.02 0.00 0.07 -0.03 0.03 31 1 0.00 -0.01 0.01 -0.02 0.02 0.02 0.03 -0.04 -0.03 32 1 0.01 0.00 0.00 0.03 0.01 0.00 0.00 0.06 0.00 33 8 0.00 0.00 0.00 0.00 0.02 0.01 0.01 -0.03 -0.06 34 8 0.01 0.01 0.01 0.00 -0.03 -0.03 -0.01 -0.08 0.02 35 8 -0.01 0.00 -0.01 -0.02 0.02 0.00 0.01 0.04 0.02 36 1 0.00 0.01 -0.01 -0.09 -0.11 -0.02 -0.03 -0.07 -0.02 37 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 38 1 -0.01 0.01 -0.01 0.02 0.01 -0.02 -0.03 0.02 -0.01 39 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.02 -0.01 40 8 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.02 0.03 0.02 41 8 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 42 6 0.01 0.00 0.01 0.02 0.02 0.03 -0.03 -0.02 0.00 43 6 0.00 -0.02 -0.01 -0.05 0.07 -0.01 0.04 -0.03 0.02 44 6 0.00 -0.02 0.00 -0.07 0.06 -0.01 0.02 -0.04 0.02 45 6 0.00 -0.03 0.01 0.01 0.00 -0.02 0.01 -0.02 -0.01 46 6 0.01 -0.01 0.01 0.01 0.00 -0.01 -0.01 -0.03 0.01 47 1 0.00 0.01 0.00 0.03 0.02 0.05 -0.06 -0.02 -0.04 48 1 0.02 -0.03 0.00 -0.08 0.10 0.06 0.06 -0.04 0.01 49 1 -0.01 -0.03 0.01 0.04 0.03 -0.01 0.05 0.00 0.00 50 1 0.01 0.00 0.01 0.03 0.05 -0.03 -0.01 -0.05 0.01 51 1 0.01 -0.01 0.00 -0.07 0.09 -0.03 0.05 -0.02 0.04 52 8 0.02 -0.01 0.00 0.00 0.09 0.02 0.03 -0.06 -0.01 53 8 0.01 -0.01 -0.03 -0.02 -0.07 -0.01 0.04 0.06 0.00 54 8 0.01 0.03 0.03 -0.07 -0.05 -0.03 0.00 0.02 0.01 55 1 -0.04 0.10 0.04 0.00 -0.15 -0.06 -0.05 0.17 -0.02 56 8 -0.02 -0.02 0.01 0.11 -0.04 0.00 -0.08 0.03 -0.12 57 1 -0.06 -0.05 -0.13 0.42 0.10 0.76 0.12 0.10 0.86 58 6 0.00 0.01 0.01 0.02 -0.01 0.03 -0.01 0.01 0.00 59 8 -0.01 0.03 -0.01 0.00 0.00 0.02 0.00 0.04 -0.02 60 8 0.02 -0.04 0.00 0.02 -0.05 0.03 0.02 -0.02 -0.01 61 6 -0.01 0.05 0.02 0.01 -0.01 0.01 -0.02 0.05 0.01 62 1 -0.01 0.08 0.03 0.01 -0.03 0.01 -0.03 0.09 0.02 63 1 -0.01 0.07 0.02 0.01 -0.01 0.00 -0.02 0.05 0.02 64 1 -0.01 0.03 0.04 0.00 0.00 0.00 -0.02 0.02 0.04 65 6 0.07 0.03 -0.04 0.00 0.00 -0.03 0.00 0.00 0.03 66 6 -0.06 -0.01 0.02 0.00 0.01 0.02 -0.01 -0.01 -0.02 67 6 -0.12 -0.09 0.06 0.00 0.00 0.00 -0.02 0.00 0.00 68 6 -0.18 0.01 0.00 -0.01 -0.01 -0.03 -0.01 0.02 0.02 69 6 -0.02 -0.02 -0.04 0.00 -0.02 -0.03 0.01 0.02 0.02 70 1 0.07 0.04 -0.04 -0.01 0.01 -0.03 0.00 0.00 0.03 71 1 -0.15 -0.16 0.06 0.04 0.00 0.01 -0.04 0.00 -0.01 72 1 -0.27 -0.04 -0.01 -0.01 -0.04 -0.03 -0.01 0.03 0.01 73 1 0.05 -0.16 -0.03 0.00 0.00 0.00 0.01 0.00 -0.01 74 1 -0.14 0.14 -0.05 -0.01 0.02 0.02 -0.01 -0.02 -0.03 75 8 0.08 0.01 0.00 0.00 0.01 -0.01 0.01 -0.02 0.03 76 8 0.01 -0.01 0.04 0.02 0.00 0.03 -0.01 -0.02 -0.03 77 1 0.27 0.52 -0.12 0.08 0.14 -0.01 -0.07 -0.17 0.01 78 8 0.09 -0.11 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 79 1 0.23 -0.11 -0.02 -0.01 0.00 0.01 0.02 0.00 -0.01 80 8 -0.07 0.18 -0.07 -0.03 -0.02 -0.01 0.01 0.03 -0.01 81 1 -0.02 0.17 -0.06 -0.02 0.07 -0.02 0.01 -0.01 0.00 82 6 0.04 0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 0.01 83 8 0.01 -0.08 0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 84 8 -0.04 0.13 0.01 -0.01 0.00 0.00 0.01 0.01 0.00 85 6 0.09 -0.08 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 86 1 0.12 -0.10 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 87 1 0.11 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 88 1 0.14 -0.13 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 89 6 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.04 0.05 0.02 90 1 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.04 0.05 0.01 91 1 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.04 0.03 0.00 92 1 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.05 0.06 0.02 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 383.0044 385.3091 390.2554 Red. masses -- 1.9186 1.9537 1.5629 Frc consts -- 0.1658 0.1709 0.1402 IR Inten -- 63.1074 64.9507 65.4284 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 0.00 0.00 0.00 -0.01 0.01 0.01 2 6 -0.05 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.06 -0.03 -0.06 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.06 -0.02 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 -0.08 0.03 -0.03 0.00 0.00 0.00 -0.01 0.01 0.00 6 1 -0.07 0.02 -0.10 0.00 0.00 0.01 0.00 -0.01 0.00 7 1 -0.07 -0.04 -0.07 0.00 0.00 0.00 -0.01 -0.01 0.00 8 1 -0.13 0.00 -0.03 0.01 0.00 0.00 -0.03 0.03 0.01 9 1 -0.04 -0.01 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 10 8 -0.06 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 11 8 -0.02 0.00 -0.01 0.00 -0.01 0.00 -0.02 -0.01 0.01 12 8 -0.03 -0.03 0.03 0.00 0.00 0.00 0.01 -0.01 0.00 13 1 0.78 0.41 0.24 -0.04 -0.02 -0.01 0.00 -0.01 0.00 14 8 0.01 -0.03 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 15 1 0.09 0.04 0.06 -0.01 0.00 0.00 0.01 -0.01 -0.02 16 6 0.07 0.01 0.03 0.00 0.00 0.00 0.01 0.01 0.01 17 8 0.07 0.03 0.03 0.00 0.00 0.00 0.01 0.00 0.01 18 8 0.09 0.07 0.08 0.00 0.00 0.00 0.01 0.00 0.00 19 6 0.03 -0.01 -0.05 0.00 0.00 0.00 0.00 -0.01 -0.01 20 1 0.02 -0.02 -0.06 0.00 0.00 0.00 0.00 -0.01 -0.01 21 1 -0.05 0.00 -0.05 0.00 0.00 0.00 -0.02 0.00 -0.02 22 1 0.06 -0.06 -0.10 0.00 0.00 0.00 0.01 -0.02 -0.03 23 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 24 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 26 6 0.00 0.00 0.00 0.01 0.00 0.01 0.05 0.06 0.00 27 6 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.02 0.01 28 1 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 29 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 -0.04 -0.02 30 1 0.00 0.00 0.00 0.02 0.00 0.01 0.08 0.08 0.01 31 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.02 -0.01 0.01 32 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.01 33 8 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.04 -0.08 -0.04 34 8 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.04 0.00 35 8 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.01 -0.02 36 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.03 0.02 -0.02 37 8 0.00 0.00 0.01 0.00 0.02 0.00 0.03 0.10 -0.01 38 1 -0.02 0.02 -0.06 0.02 -0.01 0.06 0.33 -0.21 0.87 39 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 40 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 41 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 44 6 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.01 -0.01 45 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 46 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 47 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 48 1 0.00 0.00 0.00 0.03 -0.01 0.00 -0.02 0.02 0.00 49 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 50 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.01 -0.01 51 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.01 52 8 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.02 0.00 53 8 0.00 0.00 0.00 -0.02 0.05 -0.01 0.00 -0.01 0.00 54 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 55 1 0.00 -0.01 0.00 -0.01 0.08 -0.01 0.01 -0.04 0.00 56 8 0.00 0.00 0.00 -0.03 0.01 -0.01 0.00 0.01 0.02 57 1 -0.01 0.00 -0.04 -0.06 -0.01 -0.01 -0.04 0.00 -0.09 58 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 60 8 0.00 0.00 0.00 0.02 -0.04 0.01 0.00 0.00 0.00 61 6 0.00 0.00 0.00 -0.01 0.03 0.01 0.00 -0.01 0.00 62 1 0.00 0.00 0.00 -0.01 0.04 0.01 0.00 -0.01 0.00 63 1 0.00 0.00 0.00 -0.01 0.03 0.01 0.00 -0.02 0.00 64 1 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 -0.01 0.00 65 6 0.00 0.00 0.00 -0.01 -0.01 -0.05 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.01 0.01 0.04 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.03 -0.02 0.03 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.04 -0.04 0.04 0.00 0.00 -0.01 69 6 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.06 -0.01 -0.04 -0.01 0.00 0.00 71 1 0.00 0.00 0.00 0.03 -0.05 0.03 0.00 0.01 0.00 72 1 0.00 0.00 0.00 0.03 -0.03 0.04 0.00 0.00 -0.01 73 1 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.02 0.02 0.08 0.00 0.00 0.00 75 8 0.00 0.00 -0.01 -0.04 0.02 -0.12 0.00 0.00 0.01 76 8 0.00 0.00 0.00 -0.03 0.04 0.04 0.00 0.00 0.00 77 1 0.02 0.04 0.00 0.29 0.87 -0.07 -0.02 -0.08 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 -0.04 -0.03 0.01 0.01 0.00 0.00 80 8 0.00 0.00 0.00 0.07 -0.06 0.01 -0.01 0.00 0.00 81 1 0.00 0.00 0.00 0.09 -0.09 0.02 0.00 0.02 0.00 82 6 0.00 0.00 0.00 -0.03 -0.01 -0.02 0.00 0.00 0.00 83 8 0.00 0.00 0.00 -0.03 0.04 0.02 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 -0.08 0.01 0.00 0.01 0.00 85 6 0.00 0.00 0.00 -0.04 0.05 -0.01 0.00 0.00 0.00 86 1 0.00 0.00 0.00 -0.05 0.08 -0.01 0.00 -0.01 0.00 87 1 0.00 0.00 0.00 -0.04 0.03 -0.02 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.05 0.04 -0.02 0.00 0.00 0.00 89 6 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 0.01 0.01 90 1 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.02 0.01 92 1 -0.01 -0.01 0.00 -0.01 0.02 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 70 71 72 A A A Frequencies -- 394.6324 402.4350 407.7144 Red. masses -- 2.5864 2.7266 3.1347 Frc consts -- 0.2373 0.2602 0.3070 IR Inten -- 37.0254 73.9935 42.8422 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.05 0.00 0.03 -0.02 0.01 -0.01 -0.01 2 6 0.02 -0.03 0.05 0.01 0.02 0.02 0.01 0.00 0.01 3 6 0.00 -0.02 0.06 0.01 0.01 0.03 0.00 0.01 0.00 4 6 0.05 0.01 0.06 0.03 0.01 0.02 0.01 0.01 0.01 5 6 0.07 0.04 -0.01 0.04 0.01 -0.01 0.02 -0.01 0.00 6 1 0.05 -0.07 0.07 0.05 -0.02 0.01 0.01 0.00 0.00 7 1 0.08 0.01 0.13 0.04 0.02 0.05 0.01 0.01 0.01 8 1 0.11 0.12 0.01 0.06 0.04 0.00 0.03 -0.01 0.00 9 1 -0.02 -0.06 0.06 -0.01 0.01 0.00 0.00 -0.01 0.02 10 8 0.04 0.00 -0.05 0.04 0.00 -0.02 0.01 0.00 0.00 11 8 0.05 -0.02 0.07 0.02 0.04 0.04 0.03 -0.01 0.00 12 8 -0.07 -0.05 0.00 -0.05 -0.02 0.00 -0.03 0.00 0.01 13 1 0.71 0.29 0.15 0.48 0.22 0.11 0.13 0.08 0.05 14 8 -0.04 0.03 -0.06 -0.01 0.01 -0.01 0.00 0.01 0.01 15 1 -0.04 -0.06 -0.12 0.01 -0.01 -0.03 0.01 0.01 0.01 16 6 -0.05 0.04 -0.05 -0.03 0.01 -0.02 -0.01 -0.01 -0.01 17 8 -0.07 -0.04 -0.03 -0.04 -0.02 -0.02 -0.02 0.00 -0.01 18 8 -0.03 -0.07 -0.05 -0.03 -0.04 -0.04 -0.01 -0.01 -0.01 19 6 -0.02 0.01 0.04 -0.01 0.01 0.03 0.00 0.01 0.01 20 1 -0.01 0.01 0.05 -0.01 0.01 0.03 0.00 0.01 0.02 21 1 0.06 -0.01 0.04 0.03 0.00 0.03 0.02 0.00 0.02 22 1 -0.06 0.05 0.10 -0.03 0.03 0.05 -0.02 0.02 0.03 23 6 0.01 0.00 -0.02 -0.02 -0.01 0.04 0.01 -0.01 0.00 24 6 0.01 0.00 -0.01 -0.04 0.02 -0.01 0.00 0.01 0.01 25 6 0.02 0.00 0.01 -0.02 0.01 -0.06 -0.02 0.00 0.01 26 6 0.03 0.02 0.04 -0.05 -0.03 -0.07 -0.02 -0.03 -0.02 27 6 0.03 0.00 0.05 -0.03 -0.01 0.00 0.01 -0.02 -0.02 28 1 -0.02 -0.04 -0.05 -0.02 0.02 0.05 0.01 0.01 0.01 29 1 0.04 0.00 0.02 -0.05 0.03 -0.05 -0.01 0.00 0.01 30 1 0.03 0.05 0.05 -0.09 -0.02 -0.09 -0.01 -0.05 -0.02 31 1 0.00 -0.03 0.07 -0.05 0.04 0.03 0.00 0.00 -0.01 32 1 0.00 0.03 -0.03 -0.03 -0.06 0.01 0.01 0.01 0.01 33 8 0.03 0.00 -0.04 -0.04 0.05 0.08 0.01 0.00 0.01 34 8 -0.01 -0.09 0.02 -0.03 0.11 -0.04 0.01 0.02 0.00 35 8 -0.01 -0.01 -0.01 0.07 -0.02 0.04 0.00 0.02 0.01 36 1 0.02 0.02 -0.02 0.02 -0.04 0.11 0.01 0.03 0.00 37 8 0.03 0.03 0.02 -0.05 -0.04 -0.04 -0.04 -0.03 -0.04 38 1 -0.06 0.11 -0.22 0.15 -0.23 0.50 0.06 -0.13 0.24 39 6 -0.01 0.01 -0.03 0.03 -0.02 0.04 0.00 0.00 0.01 40 8 -0.03 0.02 0.02 0.05 -0.04 -0.03 0.01 0.01 0.00 41 8 0.00 -0.05 -0.02 0.02 0.05 0.03 0.00 0.02 0.01 42 6 -0.02 0.00 0.01 0.01 -0.02 -0.02 0.01 0.00 -0.01 43 6 -0.01 0.02 -0.01 0.01 -0.04 0.01 0.07 0.00 0.06 44 6 0.00 0.02 -0.01 0.00 -0.04 0.00 0.01 0.00 0.07 45 6 0.00 0.01 -0.01 -0.02 -0.01 -0.01 0.03 0.02 0.06 46 6 -0.01 0.00 0.01 -0.02 0.01 -0.02 0.03 0.00 0.02 47 1 -0.03 -0.01 0.00 -0.01 -0.01 -0.04 0.05 0.00 0.05 48 1 -0.02 0.02 -0.01 0.01 -0.06 -0.02 0.06 0.00 0.06 49 1 -0.02 0.00 -0.01 -0.01 0.02 -0.01 0.08 0.04 0.08 50 1 -0.02 0.01 0.02 -0.01 0.00 -0.03 0.04 -0.06 0.01 51 1 -0.02 0.02 -0.02 0.02 -0.04 0.02 0.11 0.01 0.11 52 8 0.01 0.03 0.00 0.02 -0.07 -0.02 -0.06 0.01 0.06 53 8 -0.01 -0.02 0.00 0.00 0.06 -0.01 0.12 -0.10 0.04 54 8 0.01 0.00 0.00 -0.01 0.01 0.01 -0.04 0.02 -0.01 55 1 0.02 -0.06 0.02 -0.06 0.14 0.00 0.07 -0.14 -0.04 56 8 -0.02 0.03 0.02 0.01 -0.03 -0.03 -0.02 0.02 -0.05 57 1 -0.09 0.00 -0.17 0.13 0.02 0.29 0.01 0.03 0.14 58 6 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 0.00 -0.09 59 8 0.01 -0.01 0.01 -0.02 0.03 0.00 0.01 -0.07 -0.04 60 8 0.00 0.00 0.00 0.02 -0.04 0.02 -0.08 0.16 -0.07 61 6 0.00 -0.02 0.00 -0.01 0.05 0.01 0.02 -0.07 -0.02 62 1 0.00 -0.02 0.00 -0.01 0.06 0.02 0.01 -0.08 -0.03 63 1 0.01 -0.03 0.00 -0.02 0.06 0.00 0.02 -0.06 -0.01 64 1 0.00 -0.01 -0.01 -0.01 0.04 0.02 0.04 -0.07 -0.02 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 66 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 67 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.02 -0.02 68 6 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 0.03 -0.05 69 6 0.00 0.00 0.00 0.00 0.01 0.01 0.04 0.01 0.01 70 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.01 0.06 71 1 0.01 0.00 0.00 -0.03 -0.02 0.01 0.03 0.05 -0.02 72 1 0.00 0.00 -0.01 -0.01 0.01 0.03 0.00 0.02 -0.05 73 1 0.00 0.00 0.01 0.00 -0.01 -0.01 0.02 0.03 -0.02 74 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 76 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.06 0.02 77 1 -0.02 -0.05 0.01 -0.04 -0.04 0.01 0.29 0.56 -0.14 78 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 79 1 0.02 0.00 0.00 0.08 0.00 -0.01 -0.39 0.00 0.05 80 8 0.00 -0.01 0.00 0.03 0.00 0.00 -0.06 0.04 0.00 81 1 0.00 0.02 0.00 0.03 -0.05 0.01 -0.11 0.05 -0.02 82 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.02 83 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 84 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.02 85 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 86 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.02 0.01 87 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 88 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 89 6 -0.04 0.04 0.02 0.05 -0.07 -0.03 0.00 0.00 0.00 90 1 -0.03 0.04 0.01 0.05 -0.07 0.00 -0.01 0.01 0.01 91 1 -0.03 0.04 0.00 0.05 -0.06 -0.01 0.00 0.00 0.00 92 1 -0.05 0.05 0.02 0.06 -0.09 -0.03 -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 73 74 75 A A A Frequencies -- 423.0296 428.3128 436.2730 Red. masses -- 3.6332 2.0255 4.9571 Frc consts -- 0.3831 0.2189 0.5559 IR Inten -- 30.4987 43.9924 10.0125 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 0.01 -0.02 0.03 0.01 0.07 -0.13 0.02 2 6 -0.04 0.00 -0.01 -0.02 0.00 -0.01 0.10 0.06 0.03 3 6 0.00 -0.05 0.02 0.00 -0.02 0.01 0.06 0.08 -0.02 4 6 0.02 -0.03 0.03 0.01 -0.01 0.01 -0.02 0.05 -0.03 5 6 -0.01 0.04 0.03 0.00 0.01 0.01 -0.01 -0.06 -0.02 6 1 -0.03 -0.06 0.06 -0.01 -0.02 0.03 0.15 0.08 -0.10 7 1 0.03 -0.04 0.04 0.01 -0.01 0.02 -0.05 0.08 -0.08 8 1 -0.04 0.11 0.05 -0.01 0.04 0.02 0.01 -0.14 -0.03 9 1 -0.02 0.04 -0.12 -0.01 0.01 -0.04 0.07 0.02 0.12 10 8 -0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.11 0.04 0.03 11 8 -0.10 0.08 0.05 -0.03 0.03 0.01 -0.02 -0.12 -0.09 12 8 0.07 0.00 -0.03 0.02 0.00 -0.01 -0.10 -0.02 0.04 13 1 -0.08 -0.14 -0.11 -0.02 -0.04 -0.04 0.22 0.21 0.16 14 8 -0.04 -0.03 -0.04 -0.01 -0.01 -0.01 0.04 0.06 0.05 15 1 -0.03 -0.08 -0.08 -0.01 -0.03 -0.03 0.03 0.11 0.09 16 6 0.01 0.05 0.01 0.00 0.02 0.00 -0.02 -0.10 0.03 17 8 0.04 0.00 0.03 0.02 0.00 0.01 -0.03 0.02 -0.01 18 8 0.02 -0.01 0.02 0.00 0.00 0.01 -0.08 0.00 -0.07 19 6 0.00 -0.03 -0.04 0.00 -0.01 -0.02 -0.02 0.03 0.04 20 1 -0.01 -0.03 -0.04 0.00 -0.01 -0.02 -0.02 0.03 0.04 21 1 -0.08 -0.01 -0.04 -0.03 0.00 -0.02 0.03 0.02 0.04 22 1 0.04 -0.07 -0.09 0.02 -0.03 -0.04 -0.03 0.06 0.06 23 6 -0.05 0.02 0.02 -0.01 0.00 0.00 -0.05 0.01 0.02 24 6 -0.03 -0.03 -0.04 0.00 0.00 -0.01 -0.04 -0.08 0.05 25 6 0.04 0.00 -0.09 0.01 0.00 -0.02 -0.05 0.03 -0.01 26 6 0.03 0.09 -0.02 0.00 0.01 -0.01 0.05 0.13 -0.09 27 6 -0.06 0.07 0.06 -0.02 0.01 0.01 -0.04 0.06 -0.09 28 1 -0.06 0.00 0.01 -0.01 0.00 0.00 0.02 0.06 0.04 29 1 -0.06 0.03 -0.10 -0.01 0.01 -0.02 -0.25 -0.02 -0.12 30 1 -0.07 0.16 -0.04 -0.03 0.03 -0.01 0.02 0.06 -0.11 31 1 -0.05 0.04 0.04 -0.01 0.01 0.01 -0.06 0.06 -0.06 32 1 -0.06 -0.10 -0.04 -0.01 -0.02 -0.01 0.03 -0.10 0.09 33 8 -0.05 0.03 0.04 0.00 0.01 0.01 -0.13 -0.13 0.01 34 8 -0.05 -0.05 -0.04 -0.01 -0.02 0.00 -0.01 0.02 -0.05 35 8 0.13 -0.10 0.04 0.04 -0.02 0.02 -0.04 0.01 0.02 36 1 0.07 -0.05 0.17 0.02 -0.01 0.05 -0.08 -0.03 0.04 37 8 0.10 0.05 0.09 0.01 0.00 0.01 0.16 0.07 0.14 38 1 -0.07 0.21 -0.36 -0.01 0.02 -0.04 -0.05 0.27 -0.43 39 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 40 8 0.00 -0.04 -0.03 0.00 -0.01 0.00 0.02 -0.01 -0.03 41 8 0.02 -0.04 -0.02 0.00 -0.01 0.00 0.00 0.01 0.01 42 6 -0.04 -0.02 -0.01 0.00 0.00 0.01 0.01 0.00 -0.01 43 6 0.04 -0.02 0.02 0.04 0.00 0.02 0.02 0.00 0.01 44 6 -0.01 0.00 0.00 -0.01 0.00 0.03 -0.02 0.01 0.01 45 6 -0.02 0.03 -0.02 0.00 0.01 0.02 -0.01 0.01 -0.01 46 6 -0.05 0.00 -0.03 0.01 0.00 0.01 -0.01 0.00 -0.04 47 1 -0.07 -0.04 -0.04 0.01 0.00 0.03 0.02 0.00 0.00 48 1 -0.03 -0.04 -0.04 0.00 0.00 0.02 -0.03 0.00 -0.01 49 1 -0.01 0.04 -0.02 0.02 0.02 0.03 0.01 0.00 0.00 50 1 -0.03 0.00 -0.04 0.02 -0.01 0.00 0.01 0.01 -0.05 51 1 0.05 0.00 0.04 0.07 0.02 0.06 0.04 0.02 0.04 52 8 0.02 -0.04 -0.02 -0.01 0.01 0.03 0.00 -0.01 0.00 53 8 0.04 0.02 0.02 0.09 -0.06 -0.01 0.05 -0.01 0.01 54 8 -0.01 0.01 0.02 -0.02 0.02 0.01 -0.02 0.01 0.01 55 1 -0.01 -0.02 0.03 0.00 -0.03 0.01 0.02 -0.09 0.03 56 8 -0.02 0.04 -0.02 -0.01 0.01 -0.02 0.02 -0.01 0.01 57 1 -0.01 0.04 0.04 0.01 0.02 0.07 0.05 0.00 0.00 58 6 -0.01 0.00 0.00 -0.01 0.00 -0.04 0.01 0.00 0.00 59 8 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 0.00 0.00 60 8 0.01 -0.01 0.00 -0.03 0.06 -0.03 0.00 0.00 0.00 61 6 0.00 0.01 0.00 0.01 -0.03 -0.01 0.00 0.00 0.00 62 1 -0.01 0.02 0.00 0.00 -0.03 -0.01 0.00 0.01 0.00 63 1 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 0.01 0.00 64 1 -0.01 0.00 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.05 0.00 -0.01 -0.01 0.00 0.00 0.02 66 6 0.00 -0.02 -0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 67 6 0.00 0.02 -0.03 -0.04 -0.01 0.06 -0.01 0.00 0.01 68 6 0.01 0.04 -0.02 -0.01 -0.04 0.06 0.00 0.00 0.01 69 6 0.02 0.03 0.03 0.01 -0.05 -0.01 0.01 0.00 0.01 70 1 0.02 0.01 0.05 0.02 0.00 -0.01 0.01 0.00 0.02 71 1 0.01 0.05 -0.03 -0.09 -0.09 0.06 -0.03 -0.01 0.01 72 1 0.02 0.06 -0.02 -0.07 -0.08 0.06 -0.01 -0.01 0.01 73 1 0.01 0.04 0.01 0.02 -0.08 -0.05 0.01 -0.01 -0.02 74 1 0.00 -0.03 -0.01 -0.03 0.04 0.00 -0.01 0.00 0.00 75 8 0.00 -0.03 0.03 -0.04 0.04 -0.07 -0.01 0.00 -0.01 76 8 0.00 -0.05 -0.01 -0.01 0.04 0.02 -0.01 -0.01 0.00 77 1 0.16 0.31 -0.09 -0.11 -0.19 0.06 0.02 0.05 -0.02 78 8 0.00 0.01 0.01 -0.01 0.00 -0.02 -0.01 0.01 -0.01 79 1 -0.45 0.00 0.06 0.86 0.03 -0.12 0.15 0.01 -0.02 80 8 -0.03 0.02 0.00 0.08 0.00 0.00 0.02 0.01 0.00 81 1 -0.06 -0.01 0.00 0.13 0.00 0.01 0.03 0.00 0.00 82 6 0.00 0.00 0.02 -0.01 0.00 -0.01 -0.01 0.00 0.01 83 8 0.01 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 -0.01 84 8 0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 85 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 86 1 0.00 -0.02 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 87 1 0.00 -0.01 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 88 1 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.01 0.00 89 6 0.04 -0.05 -0.03 0.01 -0.01 0.00 0.02 -0.04 -0.01 90 1 0.05 -0.07 -0.04 0.01 -0.01 -0.01 0.03 -0.04 0.00 91 1 0.04 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 0.00 92 1 0.05 -0.05 -0.03 0.01 -0.01 0.00 0.03 -0.06 -0.02 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 445.5697 450.1341 457.4251 Red. masses -- 5.2225 7.1829 5.8571 Frc consts -- 0.6109 0.8575 0.7221 IR Inten -- 12.9818 6.3593 10.2084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.12 0.10 0.02 -0.04 -0.03 -0.04 0.06 -0.02 2 6 -0.05 0.01 -0.09 0.02 0.00 0.03 -0.03 -0.13 -0.05 3 6 0.02 -0.01 0.05 0.00 0.00 -0.01 -0.04 -0.08 0.00 4 6 0.11 0.01 0.09 -0.04 0.00 -0.02 0.02 0.02 0.06 5 6 0.09 -0.03 0.13 -0.03 0.01 -0.03 0.02 0.06 0.07 6 1 -0.02 -0.11 0.17 0.02 0.03 -0.05 -0.14 -0.12 0.12 7 1 0.13 0.05 0.11 -0.04 -0.01 -0.03 0.03 0.02 0.08 8 1 0.04 0.05 0.15 -0.02 -0.01 -0.04 0.05 0.06 0.07 9 1 -0.08 0.02 -0.17 0.03 0.00 0.05 -0.01 -0.13 0.00 10 8 0.01 -0.10 0.02 0.00 0.03 0.00 -0.19 -0.04 0.00 11 8 -0.04 0.05 -0.13 0.00 -0.01 0.04 0.25 0.04 0.03 12 8 -0.02 -0.02 -0.02 0.01 0.00 0.01 0.05 -0.06 0.03 13 1 0.28 0.07 0.01 -0.07 -0.02 0.00 -0.19 -0.13 0.00 14 8 -0.05 0.01 -0.04 0.01 0.00 0.01 -0.04 0.06 -0.06 15 1 -0.02 -0.08 -0.11 0.01 0.02 0.02 -0.04 -0.05 -0.14 16 6 -0.03 0.08 0.09 0.01 -0.03 -0.03 0.02 0.06 -0.08 17 8 0.12 0.03 0.15 -0.04 -0.01 -0.05 -0.05 -0.05 -0.08 18 8 -0.09 -0.08 -0.05 0.03 0.02 0.01 0.12 0.02 0.07 19 6 -0.03 -0.05 -0.07 0.01 0.01 0.02 0.02 -0.01 0.01 20 1 -0.08 -0.05 -0.10 0.02 0.02 0.03 0.04 0.00 0.02 21 1 -0.26 0.00 -0.08 0.08 0.00 0.02 0.10 -0.02 0.01 22 1 0.10 -0.16 -0.24 -0.03 0.05 0.08 -0.04 0.03 0.08 23 6 0.05 0.01 -0.06 -0.02 0.00 0.02 0.03 0.01 -0.04 24 6 0.02 -0.05 0.06 -0.01 0.00 -0.02 -0.05 -0.06 0.07 25 6 -0.04 0.00 0.00 0.00 0.01 -0.02 -0.07 -0.01 0.05 26 6 -0.03 0.00 -0.09 0.00 0.02 0.01 0.02 0.02 -0.05 27 6 -0.01 0.05 -0.17 -0.01 0.00 0.05 0.06 0.02 -0.08 28 1 0.16 0.07 -0.03 -0.05 -0.02 0.01 0.13 0.06 -0.03 29 1 -0.14 -0.03 -0.05 0.00 0.02 -0.01 -0.15 -0.08 -0.03 30 1 -0.02 -0.12 -0.11 -0.02 0.05 0.00 0.06 -0.07 -0.05 31 1 0.00 0.09 -0.17 -0.02 0.00 0.06 -0.01 0.02 -0.02 32 1 0.04 -0.03 0.06 -0.02 0.00 -0.02 0.02 -0.05 0.11 33 8 0.00 -0.10 -0.02 -0.01 0.02 0.00 -0.06 -0.12 0.02 34 8 0.06 0.06 0.05 -0.02 -0.03 0.00 -0.01 0.09 -0.08 35 8 -0.02 0.03 0.01 0.02 -0.02 0.01 -0.09 0.07 -0.02 36 1 -0.03 0.02 0.01 0.03 0.03 0.03 -0.10 0.00 -0.07 37 8 0.01 -0.05 0.03 0.01 0.01 0.01 0.06 -0.01 0.04 38 1 -0.03 -0.01 -0.08 0.01 0.02 -0.02 0.04 0.04 -0.07 39 6 0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.01 40 8 -0.01 0.02 0.02 0.00 0.00 -0.01 0.01 0.00 0.02 41 8 -0.02 0.03 0.02 0.00 -0.01 -0.01 -0.01 0.04 0.03 42 6 0.05 0.02 0.00 -0.01 0.00 0.00 0.02 -0.01 -0.04 43 6 -0.04 -0.01 0.00 -0.03 -0.04 0.05 0.02 -0.02 0.02 44 6 0.03 -0.02 0.01 0.02 -0.02 0.02 -0.05 0.00 -0.01 45 6 0.04 -0.03 0.02 0.03 0.04 0.01 -0.03 0.03 -0.03 46 6 0.07 0.00 0.03 0.00 0.01 0.02 -0.04 0.03 -0.09 47 1 0.08 0.03 0.03 -0.03 -0.02 -0.02 0.02 -0.01 -0.04 48 1 0.06 0.01 0.04 0.03 -0.04 -0.02 -0.09 -0.04 -0.07 49 1 0.04 -0.03 0.02 0.03 0.07 0.01 -0.02 0.02 -0.02 50 1 0.04 -0.01 0.04 0.01 -0.02 0.01 -0.03 0.05 -0.10 51 1 -0.06 -0.03 -0.04 -0.06 -0.05 0.00 0.04 0.01 0.06 52 8 -0.01 0.02 0.02 0.03 -0.04 0.00 0.00 -0.07 -0.02 53 8 -0.07 0.01 0.00 -0.07 -0.02 0.07 0.05 0.01 0.01 54 8 0.01 -0.02 -0.03 -0.01 -0.03 -0.04 -0.04 0.02 0.02 55 1 -0.01 0.11 -0.08 0.04 -0.05 -0.09 0.03 -0.26 0.08 56 8 -0.01 0.00 -0.02 0.03 0.06 -0.01 0.09 -0.02 0.06 57 1 -0.03 -0.02 0.03 0.00 0.05 -0.03 0.15 0.03 -0.07 58 6 0.01 0.01 -0.01 -0.01 0.00 -0.02 0.02 0.01 0.01 59 8 -0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.02 0.01 0.00 60 8 -0.02 0.02 0.00 -0.01 0.02 -0.02 0.00 -0.03 0.02 61 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 62 1 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 63 1 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.04 -0.01 64 1 0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.02 0.00 65 6 0.03 0.00 -0.06 0.17 -0.01 -0.16 0.01 0.00 0.04 66 6 0.02 0.01 0.01 0.05 0.03 0.00 -0.01 -0.02 -0.01 67 6 0.00 -0.01 0.00 -0.07 -0.02 0.04 -0.01 0.02 -0.01 68 6 -0.02 0.01 -0.01 -0.10 0.07 0.03 0.01 0.03 0.01 69 6 -0.01 0.01 -0.01 0.07 0.07 0.05 0.03 0.02 0.02 70 1 0.02 -0.03 -0.06 0.22 -0.13 -0.13 0.02 0.00 0.04 71 1 0.01 -0.01 0.00 -0.11 -0.05 0.03 -0.02 0.02 -0.02 72 1 -0.01 0.01 -0.01 -0.15 0.10 0.01 0.02 0.05 0.00 73 1 0.02 -0.01 0.05 0.20 -0.07 0.21 0.02 0.03 0.00 74 1 0.01 0.04 0.01 -0.01 0.21 -0.02 0.00 -0.01 0.00 75 8 0.07 0.00 0.01 0.34 -0.03 0.06 0.02 -0.02 0.03 76 8 0.01 0.02 0.00 0.00 0.03 0.00 -0.01 -0.06 0.00 77 1 -0.06 -0.13 0.05 -0.13 -0.22 0.08 0.12 0.22 -0.07 78 8 0.01 -0.02 0.01 -0.02 -0.02 0.00 -0.05 0.03 -0.01 79 1 -0.13 -0.02 0.02 0.08 0.00 -0.02 0.37 0.01 -0.06 80 8 -0.03 0.01 -0.01 -0.07 0.08 -0.05 0.00 0.01 0.01 81 1 -0.05 -0.02 -0.01 -0.08 -0.04 -0.03 -0.02 -0.04 0.01 82 6 -0.01 -0.01 -0.03 -0.11 -0.06 -0.13 -0.01 -0.01 0.01 83 8 -0.02 0.01 0.02 -0.13 0.10 0.05 0.00 0.00 -0.01 84 8 0.00 -0.04 0.02 -0.02 -0.29 0.04 0.00 -0.02 -0.01 85 6 -0.01 0.02 0.00 -0.09 0.15 -0.02 0.00 0.01 0.00 86 1 -0.02 0.04 -0.01 -0.10 0.21 -0.04 0.00 0.00 0.00 87 1 -0.01 0.02 -0.01 -0.08 0.15 -0.05 0.00 0.01 0.01 88 1 -0.01 0.00 -0.01 -0.08 0.08 -0.05 -0.01 0.01 0.00 89 6 -0.02 0.03 0.02 0.01 -0.01 0.00 0.00 0.01 0.01 90 1 -0.02 0.04 0.02 0.01 -0.01 -0.01 -0.01 0.02 0.00 91 1 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 92 1 -0.03 0.04 0.02 0.01 -0.01 -0.01 -0.01 0.02 0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 459.6750 465.6082 481.8318 Red. masses -- 2.0238 3.2670 4.0804 Frc consts -- 0.2520 0.4173 0.5581 IR Inten -- 119.4974 3.7335 33.3783 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.02 -0.04 -0.02 -0.04 0.12 -0.04 2 6 0.00 0.02 0.00 0.02 -0.02 0.01 -0.04 -0.05 0.05 3 6 0.00 0.02 0.00 0.02 -0.04 0.00 -0.12 0.08 0.00 4 6 0.01 -0.01 -0.01 -0.03 0.02 0.02 0.01 -0.09 -0.06 5 6 0.01 -0.02 -0.01 -0.04 0.04 0.02 0.05 -0.04 -0.13 6 1 0.01 0.02 -0.01 0.02 -0.05 0.00 -0.16 0.16 -0.04 7 1 0.01 0.00 -0.01 -0.05 0.01 -0.01 0.08 -0.14 0.05 8 1 0.00 -0.02 -0.01 -0.02 0.04 0.02 0.06 -0.04 -0.13 9 1 -0.01 0.02 -0.01 0.06 0.00 0.01 -0.14 -0.13 0.15 10 8 0.04 0.00 0.00 -0.05 0.02 0.01 0.03 -0.02 -0.05 11 8 -0.04 -0.01 -0.02 0.02 0.02 0.05 0.16 -0.04 0.07 12 8 -0.01 0.02 -0.01 0.04 -0.05 0.02 -0.08 0.17 -0.04 13 1 0.04 0.03 0.00 -0.06 -0.07 0.02 -0.15 0.03 -0.12 14 8 0.01 -0.02 0.01 -0.02 0.05 -0.03 0.06 -0.16 0.06 15 1 0.00 0.01 0.03 -0.01 0.00 -0.07 0.01 -0.03 0.17 16 6 -0.01 0.00 0.03 0.02 -0.02 -0.05 -0.02 0.08 0.02 17 8 0.02 0.01 0.03 -0.06 -0.02 -0.08 0.05 0.01 0.05 18 8 -0.03 -0.01 -0.02 0.06 0.03 0.03 -0.01 -0.03 0.01 19 6 0.00 0.00 -0.01 0.01 0.01 0.02 0.01 -0.01 -0.02 20 1 -0.02 0.00 -0.01 0.04 0.01 0.04 -0.01 -0.01 -0.03 21 1 -0.05 0.01 -0.01 0.11 -0.01 0.02 -0.07 0.01 -0.02 22 1 0.02 -0.02 -0.04 -0.05 0.06 0.10 0.05 -0.05 -0.08 23 6 0.00 0.00 0.00 -0.03 -0.01 0.01 -0.03 -0.01 0.02 24 6 0.01 0.01 -0.01 0.00 -0.03 0.00 -0.04 -0.01 0.01 25 6 0.02 0.00 0.01 -0.02 0.03 -0.06 -0.04 0.01 0.00 26 6 0.00 -0.02 0.03 -0.04 0.05 -0.09 0.02 0.03 -0.03 27 6 0.00 -0.01 0.01 -0.05 0.03 0.00 0.03 -0.02 0.02 28 1 -0.01 -0.01 0.00 -0.01 0.00 0.02 -0.03 0.01 0.02 29 1 0.06 0.00 0.03 -0.15 0.04 -0.09 -0.10 0.01 -0.03 30 1 0.02 -0.01 0.03 -0.11 0.04 -0.11 0.01 0.02 -0.04 31 1 0.02 -0.02 -0.01 -0.09 0.08 0.04 -0.03 -0.02 0.07 32 1 0.00 0.02 -0.02 0.00 -0.04 0.01 -0.01 -0.03 0.03 33 8 0.02 0.02 0.00 -0.03 -0.04 0.00 -0.06 -0.02 0.01 34 8 0.00 -0.01 0.00 0.02 0.01 0.05 -0.03 0.02 -0.04 35 8 0.00 0.00 -0.01 0.05 -0.02 0.05 -0.03 0.02 0.01 36 1 0.01 0.00 -0.03 0.02 0.02 0.13 -0.04 0.00 0.01 37 8 -0.02 0.00 -0.02 0.02 -0.02 0.04 0.04 0.02 0.03 38 1 -0.01 -0.01 0.02 0.00 0.03 -0.06 0.00 0.04 -0.05 39 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 40 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 41 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.00 42 6 -0.01 -0.01 -0.01 0.03 0.03 0.04 0.00 0.02 0.02 43 6 -0.01 0.00 0.00 -0.04 0.02 -0.03 0.01 0.02 -0.01 44 6 0.00 0.00 -0.01 0.07 -0.02 0.02 0.01 0.01 -0.01 45 6 0.00 0.01 -0.01 0.05 -0.06 0.05 -0.01 -0.02 0.01 46 6 -0.01 0.00 0.00 0.08 -0.01 0.08 0.00 0.00 -0.01 47 1 -0.02 -0.01 -0.02 0.06 0.04 0.07 0.02 0.01 0.04 48 1 -0.01 0.00 -0.02 0.13 0.06 0.11 0.01 0.04 0.03 49 1 -0.01 0.00 -0.02 0.05 -0.05 0.05 -0.01 -0.02 0.01 50 1 -0.02 0.00 0.00 0.09 -0.03 0.07 0.04 0.02 -0.03 51 1 -0.02 0.00 -0.01 -0.07 -0.03 -0.09 0.00 0.00 -0.03 52 8 0.00 -0.01 -0.02 -0.01 0.08 0.04 -0.01 0.05 0.03 53 8 -0.03 0.01 0.01 -0.08 0.00 -0.01 0.00 -0.02 0.01 54 8 0.01 -0.01 0.00 0.06 -0.05 -0.04 0.04 -0.05 -0.01 55 1 -0.01 0.02 -0.01 -0.14 0.63 -0.19 -0.20 0.65 -0.12 56 8 0.01 0.01 0.01 -0.08 -0.01 -0.07 -0.01 -0.03 -0.01 57 1 0.00 0.00 -0.04 -0.13 -0.05 0.09 -0.01 -0.03 0.00 58 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 59 8 0.00 0.01 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 60 8 0.01 -0.02 0.01 -0.01 0.03 -0.01 -0.01 0.01 -0.01 61 6 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 62 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 63 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 64 1 -0.01 0.01 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 65 6 0.00 0.01 0.02 -0.02 0.01 -0.03 0.01 0.00 0.01 66 6 0.02 -0.03 0.01 0.02 -0.01 0.03 0.00 0.00 0.00 67 6 0.03 0.03 -0.07 0.05 -0.01 -0.05 0.00 0.00 0.00 68 6 0.04 0.05 -0.06 0.02 0.00 -0.07 0.00 0.00 0.00 69 6 0.01 0.05 0.01 -0.03 0.01 -0.03 0.00 0.00 0.01 70 1 -0.01 0.00 0.02 -0.05 0.00 -0.03 0.02 -0.01 0.01 71 1 0.09 0.03 -0.07 0.12 0.00 -0.04 0.00 0.00 0.00 72 1 0.12 0.11 -0.06 0.09 0.03 -0.06 -0.01 0.00 0.00 73 1 0.00 0.10 0.03 -0.04 0.05 0.01 0.01 -0.01 0.01 74 1 0.03 -0.03 0.05 0.04 -0.03 0.05 0.00 0.00 0.00 75 8 0.03 -0.03 0.06 -0.01 0.01 0.01 0.00 0.00 0.00 76 8 0.00 -0.10 0.04 0.02 -0.01 0.03 0.00 0.00 0.00 77 1 0.21 0.34 -0.08 0.03 0.01 0.03 0.00 0.00 0.00 78 8 -0.12 0.04 -0.01 -0.04 -0.02 0.01 0.00 0.00 0.00 79 1 0.80 -0.05 -0.10 0.22 -0.07 -0.01 -0.03 0.00 0.00 80 8 -0.05 0.00 0.02 -0.05 -0.02 0.01 0.00 0.00 -0.01 81 1 -0.11 0.01 0.00 -0.09 0.03 -0.01 0.01 0.03 -0.01 82 6 0.00 0.00 0.01 0.02 0.01 -0.01 0.00 0.00 0.00 83 8 0.01 -0.01 0.00 0.02 -0.02 0.01 0.00 0.00 0.00 84 8 0.01 -0.01 0.00 0.00 0.03 0.01 0.00 -0.01 0.00 85 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 86 1 0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 87 1 0.00 -0.01 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 88 1 0.00 -0.01 0.00 0.01 -0.03 0.00 0.00 0.01 0.00 89 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 90 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 91 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 92 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 -0.01 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 -- 485.9564 488.1306 503.7196 Red. masses -- 1.6513 5.0325 4.7890 Frc consts -- 0.2298 0.7065 0.7159 IR Inten -- 91.4881 15.5960 9.4922 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.01 -0.03 0.02 0.00 0.00 -0.02 2 6 0.01 0.01 -0.01 0.00 0.01 -0.04 0.01 0.02 0.07 3 6 0.02 -0.01 0.00 0.04 -0.02 -0.01 -0.02 0.01 0.04 4 6 0.00 0.02 0.01 0.02 0.04 0.02 -0.04 -0.06 0.01 5 6 -0.01 0.00 0.02 0.00 0.00 0.05 -0.04 0.02 -0.03 6 1 0.03 -0.03 0.01 0.03 -0.06 0.03 0.02 0.05 -0.02 7 1 -0.01 0.03 -0.01 0.00 0.07 -0.02 -0.03 -0.12 0.03 8 1 -0.01 0.00 0.02 0.00 -0.01 0.05 -0.03 0.07 -0.02 9 1 0.02 0.02 -0.03 0.02 0.03 -0.07 0.01 0.01 0.08 10 8 0.00 0.00 0.01 -0.02 -0.01 0.01 0.05 0.04 0.00 11 8 -0.03 0.00 -0.02 -0.02 0.02 -0.04 -0.05 -0.02 0.05 12 8 0.01 -0.03 0.01 0.02 -0.06 0.02 -0.01 0.05 -0.03 13 1 0.04 0.00 0.02 0.06 0.01 0.06 -0.02 -0.04 -0.08 14 8 -0.01 0.03 -0.01 -0.02 0.06 -0.02 0.01 -0.07 0.00 15 1 0.00 0.01 -0.03 -0.01 0.02 -0.05 0.02 -0.06 0.01 16 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.03 18 8 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.02 0.02 0.01 19 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.01 21 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.05 -0.01 0.00 22 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.02 0.03 23 6 0.02 0.01 -0.01 -0.01 0.02 0.00 0.08 -0.03 -0.02 24 6 0.00 0.00 0.00 -0.02 0.02 -0.01 0.08 -0.04 0.04 25 6 0.00 -0.01 0.02 0.03 -0.03 0.04 -0.04 0.05 -0.08 26 6 0.00 -0.01 0.03 0.04 -0.04 0.06 -0.10 0.05 -0.11 27 6 0.01 0.00 0.00 0.02 -0.02 -0.02 -0.06 0.05 0.03 28 1 0.02 -0.01 -0.01 -0.02 0.04 0.01 0.10 -0.11 -0.06 29 1 0.04 -0.02 0.03 0.12 -0.03 0.07 -0.19 0.05 -0.13 30 1 0.03 -0.01 0.04 0.09 -0.04 0.07 -0.22 0.06 -0.14 31 1 0.03 -0.01 -0.02 0.05 -0.08 -0.07 -0.08 0.22 0.10 32 1 0.00 0.01 -0.01 -0.01 0.01 0.00 0.06 0.00 0.01 33 8 0.02 0.01 0.00 -0.02 0.05 0.02 0.10 -0.10 -0.06 34 8 0.00 -0.02 -0.01 -0.03 0.02 -0.05 0.11 0.02 0.12 35 8 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.04 -0.01 0.03 36 1 0.01 0.03 -0.04 -0.06 -0.13 -0.05 -0.06 -0.06 0.14 37 8 0.00 0.00 -0.01 -0.01 0.02 -0.02 -0.02 -0.06 0.01 38 1 0.01 0.00 0.01 -0.02 -0.01 0.03 0.05 -0.03 0.01 39 6 0.00 0.01 -0.01 0.01 -0.01 0.01 0.00 0.03 -0.05 40 8 -0.01 0.00 0.01 0.02 -0.01 -0.01 -0.04 0.02 0.03 41 8 0.00 -0.01 0.00 0.01 0.01 0.01 -0.04 -0.02 -0.01 42 6 0.00 0.01 -0.01 -0.02 0.01 0.04 0.09 0.03 0.00 43 6 0.01 -0.03 0.02 0.03 0.10 -0.07 -0.03 -0.04 -0.02 44 6 -0.04 -0.01 0.01 0.01 0.06 -0.14 -0.07 -0.03 -0.09 45 6 0.00 0.07 -0.01 -0.11 -0.14 -0.09 -0.05 -0.03 -0.11 46 6 -0.02 0.03 -0.02 -0.05 -0.03 -0.04 0.03 0.04 0.02 47 1 -0.01 -0.01 -0.01 0.01 0.01 0.09 0.12 0.01 0.03 48 1 -0.10 -0.04 -0.01 -0.03 0.12 -0.05 -0.11 -0.07 -0.12 49 1 0.01 0.09 -0.01 -0.19 -0.22 -0.11 -0.11 -0.06 -0.13 50 1 -0.01 0.04 -0.02 -0.04 0.11 -0.06 -0.09 0.15 0.08 51 1 0.02 -0.02 0.04 0.03 0.05 -0.09 -0.01 -0.03 0.01 52 8 0.01 -0.04 0.00 -0.03 0.16 0.04 0.01 -0.01 0.02 53 8 0.02 0.00 -0.01 0.05 -0.07 0.04 0.00 0.03 -0.04 54 8 -0.05 -0.08 0.00 0.17 -0.01 0.03 -0.02 0.02 0.03 55 1 -0.33 0.85 -0.19 -0.12 0.44 0.12 -0.07 -0.08 0.14 56 8 0.09 0.05 0.04 -0.12 -0.18 0.01 0.02 -0.05 0.04 57 1 0.10 0.07 -0.11 -0.09 -0.17 0.08 0.08 -0.01 0.08 58 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.05 0.02 -0.02 59 8 0.00 -0.01 0.00 0.01 0.00 0.01 -0.02 -0.01 -0.01 60 8 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.04 0.02 0.00 61 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 62 1 0.01 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 63 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 -0.01 64 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 65 6 0.00 -0.01 0.02 0.05 -0.02 0.07 0.01 -0.02 0.04 66 6 -0.01 0.00 -0.01 -0.02 0.00 -0.04 -0.03 -0.02 -0.06 67 6 -0.01 0.01 0.01 -0.06 0.05 0.04 -0.06 0.06 0.05 68 6 0.00 0.00 0.02 -0.02 0.02 0.07 -0.01 0.01 0.09 69 6 0.02 -0.01 0.01 0.05 -0.01 0.07 0.04 -0.01 0.00 70 1 0.00 0.00 0.02 0.09 -0.02 0.08 -0.04 -0.01 0.03 71 1 -0.04 0.01 0.01 -0.15 0.05 0.03 -0.19 0.07 0.03 72 1 -0.02 -0.02 0.02 -0.10 0.02 0.05 -0.08 -0.04 0.09 73 1 0.01 -0.02 -0.02 0.06 -0.04 0.06 0.04 -0.03 -0.02 74 1 -0.02 -0.01 -0.02 -0.04 0.04 -0.07 -0.05 -0.01 -0.10 75 8 -0.01 -0.01 0.00 0.07 -0.03 0.04 0.03 -0.04 0.08 76 8 0.00 -0.01 -0.01 -0.03 -0.05 -0.05 -0.03 -0.08 -0.06 77 1 0.01 0.03 -0.02 0.06 0.14 -0.09 0.10 0.21 -0.14 78 8 0.01 0.01 0.00 0.01 0.07 -0.02 0.01 0.09 -0.02 79 1 -0.07 0.03 0.00 -0.04 0.12 -0.02 -0.04 0.15 -0.03 80 8 0.02 0.01 0.00 0.05 -0.01 -0.03 0.09 -0.01 0.00 81 1 0.01 -0.03 0.01 0.19 0.11 -0.02 0.11 -0.18 0.03 82 6 0.00 0.00 0.01 -0.03 -0.02 0.02 0.00 0.00 0.02 83 8 0.00 0.00 0.00 -0.02 0.03 -0.02 0.00 0.01 -0.01 84 8 0.00 0.00 -0.01 -0.01 -0.05 -0.02 0.00 0.01 -0.01 85 6 0.00 0.00 0.00 -0.02 0.04 0.00 -0.01 0.02 0.00 86 1 -0.01 0.00 0.00 -0.02 0.03 0.01 -0.01 0.01 0.00 87 1 0.00 0.00 0.00 -0.02 0.04 0.01 -0.01 0.01 0.01 88 1 -0.01 0.01 0.01 -0.02 0.05 0.01 -0.01 0.03 0.00 89 6 0.00 0.01 0.00 0.01 -0.02 -0.01 -0.04 0.06 0.03 90 1 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.03 0.06 0.01 91 1 0.00 0.01 0.00 0.01 -0.02 -0.01 -0.03 0.06 0.02 92 1 -0.01 0.01 0.01 0.01 -0.03 -0.01 -0.05 0.09 0.04 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 530.0713 537.3288 548.5943 Red. masses -- 4.4328 4.8038 5.0185 Frc consts -- 0.7338 0.8172 0.8899 IR Inten -- 6.1875 16.9365 17.3504 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 0.01 -0.01 0.03 0.00 -0.04 2 6 -0.01 -0.03 -0.03 -0.02 -0.09 -0.05 -0.02 -0.10 -0.01 3 6 -0.01 -0.01 -0.04 -0.02 -0.03 -0.11 -0.04 -0.04 -0.09 4 6 0.02 0.04 -0.03 0.02 0.12 -0.09 -0.01 0.11 -0.08 5 6 0.03 -0.02 -0.02 0.08 -0.06 -0.09 0.07 -0.05 -0.13 6 1 -0.03 -0.01 -0.02 -0.07 -0.03 -0.06 -0.08 -0.03 -0.07 7 1 0.02 0.08 -0.02 0.03 0.23 -0.06 0.01 0.19 -0.04 8 1 0.04 -0.08 -0.04 0.10 -0.22 -0.13 0.12 -0.22 -0.17 9 1 -0.01 -0.03 -0.03 -0.02 -0.08 -0.06 -0.01 -0.09 -0.01 10 8 -0.03 -0.02 -0.01 -0.07 -0.04 -0.03 -0.05 -0.02 -0.04 11 8 0.05 0.02 0.01 0.06 0.01 0.05 0.00 -0.02 0.09 12 8 0.01 -0.02 0.02 0.03 -0.07 0.04 0.04 -0.07 0.04 13 1 -0.03 0.02 0.05 -0.10 0.04 0.13 -0.13 -0.01 0.09 14 8 0.00 0.05 0.01 0.02 0.14 0.03 0.02 0.14 0.03 15 1 -0.02 0.06 0.03 -0.05 0.18 0.07 -0.05 0.18 0.07 16 6 -0.01 0.01 0.01 -0.02 0.01 0.05 -0.01 0.00 0.06 17 8 0.01 0.01 0.03 0.05 0.03 0.08 0.05 0.04 0.09 18 8 -0.02 -0.01 -0.01 -0.06 -0.04 -0.03 -0.06 -0.03 -0.03 19 6 -0.01 0.00 0.00 -0.02 0.01 0.01 -0.02 0.01 0.01 20 1 -0.01 0.00 0.00 -0.05 0.00 -0.01 -0.05 0.01 -0.01 21 1 -0.03 0.01 0.00 -0.10 0.02 0.01 -0.11 0.03 0.02 22 1 0.01 -0.01 -0.02 0.04 -0.03 -0.06 0.04 -0.03 -0.06 23 6 -0.07 -0.03 0.04 -0.08 -0.03 0.06 0.07 -0.03 0.01 24 6 0.02 0.03 -0.01 0.00 0.03 -0.03 0.07 -0.03 0.02 25 6 0.02 0.03 -0.01 0.01 0.03 -0.01 -0.01 0.03 -0.06 26 6 0.01 0.00 -0.02 0.01 0.01 0.02 -0.09 0.05 -0.04 27 6 -0.02 -0.03 -0.01 -0.02 -0.03 0.05 -0.04 0.04 0.11 28 1 -0.09 0.04 0.08 -0.13 0.01 0.08 0.04 -0.14 -0.04 29 1 0.02 0.04 0.01 0.04 0.05 0.01 -0.10 0.02 -0.09 30 1 0.00 0.00 -0.02 -0.01 0.06 0.02 -0.19 0.11 -0.06 31 1 -0.04 -0.06 -0.01 -0.04 -0.06 0.05 -0.05 0.18 0.16 32 1 0.01 0.01 -0.01 -0.02 0.03 -0.04 0.05 -0.02 0.01 33 8 -0.05 0.02 0.00 -0.03 0.04 -0.02 0.08 -0.07 -0.03 34 8 0.02 -0.01 0.04 -0.01 -0.11 0.04 0.07 0.09 0.03 35 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.05 -0.01 0.03 36 1 0.08 0.12 -0.01 -0.04 -0.06 0.01 0.00 -0.01 0.11 37 8 0.00 0.02 0.00 0.00 0.03 0.00 -0.02 -0.05 0.00 38 1 -0.04 0.01 -0.01 -0.01 0.02 0.00 0.07 -0.01 0.02 39 6 -0.03 -0.04 0.05 -0.04 -0.04 0.05 0.01 0.03 -0.05 40 8 0.02 0.01 -0.03 0.01 0.01 -0.03 -0.04 0.01 0.02 41 8 0.02 0.02 -0.01 0.02 0.01 -0.02 -0.02 -0.03 -0.01 42 6 -0.07 -0.02 -0.03 0.12 0.06 0.07 -0.08 -0.05 -0.07 43 6 -0.08 0.02 -0.04 -0.01 -0.09 0.02 0.03 0.07 -0.01 44 6 0.04 0.00 0.08 -0.04 -0.07 -0.06 -0.01 0.06 0.00 45 6 0.12 0.02 0.09 -0.05 -0.01 -0.06 0.00 0.01 -0.02 46 6 0.06 -0.06 0.05 0.03 0.07 0.06 -0.04 -0.05 -0.05 47 1 -0.09 0.04 -0.07 0.14 -0.01 0.12 -0.08 0.01 -0.10 48 1 0.10 0.05 0.14 -0.06 -0.12 -0.12 -0.04 0.07 0.02 49 1 0.17 0.05 0.10 -0.11 -0.02 -0.10 0.02 -0.02 0.00 50 1 0.06 -0.21 0.06 0.03 0.22 0.05 -0.12 -0.12 -0.01 51 1 -0.11 0.02 -0.07 -0.01 -0.09 0.02 0.05 0.08 0.02 52 8 -0.04 0.00 -0.06 0.10 0.01 0.09 -0.09 -0.02 -0.07 53 8 -0.07 -0.08 -0.05 -0.04 0.10 -0.04 0.07 -0.05 0.05 54 8 -0.03 -0.01 -0.04 -0.02 0.02 0.03 0.01 -0.02 0.00 55 1 0.09 -0.10 -0.12 -0.03 -0.12 0.12 -0.04 0.13 -0.03 56 8 0.01 0.11 -0.04 0.02 -0.04 0.04 -0.01 0.01 -0.01 57 1 -0.12 0.03 -0.07 0.09 0.00 0.08 -0.04 0.00 -0.04 58 6 -0.06 -0.02 0.04 0.08 0.03 -0.07 -0.05 -0.02 0.05 59 8 0.03 0.02 0.02 -0.03 -0.05 -0.04 0.02 0.04 0.03 60 8 0.05 -0.04 0.02 -0.08 0.07 -0.03 0.05 -0.05 0.03 61 6 0.00 0.01 0.00 0.01 -0.03 0.00 -0.01 0.03 0.00 62 1 -0.01 0.01 0.00 0.02 -0.03 0.00 -0.02 0.02 0.00 63 1 0.00 -0.03 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 64 1 -0.03 0.02 -0.01 0.05 -0.05 0.01 -0.03 0.04 -0.01 65 6 -0.01 -0.04 -0.02 -0.02 0.00 -0.04 0.03 0.02 0.07 66 6 -0.05 -0.01 -0.07 0.00 -0.01 0.00 0.02 0.01 0.02 67 6 -0.08 0.09 0.06 0.00 0.00 0.00 0.02 -0.02 -0.01 68 6 0.00 -0.05 0.08 0.00 0.02 0.02 0.00 0.01 -0.03 69 6 0.03 -0.07 -0.07 -0.01 0.02 -0.02 0.02 0.01 0.06 70 1 -0.14 -0.05 -0.04 -0.06 -0.02 -0.04 0.12 0.07 0.08 71 1 -0.21 0.11 0.04 -0.02 0.00 0.00 0.07 -0.04 0.00 72 1 -0.10 -0.19 0.09 0.01 0.02 0.02 0.01 0.06 -0.04 73 1 0.04 -0.06 -0.03 -0.02 0.02 -0.03 0.01 0.00 0.04 74 1 -0.07 -0.01 -0.13 0.01 -0.02 0.00 0.02 0.03 0.04 75 8 0.03 -0.04 0.12 -0.01 -0.01 0.02 0.00 0.02 -0.07 76 8 -0.03 -0.10 -0.08 0.00 -0.01 -0.01 0.01 0.04 0.03 77 1 0.13 0.22 -0.18 0.01 0.02 -0.01 -0.05 -0.08 0.07 78 8 0.04 0.14 -0.03 -0.01 0.00 0.00 0.00 -0.04 0.01 79 1 0.01 0.22 -0.03 -0.02 -0.01 0.00 0.01 -0.06 0.01 80 8 0.11 -0.03 0.00 0.01 0.00 0.01 -0.05 0.01 -0.01 81 1 0.30 0.19 0.02 -0.16 -0.41 0.03 0.07 0.33 -0.03 82 6 0.01 0.01 0.00 0.02 0.01 -0.02 -0.03 -0.01 0.04 83 8 0.01 0.02 0.01 0.01 0.00 0.01 -0.02 0.00 -0.02 84 8 -0.01 0.04 0.00 0.00 0.02 0.02 0.01 -0.04 -0.02 85 6 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 86 1 -0.02 0.03 0.00 0.00 0.01 -0.01 0.01 -0.03 0.01 87 1 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 0.02 0.01 88 1 -0.01 0.03 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 89 6 0.01 -0.02 -0.01 0.01 -0.02 -0.01 -0.02 0.04 0.02 90 1 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.03 0.01 91 1 0.00 -0.03 0.00 0.00 -0.02 0.01 -0.02 0.05 0.01 92 1 0.02 -0.05 -0.02 0.02 -0.05 -0.02 -0.03 0.06 0.03 93 19 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 89 90 A A A Frequencies -- 563.8812 591.2047 607.7544 Red. masses -- 6.5328 1.4800 5.4417 Frc consts -- 1.2238 0.3048 1.1842 IR Inten -- 3.9290 201.9084 10.4639 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.05 0.02 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 -0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.05 -0.06 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.05 0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.05 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.01 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.03 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.05 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.16 0.14 -0.15 0.00 0.00 0.00 -0.01 0.02 -0.01 24 6 -0.16 -0.09 -0.03 -0.02 0.00 0.00 -0.04 0.01 0.00 25 6 -0.06 -0.12 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 26 6 -0.02 0.01 0.11 0.01 0.00 0.01 0.01 -0.01 0.01 27 6 0.06 0.10 0.12 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.18 -0.11 -0.27 -0.01 0.01 0.00 -0.02 0.02 -0.02 29 1 -0.02 -0.17 0.00 0.01 0.00 0.00 0.02 -0.01 0.01 30 1 0.01 0.07 0.14 0.01 0.00 0.01 0.02 0.00 0.02 31 1 0.09 0.11 0.10 0.00 -0.01 0.00 0.00 -0.03 -0.01 32 1 -0.14 -0.12 -0.02 -0.03 0.01 -0.01 -0.07 0.01 -0.01 33 8 0.03 -0.02 0.07 0.00 0.01 0.00 -0.02 0.02 0.00 34 8 -0.16 0.08 -0.15 -0.02 -0.03 0.02 -0.03 -0.05 0.05 35 8 0.04 0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 36 1 0.05 0.04 0.02 0.01 0.01 -0.01 0.02 0.01 -0.01 37 8 0.03 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.18 0.01 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 39 6 0.14 0.18 -0.18 0.00 0.00 0.00 0.01 0.01 0.00 40 8 -0.05 -0.06 0.07 0.00 0.00 0.00 0.00 -0.01 0.00 41 8 -0.05 -0.06 0.07 0.00 0.00 0.00 0.00 0.00 0.01 42 6 0.04 0.03 0.04 0.09 -0.03 -0.01 0.14 -0.02 -0.10 43 6 -0.02 -0.03 0.00 -0.01 -0.01 0.01 -0.03 0.03 -0.04 44 6 0.07 -0.02 0.06 0.00 -0.01 0.00 0.02 0.03 0.02 45 6 0.02 0.00 0.11 -0.01 0.01 0.00 0.00 0.01 0.05 46 6 0.01 0.04 0.01 -0.01 0.01 0.01 -0.01 0.00 0.02 47 1 0.05 -0.02 0.06 0.09 -0.11 0.02 0.16 -0.17 -0.02 48 1 0.15 0.01 0.08 0.01 -0.02 -0.03 0.05 0.07 0.07 49 1 0.04 0.05 0.11 -0.03 0.02 -0.01 0.01 0.04 0.05 50 1 0.18 0.01 -0.08 -0.02 0.02 0.02 -0.04 -0.07 0.04 51 1 -0.06 -0.06 -0.05 0.00 -0.02 0.02 -0.04 0.03 -0.05 52 8 0.04 0.02 0.04 -0.02 -0.04 0.00 -0.08 -0.02 -0.06 53 8 -0.07 0.00 -0.02 -0.02 0.02 0.02 -0.02 -0.01 -0.02 54 8 0.03 0.01 -0.02 0.01 0.00 -0.01 0.02 -0.01 -0.02 55 1 0.11 -0.09 -0.05 0.00 0.00 0.00 0.02 0.07 -0.05 56 8 -0.02 -0.03 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 57 1 0.00 -0.02 0.06 0.02 0.01 0.01 -0.01 0.00 0.00 58 6 0.04 0.01 -0.02 0.10 0.01 -0.03 0.20 0.05 -0.02 59 8 -0.01 -0.02 -0.01 -0.04 0.00 -0.01 -0.07 0.01 0.03 60 8 -0.03 0.02 -0.01 -0.04 0.01 0.01 -0.05 -0.03 0.05 61 6 0.00 -0.01 0.00 -0.01 0.03 0.00 -0.01 0.05 -0.01 62 1 0.00 -0.01 0.00 0.01 0.02 0.01 0.03 0.00 0.00 63 1 0.00 0.01 0.00 -0.01 0.08 -0.01 -0.01 0.10 -0.03 64 1 0.02 -0.02 0.01 0.02 0.01 0.01 0.02 0.05 -0.02 65 6 -0.03 -0.03 -0.09 0.00 -0.01 0.01 0.02 0.11 0.11 66 6 -0.02 -0.01 -0.02 0.01 -0.02 0.01 -0.07 0.19 -0.07 67 6 -0.02 0.03 0.01 0.01 0.01 0.01 -0.05 -0.03 -0.11 68 6 0.01 -0.02 0.02 0.00 -0.01 -0.01 0.04 -0.08 -0.03 69 6 -0.02 -0.02 -0.06 0.00 0.00 0.00 0.02 -0.04 0.00 70 1 -0.13 -0.10 -0.09 0.02 0.01 0.01 -0.03 0.23 0.07 71 1 -0.06 0.05 0.00 0.03 0.01 0.01 -0.04 -0.02 -0.11 72 1 -0.01 -0.09 0.03 -0.03 0.00 -0.02 0.13 -0.08 -0.01 73 1 -0.02 0.00 -0.03 0.00 0.01 0.02 0.03 -0.06 0.01 74 1 -0.03 -0.02 -0.04 0.02 -0.03 0.01 -0.13 0.34 -0.10 75 8 0.00 -0.01 0.07 0.01 -0.02 -0.01 0.02 0.22 0.07 76 8 0.00 -0.04 -0.03 0.00 0.01 0.00 0.02 -0.12 0.02 77 1 0.06 0.07 -0.08 -0.02 0.02 0.03 0.16 -0.15 -0.24 78 8 0.01 0.05 -0.01 0.00 0.02 0.00 0.06 -0.09 0.02 79 1 0.00 0.06 -0.01 0.02 0.03 0.00 -0.01 -0.23 0.05 80 8 0.04 -0.01 0.01 -0.03 -0.05 -0.02 0.08 0.01 0.04 81 1 0.02 -0.11 0.02 0.43 0.86 -0.06 -0.12 -0.28 0.04 82 6 0.03 0.01 -0.06 0.00 0.00 0.01 -0.07 -0.01 0.11 83 8 0.02 0.00 0.03 0.00 0.00 0.00 -0.08 -0.02 -0.06 84 8 -0.01 0.04 0.03 0.00 0.01 0.00 0.03 -0.11 -0.04 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 86 1 -0.01 0.04 -0.01 0.00 0.00 0.00 0.05 -0.10 0.02 87 1 0.00 -0.02 -0.02 0.00 0.00 0.00 0.02 0.09 0.03 88 1 0.00 -0.01 -0.01 0.00 0.01 0.00 0.04 -0.03 0.02 89 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 90 1 0.04 -0.03 -0.07 0.00 0.00 0.00 0.01 -0.01 -0.01 91 1 0.02 0.03 -0.04 0.00 0.00 0.00 0.01 -0.01 -0.01 92 1 -0.03 0.11 0.03 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 91 92 93 A A A Frequencies -- 609.9021 612.6735 615.9048 Red. masses -- 6.0560 3.4714 5.4952 Frc consts -- 1.3273 0.7677 1.2282 IR Inten -- 32.0404 8.8220 14.6596 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.15 -0.19 -0.01 0.00 0.00 -0.01 0.01 0.00 2 6 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.02 -0.02 0.01 3 6 -0.10 -0.13 0.15 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.14 -0.08 0.20 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 -0.06 0.12 -0.10 0.00 0.00 0.00 0.00 -0.01 -0.01 6 1 -0.13 -0.16 0.20 0.00 0.00 0.00 0.00 0.01 0.00 7 1 -0.08 -0.24 0.31 0.00 0.01 -0.01 -0.01 0.00 0.01 8 1 0.14 0.29 -0.08 0.00 -0.01 0.00 0.02 -0.03 -0.01 9 1 0.03 0.02 -0.02 0.00 0.00 0.00 0.01 -0.02 0.02 10 8 0.03 0.17 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.08 0.08 0.02 0.00 0.00 0.00 0.01 -0.02 0.00 12 8 0.07 -0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 13 1 0.08 -0.19 -0.13 0.00 0.00 0.00 -0.02 0.00 0.00 14 8 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.01 -0.20 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.18 0.13 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 0.09 0.10 0.12 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 -0.12 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 19 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 20 1 -0.07 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 21 1 -0.17 0.03 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 0.08 -0.04 -0.11 0.00 0.00 0.00 0.01 0.00 -0.01 23 6 -0.02 0.00 -0.02 0.01 -0.02 0.01 -0.03 0.07 -0.09 24 6 0.00 0.01 0.01 0.03 -0.01 0.00 -0.01 -0.01 0.00 25 6 0.00 0.01 0.01 0.00 0.01 0.00 0.01 -0.02 0.02 26 6 0.04 -0.02 -0.04 -0.01 0.01 -0.01 0.00 0.00 0.03 27 6 0.02 -0.02 -0.08 0.00 0.00 0.00 -0.04 0.02 -0.02 28 1 0.02 0.08 0.02 0.01 -0.02 0.01 0.00 0.02 -0.11 29 1 0.00 0.01 0.01 -0.02 0.01 0.00 0.05 -0.03 0.02 30 1 0.06 -0.08 -0.04 -0.01 0.00 -0.01 0.02 -0.02 0.04 31 1 -0.01 -0.07 -0.06 0.01 0.03 0.01 -0.07 -0.05 -0.02 32 1 0.01 0.02 0.02 0.05 -0.01 0.01 0.01 -0.04 0.02 33 8 -0.02 0.00 0.01 0.01 -0.01 0.00 -0.06 0.02 0.03 34 8 0.01 -0.01 0.00 0.02 0.04 -0.04 0.01 0.01 0.01 35 8 -0.02 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 36 1 0.00 0.01 -0.04 -0.02 -0.01 0.01 0.06 0.06 -0.03 37 8 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 38 1 -0.06 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.00 39 6 -0.02 -0.03 0.04 -0.01 -0.01 0.00 0.06 0.07 -0.05 40 8 0.02 0.01 0.00 0.00 0.01 0.00 0.01 -0.03 0.03 41 8 0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 0.05 42 6 0.00 0.00 0.01 -0.10 0.02 0.11 -0.06 0.05 0.10 43 6 0.00 0.00 0.00 0.01 -0.04 0.04 -0.07 -0.06 -0.02 44 6 0.00 0.00 0.00 -0.02 -0.04 -0.03 -0.01 -0.09 -0.02 45 6 0.00 0.00 -0.01 -0.01 -0.01 -0.06 0.07 -0.04 -0.05 46 6 0.00 0.00 0.00 0.01 0.01 -0.02 0.08 0.01 0.04 47 1 0.00 0.01 0.00 -0.13 0.13 0.03 -0.08 0.16 0.04 48 1 0.00 -0.01 0.00 -0.04 -0.09 -0.09 0.00 -0.09 -0.03 49 1 0.00 -0.01 -0.01 -0.02 -0.03 -0.06 0.03 -0.05 -0.07 50 1 0.00 0.01 0.00 0.04 0.09 -0.04 0.11 0.06 0.02 51 1 0.00 0.00 0.00 0.02 -0.05 0.05 -0.08 -0.05 -0.02 52 8 0.01 0.00 0.00 0.09 0.00 0.06 0.08 0.03 0.04 53 8 0.00 0.00 0.00 -0.01 0.07 0.02 -0.06 0.07 -0.09 54 8 0.00 0.00 0.00 -0.02 0.00 0.01 -0.05 0.01 0.01 55 1 0.00 0.00 0.00 -0.02 -0.04 0.04 -0.04 -0.08 0.04 56 8 0.00 0.00 0.00 0.02 0.00 0.02 0.03 0.04 0.02 57 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 -0.01 0.00 58 6 -0.01 0.00 0.00 -0.16 -0.05 0.01 -0.14 -0.03 0.01 59 8 0.00 0.00 0.00 0.05 -0.01 -0.03 0.05 -0.01 -0.02 60 8 0.00 0.00 0.00 0.04 0.04 -0.05 0.03 0.03 -0.04 61 6 0.00 0.00 0.00 0.01 -0.04 0.01 0.01 -0.04 0.01 62 1 0.00 0.00 0.00 -0.02 0.01 0.00 -0.02 -0.01 0.00 63 1 0.00 0.00 0.00 0.01 -0.07 0.03 0.01 -0.08 0.02 64 1 0.00 0.00 0.00 -0.01 -0.05 0.02 -0.01 -0.04 0.01 65 6 0.00 0.00 0.00 -0.01 0.02 -0.03 0.02 0.11 0.16 66 6 0.00 0.01 0.00 -0.09 0.10 -0.05 0.08 0.01 0.01 67 6 0.00 0.00 0.00 -0.04 -0.02 -0.10 0.02 0.00 0.05 68 6 0.00 0.00 0.00 0.05 -0.02 -0.03 -0.04 -0.04 -0.01 69 6 0.00 0.00 0.00 0.00 0.02 0.02 0.02 -0.03 -0.05 70 1 0.00 0.00 0.00 -0.06 -0.13 -0.01 0.05 0.54 0.08 71 1 0.00 0.00 0.00 0.00 -0.02 -0.09 0.00 -0.01 0.05 72 1 0.01 0.00 0.00 0.13 0.03 -0.02 -0.10 -0.10 -0.01 73 1 0.00 0.00 0.00 -0.01 0.06 0.03 0.04 -0.08 -0.05 74 1 -0.01 0.01 0.00 -0.12 0.18 -0.09 0.09 0.05 0.04 75 8 0.00 0.01 0.00 -0.03 0.15 0.08 0.08 -0.02 -0.08 76 8 0.00 0.00 0.00 0.02 -0.09 0.01 -0.02 0.02 -0.01 77 1 0.01 -0.01 -0.01 0.15 -0.10 -0.20 -0.10 0.02 0.11 78 8 0.00 0.00 0.00 0.03 -0.07 0.02 0.00 0.02 -0.01 79 1 0.00 -0.01 0.00 -0.04 -0.19 0.05 0.08 0.08 -0.02 80 8 0.00 0.00 0.00 0.04 -0.06 0.01 -0.03 -0.01 -0.01 81 1 0.01 0.00 0.00 0.37 0.60 -0.02 0.09 0.22 -0.02 82 6 0.00 0.00 0.00 0.01 0.01 -0.10 -0.10 -0.01 0.32 83 8 0.00 0.00 0.00 -0.02 -0.01 0.03 -0.05 -0.02 -0.12 84 8 0.00 0.00 0.00 0.00 -0.03 0.03 0.05 -0.08 -0.11 85 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 86 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.06 -0.16 0.04 87 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.07 0.07 88 1 0.00 0.00 0.00 0.02 -0.04 -0.01 0.02 0.03 0.05 89 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 -0.02 90 1 -0.01 0.01 0.01 -0.01 0.01 0.01 0.02 -0.03 -0.03 91 1 0.00 -0.02 0.00 -0.01 0.01 0.01 0.02 -0.03 -0.04 92 1 0.00 -0.02 -0.01 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 94 95 96 A A A Frequencies -- 628.6911 633.6936 682.5166 Red. masses -- 7.0428 6.9015 5.3534 Frc consts -- 1.6401 1.6329 1.4693 IR Inten -- 32.7320 6.7110 45.1453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.04 -0.06 -0.11 0.00 -0.03 0.00 0.00 0.00 2 6 0.09 -0.01 0.02 0.01 0.06 -0.02 0.00 0.00 0.00 3 6 0.05 0.01 0.08 0.05 0.00 0.04 0.00 0.00 0.00 4 6 -0.11 0.00 0.08 -0.03 0.00 0.05 0.00 0.00 0.00 5 6 0.00 -0.19 -0.05 0.00 -0.08 0.00 0.00 0.00 0.00 6 1 0.11 -0.01 0.05 0.09 -0.04 0.04 0.00 0.00 0.00 7 1 -0.12 0.00 0.07 -0.05 0.02 0.02 0.00 0.00 0.00 8 1 0.22 -0.30 -0.09 0.08 -0.09 0.00 0.00 0.00 0.00 9 1 0.07 -0.02 0.00 -0.01 0.07 -0.07 0.00 0.00 0.00 10 8 0.07 0.00 -0.07 0.04 0.00 -0.04 0.00 0.00 0.00 11 8 0.02 0.00 0.02 -0.03 0.04 -0.03 0.00 0.00 0.00 12 8 -0.02 -0.02 0.01 0.01 -0.03 -0.01 0.00 0.00 0.00 13 1 0.03 -0.03 -0.01 0.08 -0.01 0.00 0.00 0.00 0.00 14 8 0.04 0.12 0.03 0.01 0.06 0.01 0.00 0.00 0.00 15 1 0.01 0.04 -0.03 0.01 0.00 -0.03 0.00 0.00 0.00 16 6 -0.20 -0.01 -0.03 -0.12 -0.02 -0.01 0.00 0.00 0.00 17 8 0.05 0.02 -0.11 0.03 0.01 -0.06 0.00 0.00 0.00 18 8 -0.09 0.04 0.28 -0.06 0.03 0.16 0.00 0.00 0.00 19 6 0.23 -0.06 -0.17 0.13 -0.03 -0.10 0.00 0.00 0.00 20 1 0.21 -0.05 -0.16 0.12 -0.03 -0.09 0.00 0.00 0.00 21 1 0.14 -0.05 -0.15 0.08 -0.03 -0.09 0.00 0.00 0.00 22 1 0.20 -0.07 -0.15 0.11 -0.04 -0.09 0.00 0.00 0.00 23 6 -0.07 0.07 -0.11 0.13 -0.13 0.23 0.00 0.00 0.00 24 6 0.03 0.02 0.04 -0.04 -0.04 -0.07 0.00 0.00 0.00 25 6 0.05 0.00 0.02 -0.09 0.00 -0.03 0.00 0.00 0.00 26 6 -0.01 -0.01 0.02 0.01 0.01 -0.03 0.00 0.00 0.00 27 6 -0.10 0.01 -0.06 0.17 -0.01 0.10 0.00 0.00 0.00 28 1 -0.02 0.03 -0.13 0.05 -0.02 0.28 0.00 0.00 0.00 29 1 0.11 -0.01 0.03 -0.16 0.02 -0.03 0.00 0.00 0.00 30 1 0.02 -0.04 0.02 -0.02 0.06 -0.03 0.00 0.00 0.00 31 1 -0.15 -0.09 -0.05 0.28 0.18 0.06 0.00 0.00 0.00 32 1 0.05 0.00 0.05 -0.07 0.01 -0.09 0.00 0.00 0.00 33 8 -0.08 0.03 0.01 0.15 -0.06 -0.03 0.00 0.00 0.00 34 8 0.05 -0.05 0.06 -0.10 0.08 -0.12 0.00 0.00 0.00 35 8 0.02 -0.03 -0.02 -0.03 0.06 0.04 0.00 0.00 0.00 36 1 0.03 -0.03 -0.04 -0.06 0.03 0.07 0.01 0.01 0.00 37 8 -0.02 -0.01 -0.01 0.04 0.02 0.02 0.00 0.00 0.00 38 1 -0.02 -0.01 0.00 0.03 0.02 0.02 0.00 0.00 0.00 39 6 0.07 0.07 -0.04 -0.15 -0.15 0.10 0.00 0.00 0.00 40 8 0.03 -0.03 0.04 -0.06 0.07 -0.08 0.00 0.00 0.00 41 8 -0.01 0.02 0.06 0.03 -0.04 -0.12 0.00 0.00 0.00 42 6 0.01 -0.02 -0.02 -0.02 0.03 0.03 0.00 0.00 -0.01 43 6 0.02 0.02 0.00 -0.02 -0.03 -0.01 0.02 0.00 -0.03 44 6 -0.02 0.01 -0.01 0.04 -0.01 0.03 0.00 0.00 0.00 45 6 0.01 -0.01 -0.04 -0.03 0.04 0.10 0.00 0.00 0.01 46 6 0.01 -0.03 -0.01 -0.03 0.05 0.01 0.00 -0.01 0.00 47 1 0.02 -0.01 -0.01 -0.03 0.00 0.02 0.01 -0.01 -0.01 48 1 -0.05 0.01 -0.02 0.09 0.00 0.04 -0.01 0.01 0.02 49 1 0.01 -0.04 -0.04 -0.03 0.09 0.08 0.01 0.01 0.01 50 1 -0.06 -0.02 0.03 0.10 0.03 -0.06 -0.01 -0.03 0.00 51 1 0.03 0.04 0.02 -0.04 -0.06 -0.04 0.02 0.02 -0.02 52 8 -0.02 0.00 -0.01 0.03 0.00 0.02 -0.02 0.01 0.00 53 8 0.03 -0.02 0.02 -0.05 0.02 -0.03 0.05 -0.13 0.00 54 8 -0.01 0.00 0.01 0.03 0.01 -0.01 -0.01 0.00 0.01 55 1 -0.03 0.02 0.01 0.05 -0.02 -0.02 -0.02 0.04 0.00 56 8 0.00 0.02 0.01 -0.01 -0.04 -0.02 0.00 0.00 0.00 57 1 -0.03 0.00 -0.02 0.08 0.01 0.03 0.00 0.00 -0.01 58 6 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 59 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 60 8 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 61 6 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 62 1 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 63 1 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 64 1 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 65 6 0.00 -0.03 -0.03 0.00 0.04 0.03 -0.14 0.21 -0.10 66 6 -0.02 -0.01 0.00 0.04 0.01 0.00 0.13 -0.02 -0.03 67 6 0.00 0.00 -0.02 0.01 0.01 0.02 0.02 -0.06 0.14 68 6 0.01 0.02 0.00 -0.02 -0.04 -0.01 0.00 0.17 0.17 69 6 0.00 0.02 0.03 -0.01 -0.03 -0.05 -0.05 0.27 -0.10 70 1 0.01 -0.14 0.00 -0.03 0.20 -0.01 -0.21 0.27 -0.12 71 1 0.00 -0.01 -0.01 -0.01 0.02 0.02 -0.16 -0.18 0.13 72 1 0.03 0.05 0.00 -0.05 -0.09 0.00 -0.12 0.10 0.16 73 1 -0.01 0.03 0.02 0.00 -0.05 -0.03 -0.11 0.38 -0.12 74 1 -0.03 -0.01 -0.01 0.04 0.02 0.01 0.12 0.00 -0.04 75 8 -0.02 0.01 0.01 0.04 -0.01 -0.01 0.01 0.04 0.04 76 8 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.04 -0.04 -0.09 77 1 0.02 -0.01 -0.02 -0.03 0.03 0.03 -0.09 0.14 0.08 78 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.04 -0.11 -0.01 79 1 -0.02 -0.03 0.01 0.03 0.05 -0.01 -0.08 0.01 -0.02 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.11 0.00 81 1 -0.02 -0.05 0.00 -0.01 -0.01 0.00 0.24 -0.03 0.04 82 6 0.02 0.00 -0.08 -0.03 0.00 0.11 -0.01 0.10 -0.04 83 8 0.01 0.00 0.03 -0.02 -0.01 -0.04 -0.04 -0.05 -0.01 84 8 -0.01 0.02 0.03 0.02 -0.02 -0.04 0.09 -0.04 0.02 85 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.03 -0.12 0.00 86 1 -0.01 0.04 -0.01 0.02 -0.06 0.01 0.09 -0.16 0.00 87 1 0.00 -0.02 -0.02 0.01 0.02 0.02 0.06 0.02 0.01 88 1 -0.01 0.00 -0.01 0.01 0.00 0.02 0.09 -0.18 0.01 89 6 0.02 -0.03 -0.02 -0.03 0.05 0.04 0.00 0.00 0.00 90 1 0.01 -0.03 -0.03 -0.03 0.05 0.07 0.00 0.00 0.00 91 1 0.03 -0.05 -0.06 -0.05 0.08 0.11 0.00 0.00 0.00 92 1 0.00 0.01 -0.01 0.01 -0.04 0.01 0.00 0.00 0.00 93 19 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 97 98 99 A A A Frequencies -- 690.6165 702.8838 705.5363 Red. masses -- 5.0593 4.5704 5.0324 Frc consts -- 1.4217 1.3304 1.4759 IR Inten -- 7.6730 21.9863 41.7458 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.02 0.11 -0.13 -0.07 -0.01 0.01 0.00 2 6 0.02 -0.03 -0.04 -0.02 -0.02 -0.06 0.04 -0.05 -0.02 3 6 0.02 0.03 0.00 0.10 0.08 -0.03 -0.01 0.01 0.01 4 6 0.05 0.00 0.01 0.25 0.05 -0.07 -0.02 -0.01 0.02 5 6 0.00 0.04 0.04 0.02 0.14 0.09 0.00 0.00 0.01 6 1 -0.01 0.01 0.04 0.05 0.02 0.07 -0.02 0.02 0.01 7 1 0.05 0.00 -0.01 0.23 0.14 -0.12 -0.02 -0.03 0.02 8 1 -0.05 0.14 0.06 -0.31 0.56 0.21 0.04 -0.03 0.00 9 1 0.02 -0.05 0.02 -0.04 -0.05 -0.01 0.05 -0.05 0.03 10 8 -0.03 0.01 -0.01 -0.13 0.02 -0.02 -0.01 0.01 0.00 11 8 0.05 -0.05 -0.04 0.04 -0.03 0.02 0.04 -0.03 -0.02 12 8 -0.04 0.02 0.01 -0.06 0.04 0.00 -0.02 0.02 0.01 13 1 0.00 0.04 0.01 -0.03 0.10 0.03 -0.01 0.01 0.00 14 8 -0.01 -0.03 -0.01 -0.04 -0.09 -0.02 0.00 -0.01 0.00 15 1 0.01 -0.03 -0.01 -0.01 0.00 0.04 0.01 -0.02 -0.01 16 6 -0.02 -0.03 0.01 -0.11 -0.10 0.04 0.01 0.00 0.00 17 8 0.01 0.01 0.00 0.02 0.03 -0.02 0.00 0.00 0.01 18 8 -0.03 0.00 0.02 -0.13 0.00 0.11 0.01 0.00 -0.01 19 6 0.02 -0.01 -0.02 0.10 -0.03 -0.08 -0.01 0.00 0.01 20 1 0.01 -0.01 -0.02 0.08 -0.02 -0.07 -0.01 0.00 0.01 21 1 0.00 -0.01 -0.01 0.03 -0.03 -0.06 -0.01 0.00 0.01 22 1 0.02 -0.01 -0.02 0.10 -0.03 -0.09 -0.01 0.00 0.00 23 6 0.02 0.20 0.14 -0.03 -0.06 -0.01 -0.01 0.14 0.05 24 6 -0.06 -0.03 -0.02 0.02 0.01 0.00 0.08 -0.01 0.03 25 6 -0.03 -0.08 0.02 0.01 0.04 -0.03 0.05 -0.02 0.04 26 6 -0.06 0.02 0.08 -0.02 0.02 0.01 -0.07 0.03 0.06 27 6 0.10 0.18 0.05 -0.03 -0.05 0.08 -0.03 0.14 -0.05 28 1 0.00 0.36 0.20 -0.08 -0.20 -0.07 0.05 0.27 0.11 29 1 0.03 -0.12 0.01 -0.01 0.05 -0.02 0.13 -0.05 0.04 30 1 -0.04 -0.01 0.08 -0.07 0.10 0.01 -0.03 -0.04 0.06 31 1 0.13 0.27 0.05 -0.03 -0.05 0.08 -0.05 0.19 -0.02 32 1 -0.10 -0.01 -0.05 0.02 -0.01 0.00 0.11 0.00 0.04 33 8 -0.06 0.01 -0.04 -0.01 -0.01 0.01 -0.04 -0.01 -0.03 34 8 -0.01 0.03 0.08 0.01 -0.01 0.00 0.07 -0.06 -0.01 35 8 0.03 -0.01 -0.01 0.01 0.00 0.01 0.04 -0.03 -0.02 36 1 0.14 0.17 -0.01 -0.05 -0.05 0.04 -0.10 -0.25 -0.01 37 8 -0.03 -0.09 -0.02 0.00 0.01 0.00 -0.05 -0.07 -0.02 38 1 0.18 0.00 0.00 0.01 0.02 0.00 0.12 0.00 -0.02 39 6 -0.08 0.04 0.07 0.05 0.03 -0.06 -0.04 0.02 0.05 40 8 -0.11 0.00 -0.11 0.02 -0.01 0.03 -0.06 0.00 -0.06 41 8 0.10 -0.09 -0.04 -0.03 0.01 0.02 0.06 -0.04 -0.02 42 6 0.04 -0.06 0.00 -0.01 0.02 0.00 -0.02 0.07 -0.02 43 6 -0.03 0.03 -0.01 0.01 -0.01 0.00 0.08 -0.02 0.00 44 6 -0.04 -0.03 -0.04 0.00 0.00 0.01 0.01 0.03 0.03 45 6 0.10 -0.10 -0.13 -0.02 0.02 0.02 -0.09 0.08 0.09 46 6 0.06 -0.08 0.03 0.00 0.02 0.00 -0.02 0.08 -0.03 47 1 0.06 -0.04 0.03 -0.01 0.02 -0.02 -0.04 0.11 -0.06 48 1 -0.06 -0.02 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 49 1 0.08 -0.13 -0.13 -0.02 0.03 0.02 -0.07 0.09 0.10 50 1 -0.01 -0.06 0.06 0.00 0.01 0.00 -0.03 0.06 -0.02 51 1 -0.02 0.07 0.02 0.01 -0.01 0.00 0.08 -0.05 -0.01 52 8 -0.01 0.03 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.01 53 8 0.03 -0.01 -0.01 0.00 0.00 0.01 0.01 0.03 0.04 54 8 -0.05 0.00 0.01 0.01 0.00 0.00 0.02 0.01 0.01 55 1 -0.06 -0.01 0.03 0.01 0.01 0.00 0.02 0.03 0.00 56 8 0.03 0.08 0.01 -0.01 -0.02 0.00 -0.03 -0.07 0.00 57 1 -0.17 -0.06 0.01 0.04 0.01 0.00 0.15 0.05 -0.02 58 6 0.01 -0.03 0.01 -0.01 0.01 0.00 -0.04 0.03 -0.01 59 8 -0.01 0.01 -0.02 0.00 0.00 0.01 0.01 0.00 0.03 60 8 0.00 0.02 0.02 0.00 -0.01 -0.01 0.01 -0.03 -0.03 61 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 -0.03 0.01 62 1 -0.02 0.05 0.00 0.00 -0.02 0.00 0.01 -0.06 0.00 63 1 -0.02 0.05 0.00 0.00 -0.02 0.00 0.02 -0.07 0.00 64 1 0.00 0.00 0.02 0.00 0.00 -0.01 -0.01 0.01 -0.03 65 6 0.02 -0.02 0.02 0.00 0.00 0.00 -0.04 0.04 -0.01 66 6 -0.06 -0.02 0.01 0.03 0.01 0.00 0.20 0.06 -0.02 67 6 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.11 0.01 0.02 68 6 0.03 0.06 0.01 -0.01 -0.02 0.00 -0.08 -0.13 0.00 69 6 0.06 0.05 0.02 -0.02 -0.02 0.00 -0.15 -0.13 0.02 70 1 0.06 -0.06 0.03 -0.01 0.00 0.00 -0.07 -0.03 -0.01 71 1 -0.02 -0.03 -0.01 0.01 0.01 0.00 0.08 0.07 0.01 72 1 0.05 0.09 0.01 -0.02 -0.02 0.00 -0.12 -0.12 -0.02 73 1 0.03 0.10 0.01 -0.01 -0.04 0.00 -0.10 -0.29 -0.01 74 1 -0.08 0.00 -0.02 0.04 0.00 0.01 0.27 -0.03 0.07 75 8 -0.02 -0.02 -0.02 0.00 0.01 0.01 0.01 0.07 0.05 76 8 0.01 0.02 0.03 0.00 -0.01 -0.01 -0.03 -0.07 -0.08 77 1 0.02 -0.05 -0.03 -0.01 0.02 0.01 -0.06 0.14 0.09 78 8 -0.01 -0.03 0.00 0.00 0.01 0.00 0.01 0.06 0.00 79 1 -0.03 -0.05 0.01 0.01 0.01 0.00 0.05 0.09 -0.01 80 8 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.05 0.03 -0.02 81 1 0.00 -0.05 0.01 -0.01 0.01 0.00 -0.03 0.08 -0.03 82 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.02 -0.07 83 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 -0.01 0.01 84 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 85 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 86 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 87 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.04 0.00 88 1 -0.01 0.02 0.00 0.00 -0.01 0.00 0.02 -0.04 0.00 89 6 0.02 -0.04 -0.03 0.00 0.01 0.01 0.01 -0.03 -0.02 90 1 0.11 -0.13 -0.04 -0.02 0.02 0.00 0.06 -0.08 -0.03 91 1 0.01 0.11 0.14 0.00 -0.02 -0.04 0.01 0.06 0.08 92 1 0.12 -0.13 -0.05 -0.03 0.04 0.01 0.07 -0.08 -0.03 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 -- 712.8055 728.8012 762.4181 Red. masses -- 5.0848 4.9658 5.6209 Frc consts -- 1.5222 1.5540 1.9250 IR Inten -- 20.3440 21.4838 10.6858 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.07 0.04 2 6 0.02 -0.03 -0.01 0.04 -0.04 -0.02 -0.12 0.08 0.03 3 6 0.00 0.01 0.00 0.01 0.01 0.00 -0.07 -0.05 -0.02 4 6 0.00 0.00 0.01 0.00 0.00 0.01 0.05 0.02 -0.03 5 6 0.00 0.00 0.01 0.00 0.01 0.01 0.03 0.02 -0.03 6 1 -0.01 0.01 0.01 -0.01 0.02 0.01 -0.08 -0.08 0.00 7 1 0.00 -0.01 0.01 0.00 -0.01 0.00 0.09 0.05 0.03 8 1 0.01 0.00 0.01 0.01 0.01 0.01 -0.02 -0.02 -0.04 9 1 0.03 -0.03 0.01 0.04 -0.05 0.01 -0.11 0.09 0.01 10 8 -0.01 0.00 0.00 -0.02 0.01 -0.01 0.06 -0.01 0.05 11 8 0.02 -0.02 -0.01 0.03 -0.02 0.00 -0.05 0.04 0.02 12 8 -0.02 0.01 0.00 -0.02 0.02 0.01 0.06 -0.04 -0.01 13 1 -0.01 0.01 0.00 -0.02 0.02 0.01 0.03 -0.05 -0.02 14 8 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 15 1 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.02 0.03 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.05 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 21 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.08 -0.01 -0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.03 23 6 -0.01 0.05 0.01 0.00 0.01 0.00 -0.04 0.08 0.12 24 6 0.05 -0.01 0.01 0.10 0.01 0.03 0.02 0.09 0.12 25 6 0.03 0.00 0.02 0.08 0.04 0.03 -0.02 0.04 -0.02 26 6 -0.03 0.02 0.03 -0.06 0.04 0.04 0.13 -0.13 -0.21 27 6 -0.04 0.06 -0.03 -0.08 0.07 -0.06 0.17 -0.07 0.10 28 1 0.02 0.11 0.03 0.07 0.07 0.03 -0.16 -0.07 0.05 29 1 0.07 -0.02 0.02 0.14 0.02 0.03 -0.17 0.04 -0.07 30 1 -0.01 -0.01 0.03 -0.04 0.00 0.04 0.03 -0.18 -0.25 31 1 -0.05 0.07 -0.02 -0.10 0.11 -0.02 0.19 -0.07 0.09 32 1 0.07 -0.01 0.02 0.16 0.00 0.06 0.10 0.14 0.15 33 8 -0.01 0.00 -0.01 0.00 -0.03 0.00 -0.11 -0.03 -0.05 34 8 0.03 -0.07 -0.01 0.06 0.00 -0.08 0.06 -0.04 0.02 35 8 0.02 -0.01 -0.01 0.04 -0.03 -0.02 -0.06 0.02 -0.01 36 1 -0.11 -0.22 0.01 -0.16 -0.32 0.02 -0.17 -0.19 -0.05 37 8 -0.02 -0.03 -0.01 -0.04 -0.03 -0.02 -0.02 -0.02 0.01 38 1 0.06 0.01 -0.01 0.07 0.01 -0.01 -0.28 -0.17 0.04 39 6 -0.02 0.01 0.02 -0.02 -0.01 0.02 0.08 0.22 -0.08 40 8 -0.02 0.00 -0.02 -0.01 0.00 -0.01 -0.11 -0.03 -0.04 41 8 0.02 -0.01 0.00 0.01 0.00 -0.01 0.07 -0.08 0.06 42 6 -0.02 0.19 -0.07 -0.03 -0.18 0.09 0.01 0.00 0.00 43 6 -0.02 -0.07 -0.02 -0.05 0.04 0.10 0.00 0.00 0.04 44 6 0.05 -0.06 0.04 -0.01 0.19 0.02 0.00 0.06 0.02 45 6 -0.09 0.09 0.14 -0.09 0.09 0.06 -0.04 0.03 0.02 46 6 0.01 0.16 0.00 -0.10 -0.08 -0.04 0.00 0.01 -0.05 47 1 -0.06 0.25 -0.15 -0.03 -0.29 0.13 0.02 0.05 -0.01 48 1 0.11 -0.07 0.00 -0.03 0.18 0.00 -0.01 0.05 0.00 49 1 -0.10 0.11 0.13 -0.03 0.12 0.09 0.01 0.01 0.05 50 1 0.02 0.08 0.00 -0.05 -0.05 -0.06 -0.03 0.02 -0.03 51 1 -0.05 -0.06 -0.06 -0.05 -0.04 0.09 0.00 -0.02 0.04 52 8 -0.04 -0.02 -0.06 0.11 -0.05 0.08 0.02 -0.03 0.02 53 8 -0.03 -0.04 -0.02 -0.07 0.00 0.01 -0.01 0.00 0.02 54 8 0.04 0.01 -0.01 0.09 -0.03 -0.04 0.03 -0.01 -0.01 55 1 0.05 -0.03 0.01 0.11 0.04 -0.10 0.04 0.02 -0.04 56 8 -0.04 -0.10 0.00 -0.02 0.01 -0.02 -0.02 -0.02 0.00 57 1 0.20 0.05 0.01 0.05 0.06 -0.11 0.06 0.03 -0.05 58 6 -0.05 0.09 -0.02 0.04 -0.09 0.02 -0.04 -0.02 0.01 59 8 0.02 0.01 0.09 -0.02 -0.02 -0.11 0.01 0.00 -0.01 60 8 0.02 -0.09 -0.07 -0.02 0.09 0.06 0.01 0.01 0.00 61 6 0.03 -0.08 0.02 -0.03 0.07 -0.02 0.00 0.00 0.00 62 1 0.05 -0.18 0.00 -0.05 0.18 0.01 -0.01 0.01 0.00 63 1 0.05 -0.16 -0.02 -0.05 0.15 0.02 0.00 0.00 0.01 64 1 -0.03 0.05 -0.09 0.04 -0.08 0.10 0.00 -0.01 0.01 65 6 0.03 -0.04 0.00 -0.02 0.02 -0.07 -0.01 0.01 -0.03 66 6 -0.19 -0.05 0.02 -0.08 -0.03 0.01 -0.01 -0.01 0.00 67 6 -0.11 -0.01 -0.02 -0.06 0.00 0.01 -0.01 0.00 0.00 68 6 0.08 0.11 0.00 0.03 0.00 -0.03 0.00 -0.01 -0.01 69 6 0.12 0.11 -0.03 0.05 0.03 -0.11 0.00 0.00 -0.03 70 1 0.06 0.05 -0.01 -0.11 0.18 -0.12 -0.04 0.05 -0.04 71 1 -0.07 -0.05 -0.01 -0.05 0.00 0.01 -0.01 0.01 0.00 72 1 0.12 0.08 0.01 0.03 -0.11 0.00 0.00 -0.05 0.00 73 1 0.07 0.28 0.02 0.05 0.11 -0.03 0.01 0.01 0.00 74 1 -0.25 0.04 -0.07 -0.12 0.02 -0.04 -0.02 0.00 -0.01 75 8 0.01 -0.07 -0.05 0.02 -0.05 -0.01 0.01 -0.01 0.00 76 8 0.03 0.06 0.07 0.01 0.03 0.03 0.00 0.00 0.00 77 1 0.07 -0.13 -0.09 0.03 -0.04 -0.04 0.01 0.00 -0.01 78 8 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.01 0.00 79 1 -0.05 -0.08 0.01 0.00 0.01 0.00 0.00 0.01 0.00 80 8 0.05 -0.04 0.02 0.04 -0.01 0.02 0.01 0.00 0.01 81 1 0.14 0.14 0.02 -0.07 -0.16 0.02 -0.01 0.00 0.00 82 6 -0.01 -0.02 0.08 -0.02 0.00 0.10 0.00 0.00 0.02 83 8 0.03 0.01 -0.01 0.01 0.00 -0.02 0.00 0.00 -0.01 84 8 -0.01 0.01 -0.02 0.01 0.01 -0.03 0.01 0.00 -0.01 85 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 86 1 -0.02 0.01 0.00 0.01 -0.04 0.00 0.00 -0.01 0.00 87 1 -0.01 -0.03 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 88 1 -0.02 0.04 0.00 0.00 0.00 0.01 0.00 0.00 0.00 89 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.04 -0.03 90 1 0.02 -0.03 -0.01 0.00 0.00 0.00 0.12 -0.14 -0.07 91 1 0.00 0.02 0.03 0.00 0.01 0.01 0.02 0.12 0.10 92 1 0.03 -0.03 -0.01 0.01 -0.01 0.00 0.09 -0.05 -0.02 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 -- 770.4251 781.0476 790.4893 Red. masses -- 6.7920 4.6516 5.3135 Frc consts -- 2.3752 1.6719 1.9562 IR Inten -- 13.9135 2.7484 12.1563 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.28 -0.10 -0.14 0.01 -0.05 0.02 -0.01 0.01 2 6 0.05 0.06 0.04 0.10 -0.01 -0.15 0.00 -0.02 0.00 3 6 0.06 0.02 0.03 0.16 0.09 0.04 -0.02 -0.01 0.00 4 6 -0.12 -0.04 0.03 -0.07 -0.04 0.08 0.00 0.00 -0.01 5 6 -0.03 -0.09 0.01 -0.07 -0.04 0.11 0.01 0.00 -0.01 6 1 0.14 0.05 -0.07 0.17 0.07 0.05 -0.02 0.00 0.00 7 1 -0.15 -0.03 -0.02 -0.19 -0.08 -0.12 0.02 0.00 0.02 8 1 -0.37 0.40 0.14 0.38 -0.34 0.01 -0.04 0.04 0.00 9 1 0.04 0.07 0.01 0.04 -0.01 -0.24 0.03 -0.01 0.01 10 8 -0.06 0.02 -0.04 -0.06 -0.01 -0.14 0.01 0.01 0.02 11 8 -0.02 0.02 -0.01 0.07 0.01 -0.07 -0.01 0.00 0.01 12 8 0.00 -0.01 0.00 -0.07 0.03 0.01 0.00 0.00 0.00 13 1 0.02 -0.02 -0.01 0.00 0.09 0.04 -0.01 0.00 0.00 14 8 0.03 0.04 0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 15 1 -0.02 0.01 0.00 0.06 -0.09 -0.06 -0.01 0.01 0.01 16 6 -0.13 0.50 -0.13 0.09 -0.07 -0.01 -0.01 0.02 0.00 17 8 0.06 -0.06 0.09 0.06 0.03 0.06 -0.01 0.00 -0.01 18 8 0.04 -0.13 0.01 0.08 0.04 -0.04 -0.01 -0.01 0.00 19 6 0.00 -0.01 0.01 -0.09 0.02 0.07 0.01 0.00 -0.01 20 1 -0.04 -0.04 -0.05 -0.11 0.02 0.05 0.01 0.00 -0.01 21 1 -0.14 0.00 0.05 -0.13 0.04 0.06 0.01 0.00 -0.01 22 1 0.09 -0.04 -0.09 -0.03 -0.01 0.00 0.00 0.00 0.00 23 6 -0.02 0.02 0.05 -0.03 -0.09 0.11 0.04 -0.02 0.03 24 6 0.01 0.02 0.02 0.01 0.05 -0.02 -0.01 0.13 0.14 25 6 -0.01 0.01 -0.01 0.02 0.10 -0.06 0.10 0.10 0.01 26 6 0.04 -0.04 -0.06 -0.02 0.01 0.03 -0.01 0.00 -0.02 27 6 0.05 -0.03 0.04 0.05 -0.04 0.13 -0.02 0.04 -0.02 28 1 -0.06 -0.04 0.02 -0.13 -0.31 0.01 0.10 -0.02 0.03 29 1 -0.06 0.01 -0.02 0.04 0.14 -0.02 0.16 0.08 0.02 30 1 0.01 -0.05 -0.07 -0.12 0.10 0.01 -0.04 -0.04 -0.04 31 1 0.08 -0.03 0.02 0.15 0.01 0.06 -0.02 0.13 0.01 32 1 0.03 0.04 0.03 0.02 0.01 0.00 0.01 0.16 0.15 33 8 -0.04 -0.01 -0.01 -0.07 -0.05 0.01 0.00 -0.07 -0.01 34 8 0.02 -0.01 0.01 0.00 -0.01 -0.01 -0.03 0.03 -0.04 35 8 -0.02 0.01 0.00 -0.01 -0.01 0.01 0.01 -0.09 -0.05 36 1 -0.09 -0.10 0.00 -0.09 -0.07 0.08 0.24 0.21 -0.11 37 8 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.03 -0.02 -0.01 38 1 -0.09 -0.05 0.02 0.02 0.00 0.00 -0.03 -0.01 -0.03 39 6 0.03 0.07 -0.03 0.08 0.11 -0.10 0.00 -0.01 0.00 40 8 -0.04 -0.01 -0.01 -0.03 -0.02 0.01 -0.01 0.00 -0.01 41 8 0.02 -0.02 0.02 -0.01 -0.03 0.03 0.00 0.00 0.00 42 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.20 0.05 0.04 43 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 -0.02 0.09 44 6 0.00 0.02 0.00 0.00 -0.02 0.00 0.06 -0.08 0.07 45 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.11 -0.11 -0.09 46 6 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.15 -0.04 -0.12 47 1 0.01 0.02 0.00 -0.02 -0.02 0.00 -0.21 -0.16 0.08 48 1 -0.01 0.01 0.00 0.00 -0.02 0.00 0.12 -0.09 0.06 49 1 0.00 0.01 0.01 -0.01 0.01 -0.01 0.17 -0.19 -0.04 50 1 -0.01 0.00 0.00 0.01 -0.03 0.01 -0.18 -0.07 -0.12 51 1 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.03 0.09 52 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.06 0.09 0.06 53 8 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.02 0.03 54 8 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 55 1 0.01 0.01 -0.01 -0.01 0.00 0.01 0.08 -0.01 -0.11 56 8 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.02 0.01 57 1 0.02 0.01 -0.02 -0.01 0.00 -0.01 -0.19 -0.12 0.06 58 6 -0.01 -0.01 0.00 0.02 0.00 0.00 0.22 0.17 -0.10 59 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.11 60 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.07 -0.07 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 0.02 62 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.06 -0.20 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.09 -0.04 64 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.10 -0.11 65 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.02 0.02 -0.04 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 69 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.03 70 1 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.06 0.06 -0.05 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 72 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.08 -0.02 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 74 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 82 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.01 83 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 89 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 90 1 0.04 -0.05 -0.02 0.02 -0.02 -0.02 0.00 0.01 0.01 91 1 0.01 0.04 0.03 0.01 0.03 0.00 -0.01 0.02 0.02 92 1 0.03 -0.02 -0.01 0.00 0.03 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 0.00 106 107 108 A A A Frequencies -- 794.4852 810.5993 818.3524 Red. masses -- 1.2208 4.7153 6.1130 Frc consts -- 0.4540 1.8255 2.4120 IR Inten -- 160.2802 45.9544 37.8304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.04 0.00 -0.03 -0.01 0.00 -0.01 2 6 0.01 -0.01 0.00 0.02 0.00 0.01 0.01 0.00 0.01 3 6 0.02 0.01 0.00 0.09 0.04 0.03 0.02 0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 0.01 -0.01 0.00 0.00 6 1 0.02 0.01 0.00 0.13 0.03 0.01 0.03 0.01 0.00 7 1 -0.01 0.00 -0.01 -0.04 0.02 -0.08 -0.01 0.01 -0.02 8 1 0.02 -0.01 0.00 0.09 -0.08 -0.02 0.01 -0.01 -0.01 9 1 0.01 -0.01 -0.01 -0.04 -0.02 -0.03 -0.01 -0.01 0.00 10 8 -0.01 0.00 -0.01 -0.05 -0.03 -0.05 -0.01 -0.01 -0.01 11 8 0.00 0.00 0.01 -0.02 0.00 0.02 -0.01 0.00 0.01 12 8 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 0.02 0.01 0.02 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 19 6 -0.01 0.00 0.00 -0.03 0.01 0.02 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 -0.03 0.00 0.01 -0.01 0.00 0.00 21 1 -0.01 0.00 0.00 -0.04 0.01 0.02 -0.01 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 0.04 -0.06 0.01 0.01 -0.01 24 6 0.01 -0.01 -0.01 -0.06 -0.05 0.03 -0.02 0.02 0.04 25 6 0.01 -0.01 0.00 -0.11 -0.12 -0.01 -0.01 -0.01 0.00 26 6 0.00 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 27 6 -0.02 0.00 0.00 0.02 -0.03 0.04 0.01 0.00 0.01 28 1 0.00 0.00 0.01 -0.11 0.09 -0.04 0.00 0.02 0.00 29 1 0.00 0.01 0.03 -0.21 -0.19 -0.10 -0.02 -0.03 -0.02 30 1 0.01 -0.01 -0.02 0.02 0.06 0.00 0.00 0.00 -0.01 31 1 -0.02 0.01 0.00 0.00 -0.12 0.02 0.00 0.00 0.01 32 1 0.01 -0.02 -0.01 -0.13 0.03 -0.02 -0.03 0.04 0.03 33 8 0.01 0.00 0.00 0.04 0.09 -0.04 0.01 0.01 -0.01 34 8 0.02 -0.01 0.01 0.00 0.01 0.12 -0.01 0.00 0.02 35 8 -0.03 -0.02 0.01 0.01 0.03 0.00 0.01 -0.01 -0.01 36 1 0.56 0.77 -0.15 -0.18 -0.20 0.07 -0.06 -0.10 0.01 37 8 0.01 0.00 0.00 0.03 0.02 0.02 0.00 0.00 0.00 38 1 -0.03 0.00 -0.01 0.01 0.00 0.03 0.00 0.00 0.00 39 6 0.01 0.02 0.00 -0.03 -0.05 0.03 -0.01 -0.02 0.01 40 8 -0.01 0.00 -0.01 0.03 0.01 0.01 0.01 0.00 0.00 41 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.00 0.00 -0.01 42 6 0.01 0.00 0.00 0.05 0.04 -0.06 0.01 0.02 0.00 43 6 0.00 0.01 0.02 -0.01 0.04 0.15 -0.22 0.00 0.13 44 6 -0.01 0.05 0.00 -0.01 0.11 0.04 0.00 0.08 0.02 45 6 -0.03 0.01 0.02 0.03 -0.04 -0.10 0.02 0.00 0.00 46 6 -0.01 0.03 -0.01 0.02 0.00 -0.12 0.01 0.02 -0.04 47 1 0.00 0.01 -0.02 0.09 0.17 -0.05 0.00 0.05 -0.02 48 1 -0.02 0.05 0.00 -0.01 0.09 0.01 0.07 0.09 0.00 49 1 -0.02 -0.01 0.03 0.12 -0.19 -0.02 0.04 -0.05 0.02 50 1 -0.02 0.11 -0.01 -0.15 0.06 -0.03 -0.01 0.03 -0.03 51 1 0.00 -0.01 0.02 0.02 0.06 0.21 -0.20 0.05 0.18 52 8 0.01 -0.04 0.00 0.03 -0.07 0.03 0.06 -0.06 0.01 53 8 0.00 0.00 0.01 0.00 0.03 0.09 -0.04 0.00 -0.10 54 8 0.02 -0.01 -0.01 0.04 -0.02 -0.03 0.09 -0.02 -0.07 55 1 0.01 0.01 -0.01 0.10 0.05 -0.14 0.13 -0.05 -0.08 56 8 -0.01 -0.05 0.00 -0.02 -0.02 0.02 -0.02 -0.02 0.00 57 1 0.03 -0.04 0.14 -0.07 -0.05 -0.02 -0.02 -0.02 -0.01 58 6 -0.02 -0.01 0.01 -0.07 0.04 -0.03 -0.02 0.03 -0.02 59 8 0.00 0.00 -0.01 0.02 0.02 0.07 0.00 0.01 0.03 60 8 0.00 0.01 0.00 0.01 -0.03 -0.07 0.00 -0.01 -0.03 61 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 62 1 0.00 0.01 0.00 0.02 -0.09 -0.01 0.01 -0.05 0.00 63 1 0.00 0.00 0.00 0.02 -0.08 -0.02 0.01 -0.04 -0.01 64 1 0.00 -0.01 0.01 -0.04 0.09 -0.08 -0.02 0.03 -0.03 65 6 0.00 0.00 -0.01 -0.03 0.07 -0.08 0.09 -0.04 0.17 66 6 0.00 0.00 0.00 -0.05 -0.06 0.01 0.08 0.03 0.02 67 6 0.00 0.00 0.00 -0.04 0.01 -0.01 0.08 -0.04 0.20 68 6 0.00 -0.01 0.00 0.00 -0.09 -0.07 0.03 0.03 0.00 69 6 0.00 0.00 -0.01 0.01 -0.02 -0.06 0.29 0.03 -0.03 70 1 -0.02 0.02 -0.02 -0.10 0.16 -0.10 0.02 -0.23 0.20 71 1 0.00 0.00 0.00 0.00 0.07 -0.01 0.11 -0.17 0.22 72 1 0.00 -0.02 0.00 0.01 -0.20 -0.04 -0.18 -0.09 -0.03 73 1 0.00 0.00 0.00 0.06 -0.06 0.05 0.30 0.06 0.00 74 1 -0.01 0.00 0.00 -0.06 -0.06 0.00 0.10 -0.10 -0.05 75 8 0.00 0.00 0.00 0.01 -0.06 0.00 -0.18 0.13 0.01 76 8 0.00 0.00 0.00 0.01 0.02 0.03 -0.02 -0.06 -0.16 77 1 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.10 0.10 0.05 78 8 0.00 0.00 0.00 0.01 0.05 0.00 -0.02 -0.09 -0.01 79 1 0.00 0.00 0.00 0.02 0.05 0.00 0.05 0.15 -0.06 80 8 0.00 0.00 0.00 0.04 0.00 0.02 -0.10 0.05 -0.04 81 1 -0.01 -0.02 0.00 -0.06 0.01 0.00 -0.14 0.03 -0.05 82 6 0.00 0.00 0.01 0.01 0.10 -0.01 0.01 -0.06 -0.08 83 8 0.00 0.00 0.00 -0.10 -0.03 -0.02 0.03 0.01 0.02 84 8 0.00 0.00 0.00 0.10 0.00 0.02 -0.06 -0.02 0.01 85 6 0.00 0.00 0.00 0.00 -0.04 0.00 -0.01 0.04 0.00 86 1 0.00 0.00 0.00 0.08 -0.10 0.00 -0.05 0.09 0.00 87 1 0.00 0.00 0.00 0.03 0.16 0.02 -0.02 -0.05 -0.01 88 1 0.00 0.00 0.00 0.08 -0.12 0.01 -0.04 0.07 -0.01 89 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 90 1 0.01 -0.01 -0.01 -0.02 0.02 0.01 -0.01 0.01 0.00 91 1 0.00 0.01 0.01 0.01 -0.05 -0.04 0.00 -0.01 -0.01 92 1 0.01 -0.01 0.00 -0.01 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 0.00 109 110 111 A A A Frequencies -- 820.9930 824.5890 829.5739 Red. masses -- 5.6260 5.5942 5.4815 Frc consts -- 2.2342 2.2411 2.2226 IR Inten -- 15.4246 30.3458 30.0770 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 -0.03 0.00 -0.04 -0.04 0.00 -0.06 2 6 0.02 -0.01 0.04 0.02 -0.01 0.06 0.05 -0.05 0.10 3 6 0.10 0.04 0.04 0.09 0.04 0.05 0.16 0.07 0.09 4 6 0.01 0.01 -0.02 0.02 0.02 -0.03 0.03 0.02 -0.05 5 6 -0.03 0.01 -0.02 -0.02 0.01 -0.03 -0.04 0.01 -0.07 6 1 0.15 0.03 0.01 0.15 0.03 0.01 0.25 0.06 0.03 7 1 -0.03 0.03 -0.09 -0.01 0.04 -0.08 -0.02 0.07 -0.13 8 1 0.05 -0.05 -0.04 0.02 -0.03 -0.05 0.00 -0.01 -0.08 9 1 -0.04 -0.04 0.00 -0.05 -0.04 0.02 -0.04 -0.08 0.02 10 8 -0.07 -0.04 -0.05 -0.07 -0.04 -0.04 -0.12 -0.07 -0.06 11 8 -0.04 0.01 0.06 -0.03 0.03 0.07 -0.10 0.02 0.12 12 8 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.04 0.01 0.00 13 1 0.01 -0.02 -0.02 0.01 -0.04 -0.03 0.03 -0.06 -0.05 14 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 15 1 0.00 0.02 0.02 0.00 0.03 0.03 0.00 0.06 0.05 16 6 0.02 -0.03 0.00 0.02 -0.04 0.00 0.02 -0.05 0.00 17 8 0.02 0.01 0.02 0.02 0.01 0.02 0.03 0.02 0.02 18 8 0.02 0.01 0.00 0.01 0.01 0.00 0.02 0.02 0.00 19 6 -0.02 0.01 0.02 -0.02 0.01 0.02 -0.03 0.01 0.03 20 1 -0.03 0.00 0.01 -0.03 0.00 0.01 -0.04 0.01 0.01 21 1 -0.04 0.01 0.02 -0.04 0.01 0.01 -0.06 0.02 0.02 22 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 23 6 -0.01 0.05 -0.04 -0.05 0.05 0.01 0.08 0.04 -0.03 24 6 -0.01 -0.03 0.04 0.14 -0.16 -0.13 -0.09 0.16 0.21 25 6 -0.06 -0.09 0.03 -0.06 -0.13 0.06 0.06 0.02 0.06 26 6 0.04 -0.03 -0.06 0.06 -0.05 -0.10 0.06 -0.05 -0.11 27 6 -0.02 -0.02 -0.01 -0.11 -0.06 -0.07 -0.04 0.03 -0.05 28 1 -0.04 0.11 -0.01 -0.05 0.08 0.02 0.18 0.15 0.01 29 1 -0.14 -0.15 -0.05 -0.15 -0.12 0.04 0.07 -0.05 0.00 30 1 0.06 -0.03 -0.05 0.17 -0.12 -0.08 0.09 -0.15 -0.11 31 1 -0.06 -0.07 0.01 -0.18 -0.15 -0.05 -0.09 0.10 0.03 32 1 -0.01 0.04 0.03 0.20 -0.18 -0.11 -0.06 0.29 0.21 33 8 0.05 0.06 -0.03 0.08 0.07 0.00 0.05 -0.05 -0.01 34 8 0.01 0.02 0.03 0.10 0.05 -0.07 -0.08 -0.03 -0.04 35 8 0.00 0.02 -0.01 -0.04 0.10 0.06 0.02 -0.08 -0.08 36 1 -0.06 -0.09 -0.02 -0.08 -0.05 -0.04 0.05 -0.11 -0.15 37 8 0.02 0.02 0.01 0.04 0.04 0.02 0.00 0.00 0.00 38 1 -0.07 -0.04 0.03 -0.16 -0.08 0.05 -0.16 -0.08 0.01 39 6 -0.02 -0.02 0.03 0.03 0.10 0.02 -0.04 -0.06 0.05 40 8 0.00 0.01 -0.01 -0.09 0.00 -0.05 -0.01 0.01 -0.02 41 8 0.02 0.00 0.00 0.08 -0.03 0.05 0.01 0.01 -0.02 42 6 -0.02 0.01 0.00 -0.16 -0.04 0.06 0.08 0.02 0.01 43 6 0.05 0.01 0.02 -0.01 -0.03 -0.03 0.01 -0.02 -0.09 44 6 0.00 0.03 0.02 0.01 -0.07 -0.03 0.03 -0.07 0.01 45 6 0.02 -0.02 -0.03 -0.01 0.03 0.04 0.00 0.01 0.04 46 6 -0.02 -0.02 -0.06 -0.06 -0.04 0.11 0.02 0.04 -0.05 47 1 0.00 0.01 0.02 -0.21 -0.26 0.06 0.09 0.10 0.00 48 1 -0.02 0.03 0.02 0.01 -0.08 -0.04 0.05 -0.05 0.05 49 1 0.07 -0.07 0.01 -0.09 0.12 -0.02 0.02 0.02 0.05 50 1 -0.07 -0.01 -0.03 -0.01 -0.13 0.09 0.12 0.06 -0.10 51 1 0.06 -0.01 0.02 -0.03 -0.03 -0.05 -0.03 -0.01 -0.13 52 8 0.01 -0.01 0.03 0.01 0.06 0.00 -0.03 0.04 -0.03 53 8 0.01 -0.02 0.03 -0.01 0.00 -0.04 0.00 -0.01 -0.04 54 8 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.02 0.01 0.01 55 1 0.02 0.02 -0.04 -0.04 -0.03 0.06 -0.02 -0.01 0.03 56 8 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.01 0.00 57 1 -0.03 -0.02 -0.02 0.03 0.03 -0.03 0.03 0.03 -0.03 58 6 0.02 0.03 -0.02 0.16 0.06 -0.05 -0.06 -0.09 0.07 59 8 0.00 0.01 0.02 -0.03 0.00 0.03 0.01 -0.03 -0.11 60 8 -0.01 -0.01 -0.02 -0.04 -0.02 0.00 0.03 0.04 0.08 61 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 62 1 0.01 -0.04 0.00 0.02 -0.04 0.00 -0.03 0.14 0.01 63 1 0.01 -0.02 -0.01 0.00 0.01 -0.02 -0.03 0.08 0.04 64 1 -0.01 0.03 -0.03 0.01 0.03 -0.03 0.05 -0.15 0.11 65 6 -0.07 -0.09 -0.12 0.04 0.02 0.07 0.03 0.01 0.06 66 6 0.07 0.10 -0.02 -0.01 -0.02 0.01 -0.01 -0.02 0.00 67 6 0.03 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 68 6 0.00 0.06 0.06 0.00 0.00 -0.01 0.00 0.01 0.01 69 6 -0.09 0.02 -0.04 0.04 0.00 0.03 0.00 0.00 0.03 70 1 -0.14 0.02 -0.16 0.07 -0.05 0.09 0.09 -0.05 0.08 71 1 -0.02 -0.05 -0.01 0.01 0.00 0.01 -0.01 0.01 -0.02 72 1 -0.01 0.10 0.05 0.00 0.01 -0.01 0.02 0.05 0.00 73 1 -0.17 0.12 -0.09 0.05 -0.03 0.02 0.00 -0.02 0.01 74 1 0.06 0.17 0.00 -0.01 -0.05 0.00 -0.01 -0.03 0.01 75 8 0.07 0.08 0.02 -0.03 -0.01 -0.01 -0.01 -0.02 -0.01 76 8 -0.01 -0.03 -0.02 0.00 0.01 0.00 0.00 0.01 0.01 77 1 0.01 0.02 -0.02 -0.01 0.00 0.01 0.00 -0.01 0.01 78 8 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.02 -0.07 0.01 0.01 0.02 0.00 -0.01 -0.01 0.00 80 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.06 0.00 0.00 -0.01 0.01 0.00 0.02 -0.01 0.01 82 6 -0.06 -0.20 0.19 0.02 0.05 -0.07 0.02 0.04 -0.05 83 8 0.25 0.07 0.01 -0.07 -0.02 0.00 -0.06 -0.02 0.00 84 8 -0.20 0.01 -0.09 0.05 0.00 0.03 0.04 0.00 0.02 85 6 0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 86 1 -0.16 0.15 0.00 0.04 -0.03 0.00 0.03 -0.02 0.00 87 1 -0.06 -0.41 -0.02 0.01 0.12 0.00 0.01 0.10 0.00 88 1 -0.17 0.23 -0.02 0.04 -0.06 0.01 0.04 -0.04 0.00 89 6 0.00 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 0.01 0.01 90 1 0.01 -0.01 0.00 0.08 -0.10 -0.04 0.00 0.01 0.01 91 1 0.00 0.00 0.01 0.00 0.12 0.12 -0.01 0.02 0.03 92 1 0.01 -0.02 -0.01 0.08 -0.06 -0.02 0.00 -0.01 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 113 114 A A A Frequencies -- 850.4527 854.5713 860.4503 Red. masses -- 1.7081 4.8170 4.5503 Frc consts -- 0.7279 2.0727 1.9849 IR Inten -- 18.7190 18.8606 23.2778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.00 0.00 -0.02 -0.02 0.02 -0.01 -0.01 2 6 0.00 0.03 0.02 -0.04 0.05 0.03 0.00 0.00 0.06 3 6 0.02 0.00 0.04 0.03 0.01 0.01 0.04 0.01 0.04 4 6 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.02 0.01 -0.02 5 6 0.05 -0.14 -0.07 -0.03 0.04 0.02 -0.03 0.04 -0.03 6 1 0.05 -0.01 0.03 0.06 -0.01 0.00 0.07 0.00 0.01 7 1 0.02 0.04 0.05 -0.02 0.01 -0.06 0.01 0.02 -0.04 8 1 -0.64 0.69 0.16 0.21 -0.22 -0.06 0.13 -0.17 -0.09 9 1 -0.01 0.01 0.03 -0.08 0.02 0.03 -0.04 -0.02 0.05 10 8 -0.03 -0.01 -0.02 -0.01 -0.02 -0.02 -0.03 -0.03 0.00 11 8 0.01 0.00 -0.02 -0.03 -0.02 -0.01 -0.03 0.01 0.03 12 8 0.00 -0.01 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 13 1 0.03 -0.05 -0.03 0.02 -0.01 -0.01 0.02 -0.05 -0.03 14 8 0.01 0.05 0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 15 1 -0.03 0.04 0.02 0.01 -0.01 0.00 0.00 0.02 0.02 16 6 0.05 -0.07 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.00 17 8 0.01 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 8 0.04 0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 19 6 -0.03 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.01 0.03 -0.01 0.00 -0.01 0.00 0.00 -0.01 21 1 -0.02 0.00 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 22 1 -0.03 0.03 0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.01 23 6 0.00 0.00 -0.01 -0.04 0.09 -0.08 0.04 0.01 -0.01 24 6 0.01 0.00 -0.01 0.08 -0.02 0.08 -0.02 0.04 -0.02 25 6 0.01 0.02 -0.01 -0.06 -0.06 -0.01 0.06 0.06 0.01 26 6 -0.01 0.01 0.01 0.00 0.01 -0.04 0.02 -0.02 -0.02 27 6 0.03 0.01 0.01 0.22 0.09 0.13 0.03 0.04 -0.03 28 1 0.00 0.00 -0.01 -0.16 0.12 -0.07 0.13 0.03 0.00 29 1 0.01 0.03 0.00 -0.22 -0.11 -0.10 0.14 0.11 0.07 30 1 -0.02 0.00 0.01 -0.09 0.01 -0.06 0.04 -0.09 -0.02 31 1 0.04 0.02 0.00 0.22 0.12 0.15 0.02 0.09 0.00 32 1 0.02 -0.03 -0.01 0.23 0.00 0.13 0.00 -0.01 0.00 33 8 -0.03 -0.01 0.00 -0.13 0.07 -0.05 -0.04 -0.06 0.03 34 8 0.01 0.00 0.00 0.12 -0.02 -0.02 -0.03 0.00 -0.04 35 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 36 1 0.01 0.03 0.01 0.11 0.15 -0.03 0.00 -0.01 -0.03 37 8 -0.01 -0.01 0.00 -0.03 -0.05 0.00 -0.01 -0.01 -0.01 38 1 0.02 0.01 -0.01 0.06 -0.02 0.00 -0.05 -0.03 -0.01 39 6 -0.01 -0.01 -0.01 -0.07 -0.13 -0.02 -0.01 -0.02 0.00 40 8 0.02 0.00 0.01 0.15 0.02 0.12 0.01 0.00 0.00 41 8 -0.01 0.00 -0.01 -0.12 0.03 -0.10 -0.01 0.00 -0.01 42 6 -0.01 0.00 0.00 -0.12 0.00 0.06 0.06 -0.05 0.02 43 6 0.00 0.00 0.00 0.00 -0.02 -0.06 -0.04 0.00 -0.08 44 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 -0.10 0.16 -0.11 45 6 0.00 0.00 0.00 -0.01 0.03 0.06 0.00 0.01 0.07 46 6 0.00 -0.01 0.01 -0.03 0.00 0.01 0.07 -0.14 0.09 47 1 -0.01 -0.01 0.00 -0.15 -0.09 0.04 0.13 -0.03 0.11 48 1 -0.01 0.01 -0.01 -0.01 0.02 0.02 -0.18 0.20 -0.05 49 1 -0.01 0.01 0.00 -0.01 0.05 0.06 -0.01 0.08 0.05 50 1 0.00 -0.02 0.01 -0.02 -0.02 0.01 0.14 -0.28 0.06 51 1 0.00 -0.01 0.00 -0.01 -0.07 -0.09 0.02 -0.17 -0.06 52 8 0.00 -0.01 0.00 0.01 0.01 0.00 0.06 -0.10 0.09 53 8 0.00 0.00 0.00 -0.01 -0.01 -0.04 0.02 -0.01 -0.06 54 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.02 0.00 55 1 -0.01 0.00 0.01 -0.02 -0.02 0.04 -0.11 -0.02 0.14 56 8 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.03 -0.02 57 1 0.00 0.00 0.00 0.05 0.02 0.02 -0.02 0.01 -0.03 58 6 0.00 0.01 -0.01 0.10 0.03 0.00 -0.05 0.04 -0.11 59 8 0.00 0.00 0.01 -0.02 -0.02 -0.05 0.03 0.04 0.20 60 8 0.00 0.00 -0.01 -0.02 0.00 0.04 -0.02 -0.03 -0.16 61 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.05 0.01 62 1 0.00 -0.01 0.00 0.00 0.02 0.01 0.03 -0.18 -0.04 63 1 0.00 -0.01 0.00 0.00 0.03 0.01 0.03 -0.12 -0.07 64 1 -0.01 0.02 -0.01 0.04 -0.07 0.04 -0.13 0.30 -0.20 65 6 0.00 0.00 0.00 0.02 -0.01 0.04 0.00 -0.01 0.04 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 67 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 -0.08 68 6 0.00 0.00 0.00 0.00 0.02 0.02 -0.02 0.04 0.06 69 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.04 -0.01 0.03 70 1 0.00 0.00 0.00 0.06 -0.04 0.05 0.07 -0.03 0.05 71 1 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.08 0.02 -0.09 72 1 0.00 0.00 0.00 0.01 0.06 0.01 0.03 0.14 0.05 73 1 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.05 -0.06 -0.04 74 1 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.00 0.04 75 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.01 76 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.05 77 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.03 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 79 1 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.03 -0.11 0.02 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 81 1 0.00 0.00 0.00 0.03 0.00 0.01 0.11 0.00 0.02 82 6 0.00 0.00 0.00 0.01 0.01 -0.02 0.01 0.01 -0.02 83 8 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 84 8 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 85 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 86 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.03 0.00 88 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 89 6 0.00 0.00 0.00 0.04 -0.05 -0.02 0.00 0.01 0.01 90 1 -0.01 0.01 0.00 -0.12 0.11 0.02 -0.01 0.02 0.01 91 1 0.00 -0.03 -0.03 0.04 -0.27 -0.24 0.00 -0.02 -0.01 92 1 -0.01 0.01 0.00 -0.11 0.06 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 0.00 115 116 117 A A A Frequencies -- 867.7029 878.0742 891.7512 Red. masses -- 4.1865 3.9241 3.1415 Frc consts -- 1.8571 1.7826 1.4719 IR Inten -- 23.2277 23.3129 21.3165 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 -0.01 0.01 0.02 0.00 0.00 0.00 2 6 -0.02 0.02 0.08 0.04 -0.05 -0.12 -0.01 0.01 0.01 3 6 0.04 0.01 0.05 -0.05 -0.02 -0.08 0.00 0.00 0.00 4 6 0.02 0.01 -0.02 -0.03 -0.01 0.03 0.00 0.00 0.00 5 6 -0.03 0.04 -0.05 0.04 -0.05 0.08 0.00 0.00 0.00 6 1 0.09 -0.01 0.02 -0.14 0.03 -0.05 0.01 0.00 0.00 7 1 0.01 0.03 -0.04 -0.03 -0.04 0.04 0.00 0.00 0.00 8 1 0.11 -0.15 -0.10 -0.10 0.18 0.15 0.00 -0.01 0.00 9 1 -0.07 -0.01 0.08 0.14 0.01 -0.14 -0.01 0.00 0.01 10 8 -0.04 -0.05 0.00 0.05 0.07 -0.01 0.00 0.00 0.00 11 8 -0.03 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 12 8 0.01 -0.01 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 13 1 0.04 -0.07 -0.04 -0.07 0.12 0.08 0.01 -0.01 0.00 14 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.02 0.02 0.01 -0.04 -0.03 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 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 21 1 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 22 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 23 6 0.03 0.03 -0.02 -0.04 -0.02 0.04 0.01 0.00 -0.01 24 6 0.03 -0.01 -0.08 0.00 0.06 0.16 -0.01 0.00 0.01 25 6 0.06 0.06 -0.01 -0.09 -0.14 0.06 0.00 0.01 -0.01 26 6 0.02 -0.02 -0.01 -0.01 0.01 -0.07 0.00 0.00 0.02 27 6 0.07 0.05 -0.01 -0.06 0.00 0.04 0.00 -0.01 0.00 28 1 0.11 0.06 -0.01 -0.18 -0.07 0.02 0.01 0.01 -0.01 29 1 0.13 0.14 0.08 -0.21 -0.29 -0.10 -0.01 0.01 -0.02 30 1 0.02 -0.09 -0.02 0.01 0.06 -0.05 -0.02 0.02 0.01 31 1 0.07 0.08 0.01 -0.06 0.07 0.06 0.00 -0.04 -0.01 32 1 0.05 -0.11 -0.05 0.10 0.26 0.17 -0.02 0.00 0.01 33 8 -0.07 -0.05 0.03 0.07 0.08 -0.06 0.00 0.00 0.00 34 8 0.01 -0.01 -0.03 0.01 0.00 -0.05 -0.01 0.01 0.01 35 8 -0.03 0.02 0.03 0.04 -0.04 -0.06 0.00 -0.01 0.00 36 1 0.06 0.11 -0.03 0.16 0.09 -0.10 -0.01 -0.01 0.02 37 8 -0.02 -0.02 -0.01 0.03 0.01 0.02 0.00 0.00 0.00 38 1 -0.03 -0.03 -0.01 -0.01 0.00 0.02 0.01 0.01 0.00 39 6 -0.02 -0.03 0.00 0.01 0.00 -0.03 0.00 0.00 0.01 40 8 0.03 0.00 0.02 0.01 0.00 0.02 -0.01 0.00 -0.01 41 8 -0.03 0.01 -0.03 -0.02 0.00 -0.01 0.01 0.00 0.01 42 6 0.08 -0.07 -0.09 0.07 -0.06 -0.03 -0.02 0.02 0.04 43 6 0.07 -0.03 0.14 0.04 -0.05 0.00 0.08 0.01 -0.13 44 6 0.01 -0.14 -0.04 -0.01 -0.06 -0.06 -0.01 0.07 -0.02 45 6 -0.08 0.04 -0.02 -0.06 0.05 0.08 0.02 -0.02 0.01 46 6 -0.02 -0.05 0.08 -0.02 -0.10 0.00 0.02 -0.01 -0.01 47 1 0.09 -0.11 -0.06 0.14 -0.06 0.07 -0.01 0.04 0.05 48 1 0.02 -0.29 -0.23 -0.03 -0.13 -0.14 -0.09 0.14 0.08 49 1 -0.21 0.16 -0.12 -0.10 0.15 0.03 0.07 -0.05 0.04 50 1 -0.02 -0.12 0.08 0.03 -0.26 -0.01 0.04 0.00 -0.01 51 1 0.03 0.11 0.14 0.01 -0.08 -0.04 0.08 -0.15 -0.19 52 8 -0.05 0.16 -0.04 0.00 0.10 0.03 0.01 -0.07 0.02 53 8 -0.03 0.04 0.10 -0.02 0.01 -0.01 -0.02 0.03 0.04 54 8 0.01 0.01 0.00 0.00 0.01 0.01 -0.06 0.00 0.04 55 1 -0.04 0.02 0.04 -0.08 -0.02 0.11 -0.06 0.00 0.04 56 8 0.02 0.02 0.00 0.01 0.03 -0.02 0.00 0.00 0.00 57 1 0.09 0.06 0.01 0.08 0.07 -0.02 -0.04 -0.02 0.00 58 6 -0.07 -0.07 -0.01 -0.05 -0.05 -0.03 0.02 0.02 -0.01 59 8 0.03 0.01 0.08 0.02 0.01 0.09 -0.01 0.00 -0.01 60 8 0.02 -0.01 -0.03 0.00 0.00 -0.05 -0.01 0.00 -0.01 61 6 -0.02 0.07 -0.01 -0.02 0.06 -0.01 0.00 -0.01 0.00 62 1 -0.01 0.00 -0.02 0.00 -0.03 -0.03 0.01 -0.02 0.00 63 1 -0.01 0.01 -0.03 0.00 -0.01 -0.03 0.01 -0.01 0.00 64 1 -0.06 0.13 -0.06 -0.06 0.15 -0.08 0.01 -0.01 0.00 65 6 -0.01 0.02 -0.08 0.01 0.00 0.02 0.00 0.00 0.10 66 6 -0.04 0.00 0.02 -0.01 0.00 0.01 -0.10 0.03 0.03 67 6 0.00 -0.02 0.11 0.00 -0.01 0.03 -0.01 -0.04 0.18 68 6 0.03 -0.07 -0.10 0.01 0.00 -0.02 0.08 -0.07 -0.17 69 6 0.04 0.02 -0.03 0.00 0.01 0.01 -0.09 0.08 -0.01 70 1 -0.11 0.07 -0.10 0.02 -0.02 0.02 0.16 -0.05 0.13 71 1 0.12 -0.03 0.13 0.04 -0.01 0.04 0.24 -0.06 0.23 72 1 -0.04 -0.20 -0.08 -0.01 -0.02 -0.02 0.03 -0.23 -0.14 73 1 0.06 0.07 0.07 -0.01 0.04 0.00 -0.24 0.37 -0.06 74 1 -0.07 0.01 -0.06 -0.02 0.01 -0.02 -0.21 0.20 -0.14 75 8 -0.02 0.01 0.02 0.00 0.00 0.00 0.08 -0.01 -0.02 76 8 0.00 -0.01 -0.07 0.00 0.00 -0.02 -0.01 0.00 -0.09 77 1 -0.01 0.02 -0.05 0.00 0.00 -0.01 0.01 -0.01 -0.13 78 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 79 1 0.05 0.17 -0.04 0.01 0.04 -0.01 0.07 0.29 -0.05 80 8 0.00 0.01 0.01 0.00 0.00 0.00 0.02 -0.02 0.03 81 1 -0.18 0.01 -0.03 -0.04 0.01 -0.01 -0.21 0.03 -0.02 82 6 -0.01 -0.01 0.04 0.00 0.00 -0.01 0.00 0.00 -0.06 83 8 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.02 84 8 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 85 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 86 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 87 1 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.05 -0.01 88 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 89 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 90 1 -0.03 0.03 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 91 1 0.01 -0.06 -0.05 0.01 -0.03 -0.03 0.00 0.02 0.02 92 1 -0.03 0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 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 -- 896.5947 910.1991 916.5842 Red. masses -- 3.5409 4.7071 4.5654 Frc consts -- 1.6771 2.2976 2.2598 IR Inten -- 51.1424 32.5373 15.5139 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 -0.02 -0.01 2 6 0.10 -0.11 -0.06 -0.01 0.01 0.01 -0.12 0.15 0.11 3 6 -0.02 -0.02 -0.03 0.00 0.00 0.01 0.02 0.01 0.14 4 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.07 0.01 -0.03 5 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.08 0.03 -0.13 6 1 -0.09 0.04 -0.02 0.01 0.00 0.01 0.09 -0.12 0.19 7 1 0.01 -0.03 0.06 0.00 0.00 0.00 0.08 0.05 -0.01 8 1 -0.04 0.09 0.03 0.00 -0.01 -0.01 -0.02 -0.20 -0.19 9 1 0.20 -0.03 -0.13 -0.02 0.00 0.01 -0.27 0.04 0.23 10 8 0.00 0.03 0.02 0.00 0.00 0.00 -0.02 -0.07 0.03 11 8 -0.05 0.03 0.06 0.00 0.00 0.00 0.13 -0.03 -0.12 12 8 -0.04 0.05 0.02 0.00 0.00 0.00 0.06 -0.06 -0.02 13 1 -0.06 0.07 0.03 0.01 -0.01 -0.01 0.15 -0.22 -0.13 14 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.04 0.02 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 17 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 20 1 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.01 -0.03 0.15 -0.01 0.00 0.01 -0.06 -0.11 0.20 24 6 0.00 0.00 -0.11 0.01 -0.01 -0.01 0.00 0.04 0.00 25 6 0.08 -0.07 0.11 0.00 0.00 0.00 -0.05 -0.10 0.09 26 6 0.06 -0.06 -0.14 0.00 0.00 0.00 -0.09 0.07 0.02 27 6 -0.03 0.14 -0.03 0.00 0.00 0.00 -0.08 0.06 -0.08 28 1 -0.03 -0.09 0.13 -0.01 0.00 0.01 -0.17 -0.20 0.17 29 1 0.22 -0.02 0.20 0.01 0.01 0.01 -0.02 -0.16 0.05 30 1 0.21 -0.26 -0.12 0.00 0.00 0.00 0.04 -0.01 0.05 31 1 -0.01 0.43 0.05 0.00 0.01 0.00 -0.02 0.30 -0.07 32 1 -0.07 0.01 -0.14 0.00 -0.02 -0.01 -0.02 0.18 -0.03 33 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.04 0.06 -0.03 34 8 -0.04 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 0.00 35 8 -0.04 0.05 0.02 0.00 0.00 0.00 0.06 -0.04 -0.05 36 1 -0.09 -0.21 -0.14 0.01 0.02 -0.01 0.09 -0.02 -0.07 37 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.02 0.01 0.01 38 1 -0.17 -0.10 0.02 0.00 0.00 0.00 0.19 0.11 -0.02 39 6 0.02 0.00 -0.11 0.00 0.00 -0.01 0.06 0.07 -0.12 40 8 0.07 0.00 0.08 0.00 0.00 0.01 0.02 -0.01 0.04 41 8 -0.09 -0.02 -0.06 0.00 0.00 0.00 -0.05 -0.03 -0.02 42 6 -0.01 0.02 0.01 0.02 -0.02 -0.03 0.02 0.01 0.00 43 6 -0.01 0.04 0.00 -0.09 -0.01 0.11 0.00 0.00 -0.01 44 6 0.00 0.03 0.01 0.01 -0.05 0.04 0.00 0.00 0.00 45 6 0.03 -0.03 -0.06 -0.02 0.01 -0.01 0.00 0.00 0.00 46 6 0.02 0.05 0.04 -0.03 0.02 -0.01 -0.01 0.00 -0.02 47 1 -0.04 0.02 -0.04 0.02 -0.04 -0.03 0.03 0.03 0.01 48 1 0.00 0.06 0.06 0.08 -0.09 -0.03 0.00 0.01 0.02 49 1 0.02 -0.06 -0.05 -0.03 0.02 -0.03 0.02 -0.01 0.01 50 1 0.04 0.14 0.03 -0.06 0.03 0.00 -0.02 -0.01 -0.01 51 1 0.01 0.06 0.03 -0.09 0.11 0.16 0.00 -0.02 -0.02 52 8 -0.01 -0.06 -0.02 0.01 0.05 -0.01 0.00 0.00 0.01 53 8 0.01 0.00 0.03 0.02 0.00 -0.06 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.05 0.00 -0.03 0.00 0.00 0.00 55 1 0.03 0.01 -0.04 0.08 0.00 -0.07 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 -0.05 -0.03 -0.03 0.03 0.01 0.00 -0.01 0.00 0.00 58 6 0.00 0.02 0.00 -0.02 -0.02 0.01 -0.01 0.00 0.00 59 8 0.00 0.00 -0.02 0.01 0.00 0.01 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 0.01 -0.02 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 62 1 0.00 0.00 0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 63 1 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 64 1 0.01 -0.03 0.01 -0.01 0.02 0.00 0.00 -0.01 0.00 65 6 -0.01 0.01 -0.01 -0.08 0.10 0.25 0.00 -0.01 0.00 66 6 -0.01 0.00 0.00 0.10 0.01 -0.07 0.00 0.00 0.00 67 6 0.00 0.00 0.01 -0.10 0.02 -0.08 0.00 0.00 0.00 68 6 0.01 -0.02 -0.02 -0.05 -0.10 -0.03 0.00 0.01 0.00 69 6 -0.01 0.01 -0.01 -0.06 0.09 -0.05 0.00 0.00 0.00 70 1 -0.01 0.02 -0.01 0.14 0.09 0.27 0.00 -0.01 0.00 71 1 0.02 0.00 0.02 -0.31 0.10 -0.12 0.01 -0.01 0.01 72 1 0.00 -0.04 -0.01 -0.08 -0.32 0.01 0.00 0.01 0.00 73 1 -0.01 0.02 0.01 -0.18 0.21 -0.21 0.00 0.00 0.00 74 1 -0.02 0.02 -0.01 0.10 0.10 0.01 0.00 0.00 0.00 75 8 0.01 0.00 0.00 0.09 -0.06 -0.06 0.00 0.00 0.00 76 8 0.00 0.00 -0.01 -0.01 0.03 0.12 0.00 0.00 0.00 77 1 0.00 0.00 -0.01 -0.03 0.01 0.16 0.00 0.00 -0.01 78 8 0.00 0.00 0.00 0.02 0.03 0.00 0.00 0.00 0.00 79 1 0.01 0.03 0.00 -0.01 -0.10 0.02 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.06 -0.02 0.02 0.00 0.00 0.00 81 1 -0.03 0.00 0.00 0.02 -0.03 0.02 0.00 0.00 0.00 82 6 0.00 0.00 0.00 -0.03 0.00 -0.21 0.00 0.00 0.01 83 8 0.01 0.01 0.00 0.12 0.07 0.06 -0.01 0.00 0.00 84 8 -0.01 0.00 0.00 -0.10 -0.05 0.02 0.00 0.00 0.00 85 6 0.00 -0.01 0.00 0.03 -0.10 0.00 0.00 0.01 0.00 86 1 0.00 0.00 0.00 -0.07 0.03 -0.01 0.00 0.00 0.00 87 1 0.00 -0.02 0.00 0.00 -0.30 -0.04 0.00 0.01 0.00 88 1 0.00 0.00 0.00 -0.06 0.00 -0.02 0.00 0.00 0.00 89 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 90 1 -0.07 0.07 0.01 0.00 0.00 0.00 -0.03 0.03 0.00 91 1 0.03 -0.15 -0.15 0.00 -0.01 -0.01 0.02 -0.07 -0.08 92 1 -0.08 0.07 0.02 0.00 0.00 0.00 -0.04 0.05 0.02 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 -- 929.5424 930.3382 939.8753 Red. masses -- 3.1090 3.0999 3.8767 Frc consts -- 1.5827 1.5808 2.0177 IR Inten -- 33.8247 16.2024 5.6581 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.04 -0.03 -0.03 0.02 -0.01 0.00 0.00 2 6 -0.02 -0.11 -0.15 -0.05 -0.05 -0.09 -0.02 0.00 0.00 3 6 0.03 -0.04 0.16 0.02 -0.01 0.09 0.00 0.00 0.00 4 6 0.10 0.05 -0.06 0.07 0.03 -0.04 0.00 0.00 -0.01 5 6 -0.12 -0.04 -0.09 -0.08 -0.04 -0.02 0.00 -0.01 0.02 6 1 -0.17 -0.18 0.46 -0.10 -0.12 0.29 0.00 -0.01 0.01 7 1 0.08 0.08 -0.09 0.03 0.06 -0.10 -0.01 0.01 -0.03 8 1 -0.30 -0.25 -0.13 -0.19 -0.17 -0.05 -0.01 -0.01 0.02 9 1 0.09 -0.04 -0.18 -0.01 -0.03 -0.08 -0.03 -0.01 0.02 10 8 0.06 0.09 0.05 0.06 0.07 0.01 0.01 0.01 -0.01 11 8 -0.01 0.01 0.03 0.01 -0.01 0.02 0.00 -0.01 0.00 12 8 -0.04 0.03 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 13 1 0.12 -0.15 -0.12 0.08 -0.10 -0.07 0.00 0.00 0.00 14 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 -0.04 0.13 0.09 -0.03 0.09 0.06 0.00 0.01 0.01 16 6 0.01 0.05 -0.01 0.00 0.03 -0.01 0.00 0.00 0.00 17 8 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.02 0.00 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 -0.01 0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 23 6 0.00 0.01 -0.01 0.00 0.01 -0.04 0.02 -0.02 -0.02 24 6 -0.01 -0.03 -0.02 0.02 0.02 0.06 -0.02 0.06 0.04 25 6 0.01 0.01 -0.02 -0.02 -0.01 0.00 -0.04 -0.02 0.02 26 6 0.01 -0.01 0.01 0.00 0.01 0.00 -0.01 0.01 0.00 27 6 0.02 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 28 1 -0.01 0.00 -0.01 -0.02 0.00 -0.04 0.03 -0.03 -0.02 29 1 0.03 0.03 0.00 -0.07 -0.04 -0.05 -0.05 -0.06 -0.02 30 1 -0.01 0.01 0.00 -0.04 0.05 0.00 0.00 0.02 0.00 31 1 0.01 -0.03 0.01 -0.01 -0.04 0.03 -0.01 0.03 0.02 32 1 -0.07 -0.07 -0.05 0.11 0.05 0.10 0.07 0.12 0.08 33 8 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 34 8 0.00 0.01 0.04 0.01 -0.01 -0.07 -0.01 0.00 -0.06 35 8 -0.02 0.02 0.02 0.01 -0.01 -0.01 0.03 -0.03 -0.03 36 1 0.00 0.04 0.02 -0.03 -0.06 0.01 0.03 -0.01 -0.02 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 38 1 -0.03 -0.02 0.01 0.01 0.01 0.00 0.02 0.02 0.00 39 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 -0.01 0.01 40 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 41 8 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.01 42 6 0.01 0.06 -0.05 -0.01 -0.10 0.09 -0.06 0.05 0.01 43 6 0.01 -0.06 0.03 -0.02 0.09 -0.03 0.02 0.03 -0.03 44 6 -0.03 0.02 -0.04 0.04 -0.04 0.06 -0.07 0.03 -0.13 45 6 0.00 0.03 0.05 0.00 -0.04 -0.08 0.03 -0.01 0.03 46 6 -0.01 -0.10 -0.07 0.02 0.15 0.11 0.11 -0.03 0.13 47 1 0.05 0.18 -0.02 -0.10 -0.31 0.03 -0.11 0.09 -0.08 48 1 -0.06 -0.04 -0.11 0.09 0.05 0.17 -0.14 0.01 -0.15 49 1 0.05 0.01 0.08 -0.08 -0.01 -0.13 -0.07 0.05 -0.03 50 1 -0.10 -0.32 -0.01 0.17 0.51 0.01 0.23 -0.17 0.08 51 1 0.01 -0.10 0.00 -0.02 0.17 0.00 0.04 0.01 -0.01 52 8 0.02 0.04 0.03 -0.03 -0.06 -0.05 -0.02 -0.07 -0.04 53 8 -0.01 0.01 -0.01 0.01 -0.01 0.02 0.00 0.03 0.10 54 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 55 1 -0.05 -0.01 0.06 0.07 0.02 -0.09 -0.16 -0.01 0.17 56 8 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 57 1 0.02 0.02 0.00 -0.02 -0.02 0.00 -0.02 -0.02 0.01 58 6 0.01 0.03 0.03 -0.02 -0.05 -0.04 0.05 0.07 0.01 59 8 -0.02 0.01 -0.05 0.03 -0.02 0.09 -0.03 0.02 -0.06 60 8 0.01 -0.01 0.04 -0.01 0.01 -0.06 0.00 -0.01 0.03 61 6 0.02 -0.05 0.01 -0.03 0.09 -0.02 0.02 -0.07 0.02 62 1 0.00 0.01 0.02 -0.01 -0.01 -0.03 0.01 -0.02 0.02 63 1 0.01 0.00 0.02 -0.01 0.00 -0.04 0.02 -0.02 0.03 64 1 0.04 -0.09 0.05 -0.06 0.16 -0.08 0.04 -0.10 0.04 65 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.02 0.16 -0.08 66 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.08 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 68 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 -0.08 -0.03 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.01 0.03 70 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.10 0.28 -0.12 71 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.05 -0.03 72 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.14 -0.02 73 1 -0.01 0.00 -0.01 0.00 0.00 0.02 0.33 -0.22 0.28 74 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.19 0.02 75 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.03 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 77 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 0.02 0.05 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 79 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 81 1 0.02 0.03 0.00 -0.04 -0.05 0.00 -0.03 0.02 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.02 -0.03 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.10 0.02 84 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.05 -0.02 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.13 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 -0.01 87 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.25 -0.02 88 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 -0.01 89 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 90 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.01 91 1 0.00 -0.01 -0.01 0.00 0.02 0.02 -0.01 0.04 0.03 92 1 0.00 0.00 0.00 0.01 -0.01 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 0.00 124 125 126 A A A Frequencies -- 946.7005 956.7022 974.5610 Red. masses -- 4.4480 3.7233 4.3515 Frc consts -- 2.3488 2.0079 2.4351 IR Inten -- 42.3940 59.9570 10.4560 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.23 0.05 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 3 6 -0.02 0.07 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.04 0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.09 0.24 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.02 -0.03 -0.02 0.00 0.00 0.00 0.01 0.01 -0.01 7 1 -0.13 0.07 -0.35 0.00 0.00 0.01 -0.01 0.00 -0.01 8 1 -0.02 -0.06 0.26 0.00 0.00 0.00 -0.01 0.00 0.01 9 1 -0.43 -0.12 0.24 0.02 0.00 0.00 -0.02 -0.02 0.00 10 8 0.12 0.13 -0.14 0.00 0.00 0.00 0.00 0.01 -0.01 11 8 0.05 -0.06 0.09 -0.01 0.00 0.00 0.02 0.01 0.00 12 8 0.07 -0.08 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.11 0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.06 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.05 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.08 0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.00 21 1 -0.10 0.02 0.03 0.00 0.00 0.00 0.01 0.00 0.00 22 1 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.03 0.04 -0.01 0.02 -0.04 -0.03 0.00 0.16 0.13 24 6 -0.01 -0.03 -0.04 -0.02 0.07 0.02 -0.01 -0.03 0.06 25 6 0.09 0.01 0.07 -0.04 -0.03 0.03 -0.01 0.09 -0.08 26 6 0.01 -0.01 -0.07 -0.02 0.00 -0.01 0.05 -0.01 0.08 27 6 -0.06 0.04 0.00 0.02 0.01 0.01 -0.08 -0.11 -0.04 28 1 0.06 0.06 0.00 0.02 -0.07 -0.04 0.11 0.29 0.19 29 1 0.14 0.07 0.13 -0.05 -0.07 -0.01 -0.10 0.07 -0.12 30 1 0.06 -0.09 -0.06 0.00 0.01 0.00 -0.03 0.08 0.07 31 1 -0.17 0.17 0.15 0.02 0.06 0.02 -0.08 -0.43 -0.15 32 1 -0.07 -0.07 -0.06 0.09 0.13 0.06 -0.02 -0.05 0.07 33 8 0.01 -0.01 0.02 -0.02 0.00 0.01 0.11 -0.07 -0.02 34 8 -0.04 0.00 0.01 0.01 -0.01 -0.06 -0.03 0.02 -0.03 35 8 -0.01 0.01 0.01 0.03 -0.02 -0.03 0.00 -0.01 0.00 36 1 0.01 -0.06 -0.11 0.02 -0.02 -0.02 -0.04 0.06 0.11 37 8 0.00 -0.01 0.00 0.01 0.01 0.01 -0.02 0.00 -0.01 38 1 -0.08 -0.04 0.00 0.03 0.02 0.00 -0.05 -0.03 0.01 39 6 -0.01 -0.03 0.01 0.01 -0.02 0.02 -0.07 0.10 -0.05 40 8 0.01 0.01 0.00 -0.01 -0.02 -0.04 0.02 0.11 0.15 41 8 -0.01 0.00 -0.01 0.02 0.01 0.02 -0.06 -0.04 -0.08 42 6 0.02 0.02 -0.02 -0.06 0.03 -0.03 -0.01 0.00 0.01 43 6 -0.01 -0.01 0.01 -0.10 0.04 0.18 -0.06 0.02 0.05 44 6 -0.01 0.01 0.00 -0.11 -0.01 -0.07 -0.05 -0.02 -0.02 45 6 0.01 0.00 0.00 0.02 0.00 -0.01 0.01 0.00 0.02 46 6 -0.01 -0.02 -0.01 0.10 -0.01 0.15 0.03 0.01 0.02 47 1 0.03 0.06 -0.01 -0.14 0.04 -0.15 -0.03 -0.01 -0.02 48 1 -0.01 0.00 -0.02 -0.07 -0.12 -0.24 -0.01 -0.05 -0.07 49 1 0.02 -0.01 0.00 -0.10 0.07 -0.08 -0.02 0.02 0.00 50 1 -0.03 -0.07 0.00 0.20 -0.13 0.10 0.11 -0.02 -0.02 51 1 0.00 0.00 0.02 -0.03 0.30 0.37 -0.03 0.13 0.12 52 8 0.00 0.00 0.01 -0.02 -0.03 -0.06 0.00 -0.01 -0.02 53 8 0.01 0.00 -0.01 0.08 0.00 -0.02 0.04 -0.01 -0.04 54 8 0.00 0.00 0.00 0.09 -0.01 -0.06 0.04 0.00 -0.03 55 1 0.00 0.00 0.00 -0.04 0.02 0.07 -0.03 0.00 0.05 56 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 57 1 -0.02 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.00 0.02 58 6 -0.01 0.01 0.01 0.04 0.06 0.01 0.01 0.01 0.00 59 8 0.00 0.01 -0.02 -0.03 0.03 -0.05 -0.01 0.01 -0.01 60 8 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 0.00 0.00 61 6 0.01 -0.02 0.01 0.03 -0.07 0.02 0.01 -0.01 0.01 62 1 0.00 0.00 0.01 0.01 -0.02 0.03 0.00 -0.01 0.00 63 1 0.00 -0.01 0.01 0.02 -0.02 0.03 0.00 -0.01 0.00 64 1 0.01 -0.03 0.01 0.04 -0.10 0.04 0.00 -0.01 0.00 65 6 0.00 -0.01 0.00 -0.07 -0.10 0.00 -0.01 0.03 -0.02 66 6 0.00 0.01 0.00 -0.01 0.07 0.00 -0.07 0.00 0.03 67 6 0.00 0.00 0.00 0.02 -0.01 0.02 0.05 -0.02 0.02 68 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.02 0.00 69 6 -0.01 0.00 0.00 -0.13 0.00 -0.01 -0.05 -0.03 0.05 70 1 0.00 -0.02 0.01 0.01 -0.16 0.02 0.03 0.05 -0.02 71 1 0.01 -0.01 0.01 0.08 -0.03 0.04 0.20 -0.04 0.05 72 1 0.00 0.01 0.00 0.04 0.05 -0.01 0.07 0.16 -0.02 73 1 -0.03 0.02 -0.02 -0.28 0.17 -0.19 -0.01 -0.14 0.02 74 1 -0.01 0.02 0.00 -0.06 0.20 -0.03 -0.09 0.05 0.00 75 8 0.01 0.00 0.00 0.08 -0.02 -0.02 0.03 -0.01 0.00 76 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 77 1 0.00 0.00 -0.01 0.03 -0.02 -0.08 0.04 -0.03 -0.11 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 79 1 0.00 0.00 0.00 0.01 0.04 0.00 0.00 0.06 0.00 80 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 81 1 0.01 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 82 6 0.01 0.00 0.00 0.04 -0.01 0.04 -0.02 0.02 -0.01 83 8 -0.01 -0.01 0.00 -0.04 -0.05 -0.02 0.01 0.04 0.01 84 8 0.01 0.00 0.00 0.05 0.03 0.01 -0.01 -0.01 0.00 85 6 0.00 0.01 0.00 -0.02 0.07 0.00 0.01 -0.05 0.00 86 1 0.00 0.00 0.00 0.03 0.01 0.01 0.00 -0.03 -0.01 87 1 0.00 0.02 0.00 -0.01 0.15 0.01 0.01 -0.06 0.00 88 1 0.00 0.00 0.00 0.03 0.01 0.01 0.00 -0.03 0.00 89 6 0.00 0.00 0.00 -0.02 0.04 0.03 0.08 -0.17 -0.12 90 1 -0.01 0.01 0.01 0.01 0.01 0.02 -0.03 -0.05 -0.07 91 1 0.00 -0.02 -0.02 -0.02 0.06 0.05 0.08 -0.23 -0.19 92 1 -0.01 0.01 0.00 0.01 0.00 0.02 -0.03 -0.04 -0.08 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 -- 977.9552 1002.4236 1010.8755 Red. masses -- 3.2650 4.2685 4.5842 Frc consts -- 1.8398 2.5272 2.7600 IR Inten -- 4.8237 63.7926 14.0944 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 -0.12 -0.08 -0.09 2 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.13 0.13 0.05 3 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.15 -0.13 -0.08 4 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.21 -0.03 0.02 5 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.08 0.02 -0.01 6 1 0.00 0.00 0.00 0.02 0.02 -0.01 -0.20 -0.14 -0.02 7 1 0.01 0.00 0.01 -0.03 0.00 -0.04 0.38 -0.02 0.31 8 1 0.01 0.00 -0.01 0.01 0.02 0.02 0.01 -0.12 -0.06 9 1 0.01 0.01 0.00 -0.04 -0.04 0.03 0.40 0.27 0.03 10 8 0.00 -0.01 0.00 0.01 0.01 0.00 0.02 -0.05 0.03 11 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.01 12 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.07 0.02 13 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.08 0.02 14 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 0.07 0.03 15 1 0.00 -0.01 0.00 0.00 0.02 0.02 0.01 -0.08 -0.09 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.05 -0.15 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.19 0.00 -0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.05 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.03 0.10 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.01 0.05 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 0.07 0.06 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.03 23 6 -0.01 -0.05 -0.04 0.02 0.00 0.04 -0.01 0.00 -0.03 24 6 0.01 -0.01 -0.02 -0.06 0.02 -0.02 -0.01 -0.01 0.01 25 6 0.02 -0.03 0.02 -0.01 0.00 -0.02 0.04 0.00 0.01 26 6 -0.01 0.01 -0.03 0.01 -0.02 0.02 0.00 0.00 -0.03 27 6 0.03 0.04 0.01 -0.01 0.00 -0.03 -0.02 0.00 0.04 28 1 -0.06 -0.09 -0.06 0.03 0.05 0.06 -0.01 -0.04 -0.05 29 1 0.05 -0.01 0.04 0.02 0.01 0.01 0.06 0.00 0.02 30 1 0.01 -0.03 -0.03 0.04 -0.03 0.03 -0.02 0.02 -0.03 31 1 0.03 0.14 0.05 -0.01 0.00 -0.03 -0.04 0.03 0.07 32 1 -0.02 -0.02 -0.04 -0.18 0.02 -0.07 -0.01 -0.01 0.01 33 8 -0.04 0.03 0.00 -0.01 0.00 0.01 0.02 -0.01 0.00 34 8 0.01 -0.01 0.03 0.00 0.01 0.10 -0.03 0.00 0.00 35 8 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 36 1 0.01 -0.02 -0.04 -0.05 -0.03 0.04 0.00 -0.04 -0.04 37 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 38 1 0.01 0.01 0.00 0.00 0.01 0.00 -0.04 -0.02 0.01 39 6 0.02 -0.03 0.01 0.02 -0.01 -0.02 -0.02 0.00 0.03 40 8 -0.01 -0.04 -0.05 0.01 -0.02 -0.01 -0.01 0.03 0.02 41 8 0.02 0.01 0.02 -0.01 0.00 -0.01 0.01 0.00 0.00 42 6 0.01 -0.01 0.00 -0.15 -0.05 0.05 -0.01 0.00 0.01 43 6 -0.08 -0.02 0.02 0.08 -0.14 0.10 0.01 -0.01 0.01 44 6 -0.01 -0.02 0.05 -0.07 0.09 -0.08 -0.01 0.01 -0.01 45 6 0.00 0.01 0.01 0.06 0.05 0.08 0.01 0.00 0.01 46 6 -0.03 0.01 -0.06 0.19 0.08 -0.13 0.02 0.01 -0.01 47 1 0.03 -0.02 0.03 -0.23 -0.12 -0.05 -0.02 -0.01 -0.01 48 1 0.05 -0.02 0.04 -0.17 -0.09 -0.29 -0.02 -0.01 -0.04 49 1 0.05 -0.01 0.05 0.30 -0.20 0.26 0.04 -0.02 0.03 50 1 -0.08 0.02 -0.03 0.31 0.20 -0.19 0.05 0.02 -0.02 51 1 -0.06 0.05 0.07 0.03 -0.14 0.03 0.00 -0.01 0.01 52 8 0.02 0.02 0.01 -0.03 0.08 -0.10 0.00 0.01 -0.01 53 8 0.05 -0.02 -0.12 -0.02 0.00 -0.04 0.00 0.00 0.00 54 8 0.04 0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 55 1 0.05 0.00 -0.04 -0.08 -0.02 0.10 -0.02 0.00 0.02 56 8 0.00 0.00 0.00 -0.04 -0.05 0.00 0.00 0.00 0.00 57 1 0.03 0.02 -0.01 0.07 0.01 0.01 -0.01 0.00 0.00 58 6 -0.01 -0.02 0.00 0.10 -0.07 -0.03 0.01 0.00 0.00 59 8 0.01 -0.01 0.01 0.04 -0.13 0.07 0.00 -0.01 0.00 60 8 0.00 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 61 6 -0.01 0.02 -0.01 -0.06 0.15 -0.06 0.00 0.01 0.00 62 1 0.00 0.01 -0.01 -0.03 0.10 -0.05 0.00 0.01 0.00 63 1 -0.01 0.01 -0.01 -0.05 0.10 -0.04 0.00 0.01 0.00 64 1 -0.01 0.02 -0.01 -0.03 0.09 -0.02 0.00 0.01 0.00 65 6 0.01 0.08 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 66 6 -0.15 -0.02 0.07 0.02 0.00 0.00 0.00 0.00 0.00 67 6 0.11 -0.04 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 68 6 -0.02 0.07 0.01 -0.02 0.00 -0.02 0.00 0.00 0.00 69 6 -0.08 -0.08 0.11 -0.01 0.02 0.03 0.00 0.00 0.01 70 1 0.09 0.14 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 71 1 0.43 -0.09 0.09 -0.05 0.02 -0.01 -0.01 0.00 0.00 72 1 0.15 0.39 -0.03 -0.04 -0.02 -0.02 -0.01 -0.01 0.00 73 1 0.05 -0.39 0.07 -0.01 0.01 0.00 0.00 0.01 0.00 74 1 -0.19 0.05 0.01 0.03 -0.02 0.00 0.01 0.00 0.00 75 8 0.04 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 76 8 0.01 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.08 -0.07 -0.23 -0.02 0.01 0.04 0.00 0.00 0.01 78 8 -0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.01 -0.02 0.02 0.02 -0.01 0.01 0.00 0.00 0.00 81 1 0.05 0.00 0.03 -0.03 0.05 -0.01 -0.01 0.00 0.00 82 6 -0.05 0.05 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 83 8 0.03 0.10 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 84 8 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.02 -0.13 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 86 1 -0.01 -0.07 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 87 1 0.02 -0.16 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 88 1 -0.01 -0.07 0.00 0.00 0.01 0.00 0.00 0.00 0.00 89 6 -0.03 0.05 0.04 -0.01 0.03 0.02 0.01 -0.03 -0.03 90 1 0.01 0.02 0.02 -0.01 0.03 0.01 0.01 -0.04 -0.02 91 1 -0.03 0.07 0.06 0.00 0.00 -0.01 0.01 0.00 0.01 92 1 0.01 0.01 0.03 -0.02 0.03 0.02 0.02 -0.03 -0.02 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 -- 1017.4608 1023.6050 1031.0029 Red. masses -- 4.1692 4.6575 4.9016 Frc consts -- 2.5429 2.8752 3.0698 IR Inten -- 38.4729 5.0910 164.3565 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 -0.01 -0.01 0.00 0.01 0.01 0.00 2 6 -0.04 0.03 -0.05 0.03 -0.06 0.05 -0.03 0.06 -0.06 3 6 0.04 0.03 0.02 -0.03 -0.02 0.00 0.03 0.02 -0.01 4 6 -0.04 -0.01 0.03 0.01 0.02 -0.04 -0.01 -0.01 0.05 5 6 0.01 0.01 -0.04 0.01 -0.01 0.05 0.00 0.01 -0.06 6 1 0.05 0.02 0.01 -0.04 -0.01 0.01 0.04 0.01 -0.01 7 1 -0.05 -0.01 0.01 -0.01 0.02 -0.07 0.00 -0.01 0.07 8 1 0.01 0.03 -0.04 -0.04 -0.04 0.05 0.04 0.04 -0.05 9 1 -0.07 0.03 -0.08 0.03 -0.07 0.08 -0.03 0.07 -0.09 10 8 -0.02 -0.02 0.02 0.01 0.03 -0.04 -0.01 -0.02 0.05 11 8 0.02 -0.02 -0.03 -0.04 0.03 0.03 0.03 -0.03 -0.02 12 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 13 1 0.01 0.01 0.01 0.01 -0.03 -0.02 -0.01 0.04 0.03 14 8 0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 0.01 -0.05 -0.03 -0.02 0.08 0.06 0.02 -0.09 -0.06 16 6 0.02 0.02 0.04 -0.01 -0.01 -0.01 0.01 0.01 0.01 17 8 -0.05 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 0.00 18 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 6 0.04 -0.01 -0.03 -0.01 0.00 0.01 0.01 0.00 -0.01 20 1 0.05 0.00 -0.02 -0.01 0.00 0.01 0.02 0.00 -0.01 21 1 0.05 -0.02 -0.02 -0.02 0.00 0.00 0.02 0.00 0.00 22 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.05 -0.13 -0.15 0.03 -0.08 -0.03 -0.01 0.07 0.01 24 6 0.01 -0.06 0.03 -0.02 0.18 -0.13 0.05 -0.12 0.12 25 6 0.12 -0.01 0.08 -0.16 -0.05 0.01 0.12 0.03 0.01 26 6 -0.06 0.05 -0.09 -0.05 -0.04 0.04 0.04 0.05 -0.04 27 6 0.04 0.05 0.07 0.06 0.01 -0.06 -0.06 -0.03 0.06 28 1 -0.15 -0.44 -0.28 0.26 -0.17 -0.07 -0.17 0.14 0.04 29 1 0.17 0.00 0.11 -0.05 -0.04 0.04 -0.02 0.01 -0.05 30 1 -0.07 0.01 -0.10 0.06 -0.09 0.06 -0.07 0.11 -0.06 31 1 0.01 0.33 0.19 0.09 0.06 -0.07 -0.09 -0.08 0.08 32 1 -0.09 -0.06 -0.01 0.15 0.25 -0.06 0.07 -0.15 0.14 33 8 0.04 0.02 -0.01 -0.03 -0.07 0.06 0.04 0.04 -0.05 34 8 -0.07 0.00 0.00 0.09 -0.01 -0.03 -0.08 0.01 -0.09 35 8 -0.02 0.01 0.02 0.06 -0.03 -0.06 -0.03 0.01 0.03 36 1 0.04 -0.09 -0.17 -0.03 -0.01 0.11 -0.02 -0.10 -0.09 37 8 -0.01 -0.01 0.01 0.05 0.04 0.00 -0.04 -0.04 0.00 38 1 0.05 0.03 -0.02 0.09 0.07 -0.01 -0.07 -0.06 0.01 39 6 -0.09 0.06 0.12 -0.05 0.06 0.04 0.02 -0.04 -0.02 40 8 -0.08 0.16 0.10 -0.03 0.09 0.07 0.02 -0.05 -0.04 41 8 0.07 0.01 0.05 0.02 0.00 0.01 -0.01 0.00 -0.01 42 6 0.00 0.00 0.02 0.01 0.01 -0.09 0.07 -0.02 -0.06 43 6 0.01 -0.01 0.02 0.04 -0.13 0.06 0.08 -0.17 0.12 44 6 -0.03 0.00 -0.03 0.09 0.15 0.02 0.06 0.21 -0.03 45 6 0.02 0.00 0.02 0.06 0.01 -0.09 0.10 -0.02 -0.07 46 6 0.04 0.01 -0.02 -0.07 0.03 0.11 -0.04 0.04 0.15 47 1 -0.01 0.00 0.00 -0.06 -0.04 -0.17 -0.07 -0.16 -0.22 48 1 -0.04 -0.03 -0.07 0.02 0.15 0.05 -0.04 0.16 -0.07 49 1 0.06 -0.04 0.05 0.02 0.01 -0.10 0.08 -0.01 -0.08 50 1 0.10 0.03 -0.05 -0.18 -0.01 0.16 0.02 0.14 0.12 51 1 0.00 0.03 0.02 0.04 -0.35 -0.03 0.05 -0.36 0.02 52 8 -0.01 0.00 -0.02 0.00 0.05 0.01 -0.03 0.07 -0.07 53 8 0.00 0.00 0.00 -0.02 0.00 -0.04 -0.03 -0.01 -0.06 54 8 0.01 0.00 -0.01 -0.08 -0.03 0.06 -0.09 -0.04 0.07 55 1 -0.04 0.00 0.05 0.13 0.00 -0.19 0.09 0.00 -0.16 56 8 0.00 0.00 0.00 -0.04 -0.04 0.02 -0.03 -0.04 0.01 57 1 -0.01 0.00 -0.01 -0.13 -0.10 0.05 -0.25 -0.19 0.06 58 6 0.01 0.00 0.00 -0.01 -0.02 0.01 -0.03 0.00 0.01 59 8 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.02 0.07 -0.02 60 8 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 61 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.02 -0.06 0.03 62 1 0.00 0.01 0.00 -0.01 0.03 0.00 0.01 -0.03 0.02 63 1 0.00 0.01 0.00 -0.01 0.03 0.00 0.02 -0.02 0.01 64 1 0.00 0.01 0.00 0.00 -0.01 0.01 0.01 -0.02 0.00 65 6 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 -0.02 0.02 66 6 0.01 0.00 0.00 -0.02 0.01 0.01 0.00 0.04 0.02 67 6 -0.01 0.00 0.00 0.02 0.00 -0.01 0.01 0.01 -0.01 68 6 0.00 -0.01 -0.01 -0.01 0.04 0.02 -0.02 0.03 0.00 69 6 0.00 0.01 0.01 0.00 -0.03 -0.01 0.00 -0.01 0.01 70 1 0.00 -0.01 -0.01 -0.01 0.01 0.03 -0.03 -0.04 0.02 71 1 -0.02 0.01 0.00 0.07 -0.03 0.00 0.02 -0.01 0.00 72 1 -0.01 -0.02 -0.01 0.02 0.08 0.02 -0.01 0.06 0.00 73 1 -0.01 0.02 0.01 0.02 -0.09 -0.05 0.01 -0.06 -0.05 74 1 0.01 0.00 0.00 -0.02 0.02 0.02 0.00 0.04 0.02 75 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.02 -0.01 76 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 77 1 -0.01 0.01 0.02 0.01 -0.01 -0.04 0.00 -0.01 -0.01 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 79 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 80 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 81 1 -0.02 0.00 0.00 0.06 0.05 0.00 0.03 0.06 0.00 82 6 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 0.01 -0.01 83 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.03 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 -0.02 0.00 0.00 -0.04 0.00 86 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 -0.01 87 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 88 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 89 6 0.05 -0.18 -0.16 0.03 -0.10 -0.08 -0.02 0.05 0.05 90 1 0.08 -0.20 -0.09 0.03 -0.10 -0.05 -0.02 0.06 0.03 91 1 0.03 0.02 0.06 0.03 -0.03 0.00 -0.01 0.01 0.00 92 1 0.12 -0.16 -0.13 0.05 -0.08 -0.07 -0.03 0.05 0.04 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 -- 1034.0273 1042.5223 1055.7062 Red. masses -- 5.9792 5.6931 6.5130 Frc consts -- 3.7667 3.6456 4.2768 IR Inten -- 14.8777 207.9406 113.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 -0.08 2 6 0.00 0.00 0.00 0.01 -0.03 0.03 -0.07 -0.08 -0.06 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 0.10 -0.02 4 6 0.00 0.00 0.00 -0.01 0.02 -0.02 -0.15 0.28 0.12 5 6 0.00 0.00 0.00 0.01 0.00 0.02 0.08 0.01 -0.08 6 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.05 -0.07 0.12 7 1 0.00 0.00 0.00 -0.02 0.01 -0.04 -0.21 0.27 -0.02 8 1 0.00 0.00 0.00 0.01 0.02 0.03 0.24 0.37 -0.02 9 1 0.00 0.00 0.00 0.02 -0.04 0.06 -0.02 -0.09 0.08 10 8 0.00 0.00 0.00 0.01 0.01 0.00 0.04 0.00 0.21 11 8 0.00 0.00 0.00 -0.02 0.02 0.02 -0.05 0.00 0.06 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.07 -0.02 13 1 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.11 0.18 0.16 14 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.08 -0.21 -0.08 15 1 0.00 0.00 0.00 -0.01 0.05 0.04 -0.01 -0.02 0.09 16 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.10 -0.04 -0.13 17 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.20 -0.02 -0.08 18 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 0.07 19 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.16 0.03 0.09 20 1 0.00 0.00 0.00 -0.02 0.00 0.01 -0.15 0.01 0.06 21 1 0.00 0.00 0.00 -0.02 0.01 0.01 -0.11 0.05 0.04 22 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.08 0.01 0.00 23 6 0.00 0.00 0.00 0.00 -0.05 0.00 -0.01 -0.07 0.02 24 6 -0.01 0.00 0.00 -0.01 0.02 -0.02 0.05 -0.05 0.04 25 6 0.00 0.00 0.00 -0.04 0.00 -0.01 -0.02 0.03 -0.03 26 6 0.00 0.00 0.00 -0.01 -0.01 0.03 -0.01 0.00 0.06 27 6 0.00 0.00 0.00 0.04 0.02 -0.05 0.08 0.02 -0.11 28 1 0.00 -0.01 0.00 0.02 -0.06 0.00 -0.08 -0.06 0.02 29 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 30 1 0.00 0.00 0.00 0.03 -0.07 0.03 0.03 -0.09 0.05 31 1 0.00 0.01 0.00 0.05 0.04 -0.05 0.04 0.01 -0.06 32 1 -0.03 -0.01 -0.01 -0.08 0.04 -0.06 0.04 -0.04 0.04 33 8 0.00 0.00 0.00 -0.02 0.00 0.01 -0.02 0.04 -0.03 34 8 0.00 0.00 0.02 0.01 0.01 0.07 -0.03 0.00 -0.01 35 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 36 1 0.01 0.01 0.00 0.00 0.05 0.05 0.00 0.05 0.07 37 8 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 -0.01 38 1 0.00 0.00 0.00 0.06 0.04 -0.01 0.10 0.06 -0.02 39 6 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.03 -0.01 40 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 41 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.01 42 6 -0.02 0.01 0.00 0.05 -0.19 0.19 0.01 0.03 -0.01 43 6 0.00 0.02 -0.04 0.11 -0.05 0.04 -0.01 0.01 0.00 44 6 0.02 -0.02 -0.03 -0.01 0.02 0.05 0.00 0.00 0.00 45 6 -0.01 0.01 0.02 -0.12 -0.01 0.01 0.01 -0.01 0.00 46 6 0.02 -0.01 -0.03 0.08 -0.04 -0.10 -0.02 0.00 0.01 47 1 0.00 0.05 0.02 0.04 -0.31 0.20 0.01 0.05 -0.02 48 1 0.00 -0.02 -0.01 -0.01 -0.03 -0.01 0.00 0.01 0.01 49 1 -0.03 0.00 0.01 0.03 -0.11 0.11 -0.02 0.03 -0.02 50 1 0.03 -0.05 -0.03 0.20 0.37 -0.18 -0.05 -0.04 0.03 51 1 -0.01 -0.02 -0.07 0.00 0.07 -0.05 0.00 0.02 0.02 52 8 0.00 -0.01 0.01 -0.05 0.05 -0.14 0.00 -0.01 0.01 53 8 -0.02 0.02 0.07 -0.06 -0.03 -0.07 0.01 0.00 -0.01 54 8 -0.02 0.00 0.01 0.02 0.01 0.00 0.00 0.00 0.00 55 1 -0.05 0.00 0.05 0.07 0.02 -0.07 -0.01 0.00 0.01 56 8 0.00 0.00 0.00 0.03 0.04 -0.02 0.00 0.00 0.00 57 1 0.04 0.03 -0.01 0.16 0.13 -0.06 -0.05 -0.04 0.02 58 6 0.01 0.00 0.00 -0.03 0.03 -0.03 0.00 0.00 0.01 59 8 0.01 -0.04 0.01 -0.10 0.28 -0.04 0.01 -0.03 0.00 60 8 0.00 0.00 0.00 -0.01 0.00 -0.05 0.00 0.00 0.00 61 6 -0.02 0.04 -0.02 0.10 -0.23 0.13 -0.01 0.03 -0.02 62 1 -0.01 0.03 -0.01 0.04 -0.24 0.07 0.00 0.02 -0.01 63 1 -0.01 0.02 -0.01 0.11 -0.17 0.02 -0.01 0.01 0.00 64 1 0.00 0.01 0.00 -0.03 0.05 -0.09 0.00 -0.01 0.01 65 6 -0.15 -0.20 0.02 0.02 -0.02 0.01 0.01 -0.01 -0.01 66 6 0.05 0.21 -0.04 0.02 0.02 0.01 0.01 -0.01 -0.01 67 6 0.00 0.04 0.02 -0.02 0.02 0.00 -0.01 0.00 0.00 68 6 0.14 0.00 0.10 -0.01 0.01 -0.01 0.00 -0.01 -0.01 69 6 0.14 -0.10 -0.04 0.00 0.00 0.03 -0.01 0.01 0.02 70 1 -0.34 -0.37 0.03 0.01 -0.08 0.02 0.03 -0.04 0.00 71 1 -0.10 -0.02 0.01 -0.06 0.03 -0.01 -0.03 0.01 0.00 72 1 0.05 -0.02 0.08 -0.02 0.01 -0.01 0.00 -0.02 -0.01 73 1 0.02 0.14 -0.06 -0.01 0.01 0.00 -0.02 0.04 0.01 74 1 0.02 0.31 -0.04 0.03 -0.01 0.00 0.01 -0.02 -0.01 75 8 0.05 -0.09 -0.05 -0.01 -0.01 0.00 0.00 0.01 0.00 76 8 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.06 -0.02 -0.10 -0.02 0.01 0.04 -0.01 0.01 0.03 78 8 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 79 1 0.02 -0.02 -0.01 0.01 0.00 -0.01 0.00 0.01 0.00 80 8 -0.11 0.06 -0.08 0.01 0.00 0.01 0.00 0.00 0.00 81 1 -0.01 -0.01 -0.05 -0.05 -0.02 0.00 -0.01 0.00 0.00 82 6 -0.04 0.13 0.02 -0.01 0.01 0.01 0.00 0.00 0.01 83 8 -0.06 0.26 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 84 8 0.07 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 85 6 0.00 -0.29 -0.02 0.00 -0.05 0.00 0.00 -0.01 0.00 86 1 0.09 -0.26 -0.04 0.01 -0.04 -0.01 0.00 -0.01 0.00 87 1 0.05 0.06 0.01 0.01 0.01 0.00 0.00 0.01 0.00 88 1 0.07 -0.26 0.04 0.01 -0.04 0.01 0.00 -0.01 0.00 89 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 90 1 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.02 -0.01 91 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 92 1 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.01 -0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 1057.8606 1059.3594 1070.0175 Red. masses -- 4.2573 3.7041 4.5543 Frc consts -- 2.8070 2.4491 3.0722 IR Inten -- 149.2946 68.5466 66.9747 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.09 -0.07 0.14 0.04 -0.04 0.06 -0.02 -0.01 -0.02 3 6 -0.06 -0.07 0.04 -0.03 -0.03 0.02 0.01 0.01 -0.01 4 6 0.01 -0.01 -0.13 -0.01 0.01 -0.06 0.01 -0.03 0.01 5 6 0.03 -0.01 0.11 0.02 0.00 0.05 -0.01 0.00 -0.01 6 1 -0.08 -0.01 0.01 -0.04 -0.01 0.02 0.02 0.03 -0.04 7 1 -0.02 -0.04 -0.17 -0.02 0.00 -0.08 0.01 -0.03 0.02 8 1 -0.05 -0.09 0.11 -0.01 -0.02 0.05 0.01 0.01 -0.01 9 1 0.11 -0.07 0.14 0.05 -0.04 0.07 -0.03 -0.01 -0.01 10 8 -0.01 0.02 -0.11 0.00 0.01 -0.04 0.00 0.00 0.02 11 8 -0.05 0.06 0.01 -0.03 0.03 0.01 0.00 0.00 0.01 12 8 -0.02 0.03 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 13 1 0.08 -0.18 -0.13 0.04 -0.08 -0.05 -0.01 0.02 0.01 14 8 -0.01 0.02 -0.01 0.00 -0.01 -0.01 -0.01 0.02 0.01 15 1 -0.05 0.24 0.16 -0.02 0.12 0.09 0.01 -0.04 -0.03 16 6 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.06 -0.11 0.03 -0.03 -0.06 0.01 0.01 0.00 0.00 24 6 0.08 -0.12 0.11 0.03 -0.07 0.06 0.01 0.01 -0.01 25 6 0.02 0.06 -0.03 0.02 0.04 -0.02 -0.01 0.00 0.00 26 6 0.02 0.05 0.06 0.01 0.02 0.03 0.00 -0.01 0.00 27 6 0.11 0.04 -0.12 0.06 0.03 -0.07 0.00 0.00 0.00 28 1 -0.23 -0.11 0.03 -0.14 -0.07 0.01 0.03 0.01 0.00 29 1 -0.11 -0.01 -0.13 -0.04 0.00 -0.07 0.00 0.00 0.01 30 1 0.06 -0.13 0.04 0.03 -0.08 0.02 0.00 0.00 0.00 31 1 0.15 -0.01 -0.17 0.08 0.01 -0.09 -0.01 0.00 0.01 32 1 0.05 -0.13 0.09 -0.02 -0.08 0.04 0.02 0.02 -0.01 33 8 0.00 0.08 -0.07 0.00 0.05 -0.04 -0.01 -0.01 0.01 34 8 -0.08 0.01 -0.03 -0.05 0.01 0.00 0.01 0.00 0.00 35 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 0.03 0.06 0.01 0.04 0.02 0.00 0.00 0.01 37 8 -0.05 -0.03 -0.01 -0.02 -0.02 0.00 0.01 0.00 0.00 38 1 0.16 0.07 -0.02 0.08 0.04 -0.01 0.00 0.00 0.00 39 6 0.03 0.03 -0.03 0.02 0.02 -0.01 0.00 0.00 0.00 40 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 41 8 0.01 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.00 42 6 0.04 0.04 -0.02 -0.01 -0.01 0.01 0.01 0.02 0.01 43 6 -0.02 -0.01 0.02 0.03 0.02 0.00 -0.02 0.01 -0.02 44 6 -0.03 0.01 -0.01 0.02 0.00 -0.03 -0.01 -0.01 0.01 45 6 0.05 -0.03 0.01 -0.01 0.00 0.01 0.00 -0.01 0.00 46 6 -0.04 0.02 0.03 0.04 0.00 -0.01 -0.03 0.00 0.00 47 1 0.01 0.01 -0.04 -0.01 -0.01 -0.01 0.02 0.04 0.02 48 1 -0.01 0.03 0.00 -0.01 -0.03 -0.06 0.02 0.03 0.06 49 1 0.05 0.02 0.01 -0.04 0.00 -0.01 0.00 0.01 0.00 50 1 -0.05 -0.01 0.04 0.09 0.02 -0.03 -0.06 -0.03 0.02 51 1 0.00 0.01 0.05 0.01 -0.01 -0.03 -0.02 0.03 -0.01 52 8 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.01 53 8 0.02 0.00 -0.05 -0.03 0.01 0.08 0.01 -0.01 -0.02 54 8 0.01 0.00 -0.01 -0.02 -0.01 0.02 0.01 0.00 -0.01 55 1 -0.02 -0.01 0.03 -0.03 0.01 0.02 -0.02 0.00 0.02 56 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 57 1 -0.14 -0.09 0.05 0.01 0.01 0.00 -0.01 -0.01 0.00 58 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 59 8 0.01 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.01 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 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 62 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 63 1 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 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 0.04 -0.05 -0.06 -0.08 0.09 0.08 0.10 -0.03 -0.05 66 6 0.04 -0.06 -0.03 -0.06 0.15 0.08 0.04 0.20 0.28 67 6 -0.05 0.01 0.02 0.08 -0.01 -0.05 -0.08 -0.03 -0.14 68 6 0.01 -0.02 -0.06 -0.03 0.03 0.09 -0.16 -0.07 -0.04 69 6 -0.04 0.04 0.08 0.08 -0.05 -0.11 0.01 0.16 0.04 70 1 0.18 -0.20 0.00 -0.35 0.33 0.00 0.11 -0.37 0.04 71 1 -0.15 0.08 -0.01 0.26 -0.14 0.00 0.07 -0.23 -0.08 72 1 -0.02 -0.04 -0.06 0.00 0.05 0.09 -0.20 -0.24 0.00 73 1 -0.10 0.15 0.04 0.19 -0.24 -0.05 -0.03 0.22 0.02 74 1 0.05 -0.11 -0.05 -0.06 0.21 0.12 0.14 -0.02 0.35 75 8 -0.02 0.06 0.02 0.02 -0.13 -0.04 -0.07 -0.11 0.00 76 8 0.00 0.00 0.02 0.00 0.00 -0.04 0.04 -0.05 -0.16 77 1 -0.06 0.05 0.15 0.10 -0.08 -0.24 -0.09 0.04 0.09 78 8 0.01 0.00 -0.01 -0.01 0.00 0.01 0.02 0.06 0.02 79 1 0.00 0.05 -0.01 0.01 -0.11 0.03 0.05 -0.37 0.08 80 8 0.02 -0.01 0.02 -0.02 0.01 -0.02 0.07 -0.02 0.05 81 1 -0.08 0.05 -0.02 0.13 -0.07 0.03 0.07 0.00 0.04 82 6 -0.01 0.01 0.06 0.03 -0.02 -0.10 -0.03 0.03 0.06 83 8 -0.02 0.06 -0.01 0.04 -0.11 0.01 0.00 0.04 -0.01 84 8 0.02 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.01 -0.01 85 6 0.00 -0.06 -0.01 0.01 0.11 0.01 0.00 -0.04 0.00 86 1 0.02 -0.05 -0.01 -0.04 0.10 0.02 0.02 -0.05 -0.01 87 1 0.01 0.03 0.01 -0.02 -0.05 -0.01 0.01 0.02 0.00 88 1 0.02 -0.05 0.01 -0.03 0.10 -0.02 0.02 -0.06 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.02 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 91 1 0.00 0.03 0.03 0.00 0.02 0.02 0.00 0.00 0.00 92 1 0.01 -0.01 0.00 0.01 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 0.00 139 140 141 A A A Frequencies -- 1072.9416 1084.9377 1089.2461 Red. masses -- 4.4081 2.9885 2.7223 Frc consts -- 2.9899 2.0726 1.9030 IR Inten -- 114.3637 138.8229 134.8088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.13 0.12 0.08 0.00 0.00 0.00 -0.01 -0.01 0.00 3 6 -0.11 -0.09 0.05 0.00 0.00 0.00 0.00 0.02 -0.01 4 6 -0.08 0.30 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 5 6 0.02 -0.04 0.06 0.00 0.00 0.00 -0.01 0.00 -0.01 6 1 -0.21 -0.36 0.36 0.00 0.00 0.00 0.01 0.02 -0.02 7 1 -0.09 0.29 -0.03 -0.01 -0.01 -0.02 0.02 -0.01 0.03 8 1 -0.18 -0.12 0.05 0.01 0.01 0.01 -0.01 -0.01 -0.01 9 1 0.25 0.21 -0.02 0.01 0.00 0.00 -0.03 -0.03 0.01 10 8 -0.03 -0.04 -0.12 0.00 0.00 0.00 0.00 0.01 0.01 11 8 0.04 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.07 -0.07 -0.03 0.01 -0.02 -0.01 -0.02 0.02 0.02 14 8 0.06 -0.18 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.04 0.19 0.21 0.00 0.02 0.01 0.01 -0.03 -0.02 16 6 0.03 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.05 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.05 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.04 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 23 6 0.00 0.06 -0.02 0.00 -0.01 0.00 -0.03 0.00 -0.01 24 6 -0.03 0.03 -0.02 -0.02 -0.02 0.02 0.01 0.02 -0.02 25 6 0.04 -0.03 0.02 0.01 0.01 0.00 -0.02 -0.01 -0.01 26 6 -0.01 0.00 -0.05 0.00 0.01 0.00 0.01 0.00 0.01 27 6 -0.07 -0.03 0.10 0.00 0.00 -0.01 0.01 0.02 0.00 28 1 0.04 0.06 -0.01 -0.04 -0.01 0.00 0.01 -0.02 -0.01 29 1 0.07 -0.02 0.04 0.01 0.00 -0.01 -0.02 0.00 0.00 30 1 -0.08 0.13 -0.05 0.00 0.00 0.00 0.02 -0.02 0.01 31 1 -0.02 -0.03 0.05 0.00 0.01 0.00 0.01 0.00 -0.01 32 1 0.00 0.03 -0.01 -0.04 -0.02 0.01 0.04 0.01 -0.01 33 8 0.02 -0.03 0.02 0.01 0.01 -0.01 0.01 -0.01 0.01 34 8 0.01 0.00 0.00 -0.02 0.01 0.01 0.03 -0.01 0.00 35 8 -0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 -0.05 -0.08 0.03 0.03 -0.01 -0.07 -0.07 0.04 37 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 38 1 -0.08 -0.04 0.01 0.01 0.00 0.00 0.00 0.00 0.00 39 6 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 41 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 -0.01 -0.01 -0.03 -0.02 0.00 0.02 -0.06 -0.09 43 6 0.00 0.00 0.00 0.01 0.01 0.03 -0.01 -0.03 -0.03 44 6 -0.01 0.00 0.00 0.05 0.01 0.00 -0.13 -0.02 -0.06 45 6 0.01 0.00 0.01 -0.04 0.04 -0.04 0.08 -0.10 0.13 46 6 -0.01 0.01 0.00 0.08 -0.04 0.00 -0.10 0.15 0.00 47 1 -0.01 -0.03 0.00 -0.02 0.03 -0.01 -0.04 -0.32 -0.09 48 1 -0.01 0.00 -0.01 0.01 -0.03 -0.04 -0.06 -0.02 -0.08 49 1 0.04 -0.03 0.03 -0.14 0.06 -0.10 0.38 -0.22 0.32 50 1 0.01 0.03 -0.01 0.12 -0.05 -0.03 -0.12 0.27 0.00 51 1 0.00 -0.01 0.00 0.01 0.00 0.01 0.04 -0.11 -0.01 52 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.03 0.06 53 8 0.00 0.00 0.00 -0.02 0.00 0.04 0.01 0.02 0.04 54 8 0.00 0.00 0.00 -0.03 -0.01 0.03 0.05 0.01 -0.05 55 1 -0.02 0.00 0.02 0.07 0.02 -0.10 -0.22 -0.03 0.27 56 8 0.00 0.00 0.00 -0.02 -0.02 0.01 0.05 0.04 -0.03 57 1 0.00 0.00 -0.01 0.12 0.07 -0.03 -0.26 -0.16 0.07 58 6 0.00 0.00 0.00 0.02 0.02 0.00 -0.05 -0.02 0.01 59 8 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.05 -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 -0.01 0.00 0.00 0.00 0.00 0.01 -0.03 0.02 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 63 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 65 6 0.01 0.00 -0.01 0.11 -0.04 0.04 0.02 0.00 0.00 66 6 0.00 0.01 0.03 -0.10 -0.13 0.03 -0.04 -0.01 -0.01 67 6 -0.01 0.00 -0.01 0.12 -0.03 -0.08 0.05 0.00 -0.02 68 6 -0.01 -0.01 0.00 0.00 -0.08 0.15 0.02 -0.05 0.06 69 6 0.00 0.02 0.00 -0.05 0.06 -0.13 0.00 0.03 -0.03 70 1 0.02 -0.04 0.00 0.34 -0.11 0.08 0.05 0.01 0.00 71 1 0.01 -0.02 -0.01 0.13 -0.10 -0.06 0.05 -0.02 -0.02 72 1 -0.02 -0.03 0.00 -0.03 -0.38 0.21 0.00 -0.19 0.09 73 1 -0.01 0.03 0.00 -0.17 0.21 -0.26 -0.03 0.09 -0.03 74 1 0.01 -0.01 0.03 -0.03 -0.21 0.17 -0.01 -0.04 0.05 75 8 -0.01 -0.01 0.00 0.02 0.10 0.01 0.00 0.00 0.00 76 8 0.00 0.00 -0.02 0.01 0.01 -0.02 0.00 0.01 0.00 77 1 -0.01 0.00 0.01 0.09 -0.10 -0.22 0.06 -0.05 -0.13 78 8 0.00 0.01 0.00 -0.01 0.06 0.01 0.00 0.01 0.00 79 1 0.00 -0.04 0.01 -0.04 -0.16 0.04 -0.01 -0.03 0.01 80 8 0.01 0.00 0.00 -0.06 0.03 -0.06 -0.04 0.02 -0.04 81 1 0.01 0.00 0.00 0.22 -0.14 0.03 0.09 -0.05 0.00 82 6 0.00 0.00 0.01 -0.01 0.01 0.02 0.00 0.00 0.00 83 8 0.00 0.00 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.01 -0.03 -0.01 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 88 1 0.00 -0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 89 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 90 1 -0.01 0.01 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 -0.01 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 0.00 142 143 144 A A A Frequencies -- 1095.0767 1104.4048 1106.4547 Red. masses -- 2.3374 3.4361 4.8894 Frc consts -- 1.6514 2.4693 3.5267 IR Inten -- 35.3154 166.0608 11.9885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.01 -0.01 0.00 -0.01 0.01 0.00 0.02 2 6 0.01 -0.03 0.04 0.00 0.01 0.00 0.01 -0.04 0.02 3 6 -0.02 0.07 -0.09 0.00 -0.01 -0.01 -0.01 0.04 0.00 4 6 0.09 0.10 0.14 0.00 0.00 0.01 0.01 0.01 0.01 5 6 -0.10 -0.04 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 0.09 0.02 -0.14 0.01 -0.03 0.00 0.01 0.06 -0.04 7 1 0.28 0.11 0.44 0.00 0.02 0.00 0.06 -0.02 0.09 8 1 -0.34 -0.27 -0.08 0.00 0.00 0.00 -0.07 -0.05 -0.01 9 1 -0.11 -0.13 0.13 0.02 0.02 0.00 -0.06 -0.08 0.04 10 8 0.01 0.03 -0.06 0.00 0.00 0.00 0.00 0.01 -0.01 11 8 -0.02 0.01 0.03 0.00 0.00 0.01 -0.01 0.02 -0.02 12 8 0.03 -0.04 -0.02 0.00 0.01 0.00 0.01 -0.02 -0.01 13 1 -0.17 0.23 0.18 -0.01 0.02 0.01 -0.02 0.01 0.02 14 8 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 0.07 -0.33 -0.21 0.00 -0.02 -0.01 0.00 -0.02 -0.01 16 6 0.03 0.02 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 17 8 -0.07 0.01 0.04 -0.02 0.00 0.01 0.02 0.00 -0.01 18 8 0.03 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 0.01 19 6 0.06 -0.01 -0.02 0.02 0.00 0.00 -0.02 0.00 0.01 20 1 0.03 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 21 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 22 1 0.06 -0.02 -0.02 0.02 -0.01 -0.01 -0.02 0.01 0.01 23 6 -0.02 -0.03 0.00 0.05 0.01 0.01 -0.06 -0.01 0.00 24 6 0.02 -0.03 0.01 0.04 0.00 -0.01 -0.08 0.01 0.01 25 6 -0.03 0.04 -0.01 0.00 -0.01 0.01 0.04 -0.02 -0.04 26 6 0.04 -0.01 0.03 -0.04 -0.01 -0.01 0.02 0.02 0.01 27 6 0.02 0.04 -0.04 0.00 -0.04 -0.01 0.01 0.03 0.00 28 1 -0.04 -0.04 0.00 0.06 0.06 0.03 -0.06 -0.05 -0.01 29 1 -0.08 0.03 -0.04 0.02 -0.01 0.02 0.03 -0.01 -0.03 30 1 0.12 -0.12 0.04 -0.07 0.02 -0.02 -0.01 0.01 -0.01 31 1 0.03 0.03 -0.04 0.00 -0.02 0.01 0.04 -0.01 -0.04 32 1 0.01 -0.03 0.01 0.09 0.02 0.01 -0.10 -0.01 0.00 33 8 0.00 0.01 -0.01 -0.04 0.01 0.00 0.04 -0.01 0.00 34 8 -0.02 0.00 0.00 0.00 0.01 -0.02 0.03 0.00 0.01 35 8 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.02 0.01 0.02 36 1 -0.01 0.05 0.06 -0.01 -0.04 -0.01 -0.01 -0.05 -0.02 37 8 -0.01 -0.01 -0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 38 1 -0.02 -0.02 0.00 0.04 0.03 0.00 0.03 0.01 -0.01 39 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 40 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 41 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.01 0.01 0.08 0.10 0.17 -0.01 -0.12 -0.04 43 6 0.00 0.00 0.01 0.11 0.01 0.01 -0.03 0.11 -0.06 44 6 0.00 0.01 0.00 -0.11 -0.02 0.06 0.04 -0.09 -0.05 45 6 -0.02 -0.01 0.00 0.12 0.08 -0.04 0.26 0.28 -0.05 46 6 0.01 -0.01 0.00 -0.12 -0.06 0.02 0.00 0.05 -0.04 47 1 0.00 0.03 0.00 0.13 0.19 0.19 0.06 -0.28 0.11 48 1 0.01 0.01 0.01 -0.28 -0.16 -0.11 -0.21 -0.28 -0.27 49 1 -0.04 0.00 -0.02 0.32 0.17 0.05 0.25 0.33 -0.06 50 1 0.00 -0.01 0.00 -0.20 -0.15 0.08 0.05 -0.18 -0.06 51 1 0.00 0.01 0.01 0.03 0.27 0.01 -0.04 0.11 -0.06 52 8 0.00 0.00 -0.01 -0.03 -0.03 -0.10 0.02 -0.01 0.09 53 8 0.00 0.00 0.00 -0.06 -0.03 -0.05 0.00 0.00 0.02 54 8 0.00 0.00 0.00 0.05 0.02 -0.04 -0.04 0.00 0.01 55 1 0.01 0.00 -0.02 0.05 0.04 -0.05 -0.05 0.01 0.01 56 8 0.01 0.01 0.00 -0.03 -0.05 0.03 -0.14 -0.17 0.08 57 1 0.00 0.01 0.00 -0.23 -0.18 0.11 -0.02 -0.11 0.09 58 6 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.02 -0.03 -0.01 59 8 0.00 -0.01 0.00 0.01 -0.02 0.01 -0.03 0.09 -0.01 60 8 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.01 -0.01 61 6 0.00 0.01 0.00 -0.01 0.02 0.00 0.02 -0.05 0.04 62 1 0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 -0.07 0.02 63 1 0.00 0.00 0.00 0.00 0.02 -0.02 0.03 -0.03 0.00 64 1 0.00 0.00 0.00 -0.01 0.04 -0.02 -0.02 0.04 -0.04 65 6 0.00 0.00 0.00 0.05 0.04 -0.01 -0.01 -0.01 0.01 66 6 0.00 0.00 0.00 -0.04 0.05 -0.04 0.02 -0.02 0.04 67 6 0.00 0.00 0.00 0.07 0.07 0.00 -0.05 -0.03 -0.01 68 6 0.00 0.00 0.00 0.02 -0.06 0.06 0.00 0.03 -0.03 69 6 0.00 0.00 0.00 -0.02 0.04 0.02 0.01 -0.03 -0.02 70 1 0.01 0.00 0.00 0.07 0.06 0.00 -0.04 -0.01 0.01 71 1 0.00 0.00 0.00 0.00 0.14 -0.02 -0.02 -0.07 0.01 72 1 0.00 0.00 0.00 -0.02 -0.19 0.09 0.03 0.11 -0.04 73 1 0.00 0.00 -0.01 0.00 0.04 0.05 0.00 -0.02 -0.02 74 1 0.00 0.00 0.00 0.03 -0.06 0.05 -0.01 0.03 -0.01 75 8 0.00 0.00 0.00 -0.02 -0.06 0.02 0.01 0.02 -0.01 76 8 0.00 0.00 0.00 -0.02 0.01 0.03 0.01 -0.01 -0.02 77 1 0.00 0.00 0.00 0.11 -0.09 -0.23 -0.07 0.05 0.14 78 8 0.00 0.00 0.00 -0.01 -0.06 -0.01 0.00 0.02 0.00 79 1 0.00 0.00 0.00 0.01 0.11 -0.04 -0.01 -0.07 0.02 80 8 0.00 0.00 0.00 -0.04 0.02 -0.03 0.02 -0.01 0.01 81 1 0.00 0.00 0.00 0.04 -0.03 -0.01 -0.04 -0.03 0.01 82 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 84 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 86 1 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 87 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 88 1 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 90 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 92 1 0.01 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 0.00 145 146 147 A A A Frequencies -- 1109.3853 1111.0660 1119.6207 Red. masses -- 4.4679 5.3859 2.9906 Frc consts -- 3.2398 3.9173 2.2088 IR Inten -- 106.9276 149.3404 100.3883 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.03 0.01 0.04 0.05 0.01 0.09 2 6 0.00 0.01 -0.01 0.02 -0.03 0.00 0.06 -0.11 0.05 3 6 0.01 -0.01 0.00 -0.02 0.05 0.05 -0.05 0.14 0.05 4 6 0.00 0.00 0.00 -0.02 -0.02 -0.03 0.01 0.00 -0.01 5 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 0.01 0.00 6 1 0.00 -0.02 0.01 -0.04 0.09 0.03 -0.02 0.29 -0.12 7 1 -0.02 0.01 -0.02 0.00 -0.08 0.02 0.20 -0.16 0.32 8 1 0.02 0.01 0.00 0.00 0.01 0.00 -0.26 -0.20 -0.02 9 1 0.02 0.02 -0.01 -0.10 -0.07 -0.04 -0.14 -0.20 -0.01 10 8 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.03 -0.05 11 8 0.00 -0.01 0.01 0.03 0.01 -0.07 -0.02 0.08 -0.07 12 8 0.00 0.01 0.00 0.01 -0.04 -0.01 0.03 -0.09 -0.03 13 1 0.00 0.00 0.00 0.05 -0.07 -0.03 -0.01 -0.03 0.01 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 -0.02 0.09 0.06 -0.02 0.05 0.05 16 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 0.00 17 8 -0.01 0.00 0.01 0.05 -0.01 -0.04 0.08 -0.02 -0.07 18 8 0.00 0.00 0.00 -0.02 0.00 0.02 -0.03 0.00 0.03 19 6 0.01 0.00 0.00 -0.05 0.01 0.01 -0.08 0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.03 21 1 0.00 0.00 0.00 0.04 0.00 -0.01 0.09 -0.01 -0.02 22 1 0.01 0.00 0.00 -0.07 0.02 0.04 -0.13 0.05 0.08 23 6 0.02 0.00 0.00 -0.22 0.00 -0.05 0.06 0.02 0.01 24 6 0.03 0.00 0.00 -0.03 0.09 -0.09 -0.02 0.04 0.00 25 6 -0.01 0.00 0.01 -0.06 0.00 0.00 0.10 -0.09 0.01 26 6 -0.02 0.00 0.00 0.31 0.12 0.02 -0.07 0.08 -0.07 27 6 0.00 -0.02 0.00 -0.05 0.18 0.09 0.00 -0.10 0.03 28 1 0.03 0.02 0.01 -0.04 -0.24 -0.15 0.07 0.09 0.04 29 1 0.00 0.00 0.01 -0.38 0.01 -0.11 0.09 -0.08 0.03 30 1 -0.01 0.00 0.00 0.38 0.11 0.06 -0.29 0.27 -0.11 31 1 -0.01 0.00 0.01 -0.03 -0.16 -0.05 0.13 -0.17 -0.12 32 1 0.06 0.00 0.01 -0.01 0.09 -0.07 -0.04 0.06 -0.02 33 8 -0.02 0.00 0.00 0.15 -0.10 0.07 -0.04 0.01 0.00 34 8 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.01 -0.01 -0.01 35 8 0.01 0.00 -0.01 0.01 0.00 -0.03 -0.03 0.03 0.05 36 1 -0.01 -0.02 0.01 -0.02 0.03 0.04 0.04 -0.09 -0.18 37 8 0.01 0.01 0.00 -0.14 -0.15 0.01 -0.01 0.00 0.01 38 1 0.01 0.01 0.00 -0.19 -0.19 0.02 0.17 0.10 -0.02 39 6 0.00 0.00 0.00 -0.01 -0.02 0.04 0.01 0.00 -0.01 40 8 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.01 0.01 0.00 41 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 42 6 0.03 0.06 0.04 0.01 0.06 0.07 0.00 0.02 0.01 43 6 0.16 0.04 0.03 0.05 -0.02 0.01 0.01 -0.02 0.01 44 6 -0.12 -0.03 0.03 -0.04 0.01 0.04 -0.01 0.01 0.01 45 6 0.01 -0.05 0.01 -0.02 -0.02 -0.02 -0.03 -0.03 0.00 46 6 -0.05 -0.01 0.03 -0.03 -0.04 0.01 -0.01 -0.02 0.01 47 1 0.02 0.10 0.01 0.03 0.16 0.06 0.00 0.05 -0.01 48 1 -0.19 -0.09 -0.06 -0.06 0.00 0.03 0.02 0.03 0.03 49 1 0.19 -0.04 0.10 0.04 -0.01 0.01 -0.01 -0.05 0.02 50 1 -0.09 0.02 0.05 -0.04 -0.05 0.02 0.01 0.03 0.00 51 1 0.13 0.20 0.06 0.02 0.07 0.01 0.00 -0.01 0.00 52 8 -0.02 -0.03 -0.03 -0.01 -0.01 -0.05 0.00 0.00 -0.02 53 8 -0.12 0.00 0.06 -0.02 -0.01 -0.01 0.00 0.00 0.00 54 8 0.06 0.02 -0.04 0.03 0.01 -0.02 0.01 0.00 0.00 55 1 -0.03 0.02 0.06 0.05 0.02 -0.05 0.01 0.00 0.00 56 8 0.03 0.02 -0.01 0.01 0.01 0.00 0.01 0.02 -0.01 57 1 -0.16 -0.10 0.06 -0.02 -0.01 0.01 0.02 0.03 -0.03 58 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 59 8 0.01 -0.03 0.00 0.01 -0.02 0.01 0.00 -0.01 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.01 0.02 -0.01 -0.01 0.02 -0.01 0.00 0.01 0.00 62 1 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.01 0.00 63 1 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 64 1 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 65 6 0.00 -0.07 0.12 0.02 0.00 0.01 0.00 0.00 0.00 66 6 0.02 -0.13 0.10 -0.01 0.01 -0.01 0.00 0.00 0.00 67 6 -0.09 -0.06 -0.03 0.01 0.02 0.00 0.01 0.00 0.00 68 6 -0.05 0.19 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 69 6 0.03 -0.14 -0.18 0.00 0.00 0.00 0.00 0.00 -0.01 70 1 -0.11 0.04 0.07 0.01 0.01 0.01 0.00 -0.01 0.00 71 1 0.01 -0.21 0.00 0.00 0.03 0.00 0.01 0.00 0.00 72 1 0.00 0.28 -0.05 -0.02 -0.02 0.01 -0.02 0.00 0.00 73 1 -0.01 -0.15 -0.26 0.00 -0.01 0.00 0.00 -0.01 -0.01 74 1 -0.05 0.01 0.00 0.01 -0.02 0.02 0.00 0.00 0.00 75 8 0.05 0.13 -0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 76 8 0.04 -0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.18 0.12 0.35 0.02 -0.01 -0.04 0.01 0.00 -0.01 78 8 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 79 1 -0.04 -0.25 0.06 0.00 0.02 -0.01 0.00 0.00 0.00 80 8 0.06 -0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.03 -0.02 0.03 0.01 0.01 0.00 0.00 0.01 0.00 82 6 0.02 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 83 8 -0.03 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 6 -0.01 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.01 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 0.00 91 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 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 -- 1124.6862 1128.1102 1135.4233 Red. masses -- 3.8482 2.9467 3.7304 Frc consts -- 2.8680 2.2095 2.8335 IR Inten -- 156.3402 116.2716 159.9037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.02 -0.01 -0.03 0.00 0.00 0.00 2 6 0.01 0.00 0.00 -0.06 -0.02 0.04 0.01 0.00 0.00 3 6 -0.01 0.02 0.01 0.08 -0.13 -0.08 -0.01 0.01 0.00 4 6 0.00 0.00 -0.01 0.01 0.02 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 6 1 -0.02 0.03 0.01 0.14 -0.23 -0.03 -0.01 0.02 0.00 7 1 0.01 -0.03 0.02 -0.12 0.23 -0.18 0.01 -0.02 0.02 8 1 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 -0.01 -0.01 0.07 0.00 0.00 -0.01 10 8 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 11 8 0.01 0.00 -0.01 -0.03 0.02 0.04 0.00 0.00 0.00 12 8 0.01 -0.01 0.00 -0.04 0.10 0.03 0.00 -0.01 0.00 13 1 0.01 -0.02 -0.01 -0.05 0.10 0.03 0.00 -0.01 0.00 14 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.03 0.02 0.06 -0.21 -0.16 -0.01 0.02 0.01 16 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 -0.01 -0.02 0.00 0.02 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 19 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 21 1 0.01 0.00 0.00 -0.03 0.00 0.01 -0.01 0.00 0.00 22 1 -0.01 0.00 0.01 0.04 -0.01 -0.02 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 0.00 0.00 24 6 -0.02 -0.02 0.02 0.01 0.05 -0.06 -0.01 -0.01 0.01 25 6 0.00 0.02 -0.02 0.05 -0.07 0.08 0.01 0.00 0.00 26 6 0.00 -0.04 0.01 0.02 0.20 -0.07 0.01 0.01 0.00 27 6 -0.01 0.02 0.01 0.08 -0.09 -0.06 0.00 -0.01 0.00 28 1 -0.04 -0.02 -0.01 0.11 0.06 0.04 -0.01 0.00 0.00 29 1 0.04 0.01 -0.01 -0.14 -0.04 0.04 -0.01 0.00 0.00 30 1 0.02 -0.05 0.02 -0.11 0.24 -0.10 0.01 0.02 0.00 31 1 0.00 0.08 0.02 0.02 -0.35 -0.09 0.00 0.00 0.00 32 1 -0.02 -0.03 0.02 -0.05 0.12 -0.10 -0.01 0.00 0.01 33 8 0.00 0.01 -0.01 0.00 -0.02 0.03 0.00 0.01 0.00 34 8 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.01 0.00 0.00 35 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 36 1 -0.01 0.02 0.03 0.08 -0.08 -0.20 0.01 0.01 -0.01 37 8 0.02 0.01 -0.01 -0.10 -0.07 0.03 -0.01 0.00 0.00 38 1 -0.07 -0.04 0.01 0.40 0.21 -0.07 0.00 0.00 0.00 39 6 0.00 -0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 42 6 -0.04 -0.04 -0.10 -0.01 -0.02 -0.03 -0.03 -0.03 -0.08 43 6 0.05 0.07 0.00 0.00 0.01 -0.01 0.05 0.00 0.01 44 6 -0.02 -0.03 0.01 0.00 -0.01 0.00 -0.05 -0.01 0.06 45 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 0.00 -0.04 46 6 0.04 0.03 0.01 0.02 0.01 -0.01 0.05 0.01 0.02 47 1 -0.06 -0.07 -0.10 -0.01 -0.02 -0.02 -0.06 -0.06 -0.11 48 1 0.00 0.00 0.05 0.01 0.00 0.01 -0.07 0.02 0.09 49 1 -0.07 -0.02 -0.04 0.00 -0.04 0.01 -0.02 -0.02 -0.04 50 1 0.06 -0.01 0.00 0.03 0.02 -0.02 0.07 0.00 0.01 51 1 0.08 0.03 0.04 0.00 -0.01 0.00 0.10 -0.03 0.06 52 8 0.01 -0.02 0.08 0.01 0.00 0.02 0.01 0.01 0.06 53 8 -0.05 0.00 0.02 0.00 0.00 0.01 -0.02 0.00 -0.04 54 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.03 0.01 -0.02 55 1 -0.04 -0.01 0.05 -0.01 0.00 0.01 0.07 0.01 -0.06 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 57 1 0.07 0.04 -0.02 0.05 0.04 -0.03 0.08 0.06 -0.03 58 6 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.03 0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 60 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 61 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 62 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 63 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 64 1 0.01 -0.03 0.02 0.00 0.00 0.00 0.01 -0.03 0.02 65 6 0.10 -0.03 0.04 0.01 0.00 0.00 0.11 0.09 0.00 66 6 -0.03 0.03 -0.03 0.00 0.00 0.00 0.01 0.02 0.16 67 6 0.10 0.24 0.02 0.01 0.03 0.00 -0.17 0.12 0.00 68 6 -0.16 0.10 -0.06 -0.02 0.01 -0.01 0.23 -0.01 0.06 69 6 -0.04 -0.01 -0.09 0.00 0.00 -0.01 -0.10 -0.11 -0.01 70 1 0.17 -0.13 0.07 0.02 -0.02 0.01 0.14 0.26 -0.03 71 1 0.08 0.46 -0.02 0.01 0.06 0.00 -0.31 0.22 -0.04 72 1 -0.33 -0.02 -0.06 -0.04 0.00 -0.01 0.47 0.09 0.09 73 1 0.02 -0.20 -0.16 0.00 -0.03 -0.02 -0.20 0.12 -0.01 74 1 0.13 -0.20 0.17 0.02 -0.02 0.02 0.02 -0.09 0.13 75 8 -0.02 -0.03 0.01 0.00 0.00 0.00 -0.03 -0.04 0.02 76 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.03 -0.03 -0.08 77 1 0.11 -0.07 -0.23 0.01 -0.01 -0.02 -0.13 0.10 0.25 78 8 -0.02 -0.20 -0.03 0.00 -0.03 0.00 0.01 -0.09 -0.01 79 1 0.04 0.23 -0.11 0.00 0.03 -0.01 0.04 0.11 -0.05 80 8 0.09 -0.05 0.08 0.01 -0.01 0.01 -0.08 0.03 -0.07 81 1 0.02 0.01 0.05 0.00 0.00 0.01 0.10 -0.03 -0.03 82 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.02 0.02 -0.03 83 8 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 85 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.02 0.01 0.00 86 1 0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 0.01 87 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.12 -0.01 88 1 0.01 -0.03 0.00 0.00 0.00 0.00 -0.03 0.04 -0.02 89 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 90 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 91 1 0.00 0.01 0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 92 1 0.00 0.00 0.00 -0.01 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 0.00 151 152 153 A A A Frequencies -- 1144.0645 1147.5832 1148.6617 Red. masses -- 2.6958 4.6778 4.4502 Frc consts -- 2.0789 3.6296 3.4595 IR Inten -- 243.4881 127.2545 36.0613 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.04 0.11 0.00 0.00 0.01 -0.01 0.00 -0.01 2 6 -0.05 0.00 0.03 0.06 0.03 -0.05 0.02 0.01 -0.02 3 6 0.08 -0.12 -0.04 -0.04 0.05 0.04 -0.02 0.03 0.01 4 6 -0.03 0.01 0.03 -0.01 -0.01 -0.02 0.00 0.00 -0.01 5 6 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 6 1 0.17 -0.16 -0.07 -0.10 0.12 0.03 -0.04 0.05 0.01 7 1 -0.10 0.25 -0.08 0.08 -0.16 0.13 0.04 -0.07 0.05 8 1 -0.33 -0.24 -0.04 0.01 0.00 0.00 0.04 0.03 0.01 9 1 -0.16 -0.05 -0.03 0.04 0.06 -0.15 0.03 0.02 -0.04 10 8 -0.01 0.02 -0.08 -0.02 -0.01 0.00 0.00 0.00 0.01 11 8 0.03 0.01 -0.04 0.00 -0.01 0.01 0.00 0.00 0.01 12 8 -0.03 0.08 0.03 0.02 -0.04 -0.01 0.01 -0.02 -0.01 13 1 0.00 -0.01 -0.04 0.03 -0.04 -0.01 0.01 -0.01 0.00 14 8 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 0.09 -0.32 -0.23 -0.05 0.17 0.12 -0.02 0.08 0.06 16 6 -0.01 0.02 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.10 -0.04 -0.09 0.00 0.00 0.00 -0.01 0.00 0.01 18 8 -0.05 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.12 0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.20 -0.03 0.04 0.00 0.00 0.00 -0.03 0.00 0.00 21 1 0.27 -0.07 -0.03 0.00 0.00 0.00 -0.03 0.01 0.00 22 1 -0.31 0.10 0.22 0.00 0.00 0.00 0.04 -0.01 -0.03 23 6 0.02 0.02 -0.01 0.21 -0.01 0.00 0.06 -0.01 0.01 24 6 0.01 -0.05 0.00 0.19 -0.06 -0.08 0.01 -0.04 0.00 25 6 -0.05 0.07 0.04 -0.14 0.09 0.17 -0.02 0.04 0.06 26 6 -0.01 -0.05 0.00 0.10 0.09 -0.04 0.02 0.04 -0.01 27 6 -0.04 0.00 0.04 -0.07 -0.08 0.04 -0.01 -0.03 0.00 28 1 -0.05 -0.01 -0.02 0.17 0.01 0.01 0.00 0.00 0.01 29 1 0.00 0.09 0.08 -0.36 0.15 0.12 -0.08 0.05 0.03 30 1 0.11 -0.10 0.03 0.32 0.17 0.06 0.09 0.04 0.01 31 1 0.01 0.13 0.04 -0.04 -0.04 0.03 -0.01 -0.02 0.01 32 1 0.02 -0.07 0.01 0.16 0.07 -0.12 0.02 0.00 0.00 33 8 -0.01 0.01 -0.01 -0.14 0.05 0.00 -0.03 0.02 -0.01 34 8 -0.01 0.01 0.00 -0.12 0.00 0.06 -0.04 0.00 0.00 35 8 0.03 -0.02 -0.04 0.08 -0.05 -0.10 0.02 -0.02 -0.03 36 1 0.01 0.02 0.04 0.08 0.01 -0.03 0.06 0.03 -0.04 37 8 0.03 0.02 -0.01 -0.06 -0.06 0.01 -0.02 -0.02 0.01 38 1 -0.13 -0.07 0.02 -0.19 -0.13 0.02 -0.02 -0.02 0.00 39 6 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 40 8 0.00 0.00 0.00 -0.02 0.04 0.02 -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 0.00 0.00 0.00 0.02 -0.03 0.01 -0.06 -0.06 -0.16 43 6 0.01 0.00 0.00 -0.04 0.05 0.01 0.14 -0.01 -0.05 44 6 -0.01 0.00 0.01 0.08 -0.01 -0.08 -0.16 -0.04 0.17 45 6 0.00 0.01 -0.01 0.05 0.02 0.05 -0.03 0.03 -0.12 46 6 0.01 0.00 0.00 0.01 0.04 -0.08 0.11 0.00 0.04 47 1 0.00 -0.02 0.00 0.03 -0.09 0.05 -0.09 -0.12 -0.17 48 1 -0.03 0.00 0.01 0.10 -0.07 -0.17 -0.31 0.06 0.32 49 1 0.02 0.01 0.00 0.00 0.00 0.03 0.07 0.05 -0.07 50 1 -0.01 -0.01 0.01 -0.08 0.01 -0.02 0.11 -0.04 0.05 51 1 0.01 -0.01 -0.01 -0.04 0.07 0.02 0.17 -0.12 -0.04 52 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 0.01 0.12 53 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.09 -0.02 -0.06 54 8 0.01 0.00 0.00 -0.05 -0.02 0.03 0.09 0.05 -0.06 55 1 0.02 0.00 -0.01 -0.08 -0.01 0.06 0.15 0.02 -0.11 56 8 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.02 -0.02 0.03 57 1 0.00 0.00 0.01 -0.06 -0.05 0.03 0.18 0.11 -0.04 58 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.04 0.01 59 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 61 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 62 1 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.04 0.00 63 1 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 0.03 64 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 -0.06 0.03 65 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 -0.01 66 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.03 0.07 -0.13 67 6 0.00 -0.01 0.00 -0.01 0.03 0.00 0.05 -0.15 0.02 68 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 69 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 0.05 0.03 70 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 0.00 71 1 0.00 -0.02 0.00 -0.01 0.06 -0.01 0.08 -0.32 0.05 72 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.01 73 1 0.00 0.01 0.01 -0.02 -0.01 -0.03 0.09 0.02 0.12 74 1 0.00 0.01 -0.01 0.00 -0.02 0.04 -0.03 0.10 -0.25 75 8 0.00 0.00 0.00 0.01 0.01 0.00 -0.05 -0.05 0.01 76 8 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.01 0.07 77 1 0.00 0.00 0.00 -0.01 0.01 0.02 0.05 -0.04 -0.07 78 8 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.10 0.02 79 1 0.00 -0.01 0.00 0.00 0.02 -0.01 -0.02 -0.09 0.05 80 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 81 1 0.00 0.00 0.00 0.00 -0.03 0.01 -0.02 0.06 -0.02 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 89 6 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.01 -0.01 90 1 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 91 1 0.00 0.01 0.01 0.00 0.03 0.03 0.00 0.01 0.01 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 0.00 154 155 156 A A A Frequencies -- 1156.0836 1166.4628 1178.7800 Red. masses -- 4.3033 3.9905 1.3856 Frc consts -- 3.3887 3.1991 1.1344 IR Inten -- 142.2954 85.5493 67.1224 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 2 6 -0.04 0.00 0.03 0.00 -0.01 0.00 0.01 0.04 -0.03 3 6 0.03 -0.05 -0.02 0.00 0.00 0.00 -0.01 0.02 0.00 4 6 0.00 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 0.01 6 1 0.08 -0.12 0.00 0.00 0.00 -0.01 -0.03 0.03 0.01 7 1 -0.08 0.13 -0.13 0.00 0.01 0.00 0.03 -0.07 0.04 8 1 0.01 0.01 0.00 -0.01 -0.01 0.00 0.04 0.02 0.01 9 1 -0.04 -0.03 0.10 -0.01 -0.01 0.01 0.06 0.08 -0.05 10 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 11 8 0.03 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.03 0.05 12 8 -0.01 0.04 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 13 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 14 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.03 -0.12 -0.09 0.00 -0.01 -0.01 -0.02 0.07 0.05 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.00 0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.10 -0.07 20 1 0.02 0.00 0.00 0.00 0.00 0.00 0.63 -0.25 -0.28 21 1 0.02 -0.01 0.00 0.00 0.00 0.00 -0.11 -0.14 0.30 22 1 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.38 -0.11 0.27 23 6 0.21 -0.11 0.02 -0.05 0.02 -0.01 0.00 -0.01 0.00 24 6 0.01 0.08 0.05 0.00 0.02 -0.01 0.00 0.01 0.00 25 6 0.09 -0.16 -0.21 0.00 -0.01 0.00 0.01 -0.01 -0.01 26 6 0.16 0.02 0.10 -0.02 -0.01 -0.01 0.01 0.01 0.01 27 6 -0.14 0.06 -0.02 0.02 0.01 0.01 0.02 0.00 -0.03 28 1 0.20 -0.13 0.01 -0.01 0.01 -0.01 0.03 0.01 0.01 29 1 -0.18 -0.23 -0.34 0.05 -0.01 0.02 -0.01 -0.02 -0.03 30 1 0.07 0.27 0.11 -0.05 -0.03 -0.02 0.00 -0.03 0.00 31 1 -0.03 0.21 -0.08 0.00 -0.03 0.00 -0.05 -0.03 0.03 32 1 -0.07 0.11 0.00 -0.01 0.01 -0.01 -0.01 0.02 -0.01 33 8 -0.13 0.08 -0.04 0.03 -0.02 0.01 0.00 0.00 0.00 34 8 0.03 -0.02 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 35 8 -0.09 0.06 0.10 0.00 0.00 0.00 -0.01 0.00 0.01 36 1 -0.08 0.04 0.06 -0.03 -0.02 0.02 0.00 0.00 0.00 37 8 -0.03 -0.05 -0.01 0.01 0.01 0.00 -0.01 0.00 0.00 38 1 -0.33 -0.23 0.07 0.05 0.04 -0.01 0.08 0.04 -0.01 39 6 0.02 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 40 8 -0.04 0.06 0.03 0.01 -0.01 -0.01 0.00 -0.01 0.01 41 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 43 6 0.02 0.02 0.01 0.11 0.17 0.12 0.00 0.00 0.00 44 6 0.00 0.00 -0.01 0.12 0.00 -0.13 0.00 0.00 0.00 45 6 0.00 -0.01 0.01 0.01 -0.05 0.08 0.00 0.00 0.00 46 6 -0.01 0.00 0.01 -0.03 0.04 -0.03 0.00 0.00 0.00 47 1 -0.01 -0.02 -0.03 -0.02 0.05 -0.05 0.00 0.00 0.00 48 1 0.02 0.00 -0.01 0.30 -0.08 -0.27 0.00 0.00 0.00 49 1 -0.03 0.01 -0.01 -0.21 -0.11 -0.03 0.00 0.00 0.00 50 1 0.01 0.03 -0.01 -0.05 -0.01 -0.02 0.01 0.00 0.00 51 1 0.03 0.02 0.02 0.17 0.33 0.25 0.00 0.00 0.00 52 8 0.00 -0.01 0.01 0.01 -0.06 0.03 0.00 0.00 0.00 53 8 -0.02 -0.01 -0.01 -0.11 -0.05 -0.08 0.00 0.00 0.00 54 8 0.00 0.00 0.00 -0.07 -0.03 0.05 0.00 0.00 0.00 55 1 -0.02 0.00 0.02 -0.18 -0.02 0.15 0.00 0.00 0.00 56 8 0.01 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 0.00 57 1 -0.02 -0.01 0.00 -0.07 -0.04 0.00 0.00 0.00 0.00 58 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 -0.02 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 0.01 -0.01 0.00 0.00 0.00 62 1 0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 64 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 65 6 0.01 0.00 0.00 0.17 0.04 0.00 0.00 0.00 0.00 66 6 0.00 0.01 -0.01 0.03 0.10 -0.10 0.00 0.00 0.00 67 6 0.00 -0.02 0.00 0.00 -0.11 0.03 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.04 0.04 0.02 0.00 0.00 0.00 69 6 0.00 0.00 0.00 -0.07 -0.01 -0.04 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.21 -0.01 0.03 0.00 0.00 0.00 71 1 0.01 -0.03 0.01 -0.03 -0.23 0.04 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.13 0.15 0.01 0.00 0.00 0.00 73 1 0.00 0.00 0.00 -0.09 -0.01 -0.10 0.00 0.00 0.00 74 1 -0.01 0.01 -0.03 -0.02 0.02 -0.28 0.00 0.00 0.00 75 8 -0.01 -0.01 0.00 -0.10 -0.09 0.04 0.00 0.00 0.00 76 8 0.00 0.00 0.01 -0.02 0.00 0.06 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 78 8 0.00 0.01 0.00 0.00 0.06 0.02 0.00 0.00 0.00 79 1 0.00 -0.01 0.01 0.00 -0.01 0.03 0.00 0.00 0.00 80 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 81 1 0.00 0.00 0.00 -0.05 0.03 -0.03 0.00 0.00 0.00 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 0.02 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 -0.05 -0.01 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 89 6 -0.01 -0.03 -0.04 0.00 0.01 0.01 0.01 0.02 -0.01 90 1 0.02 -0.06 0.00 -0.01 0.01 0.00 -0.04 0.08 0.10 91 1 -0.02 0.09 0.09 0.00 -0.02 -0.01 -0.03 -0.04 0.03 92 1 0.05 -0.02 -0.03 -0.01 0.00 0.00 0.01 -0.12 -0.07 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 -- 1179.7143 1181.6640 1182.7442 Red. masses -- 1.2722 1.2734 1.3080 Frc consts -- 1.0432 1.0476 1.0780 IR Inten -- 0.0577 1.9266 1.4311 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 -0.01 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 0.01 -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 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.13 0.06 0.07 0.01 -0.01 -0.01 0.00 0.00 0.00 21 1 0.04 0.03 -0.07 -0.01 0.00 0.01 0.00 0.00 0.00 22 1 0.07 0.03 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 -0.03 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 43 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 48 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 49 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.01 0.01 50 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.02 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 58 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.06 0.02 -0.01 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 -0.13 -0.04 0.02 0.00 0.00 0.00 62 1 0.01 -0.01 0.00 0.36 -0.40 0.25 0.00 0.00 0.00 63 1 0.00 0.01 -0.01 -0.10 0.64 -0.32 0.00 -0.01 0.00 64 1 0.01 0.00 0.00 0.30 -0.03 -0.04 -0.01 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.01 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.04 74 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 75 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 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 0.00 -0.01 0.01 0.02 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 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 0.00 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 0.01 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.06 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 -0.01 0.13 86 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.66 -0.11 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.28 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.62 -0.21 89 6 0.07 0.09 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 90 1 -0.20 0.36 0.50 0.00 -0.01 -0.01 0.00 0.00 0.00 91 1 -0.14 -0.17 0.17 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.05 -0.58 -0.33 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 0.00 160 161 162 A A A Frequencies -- 1185.0232 1187.3014 1199.1593 Red. masses -- 4.1594 2.1228 1.5718 Frc consts -- 3.4414 1.7631 1.3317 IR Inten -- 104.8019 114.1148 25.8744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.02 0.01 0.02 -0.07 -0.04 -0.07 2 6 0.00 0.00 0.00 0.01 0.13 -0.09 0.01 -0.05 0.05 3 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 0.02 -0.02 4 6 0.00 0.00 0.00 -0.02 0.01 0.01 0.05 -0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.02 -0.01 6 1 -0.01 -0.01 0.01 -0.02 0.11 -0.07 -0.06 -0.16 0.17 7 1 0.00 -0.01 -0.01 0.09 -0.11 0.19 -0.05 -0.04 -0.16 8 1 0.03 0.03 0.00 -0.13 -0.13 -0.01 0.31 0.23 0.02 9 1 0.01 0.00 0.01 0.06 0.20 -0.24 0.06 -0.07 0.19 10 8 0.00 0.00 0.01 -0.03 -0.02 -0.05 0.02 0.00 0.03 11 8 0.00 0.00 0.00 -0.01 -0.09 0.13 -0.01 0.04 -0.04 12 8 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 -0.01 -0.01 13 1 -0.01 0.01 0.01 0.04 -0.06 -0.04 -0.09 0.15 0.10 14 8 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 15 1 0.00 0.01 0.01 -0.02 0.07 0.06 -0.02 0.08 0.05 16 6 0.00 0.00 0.00 0.01 0.03 0.05 0.03 0.04 0.06 17 8 0.00 0.00 0.00 0.03 0.03 -0.02 0.01 0.02 0.04 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 -0.05 -0.08 -0.02 -0.04 -0.06 -0.08 20 1 0.01 -0.01 -0.01 -0.20 0.19 0.29 0.10 0.12 0.21 21 1 -0.01 0.00 0.01 0.50 -0.02 -0.29 0.53 -0.11 -0.19 22 1 0.00 -0.01 0.00 -0.08 0.23 0.10 -0.29 0.23 0.27 23 6 0.02 -0.01 0.00 0.00 -0.03 0.01 -0.01 0.01 0.00 24 6 0.00 -0.01 0.00 -0.01 0.03 0.00 0.01 0.00 0.00 25 6 0.00 0.01 0.01 0.02 -0.03 -0.03 0.00 0.01 0.01 26 6 0.01 0.01 0.00 0.02 0.03 0.02 -0.01 -0.01 -0.01 27 6 -0.01 -0.01 0.00 0.05 0.00 -0.09 -0.01 0.00 0.03 28 1 0.00 -0.01 0.00 0.06 0.01 0.03 -0.01 0.02 0.00 29 1 -0.03 0.02 0.00 -0.03 -0.06 -0.07 0.01 0.01 0.02 30 1 0.04 0.02 0.01 0.02 -0.10 0.00 -0.03 0.04 -0.01 31 1 0.01 0.02 -0.01 -0.16 -0.05 0.11 0.07 -0.01 -0.06 32 1 0.01 -0.01 0.00 -0.04 0.03 -0.02 0.03 0.00 0.01 33 8 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 35 8 0.00 0.00 -0.01 -0.01 0.01 0.02 0.00 0.00 0.00 36 1 0.01 0.01 -0.01 -0.01 0.01 0.02 0.01 -0.01 -0.02 37 8 0.00 -0.01 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 38 1 -0.03 -0.02 0.01 0.19 0.11 -0.04 -0.05 -0.03 0.01 39 6 0.00 0.00 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 40 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.16 -0.12 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.03 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 6 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.05 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.12 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 49 1 0.15 0.07 0.06 -0.01 0.01 0.00 0.00 0.00 0.00 50 1 0.02 0.06 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 51 1 -0.19 -0.19 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 52 8 -0.01 0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.13 0.06 0.17 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.09 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 56 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.04 -0.03 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 58 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 63 1 0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 64 1 -0.03 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.19 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.04 0.10 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 67 6 -0.01 -0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.01 0.08 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 69 6 -0.08 -0.06 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.31 -0.11 0.03 0.01 0.00 0.00 0.00 0.00 0.00 71 1 0.07 -0.10 0.06 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.14 0.22 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 73 1 -0.10 -0.10 -0.28 0.00 0.00 -0.01 0.00 0.00 0.00 74 1 -0.02 -0.02 -0.31 0.00 0.00 -0.01 0.00 0.00 0.01 75 8 -0.10 -0.09 0.05 0.00 0.00 0.00 0.00 0.00 0.00 76 8 -0.02 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.05 0.05 0.13 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 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.01 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 82 6 -0.03 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 8 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 84 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.03 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.05 -0.22 0.05 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.02 -0.13 0.09 0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.05 0.25 0.05 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 90 1 0.00 0.00 0.01 0.01 -0.02 -0.05 0.00 -0.01 0.01 91 1 0.00 0.01 0.01 0.02 -0.01 -0.03 -0.01 0.02 0.02 92 1 0.01 -0.01 -0.01 -0.01 0.04 0.02 0.01 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 164 165 A A A Frequencies -- 1211.5446 1217.1045 1217.9763 Red. masses -- 4.0636 1.5026 1.3219 Frc consts -- 3.5143 1.3115 1.1554 IR Inten -- 120.9125 5.1073 27.7146 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 0.07 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 -0.08 -0.06 0.00 0.02 0.02 0.00 0.01 0.01 0.00 9 1 -0.02 -0.02 0.06 0.00 -0.01 0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 0.00 -0.02 0.00 0.01 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 0.04 -0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 -0.10 -0.07 0.00 0.01 0.01 0.00 0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 23 6 -0.09 0.03 -0.03 0.03 -0.01 -0.01 0.01 0.00 0.00 24 6 0.31 0.12 -0.01 -0.04 -0.02 0.01 -0.03 -0.01 0.00 25 6 0.00 -0.11 -0.06 0.00 0.01 0.00 0.00 0.01 0.00 26 6 -0.03 -0.09 0.03 0.01 0.01 0.00 0.00 0.01 0.00 27 6 0.01 0.07 0.02 -0.01 -0.01 -0.01 0.00 -0.01 0.00 28 1 0.21 0.01 -0.04 -0.02 -0.16 -0.08 -0.02 -0.03 -0.01 29 1 -0.15 -0.15 -0.13 0.00 0.01 0.00 0.01 0.01 0.01 30 1 -0.39 -0.05 -0.09 0.07 0.02 0.02 0.04 0.01 0.01 31 1 -0.03 -0.11 -0.01 0.01 0.05 0.00 0.00 0.02 0.00 32 1 0.31 0.16 -0.02 -0.04 -0.02 0.00 -0.03 -0.01 0.00 33 8 0.01 -0.07 0.05 -0.01 0.02 -0.01 0.00 0.01 0.00 34 8 -0.23 0.01 0.05 0.03 0.00 -0.01 0.02 0.00 0.00 35 8 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.05 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 37 8 0.05 0.04 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 38 1 0.00 0.01 0.01 -0.04 -0.03 0.01 -0.01 0.00 0.00 39 6 -0.03 0.03 0.02 -0.05 0.05 0.03 -0.01 0.01 0.01 40 8 -0.01 -0.02 -0.03 -0.06 0.00 -0.06 -0.01 0.00 -0.01 41 8 0.01 0.00 0.01 0.03 0.00 0.02 0.01 0.00 0.00 42 6 0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.06 -0.01 -0.05 -0.01 0.00 0.01 -0.01 0.00 0.00 47 1 0.02 -0.06 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.01 48 1 -0.12 -0.05 -0.03 0.02 0.01 0.01 0.00 -0.01 -0.02 49 1 0.04 0.06 -0.02 -0.01 -0.01 0.00 0.01 -0.01 0.01 50 1 0.10 0.06 -0.07 -0.01 -0.01 0.01 0.00 0.02 0.00 51 1 -0.03 -0.04 -0.04 0.00 0.00 0.01 0.00 0.01 0.00 52 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.07 0.01 -0.07 -0.01 0.00 0.01 0.00 0.00 0.00 56 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.03 -0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 58 6 -0.02 0.05 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 59 8 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.02 60 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 61 6 -0.01 -0.01 -0.03 0.00 0.01 0.02 0.00 -0.01 -0.03 62 1 0.02 0.07 0.02 0.00 -0.08 -0.01 -0.01 0.12 0.01 63 1 -0.03 0.06 0.04 0.02 -0.04 -0.03 -0.03 0.07 0.05 64 1 0.06 -0.14 0.08 -0.03 0.09 -0.05 0.04 -0.13 0.07 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 66 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 67 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 -0.01 68 6 -0.01 0.00 0.00 0.01 0.01 0.00 -0.03 -0.03 0.01 69 6 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.04 -0.01 70 1 0.00 -0.03 0.01 0.00 0.02 -0.01 0.00 -0.02 0.01 71 1 0.09 0.02 0.01 -0.09 -0.02 -0.01 0.33 0.08 0.04 72 1 0.05 -0.01 0.01 -0.05 0.02 -0.02 0.23 -0.05 0.08 73 1 0.02 -0.03 0.00 -0.02 0.03 0.00 0.07 -0.11 0.01 74 1 -0.04 0.03 -0.08 0.04 -0.03 0.08 -0.15 0.11 -0.29 75 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 77 1 -0.04 0.03 0.09 0.04 -0.03 -0.09 -0.15 0.13 0.36 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 80 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 81 1 0.05 -0.03 0.02 -0.05 0.03 -0.01 0.19 -0.09 0.05 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 83 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.06 0.01 0.01 84 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 85 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 -0.02 86 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.21 -0.18 -0.04 87 1 0.00 0.00 0.00 0.00 -0.04 0.00 -0.02 0.45 0.03 88 1 0.00 0.00 0.00 -0.02 0.02 -0.01 0.18 -0.19 0.10 89 6 0.04 0.00 0.04 0.12 -0.02 0.08 0.02 0.00 0.01 90 1 -0.09 0.14 -0.02 -0.26 0.35 -0.01 -0.04 0.06 0.00 91 1 0.06 -0.22 -0.20 0.15 -0.51 -0.44 0.02 -0.08 -0.07 92 1 -0.15 0.09 0.05 -0.36 0.20 0.09 -0.06 0.03 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 -- 1218.6289 1219.1700 1238.0546 Red. masses -- 1.4866 1.3159 1.1765 Frc consts -- 1.3007 1.1524 1.0624 IR Inten -- 4.5381 49.7775 39.5709 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 -0.05 -0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.06 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 0.00 0.01 0.00 0.00 0.00 0.00 0.35 -0.26 -0.10 7 1 0.00 0.01 0.00 0.00 0.00 0.00 0.15 -0.45 0.28 8 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 0.21 0.13 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 15 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.14 0.49 0.34 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 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 23 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 24 6 0.03 0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.00 25 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 26 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 28 1 0.02 0.02 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 29 1 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 30 1 -0.04 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 31 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.04 0.00 32 1 0.03 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 33 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.01 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 -0.03 -0.02 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.01 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 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.03 0.05 -0.06 0.02 -0.02 0.03 0.00 0.00 0.00 48 1 0.00 0.02 0.03 -0.01 -0.01 -0.01 -0.01 0.00 0.00 49 1 -0.02 0.00 -0.01 0.01 0.01 0.00 -0.01 0.02 -0.01 50 1 -0.01 -0.04 0.01 0.01 0.02 -0.01 0.01 0.01 -0.01 51 1 0.01 -0.01 0.01 -0.01 -0.01 -0.01 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 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.01 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.01 58 6 0.01 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 59 8 0.00 -0.03 -0.09 0.00 0.01 0.03 0.00 0.00 0.00 60 8 0.00 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 61 6 0.00 0.06 0.12 0.00 -0.02 -0.04 0.00 0.00 0.00 62 1 0.02 -0.47 -0.05 -0.01 0.17 0.02 0.00 0.00 0.00 63 1 0.14 -0.27 -0.20 -0.05 0.10 0.07 0.00 0.00 0.00 64 1 -0.18 0.54 -0.28 0.07 -0.20 0.10 0.00 0.00 0.00 65 6 0.01 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.01 0.01 0.02 0.00 0.00 0.00 67 6 0.00 -0.01 0.00 0.00 -0.05 0.01 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.03 0.03 -0.01 0.00 0.00 0.00 69 6 -0.01 0.00 0.00 -0.01 -0.03 -0.01 0.00 0.00 0.00 70 1 0.01 0.07 -0.01 0.04 0.18 -0.03 0.00 0.00 0.00 71 1 -0.03 0.00 0.00 -0.34 -0.05 -0.04 0.00 0.00 0.00 72 1 0.01 0.01 0.00 -0.15 0.10 -0.07 0.00 0.00 0.00 73 1 0.00 0.00 0.00 -0.06 0.08 -0.01 0.00 0.00 0.00 74 1 0.01 -0.01 0.02 0.16 -0.12 0.30 0.00 0.00 0.00 75 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 77 1 0.01 -0.01 -0.03 0.16 -0.14 -0.38 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 79 1 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 81 1 -0.01 0.00 0.00 -0.17 0.08 -0.05 0.00 0.00 0.00 82 6 0.01 -0.02 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 83 8 0.04 0.01 0.01 0.05 0.02 0.01 0.00 0.00 0.00 84 8 -0.02 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 85 6 -0.06 0.00 -0.01 -0.08 0.00 -0.02 0.00 0.00 0.00 86 1 0.14 -0.12 -0.03 0.20 -0.16 -0.04 0.00 0.00 0.00 87 1 -0.01 0.31 0.02 -0.01 0.42 0.02 0.00 0.00 0.00 88 1 0.12 -0.13 0.06 0.17 -0.19 0.09 0.00 0.00 0.00 89 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.02 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 91 1 -0.01 0.05 0.04 0.00 0.01 0.01 0.00 0.00 0.00 92 1 0.03 -0.02 -0.01 0.01 -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 0.00 169 170 171 A A A Frequencies -- 1243.3978 1250.4706 1251.1644 Red. masses -- 1.2953 1.1287 1.3268 Frc consts -- 1.1799 1.0398 1.2237 IR Inten -- 10.3807 28.9124 54.2125 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 0.05 0.02 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.03 0.01 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.06 -0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 6 1 -0.01 0.00 0.00 -0.02 -0.03 0.05 -0.15 -0.40 0.51 7 1 0.00 0.00 0.00 -0.02 0.00 -0.04 -0.12 -0.15 -0.20 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 9 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.08 0.05 0.03 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.04 13 1 0.00 0.00 0.00 -0.02 0.04 0.03 -0.23 0.39 0.26 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 15 1 0.00 -0.01 0.00 0.01 -0.02 -0.02 0.02 -0.06 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 -0.05 21 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.09 0.04 0.02 22 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.10 -0.06 -0.10 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.02 -0.01 0.00 0.00 0.00 -0.01 26 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.01 -0.01 0.00 27 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 28 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 0.05 0.03 29 1 0.00 0.01 0.00 0.22 -0.03 0.06 -0.05 0.00 -0.03 30 1 0.01 -0.01 0.00 0.09 0.01 0.00 0.00 -0.17 -0.03 31 1 0.00 0.00 0.00 0.00 -0.02 0.01 -0.03 -0.04 0.02 32 1 0.00 0.00 0.00 -0.05 -0.01 -0.02 0.00 0.01 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 36 1 0.00 -0.01 0.00 -0.09 0.03 0.16 0.01 0.00 -0.02 37 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 38 1 0.01 0.00 0.00 0.04 0.03 -0.01 0.15 0.09 -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 -0.02 0.01 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 -0.01 -0.01 -0.02 -0.01 0.00 0.00 -0.01 43 6 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 44 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 45 6 -0.01 0.00 0.01 -0.03 0.00 0.02 0.00 0.00 0.00 46 6 0.00 -0.02 0.01 0.02 0.00 -0.04 0.00 -0.01 0.01 47 1 -0.01 0.02 -0.03 0.01 0.07 -0.01 -0.01 0.01 -0.02 48 1 -0.11 -0.11 -0.13 -0.02 0.05 0.08 -0.07 -0.08 -0.09 49 1 0.05 -0.03 0.05 -0.19 0.54 -0.19 0.05 -0.08 0.05 50 1 0.01 0.11 0.00 0.16 0.08 -0.12 -0.01 0.08 0.01 51 1 -0.02 0.03 -0.03 0.02 -0.04 0.01 -0.01 0.02 -0.01 52 8 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.01 53 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 55 1 0.08 0.01 -0.09 0.01 0.00 -0.01 0.06 0.01 -0.06 56 8 0.01 0.00 0.00 0.05 -0.01 0.00 0.00 0.00 0.00 57 1 -0.03 -0.02 0.01 -0.52 -0.37 0.20 0.04 0.03 -0.02 58 6 0.00 0.02 0.01 0.00 0.02 0.00 0.00 0.01 0.00 59 8 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 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 -0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 63 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 64 1 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 65 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.03 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 67 6 -0.04 -0.09 0.00 0.00 0.00 0.00 0.00 0.01 0.00 68 6 -0.04 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.01 0.07 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 70 1 -0.06 -0.27 0.06 0.00 0.00 0.00 0.01 0.01 0.00 71 1 -0.09 0.35 -0.08 0.00 0.00 0.00 0.00 -0.02 0.01 72 1 0.46 0.23 0.03 0.01 0.00 0.00 -0.04 -0.01 -0.01 73 1 0.15 -0.24 -0.04 0.00 0.01 0.01 -0.01 0.01 0.01 74 1 0.09 0.02 0.18 0.00 0.00 0.00 0.00 0.00 -0.01 75 8 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 76 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.09 -0.06 -0.20 0.00 0.00 0.00 0.00 0.00 0.01 78 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.02 0.47 -0.05 0.00 0.00 0.00 0.00 -0.03 0.00 80 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.12 -0.05 0.03 0.01 0.00 0.00 -0.01 0.01 0.00 82 6 -0.01 0.01 0.02 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 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 90 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.03 0.01 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 92 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 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 -- 1252.0941 1269.6329 1276.3145 Red. masses -- 1.2989 1.2448 1.4388 Frc consts -- 1.1998 1.1822 1.3809 IR Inten -- 83.1235 17.9150 37.0319 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.00 2 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.01 -0.02 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 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 -0.03 -0.08 0.10 0.01 -0.01 0.01 -0.01 -0.01 0.02 7 1 -0.02 -0.03 -0.04 -0.01 0.00 -0.02 -0.01 -0.02 0.00 8 1 -0.01 0.00 0.00 -0.03 -0.02 0.00 -0.04 -0.03 0.00 9 1 0.02 0.01 0.01 0.04 0.04 -0.02 0.03 0.01 0.05 10 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.02 12 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.05 0.08 0.05 -0.02 0.03 0.02 -0.01 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 23 6 0.00 0.00 0.00 -0.02 -0.03 -0.01 -0.06 -0.07 -0.03 24 6 0.02 0.00 0.00 0.03 0.01 0.03 -0.02 -0.01 -0.01 25 6 0.00 0.00 0.00 -0.06 -0.03 -0.04 0.02 0.01 0.04 26 6 0.00 0.00 0.00 -0.01 0.05 -0.04 -0.03 -0.01 0.02 27 6 0.00 0.00 0.00 0.03 0.01 -0.01 0.05 0.03 -0.02 28 1 0.02 0.03 0.01 0.01 0.18 0.08 0.07 0.53 0.24 29 1 -0.01 -0.02 -0.02 0.65 -0.06 0.17 -0.21 0.09 0.02 30 1 -0.02 -0.01 -0.01 0.21 0.30 0.07 -0.16 0.43 0.05 31 1 -0.01 -0.02 0.00 0.00 -0.06 -0.01 0.04 0.04 0.00 32 1 0.00 0.00 -0.01 0.09 -0.05 0.07 -0.03 0.04 -0.03 33 8 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.01 34 8 -0.01 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 35 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 36 1 0.01 0.02 0.00 -0.09 0.13 0.25 0.05 -0.07 -0.14 37 8 0.00 0.00 0.00 0.00 -0.02 0.02 0.03 -0.01 -0.01 38 1 0.01 0.01 0.00 -0.14 -0.09 0.02 -0.37 -0.24 0.07 39 6 0.01 0.00 0.00 0.03 -0.01 -0.01 0.08 -0.02 -0.04 40 8 0.00 0.00 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 42 6 0.00 0.01 0.03 0.00 0.01 0.00 0.00 -0.01 -0.01 43 6 0.02 -0.03 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 44 6 -0.04 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 45 6 0.04 0.01 -0.03 0.00 -0.01 0.00 0.00 0.01 0.00 46 6 0.01 0.06 -0.03 0.01 0.04 0.00 -0.01 -0.03 0.00 47 1 0.02 -0.07 0.09 0.00 -0.10 0.04 -0.01 0.09 -0.05 48 1 0.34 0.36 0.41 -0.13 -0.06 -0.07 0.08 0.02 0.01 49 1 -0.13 0.07 -0.13 -0.03 -0.22 0.04 0.05 0.12 0.00 50 1 -0.03 -0.40 0.02 -0.06 -0.24 0.06 0.03 0.21 -0.03 51 1 0.06 -0.08 0.06 -0.02 0.05 -0.02 0.01 -0.03 0.01 52 8 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 53 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.01 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 -0.01 55 1 -0.29 -0.05 0.33 0.12 0.02 -0.13 -0.08 -0.01 0.08 56 8 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 57 1 0.10 0.06 -0.04 0.11 0.07 -0.02 -0.04 -0.02 0.00 58 6 0.01 -0.06 -0.01 0.00 -0.03 -0.01 0.00 0.01 0.00 59 8 -0.01 0.03 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 60 8 0.00 0.01 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 0.00 0.00 62 1 -0.02 0.06 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 63 1 -0.01 0.03 0.02 0.00 0.01 0.00 0.00 0.00 0.00 64 1 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 65 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 6 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 70 1 -0.04 -0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 71 1 -0.01 0.11 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 72 1 0.16 0.05 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 73 1 0.02 -0.07 -0.07 0.01 -0.01 0.01 -0.01 0.01 0.00 74 1 0.01 0.01 0.03 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 0.02 -0.01 -0.03 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 0.01 0.15 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.03 -0.03 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 82 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 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 0.02 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 -0.01 0.02 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 0.00 0.02 -0.02 -0.01 90 1 -0.01 0.01 0.00 -0.02 0.02 0.00 -0.06 0.07 0.01 91 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.02 -0.01 92 1 -0.01 0.01 0.00 -0.02 0.02 0.01 -0.07 0.06 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 -- 1277.5203 1282.8074 1286.3162 Red. masses -- 1.4801 1.8781 1.5580 Frc consts -- 1.4232 1.8209 1.5188 IR Inten -- 119.2169 248.3478 77.7050 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 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 -0.06 -0.10 0.15 -0.01 -0.01 0.01 7 1 0.00 0.01 0.00 -0.04 -0.08 -0.06 0.00 -0.01 -0.01 8 1 0.00 0.00 0.00 -0.08 -0.06 -0.01 -0.01 0.00 0.00 9 1 0.01 0.01 -0.03 0.09 0.02 0.14 0.01 0.00 0.01 10 8 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 0.00 0.01 0.01 -0.06 0.10 0.07 0.00 0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.01 -0.04 -0.03 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 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 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 0.01 -0.01 -0.01 0.00 0.00 0.00 23 6 0.01 0.01 0.00 -0.01 0.03 0.02 0.00 0.00 0.00 24 6 0.01 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 25 6 -0.04 -0.01 -0.03 0.02 0.00 0.02 0.01 0.00 0.01 26 6 0.01 0.02 -0.02 -0.05 0.02 0.01 0.00 0.00 0.00 27 6 -0.01 0.00 0.01 0.04 -0.03 -0.07 0.00 0.00 -0.01 28 1 -0.02 -0.06 -0.03 0.09 -0.38 -0.17 0.01 -0.03 -0.01 29 1 0.35 0.00 0.11 -0.04 -0.01 -0.01 -0.04 0.00 -0.01 30 1 0.16 -0.01 0.02 -0.01 0.50 0.11 -0.02 0.04 0.01 31 1 -0.01 -0.05 -0.01 0.03 0.11 -0.02 0.00 0.02 0.00 32 1 0.08 -0.02 0.05 -0.03 0.03 -0.02 -0.02 0.00 -0.01 33 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 34 8 -0.01 0.01 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 -0.04 0.05 0.12 0.01 -0.01 -0.02 0.00 -0.01 -0.01 37 8 -0.01 -0.01 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 38 1 0.06 0.04 -0.02 -0.45 -0.28 0.08 -0.04 -0.02 0.01 39 6 -0.01 0.00 0.00 -0.13 0.12 0.05 -0.01 0.01 0.00 40 8 0.00 0.00 0.00 0.10 -0.08 0.00 0.01 -0.01 0.00 41 8 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 42 6 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -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 0.05 -0.03 0.00 0.00 0.00 0.00 -0.01 0.01 46 6 -0.03 -0.10 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 47 1 0.00 0.11 -0.08 0.00 0.03 -0.01 0.00 -0.03 0.01 48 1 0.33 0.08 0.07 0.03 0.01 0.00 -0.11 -0.05 -0.05 49 1 0.27 0.07 0.09 0.01 0.03 0.00 -0.05 -0.04 -0.01 50 1 0.02 0.49 -0.03 0.03 0.04 -0.02 0.00 -0.06 0.00 51 1 0.02 -0.10 0.01 0.01 0.00 0.01 -0.02 0.02 -0.02 52 8 -0.01 0.01 -0.01 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 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 55 1 -0.29 -0.05 0.32 -0.02 0.00 0.02 0.09 0.01 -0.10 56 8 -0.03 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.00 57 1 0.17 0.12 -0.07 -0.01 -0.01 0.00 -0.03 -0.02 0.01 58 6 -0.02 0.10 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 59 8 0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.03 -0.06 0.00 0.01 0.00 0.00 0.00 0.00 0.00 63 1 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.03 -0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.00 65 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 -0.01 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 67 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.02 68 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.08 -0.03 0.01 69 6 0.00 0.00 0.01 0.00 0.00 0.00 0.04 -0.02 0.03 70 1 -0.01 0.11 -0.03 0.01 -0.06 0.01 -0.07 0.61 -0.15 71 1 0.03 0.02 0.00 -0.02 -0.01 0.00 0.25 0.18 -0.01 72 1 0.01 0.01 0.00 0.00 -0.01 0.00 0.08 0.18 -0.01 73 1 -0.04 0.06 -0.03 0.02 -0.03 0.01 -0.22 0.47 -0.05 74 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.02 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 79 1 0.00 0.03 0.00 0.00 -0.02 0.00 0.02 0.21 -0.03 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 81 1 0.03 -0.01 0.01 -0.01 0.01 -0.01 0.14 -0.06 0.05 82 6 0.02 -0.02 -0.01 -0.01 0.01 0.00 0.09 -0.10 -0.03 83 8 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.07 0.06 -0.01 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 85 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 86 1 -0.01 0.02 0.00 0.01 -0.01 0.00 -0.07 0.09 -0.01 87 1 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.00 88 1 -0.02 0.02 0.00 0.01 -0.01 0.00 -0.07 0.07 -0.01 89 6 0.00 0.00 0.00 -0.03 0.04 0.02 0.00 0.00 0.00 90 1 0.01 -0.01 0.00 0.12 -0.12 -0.04 0.01 -0.01 0.00 91 1 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 92 1 0.01 -0.01 0.00 0.11 -0.11 -0.02 0.01 -0.01 0.00 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 -- 1299.1577 1308.4788 1314.1286 Red. masses -- 2.6197 1.3891 2.2334 Frc consts -- 2.6051 1.4013 2.2724 IR Inten -- 160.8256 8.1689 266.9340 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 -0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 -0.02 0.03 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.01 0.00 8 1 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 9 1 0.00 0.00 0.01 0.02 0.02 -0.06 0.00 0.00 -0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 23 6 -0.01 0.00 0.00 -0.05 0.04 -0.03 0.00 0.00 0.00 24 6 -0.03 0.00 -0.01 0.02 0.03 -0.01 0.00 0.00 0.00 25 6 0.01 0.01 0.01 0.03 0.00 -0.02 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 27 6 0.01 0.00 0.00 0.00 -0.15 -0.01 0.00 0.00 0.00 28 1 0.00 0.05 0.02 -0.01 0.19 0.03 0.00 0.01 0.00 29 1 -0.09 0.01 -0.02 -0.12 -0.18 -0.21 0.01 0.00 0.00 30 1 -0.04 0.05 0.00 0.34 0.00 0.13 0.01 -0.01 0.00 31 1 0.01 0.02 0.00 0.13 0.78 0.18 0.00 0.01 0.00 32 1 -0.09 0.02 -0.04 0.02 -0.06 0.00 0.01 0.00 0.00 33 8 0.01 0.00 0.00 0.01 -0.03 0.01 0.00 0.00 0.00 34 8 0.03 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 36 1 0.01 -0.02 -0.03 -0.04 0.05 0.11 0.00 0.00 0.00 37 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 38 1 -0.04 -0.02 0.01 0.08 0.06 -0.01 0.01 0.00 0.00 39 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.05 -0.07 0.05 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.01 -0.02 0.01 0.00 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 0.00 0.00 45 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 46 6 -0.01 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.16 -0.59 0.38 0.01 0.01 0.01 0.01 0.02 0.02 48 1 -0.03 0.04 0.05 0.02 0.00 0.00 0.05 0.03 0.02 49 1 -0.10 -0.08 -0.04 0.02 -0.02 0.01 0.03 0.02 0.01 50 1 0.04 -0.43 -0.02 0.01 0.00 -0.01 -0.01 -0.01 0.01 51 1 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.03 0.00 0.02 52 8 -0.01 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 53 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 54 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.07 0.01 -0.08 -0.01 0.00 0.01 -0.03 0.00 0.03 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.01 -0.01 0.00 0.02 0.01 0.00 0.01 0.01 0.00 58 6 -0.12 0.28 0.08 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.03 -0.11 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.02 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.07 -0.17 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.01 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.06 -0.10 0.09 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 -0.02 66 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 67 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.04 -0.03 68 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.07 -0.03 0.03 69 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.10 -0.11 0.03 70 1 0.01 -0.03 0.01 0.00 0.00 0.00 -0.04 -0.17 0.00 71 1 0.01 -0.03 0.01 0.00 0.00 0.00 0.20 0.19 -0.04 72 1 0.00 -0.03 0.00 0.00 0.00 0.00 -0.10 0.29 -0.05 73 1 0.00 0.02 0.03 0.00 -0.01 0.00 -0.33 0.62 -0.22 74 1 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 -0.12 -0.07 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 77 1 0.02 -0.01 -0.04 0.00 0.00 0.00 -0.02 0.03 0.07 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 79 1 0.00 -0.03 0.00 0.00 0.00 0.00 0.01 0.23 -0.03 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 81 1 0.06 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 82 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.15 0.17 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 0.01 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 0.00 86 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.09 -0.14 0.03 87 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.10 -0.01 88 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.10 -0.13 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 0.00 181 182 183 A A A Frequencies -- 1322.5955 1325.8762 1333.1711 Red. masses -- 2.4151 1.3441 1.3120 Frc consts -- 2.4891 1.3922 1.3739 IR Inten -- 337.1822 37.4799 8.3488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.04 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 -0.02 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.05 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.01 5 6 -0.07 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.06 0.07 -0.08 0.00 0.00 0.00 -0.02 0.04 -0.02 7 1 0.03 0.04 -0.01 0.00 0.00 0.00 -0.02 -0.03 -0.03 8 1 0.50 0.41 0.03 -0.01 -0.01 0.00 -0.04 -0.03 0.00 9 1 -0.29 -0.11 -0.16 0.01 0.00 0.01 0.08 0.03 0.07 10 8 0.00 0.02 -0.03 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.11 -0.19 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 0.11 0.07 0.00 0.00 0.00 0.00 0.01 0.00 16 6 0.07 0.08 0.20 0.00 0.00 0.00 0.00 0.00 0.01 17 8 0.01 -0.05 -0.15 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.03 0.03 0.08 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.03 -0.12 -0.13 0.00 0.00 0.00 0.00 -0.01 -0.01 21 1 -0.03 0.08 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.28 -0.14 -0.29 0.00 0.00 0.00 0.01 -0.01 -0.02 23 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 25 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.08 0.04 0.02 0.00 0.00 0.00 -0.05 -0.03 -0.01 29 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 30 1 -0.01 0.04 0.01 0.01 -0.01 0.00 -0.03 0.01 -0.01 31 1 0.00 0.04 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 32 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.06 -0.02 0.04 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 -0.01 -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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.02 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 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 0.01 0.00 -0.08 -0.04 -0.06 43 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 44 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 0.04 45 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.03 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.04 0.03 47 1 0.00 0.00 0.00 -0.02 0.01 -0.03 0.42 0.22 0.58 48 1 0.01 0.00 -0.01 0.05 0.02 0.01 0.30 -0.13 -0.26 49 1 0.00 0.00 0.00 0.00 0.01 0.00 0.22 0.07 0.09 50 1 0.01 -0.01 -0.01 0.02 0.01 -0.02 -0.25 -0.02 0.20 51 1 0.00 0.00 0.00 0.07 0.07 0.10 0.00 -0.06 -0.03 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 53 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 55 1 0.00 0.00 0.00 0.02 0.01 -0.02 -0.04 -0.01 0.05 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 57 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.09 -0.07 0.04 58 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 -0.01 -0.01 59 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 64 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.01 -0.01 65 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.05 -0.01 -0.04 0.00 0.00 -0.01 67 6 0.00 0.00 0.00 -0.08 0.02 0.04 -0.01 0.01 0.01 68 6 0.00 0.00 0.00 -0.03 0.07 -0.06 0.00 -0.01 0.00 69 6 0.00 0.00 0.00 0.00 -0.06 0.01 0.00 0.01 0.00 70 1 0.01 0.00 0.00 0.01 -0.08 0.02 0.01 0.02 0.00 71 1 0.01 -0.01 0.01 0.32 -0.22 0.14 0.04 -0.04 0.02 72 1 0.02 -0.01 0.01 0.35 -0.33 0.12 0.04 0.04 0.00 73 1 0.01 -0.01 0.01 -0.01 0.14 0.23 0.01 -0.02 -0.01 74 1 0.01 0.00 0.01 0.19 -0.18 0.18 0.02 -0.04 0.02 75 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 -0.03 0.01 0.01 0.00 0.00 0.00 77 1 0.00 0.00 -0.01 0.12 -0.10 -0.29 0.01 -0.01 -0.02 78 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 79 1 0.00 -0.01 0.00 -0.01 -0.18 0.02 0.00 -0.04 0.00 80 8 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 81 1 0.01 0.00 0.00 0.38 -0.20 0.12 0.00 0.01 0.00 82 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 89 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.01 -0.02 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 0.00 184 185 186 A A A Frequencies -- 1335.0644 1339.7675 1344.9739 Red. masses -- 1.4778 1.3953 1.2356 Frc consts -- 1.5520 1.4756 1.3169 IR Inten -- 37.4205 5.5281 17.5270 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.13 0.30 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.11 -0.21 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.26 -0.21 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.53 0.17 0.45 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.04 -0.02 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 -0.02 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.03 0.03 0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 -0.01 -0.06 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 -0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.04 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.11 -0.06 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.17 -0.11 -0.05 0.00 0.00 0.00 0.02 0.01 0.00 29 1 -0.02 -0.04 -0.04 0.00 -0.01 -0.01 -0.01 -0.05 -0.04 30 1 0.05 0.00 0.01 0.00 0.00 0.00 -0.02 -0.02 -0.01 31 1 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 32 1 0.02 0.03 -0.01 -0.01 0.00 -0.01 -0.04 0.01 -0.02 33 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.03 0.04 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 0.01 0.01 0.01 0.01 0.01 0.03 0.04 0.02 43 6 0.00 0.00 0.00 0.01 0.01 0.01 0.01 -0.01 -0.03 44 6 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.02 0.03 0.03 45 6 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.06 46 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 47 1 -0.08 -0.04 -0.10 -0.09 -0.05 -0.12 -0.26 -0.30 -0.28 48 1 -0.05 0.02 0.05 -0.02 -0.01 0.01 0.51 -0.09 -0.27 49 1 -0.03 -0.01 -0.01 0.01 0.00 0.00 0.36 0.13 0.13 50 1 0.04 0.00 -0.03 0.02 -0.05 -0.01 0.11 -0.27 -0.03 51 1 -0.01 0.01 0.00 -0.10 -0.03 -0.12 -0.15 0.25 -0.13 52 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.04 53 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.02 55 1 0.00 0.00 0.00 -0.04 -0.01 0.04 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 57 1 0.01 0.01 0.00 -0.01 -0.01 0.01 -0.11 -0.08 0.04 58 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.02 -0.02 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 67 6 0.00 0.00 0.00 -0.06 0.09 0.05 0.01 -0.01 0.00 68 6 0.00 0.00 0.00 0.00 -0.11 0.02 0.00 0.01 0.00 69 6 0.00 0.00 0.00 0.02 0.06 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.07 0.05 0.00 -0.01 0.02 -0.01 71 1 -0.01 0.01 -0.01 0.23 -0.31 0.16 -0.03 0.03 -0.02 72 1 -0.01 -0.01 0.00 0.17 0.53 -0.10 -0.04 -0.04 0.00 73 1 0.00 0.00 0.00 0.00 -0.15 -0.32 0.00 0.01 0.03 74 1 -0.01 0.01 -0.01 0.16 -0.34 0.10 -0.02 0.04 -0.01 75 8 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 77 1 0.00 0.00 0.01 0.04 -0.03 -0.08 0.00 0.00 0.01 78 8 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 79 1 0.00 0.01 0.00 -0.03 -0.29 0.04 0.00 0.03 0.00 80 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 81 1 0.00 0.00 0.00 -0.16 0.07 -0.05 0.02 -0.02 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 90 1 -0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 92 1 -0.02 0.02 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 -- 1351.5488 1353.6533 1363.2644 Red. masses -- 1.7804 1.3034 1.2516 Frc consts -- 1.9162 1.4072 1.3705 IR Inten -- 96.8472 4.3936 52.2482 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.00 0.00 0.00 -0.01 -0.01 0.01 2 6 -0.03 -0.02 0.01 0.00 0.00 0.00 -0.05 -0.02 0.01 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.05 4 6 0.01 0.01 0.02 0.00 0.00 0.00 -0.03 -0.09 -0.02 5 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 6 1 -0.04 0.12 -0.05 0.00 0.00 0.00 -0.03 0.13 -0.02 7 1 -0.06 -0.10 -0.09 0.00 0.00 0.00 0.14 0.74 0.28 8 1 -0.12 -0.09 -0.01 0.00 0.00 0.00 0.09 0.03 0.02 9 1 0.15 0.07 0.06 0.00 0.00 0.00 0.28 0.17 -0.01 10 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 -0.02 11 8 0.01 0.01 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 13 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.16 0.25 0.16 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.03 15 1 -0.01 0.03 0.02 0.00 0.00 0.00 -0.05 0.20 0.13 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 20 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 21 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.02 -0.03 23 6 -0.02 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.02 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.01 26 6 0.02 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 27 6 -0.04 0.02 0.09 0.00 0.00 0.00 0.00 0.01 0.00 28 1 0.67 0.46 0.20 0.00 0.00 0.00 0.05 -0.02 -0.01 29 1 0.03 -0.06 -0.05 0.00 -0.01 -0.01 -0.02 -0.07 -0.06 30 1 0.10 -0.20 -0.02 -0.01 0.00 0.00 0.02 -0.02 0.01 31 1 -0.01 -0.03 0.05 0.00 0.00 0.00 0.01 -0.06 -0.03 32 1 -0.06 0.00 -0.01 0.00 0.00 0.00 -0.03 0.04 -0.03 33 8 -0.01 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.01 37 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.15 0.10 -0.03 0.00 0.00 0.00 -0.04 -0.03 0.01 39 6 -0.08 0.12 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.05 -0.04 0.00 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 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.01 0.01 0.02 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 47 1 0.02 0.01 0.04 -0.02 0.03 -0.03 0.00 0.01 0.00 48 1 0.00 0.00 0.00 -0.07 -0.02 0.01 -0.01 0.00 0.00 49 1 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 50 1 0.00 0.01 0.01 -0.04 -0.02 0.03 0.00 0.01 0.00 51 1 0.01 -0.01 0.01 -0.12 -0.04 -0.15 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 -0.01 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 55 1 0.00 0.00 0.00 -0.06 -0.01 0.06 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 -0.01 -0.01 0.01 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 -0.11 -0.02 -0.04 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 67 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.06 -0.02 0.02 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.85 0.22 0.04 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.04 -0.01 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.05 -0.15 0.04 0.00 0.00 0.00 73 1 0.00 0.00 0.01 0.01 -0.13 -0.25 0.00 0.00 0.00 74 1 0.00 0.00 0.00 -0.01 0.17 0.04 0.00 0.00 0.00 75 8 0.00 0.00 0.00 -0.02 -0.01 0.04 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.01 0.05 -0.01 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.05 -0.03 0.01 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 89 6 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.08 -0.08 -0.05 0.00 0.00 0.00 0.00 0.00 0.01 91 1 0.01 -0.07 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.06 -0.08 -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 0.00 190 191 192 A A A Frequencies -- 1370.4656 1378.2056 1378.5801 Red. masses -- 1.2481 1.3380 1.5199 Frc consts -- 1.3812 1.4974 1.7019 IR Inten -- 63.2318 18.1478 24.7296 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.04 -0.02 0.01 -0.09 2 6 0.00 0.00 0.00 -0.01 0.02 -0.02 0.02 -0.02 0.01 3 6 0.00 0.00 0.00 0.06 -0.01 -0.05 -0.09 0.01 0.09 4 6 0.00 0.00 0.00 -0.02 -0.02 0.01 0.02 0.00 -0.02 5 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.01 0.03 6 1 -0.01 0.01 0.00 -0.29 0.10 0.17 0.42 -0.12 -0.24 7 1 0.00 0.00 0.00 0.08 0.06 0.17 -0.09 0.10 -0.20 8 1 0.00 0.00 0.00 0.06 0.04 0.00 -0.17 -0.14 0.01 9 1 0.01 0.00 0.01 0.04 -0.05 0.30 -0.01 0.08 -0.36 10 8 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.04 11 8 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 12 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 -0.02 13 1 0.00 0.00 0.00 0.05 -0.07 -0.05 -0.12 0.20 0.13 14 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 15 1 0.00 0.01 0.00 -0.03 0.10 0.07 0.03 -0.10 -0.07 16 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.02 0.01 0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 20 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 -0.03 -0.03 21 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.06 0.01 -0.02 22 1 0.00 0.00 0.00 -0.02 0.01 0.02 0.05 -0.04 -0.06 23 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 24 6 0.01 0.00 0.00 -0.01 0.01 0.02 -0.02 0.00 0.01 25 6 -0.01 0.00 -0.01 -0.05 -0.04 -0.04 -0.03 -0.02 -0.01 26 6 -0.01 0.00 0.00 0.08 -0.03 0.02 0.05 -0.01 0.02 27 6 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.01 -0.01 -0.02 28 1 0.00 0.00 0.00 0.02 0.03 0.01 0.06 -0.03 -0.02 29 1 -0.01 0.05 0.03 0.05 0.40 0.36 0.02 0.21 0.19 30 1 0.05 0.00 0.02 -0.23 0.16 -0.05 -0.27 0.09 -0.07 31 1 0.00 -0.01 0.00 0.04 0.27 0.02 0.09 0.20 -0.05 32 1 0.01 0.00 0.00 0.14 -0.22 0.14 0.11 -0.14 0.09 33 8 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 -0.01 34 8 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 36 1 0.02 -0.01 -0.04 0.07 -0.09 -0.19 0.04 -0.05 -0.11 37 8 0.00 0.00 0.00 -0.02 0.00 0.01 -0.01 0.00 0.00 38 1 0.00 0.00 0.00 0.18 0.11 -0.03 0.06 0.04 -0.01 39 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 40 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 0.04 -0.03 0.00 -0.02 0.01 0.01 -0.04 0.02 43 6 -0.01 -0.03 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 44 6 -0.03 -0.01 -0.05 -0.01 0.00 -0.01 0.00 -0.01 -0.02 45 6 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 46 6 -0.03 -0.02 0.01 0.01 0.01 -0.01 0.01 0.02 -0.01 47 1 0.08 -0.15 0.17 -0.04 0.07 -0.08 -0.04 0.12 -0.10 48 1 0.19 0.10 0.04 0.03 0.04 0.03 0.01 0.06 0.06 49 1 0.12 0.10 0.03 0.03 0.05 0.01 0.07 0.06 0.02 50 1 0.26 0.06 -0.16 -0.07 -0.06 0.04 -0.11 -0.05 0.06 51 1 0.38 0.07 0.46 -0.04 0.10 -0.02 -0.01 0.10 0.02 52 8 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.01 0.01 53 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.01 55 1 0.19 0.03 -0.20 0.04 0.01 -0.05 0.06 0.01 -0.06 56 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.07 0.05 -0.03 -0.02 -0.01 0.00 -0.01 0.00 0.00 58 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.02 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 0.01 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 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 64 1 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 65 6 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 -0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 70 1 0.33 0.09 0.03 0.00 0.00 0.00 0.03 0.00 0.00 71 1 0.03 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 72 1 -0.04 0.23 -0.05 0.00 0.01 0.00 -0.01 0.03 -0.01 73 1 0.13 0.03 0.31 0.00 0.00 0.01 0.02 0.01 0.05 74 1 0.01 0.03 0.04 0.00 0.00 0.00 0.00 0.01 0.01 75 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.02 0.01 0.04 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.08 0.04 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 82 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 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 0.00 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 0.01 -0.01 -0.01 0.00 0.00 0.01 91 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 92 1 0.00 0.00 0.00 0.01 -0.02 -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 0.00 193 194 195 A A A Frequencies -- 1380.3877 1387.6157 1391.2419 Red. masses -- 1.4386 1.5861 1.2853 Frc consts -- 1.6151 1.7993 1.4657 IR Inten -- 3.0746 73.6740 31.7818 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 4 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.07 0.02 0.04 -0.01 0.00 0.00 0.05 -0.03 -0.02 7 1 0.01 -0.05 0.02 0.00 0.00 0.00 0.00 0.03 0.00 8 1 0.05 0.04 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 9 1 0.00 -0.01 0.03 0.00 0.00 0.01 -0.02 -0.01 -0.02 10 8 0.00 0.00 -0.01 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 0.00 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.04 -0.03 0.00 0.00 0.00 -0.01 0.01 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 -0.01 0.01 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 24 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.03 0.01 25 6 0.03 0.02 0.02 0.00 0.00 0.01 0.00 -0.01 -0.07 26 6 -0.02 0.01 -0.01 0.01 0.00 0.00 -0.08 0.00 -0.01 27 6 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.02 0.02 28 1 -0.02 0.01 0.01 0.01 -0.01 0.00 -0.10 0.06 0.03 29 1 0.01 -0.22 -0.18 0.01 0.00 0.01 -0.13 0.18 0.05 30 1 0.07 -0.06 0.01 -0.09 0.01 -0.03 0.58 -0.04 0.20 31 1 -0.03 -0.10 0.01 0.01 0.03 0.00 -0.06 -0.17 0.01 32 1 -0.04 0.04 -0.03 0.00 0.00 0.00 0.08 -0.12 0.07 33 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 34 8 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 35 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.04 36 1 -0.03 0.05 0.09 -0.02 0.02 0.04 0.16 -0.19 -0.39 37 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 38 1 -0.05 -0.04 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.02 -0.12 0.05 0.00 0.02 0.01 -0.01 -0.02 -0.02 43 6 -0.01 -0.03 -0.01 -0.01 0.03 0.00 0.02 -0.04 0.00 44 6 0.00 -0.03 -0.07 0.01 -0.01 0.01 -0.03 0.01 -0.01 45 6 -0.02 -0.01 0.01 -0.02 0.00 -0.01 0.02 -0.02 0.01 46 6 0.04 0.05 -0.01 0.00 0.00 0.00 -0.02 0.01 0.00 47 1 -0.10 0.44 -0.29 -0.02 -0.06 -0.01 0.06 0.11 0.04 48 1 -0.03 0.16 0.20 -0.05 -0.04 -0.02 0.10 0.04 0.00 49 1 0.24 0.14 0.10 0.05 -0.02 0.03 -0.07 0.07 -0.06 50 1 -0.40 -0.11 0.23 0.01 -0.03 0.00 0.11 -0.01 -0.07 51 1 0.03 0.20 0.11 0.09 -0.18 0.05 -0.20 0.27 -0.15 52 8 -0.01 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 53 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 54 8 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 55 1 0.14 0.03 -0.15 -0.03 -0.01 0.04 0.07 0.01 -0.08 56 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 57 1 0.03 0.02 -0.01 -0.03 -0.02 0.01 0.03 0.02 -0.03 58 6 0.01 0.05 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 59 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.03 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.01 0.00 0.00 -0.01 0.14 -0.02 0.00 0.03 -0.01 66 6 0.00 0.00 0.00 0.04 -0.08 0.00 0.01 -0.02 0.00 67 6 0.00 0.00 0.00 -0.03 0.03 0.00 0.00 0.01 0.00 68 6 0.00 -0.01 0.01 0.01 -0.03 0.03 0.00 0.00 0.00 69 6 -0.01 0.00 -0.03 0.03 -0.05 -0.01 0.01 -0.01 0.01 70 1 0.08 -0.02 0.02 0.09 -0.49 0.11 -0.02 -0.09 0.01 71 1 0.03 0.02 0.00 0.26 0.13 0.03 0.03 0.02 0.01 72 1 -0.04 0.10 -0.03 -0.17 0.21 -0.06 -0.01 0.01 0.00 73 1 0.05 0.05 0.16 -0.10 0.19 -0.05 -0.04 0.01 -0.12 74 1 0.00 0.04 0.02 -0.08 0.55 0.16 -0.02 0.11 0.03 75 8 0.00 0.00 0.00 -0.03 -0.03 0.00 0.00 -0.01 0.00 76 8 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.06 -0.07 -0.15 0.01 -0.01 -0.03 78 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 79 1 0.00 -0.01 0.00 0.00 -0.14 0.01 0.00 -0.04 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.03 0.00 0.00 -0.06 0.01 -0.01 0.00 0.01 0.00 82 6 0.00 0.00 0.00 0.05 -0.08 0.03 0.01 -0.02 0.01 83 8 0.00 0.00 0.00 -0.02 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 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 -0.03 0.07 -0.02 -0.01 0.01 0.00 87 1 0.00 0.00 0.00 0.01 0.10 0.02 0.00 0.02 0.00 88 1 0.00 0.00 0.00 -0.04 0.08 0.02 -0.01 0.02 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 0.01 -0.01 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 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 -- 1395.7833 1396.7263 1398.6548 Red. masses -- 1.4183 1.3471 1.3614 Frc consts -- 1.6280 1.5484 1.5691 IR Inten -- 14.2789 4.2944 28.6492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 -0.01 0.00 -0.01 -0.01 0.00 0.00 2 6 0.03 0.01 -0.07 0.02 0.01 -0.05 0.01 0.01 -0.05 3 6 -0.03 0.03 0.01 -0.02 0.02 0.00 -0.02 0.02 0.00 4 6 -0.04 -0.02 -0.06 -0.03 -0.01 -0.04 -0.02 0.00 -0.04 5 6 0.01 0.01 0.03 0.01 0.01 0.02 0.01 0.00 0.01 6 1 0.27 -0.30 0.02 0.19 -0.22 0.02 0.17 -0.19 0.01 7 1 0.11 0.13 0.20 0.09 0.07 0.16 0.08 0.01 0.14 8 1 -0.02 -0.03 0.02 0.01 0.00 0.02 0.03 0.02 0.01 9 1 -0.02 -0.15 0.40 0.01 -0.10 0.33 0.03 -0.07 0.28 10 8 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 11 8 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 0.00 0.01 12 8 0.01 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 13 1 0.06 -0.09 -0.05 0.06 -0.08 -0.05 0.06 -0.10 -0.06 14 8 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 15 1 0.02 -0.09 -0.06 0.02 -0.08 -0.05 0.02 -0.09 -0.06 16 6 0.01 0.01 0.03 0.00 0.01 0.02 0.00 0.00 0.01 17 8 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.02 -0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.01 21 1 0.04 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 22 1 0.03 -0.03 -0.04 0.02 -0.02 -0.02 0.01 -0.01 -0.02 23 6 0.04 -0.03 -0.03 0.01 -0.01 -0.01 -0.07 0.04 0.04 24 6 0.00 0.01 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.01 25 6 0.00 -0.01 -0.02 0.01 0.01 0.03 0.01 0.01 0.01 26 6 0.00 0.00 -0.01 0.04 0.00 0.00 -0.03 -0.02 -0.02 27 6 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.01 -0.01 0.01 28 1 -0.36 0.21 0.09 -0.07 0.06 0.02 0.71 -0.31 -0.13 29 1 -0.02 0.05 0.02 0.07 -0.12 -0.05 -0.02 -0.04 -0.04 30 1 0.16 -0.02 0.04 -0.22 -0.01 -0.09 0.15 0.09 0.06 31 1 -0.09 -0.03 0.09 -0.02 0.07 0.05 0.05 -0.03 -0.04 32 1 0.02 0.06 -0.01 -0.06 0.17 -0.08 0.00 -0.23 0.06 33 8 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 0.03 -0.04 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 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 36 1 0.02 -0.02 -0.05 -0.11 0.12 0.25 0.01 -0.01 -0.02 37 8 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 38 1 0.06 0.04 -0.01 0.03 0.02 0.00 0.05 0.04 -0.01 39 6 -0.03 0.04 0.01 -0.01 0.01 0.00 0.05 -0.07 -0.01 40 8 0.02 -0.01 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 41 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 42 6 0.01 0.01 0.02 -0.02 -0.01 -0.03 0.00 -0.01 0.01 43 6 -0.02 0.05 0.01 0.03 -0.08 -0.02 0.00 0.01 0.00 44 6 0.03 -0.02 0.01 -0.04 0.02 -0.01 0.00 0.00 0.00 45 6 -0.04 0.00 -0.02 0.06 0.01 0.02 -0.01 0.00 -0.01 46 6 0.02 0.01 0.00 -0.02 -0.02 0.00 -0.01 0.01 0.00 47 1 -0.07 -0.04 -0.08 0.09 0.03 0.11 0.00 0.06 -0.02 48 1 -0.12 -0.05 0.00 0.16 0.07 0.01 -0.02 -0.02 -0.01 49 1 0.16 0.02 0.08 -0.23 -0.05 -0.10 0.04 -0.01 0.02 50 1 -0.07 -0.11 0.05 0.02 0.18 -0.03 0.06 -0.05 -0.03 51 1 0.18 -0.34 0.11 -0.22 0.49 -0.11 0.03 -0.09 0.01 52 8 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 53 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 54 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 55 1 -0.05 -0.01 0.06 0.06 0.01 -0.06 -0.01 0.00 0.01 56 8 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 57 1 -0.06 -0.04 0.02 0.08 0.06 -0.02 -0.01 -0.01 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 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 0.00 0.01 0.00 0.00 0.00 0.00 66 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 69 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.04 -0.01 0.02 -0.04 0.01 -0.01 0.01 0.00 71 1 -0.01 -0.01 0.00 0.02 0.01 0.01 0.00 0.00 0.00 72 1 0.00 -0.01 0.00 0.00 0.04 -0.01 0.00 -0.01 0.00 73 1 0.02 0.00 0.07 -0.01 0.01 -0.04 0.00 0.00 0.00 74 1 0.01 -0.05 -0.02 -0.01 0.08 0.03 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 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.02 0.00 0.00 -0.03 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 -0.02 0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 82 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 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 0.00 0.00 0.01 0.00 0.00 0.00 0.00 87 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 88 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 89 6 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 90 1 0.04 -0.04 -0.03 0.01 -0.01 -0.01 -0.06 0.06 0.04 91 1 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.00 0.07 0.07 92 1 0.03 -0.05 -0.01 0.01 -0.01 0.00 -0.04 0.08 0.02 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 -- 1407.2515 1409.6223 1411.9577 Red. masses -- 1.6081 1.3610 1.3089 Frc consts -- 1.8763 1.5934 1.5375 IR Inten -- 36.4600 43.0263 16.6981 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 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.03 -0.01 -0.01 -0.03 0.00 0.02 7 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.01 8 1 -0.01 -0.01 0.00 0.03 0.02 0.00 -0.03 -0.02 0.00 9 1 -0.01 0.00 -0.01 0.04 0.02 0.01 -0.03 -0.02 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 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 -0.01 0.01 0.00 0.02 -0.01 0.00 24 6 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 0.01 -0.02 25 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.03 26 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.02 0.01 0.00 0.06 -0.02 -0.02 -0.09 0.04 0.02 29 1 -0.02 0.00 0.00 0.04 0.02 0.01 0.00 -0.09 -0.04 30 1 0.01 -0.01 0.00 0.02 0.03 0.01 -0.15 -0.05 -0.06 31 1 0.00 -0.01 0.00 0.01 0.03 0.00 -0.01 -0.01 0.00 32 1 0.04 -0.05 0.03 -0.10 0.15 -0.07 0.11 -0.17 0.07 33 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.03 35 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 36 1 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.06 0.08 0.15 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 38 1 -0.01 0.00 0.00 0.02 0.01 0.00 -0.03 -0.02 0.01 39 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 -0.03 0.02 -0.01 0.06 -0.02 0.00 -0.05 0.00 43 6 0.00 0.00 -0.01 0.00 0.01 0.03 -0.01 0.03 0.01 44 6 0.00 0.02 0.05 0.01 -0.03 -0.07 -0.02 -0.02 -0.03 45 6 0.01 0.02 0.00 -0.02 -0.04 0.01 -0.01 -0.01 -0.02 46 6 -0.01 0.01 0.00 0.04 -0.03 -0.01 -0.08 0.04 0.03 47 1 -0.02 0.13 -0.08 0.00 -0.33 0.13 0.10 0.36 0.00 48 1 0.05 -0.08 -0.11 -0.12 0.14 0.20 0.05 0.04 0.04 49 1 -0.18 -0.17 -0.05 0.27 0.36 0.05 0.20 -0.04 0.10 50 1 0.04 -0.05 -0.02 -0.22 0.14 0.12 0.50 -0.19 -0.27 51 1 0.01 -0.04 -0.01 -0.03 0.01 0.01 0.02 -0.15 -0.01 52 8 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 53 8 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 54 8 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.02 55 1 -0.10 -0.01 0.11 0.13 0.01 -0.13 0.13 0.02 -0.14 56 8 0.01 0.00 -0.01 -0.02 0.01 0.01 0.00 0.00 0.00 57 1 -0.05 -0.04 0.02 0.10 0.08 -0.04 0.05 0.04 -0.02 58 6 0.00 0.01 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.01 0.01 0.00 0.00 0.00 0.00 63 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 64 1 0.01 -0.01 0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 65 6 0.06 -0.12 0.02 0.04 -0.02 -0.01 0.01 0.01 -0.01 66 6 0.05 -0.06 -0.02 0.01 -0.03 -0.01 -0.01 -0.01 0.00 67 6 -0.02 0.02 0.02 0.03 0.02 0.03 0.04 0.01 0.02 68 6 0.00 -0.02 0.00 -0.02 0.00 -0.03 -0.02 0.00 -0.03 69 6 -0.04 0.05 -0.02 0.01 0.01 0.04 0.02 0.00 0.04 70 1 -0.11 0.35 -0.10 -0.15 0.11 -0.06 -0.10 0.01 -0.02 71 1 0.11 0.11 0.03 -0.17 -0.02 0.01 -0.22 -0.06 -0.01 72 1 -0.03 0.09 -0.03 0.18 -0.05 0.03 0.17 -0.05 0.02 73 1 0.09 -0.05 0.18 -0.09 -0.07 -0.31 -0.10 -0.03 -0.29 74 1 -0.05 0.64 0.26 -0.05 0.32 0.12 -0.03 0.10 0.03 75 8 -0.05 0.00 0.02 -0.02 -0.01 0.01 0.00 -0.01 0.00 76 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.04 -0.04 -0.09 0.00 -0.01 -0.01 -0.01 0.01 0.03 78 8 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.01 79 1 0.00 -0.20 0.02 -0.01 -0.16 0.02 0.00 -0.09 0.01 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.01 -0.02 0.01 0.07 -0.02 0.02 0.08 -0.03 0.02 82 6 -0.06 0.08 -0.02 -0.02 0.02 -0.01 0.00 0.00 0.00 83 8 0.03 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 84 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 86 1 0.05 -0.09 0.02 0.01 -0.02 0.01 0.00 0.00 0.00 87 1 -0.02 -0.12 -0.02 -0.01 -0.03 0.00 0.00 0.01 0.00 88 1 0.05 -0.09 -0.02 0.02 -0.02 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 -0.01 0.00 0.00 0.01 -0.01 -0.01 91 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 92 1 0.00 0.00 0.00 0.00 0.01 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 0.00 202 203 204 A A A Frequencies -- 1416.1208 1418.5208 1423.2942 Red. masses -- 1.5363 1.4897 1.3046 Frc consts -- 1.8152 1.7662 1.5572 IR Inten -- 3.7270 12.3167 15.6464 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.13 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 -0.08 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.03 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 5 6 -0.04 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.33 -0.07 -0.18 -0.01 0.00 0.01 -0.01 0.01 -0.01 7 1 0.05 -0.21 -0.01 0.00 0.01 0.00 -0.01 0.01 -0.02 8 1 0.35 0.29 0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.00 9 1 0.57 0.32 -0.01 -0.02 -0.01 0.01 -0.03 -0.02 0.01 10 8 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.05 -0.03 0.00 0.00 0.00 -0.01 0.01 0.01 14 8 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.06 -0.21 -0.14 0.00 0.01 0.00 0.00 0.02 0.01 16 6 -0.01 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.03 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.08 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.04 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 0.02 0.00 24 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 -0.07 0.04 25 6 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 -0.05 26 6 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 27 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 28 1 -0.08 0.05 0.02 0.00 0.00 0.00 0.10 -0.04 -0.03 29 1 0.00 0.03 0.03 0.02 -0.02 0.00 0.07 0.19 0.14 30 1 -0.05 0.02 -0.01 -0.05 -0.01 -0.02 0.05 0.02 0.02 31 1 0.04 0.03 -0.04 0.00 0.01 0.00 0.02 0.09 0.02 32 1 0.00 -0.01 0.00 -0.02 0.03 -0.02 -0.27 0.64 -0.26 33 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 34 8 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 -0.02 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 36 1 0.03 -0.04 -0.08 -0.02 0.03 0.05 0.04 -0.02 -0.07 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.02 0.01 0.00 -0.01 0.00 0.00 0.04 0.03 -0.01 39 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.01 -0.04 0.03 43 6 0.00 0.01 0.00 0.01 0.02 0.03 0.00 0.03 -0.01 44 6 -0.01 0.00 0.01 -0.01 -0.02 -0.04 -0.06 0.01 0.02 45 6 0.00 0.00 0.00 -0.01 -0.04 0.00 0.04 -0.03 0.01 46 6 -0.01 0.01 0.00 -0.03 0.01 0.01 -0.02 0.03 0.00 47 1 0.00 0.06 -0.02 0.06 0.03 0.06 -0.03 0.22 -0.12 48 1 0.03 -0.02 -0.03 -0.02 0.06 0.08 0.23 -0.11 -0.20 49 1 -0.01 -0.01 -0.01 0.19 0.18 0.04 -0.11 0.06 -0.09 50 1 0.07 -0.04 -0.04 0.15 -0.02 -0.08 0.02 -0.09 -0.01 51 1 0.01 -0.05 -0.01 -0.08 -0.08 -0.10 0.08 -0.27 -0.02 52 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 53 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.01 55 1 0.01 0.00 -0.01 0.11 0.01 -0.12 0.11 0.02 -0.11 56 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 57 1 0.00 0.00 0.00 0.10 0.08 -0.04 0.09 0.07 -0.04 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.01 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 0.01 0.00 0.01 -0.01 0.00 65 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.00 0.01 0.00 66 6 0.00 0.00 0.00 0.06 -0.01 0.02 0.00 0.00 0.00 67 6 0.00 0.00 0.00 -0.11 -0.03 -0.05 0.01 0.00 0.00 68 6 0.00 0.00 0.00 0.08 0.03 0.04 0.00 0.00 -0.01 69 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.01 0.00 0.01 70 1 0.00 0.00 0.00 -0.09 0.11 -0.04 0.00 -0.01 0.00 71 1 0.02 0.00 0.00 0.54 0.18 0.02 -0.04 -0.01 0.00 72 1 -0.01 -0.01 0.00 -0.41 -0.20 -0.01 0.02 0.00 0.00 73 1 0.00 -0.01 -0.01 0.03 -0.23 -0.14 -0.01 0.00 -0.05 74 1 0.00 -0.01 -0.01 0.02 -0.09 -0.16 0.00 -0.01 -0.01 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 -0.02 0.01 0.01 0.00 0.00 0.00 77 1 0.00 0.00 -0.01 0.08 -0.07 -0.19 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 79 1 0.00 0.01 0.00 0.02 0.17 -0.02 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 -0.12 0.06 -0.04 0.02 -0.02 0.01 82 6 0.00 0.00 0.00 -0.01 0.02 -0.01 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 0.01 -0.02 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.01 -0.02 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 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 91 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.02 92 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 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 -- 1428.0474 1437.9666 1441.2364 Red. masses -- 1.3588 1.3081 1.7614 Frc consts -- 1.6327 1.5937 2.1556 IR Inten -- 13.1223 47.9214 25.0376 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 0.04 0.02 0.08 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 -0.08 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.01 0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.04 0.13 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.05 6 1 0.01 0.01 -0.02 -0.01 0.00 0.01 0.23 0.06 -0.31 7 1 -0.01 0.00 -0.02 0.01 -0.01 0.02 -0.27 0.23 -0.45 8 1 0.01 0.01 0.00 0.00 0.00 0.00 0.03 0.04 -0.04 9 1 0.01 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.17 0.35 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.03 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.05 0.03 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 15 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.07 0.29 0.20 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 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.05 0.03 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.02 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.05 0.09 23 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 24 6 0.02 -0.05 0.02 0.00 0.00 0.00 0.01 0.01 0.01 25 6 0.00 -0.01 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 27 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 28 1 0.07 -0.03 -0.02 0.00 0.00 0.00 -0.02 -0.01 0.00 29 1 0.01 0.16 0.11 0.01 -0.01 -0.01 -0.05 0.02 0.00 30 1 0.05 0.00 0.02 -0.02 -0.01 -0.01 0.06 0.16 0.04 31 1 0.01 0.05 0.01 0.01 0.00 0.00 -0.13 -0.03 0.12 32 1 -0.08 0.44 -0.12 -0.01 -0.02 0.00 -0.10 -0.11 -0.02 33 8 -0.01 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 -0.01 36 1 0.02 -0.02 -0.04 0.00 0.01 0.01 -0.05 0.05 0.11 37 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 38 1 0.02 0.01 0.00 -0.01 -0.01 0.00 0.11 0.07 -0.02 39 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 -0.04 0.02 0.01 0.02 0.02 0.00 0.00 0.00 44 6 0.09 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.07 0.05 -0.04 0.01 -0.03 0.00 0.00 0.00 0.00 46 6 -0.02 0.01 0.04 -0.01 0.01 0.00 0.00 0.00 0.00 47 1 0.11 0.09 0.11 0.01 0.00 0.01 0.00 0.01 0.00 48 1 -0.31 0.12 0.26 -0.03 -0.02 -0.02 0.00 0.00 0.00 49 1 0.25 -0.26 0.20 0.05 0.13 -0.02 0.00 -0.01 0.00 50 1 0.25 -0.13 -0.09 0.04 -0.01 -0.03 -0.01 0.01 0.01 51 1 -0.11 0.32 0.01 -0.11 -0.07 -0.15 0.00 0.01 0.01 52 8 0.00 -0.01 0.01 0.00 -0.01 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 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.16 -0.02 0.17 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 57 1 -0.17 -0.13 0.07 0.07 0.06 -0.03 0.01 0.01 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 66 6 0.00 0.00 -0.01 -0.07 0.01 -0.11 0.00 0.00 -0.01 67 6 0.00 0.00 0.00 -0.02 -0.01 -0.03 0.00 0.00 0.00 68 6 0.00 0.00 0.01 0.00 0.02 0.02 0.00 0.00 0.00 69 6 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 70 1 0.00 0.01 0.00 -0.01 -0.05 0.01 -0.01 0.00 0.00 71 1 0.02 0.00 0.00 0.15 -0.27 0.03 0.01 -0.02 0.00 72 1 0.01 0.01 0.01 0.01 -0.11 0.06 -0.01 -0.01 0.00 73 1 0.02 0.03 0.10 0.03 0.03 0.13 0.00 -0.01 -0.02 74 1 0.01 0.01 0.04 0.19 0.10 0.64 0.01 0.01 0.04 75 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.05 -0.01 -0.01 0.00 0.00 0.00 77 1 -0.01 0.01 0.02 -0.13 0.13 0.34 -0.01 0.01 0.02 78 8 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 79 1 0.00 0.00 0.00 -0.01 0.34 -0.02 0.00 0.03 0.00 80 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 81 1 -0.02 0.02 -0.01 -0.17 0.09 -0.07 -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 0.00 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 92 1 -0.01 0.01 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 0.00 208 209 210 A A A Frequencies -- 1445.8502 1452.5859 1457.9042 Red. masses -- 1.3296 1.4747 1.3453 Frc consts -- 1.6376 1.8333 1.6848 IR Inten -- 10.7765 1.1757 33.5974 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 0.01 2 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.01 -0.02 3 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.03 -0.03 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 6 1 0.00 0.00 -0.01 -0.04 -0.01 0.04 0.07 -0.10 0.00 7 1 -0.01 0.01 -0.01 0.01 -0.01 0.03 -0.05 0.09 -0.06 8 1 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.02 -0.02 -0.01 9 1 0.00 -0.01 0.02 -0.06 0.02 -0.13 0.00 -0.01 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 0.01 -0.02 0.03 0.00 -0.01 0.03 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.07 -0.11 -0.07 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.03 0.10 0.07 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 0.01 0.00 0.00 -0.01 0.01 0.00 21 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 22 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.02 23 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.01 24 6 0.01 0.01 0.00 0.00 -0.02 -0.02 -0.04 -0.03 -0.03 25 6 -0.01 0.00 0.01 0.01 0.06 0.02 -0.01 0.02 -0.02 26 6 0.01 0.01 0.00 0.02 -0.15 -0.05 0.00 0.05 0.01 27 6 0.00 0.00 0.00 -0.04 0.06 0.00 -0.02 -0.02 0.01 28 1 -0.01 0.01 0.00 -0.14 0.01 0.00 0.03 0.01 0.00 29 1 0.02 -0.02 0.00 0.01 -0.23 -0.21 0.15 -0.13 -0.10 30 1 -0.04 -0.03 -0.02 0.13 0.60 0.11 -0.06 -0.20 -0.05 31 1 -0.01 0.01 0.01 0.29 0.00 -0.34 0.27 0.05 -0.24 32 1 -0.09 -0.06 -0.03 0.07 0.09 -0.01 0.38 0.20 0.12 33 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 34 8 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 35 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.02 36 1 0.00 0.03 0.02 0.01 -0.01 -0.03 0.08 -0.10 -0.20 37 8 0.00 0.00 0.00 -0.04 0.02 0.03 0.01 -0.01 -0.01 38 1 -0.02 -0.01 0.00 0.38 0.24 -0.05 -0.11 -0.07 0.02 39 6 0.00 0.00 0.00 -0.01 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 0.01 0.00 43 6 0.03 0.02 0.06 0.00 0.00 0.00 0.00 0.02 0.01 44 6 0.02 0.02 0.01 0.00 0.00 0.00 -0.02 -0.02 -0.02 45 6 0.01 -0.10 0.00 0.00 0.00 0.00 0.00 0.03 0.00 46 6 -0.03 0.03 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 47 1 0.04 0.02 0.05 0.01 0.02 0.00 -0.01 -0.04 -0.01 48 1 -0.19 -0.07 -0.05 -0.01 0.00 0.00 0.10 0.05 0.05 49 1 0.13 0.36 -0.06 0.01 0.01 0.00 -0.04 -0.09 0.02 50 1 0.12 -0.05 -0.08 0.05 -0.01 -0.03 -0.01 0.02 0.00 51 1 -0.26 -0.06 -0.33 -0.02 0.00 -0.02 -0.03 -0.08 -0.06 52 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 55 1 -0.10 -0.01 0.11 0.00 0.00 0.00 0.07 0.01 -0.07 56 8 -0.03 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 57 1 0.21 0.16 -0.08 0.01 0.01 0.00 -0.08 -0.06 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 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.01 0.02 0.00 0.00 0.00 -0.04 0.03 -0.03 67 6 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 -0.05 0.05 68 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.01 0.02 0.01 69 6 -0.02 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.11 -0.02 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 71 1 -0.08 0.22 -0.01 0.00 0.02 0.00 0.07 0.42 0.00 72 1 0.09 0.14 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 73 1 0.09 0.19 0.46 0.00 0.01 0.02 0.01 -0.01 0.00 74 1 -0.04 -0.07 -0.13 0.00 0.00 0.00 0.07 -0.12 0.16 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 76 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 77 1 0.01 -0.02 -0.04 0.00 0.00 0.00 -0.04 0.04 0.11 78 8 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 -0.03 79 1 0.00 -0.25 0.02 0.00 -0.01 0.00 0.00 -0.30 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 -0.04 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 87 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 88 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.02 -0.02 -0.01 0.00 0.00 -0.01 91 1 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.01 0.00 92 1 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 -0.01 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 211 212 213 A A A Frequencies -- 1458.5556 1464.5420 1466.7809 Red. masses -- 1.3518 1.3053 1.4261 Frc consts -- 1.6944 1.6495 1.8077 IR Inten -- 17.8340 1.6375 6.8857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.02 0.00 0.02 -0.02 0.00 0.02 -0.02 3 6 0.02 -0.03 0.03 0.00 0.01 -0.01 0.01 -0.03 0.02 4 6 -0.01 0.02 -0.04 0.00 -0.01 0.01 0.00 0.01 -0.02 5 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.06 0.10 -0.01 0.01 -0.03 0.01 -0.03 0.07 -0.03 7 1 0.04 -0.08 0.04 -0.01 0.02 0.00 0.01 -0.04 0.01 8 1 0.03 0.02 0.01 -0.02 -0.02 0.00 0.02 0.02 0.00 9 1 0.00 0.00 -0.03 0.01 0.01 0.03 -0.03 -0.02 0.07 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 -0.03 0.01 -0.02 0.04 0.01 -0.01 0.03 12 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 -0.07 0.10 0.07 0.02 -0.03 -0.02 -0.04 0.07 0.05 14 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 -0.09 -0.06 -0.01 0.02 0.01 0.01 -0.04 -0.03 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 24 6 0.02 0.02 0.02 0.04 0.03 0.03 0.02 0.02 0.02 25 6 0.02 -0.02 0.01 0.00 -0.03 0.00 0.03 -0.04 0.00 26 6 0.00 -0.04 -0.01 -0.02 0.03 -0.01 -0.03 0.01 -0.01 27 6 0.02 0.01 -0.01 -0.03 0.00 0.02 -0.02 0.00 0.02 28 1 -0.01 -0.02 0.00 -0.06 0.04 0.01 -0.04 0.03 0.00 29 1 -0.14 0.13 0.08 -0.08 0.12 0.11 -0.16 0.19 0.13 30 1 0.06 0.18 0.05 0.03 -0.15 -0.02 0.09 -0.09 0.01 31 1 -0.27 -0.05 0.24 0.45 0.01 -0.44 0.34 -0.02 -0.33 32 1 -0.24 -0.13 -0.07 -0.38 -0.19 -0.12 -0.19 -0.10 -0.05 33 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 34 8 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.00 0.00 -0.01 35 8 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.02 36 1 -0.07 0.08 0.17 -0.04 0.06 0.11 -0.09 0.08 0.20 37 8 -0.01 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 38 1 0.09 0.06 -0.01 -0.07 -0.04 0.01 -0.03 -0.02 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.01 -0.01 43 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 0.02 0.04 0.06 44 6 -0.01 -0.01 -0.01 0.04 0.04 0.04 -0.05 -0.05 -0.05 45 6 0.00 0.03 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 46 6 0.00 -0.01 0.01 -0.01 0.02 0.00 0.01 -0.03 0.01 47 1 0.00 0.01 0.00 0.00 0.04 -0.01 0.01 -0.03 0.02 48 1 0.07 0.03 0.03 -0.15 -0.09 -0.10 0.21 0.13 0.15 49 1 -0.01 -0.11 0.03 0.03 0.13 -0.04 -0.02 -0.24 0.08 50 1 -0.03 0.03 0.03 0.01 -0.05 0.00 -0.06 0.08 0.05 51 1 0.02 -0.02 0.02 0.15 0.17 0.22 -0.17 -0.21 -0.26 52 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 53 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 54 8 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.01 0.03 55 1 0.05 0.00 -0.05 -0.11 -0.02 0.12 0.16 0.03 -0.17 56 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 -0.01 57 1 -0.03 -0.03 0.02 0.09 0.07 -0.03 -0.12 -0.09 0.05 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 -0.01 0.00 0.00 0.01 0.00 63 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 64 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.01 -0.01 65 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 66 6 -0.05 0.04 -0.04 -0.02 0.01 -0.02 0.02 -0.01 0.02 67 6 0.00 -0.07 0.06 -0.01 -0.02 0.01 0.01 0.02 -0.01 68 6 0.02 0.02 0.01 0.02 0.00 -0.01 -0.03 0.00 0.02 69 6 0.00 0.00 0.01 0.01 0.01 0.02 -0.01 -0.01 -0.03 70 1 -0.01 -0.01 0.00 -0.03 0.00 -0.01 0.03 0.01 0.01 71 1 0.10 0.52 0.00 0.03 0.11 0.00 -0.02 -0.09 0.00 72 1 -0.02 -0.07 0.02 -0.09 -0.02 -0.03 0.14 -0.01 0.06 73 1 -0.01 -0.05 -0.08 -0.03 -0.08 -0.18 0.03 0.10 0.20 74 1 0.10 -0.15 0.22 0.04 -0.04 0.09 -0.04 0.04 -0.10 75 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 77 1 -0.06 0.05 0.14 -0.02 0.02 0.05 0.02 -0.02 -0.06 78 8 0.00 0.02 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 79 1 0.00 -0.37 0.03 0.00 -0.06 0.00 0.00 0.04 0.00 80 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 81 1 -0.03 0.02 -0.01 0.08 -0.04 0.03 -0.14 0.07 -0.06 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 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 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 87 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 88 1 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 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 0.01 0.02 -0.01 -0.01 0.01 -0.01 0.00 91 1 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 -0.01 -0.02 92 1 0.00 0.01 0.00 0.01 -0.02 -0.01 0.01 -0.01 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 -- 1470.8502 1475.8650 1487.2984 Red. masses -- 1.6519 1.2189 1.3145 Frc consts -- 2.1056 1.5643 1.7131 IR Inten -- 5.5049 73.5283 4.8356 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.05 0.06 0.00 0.00 0.00 -0.01 -0.01 0.01 3 6 -0.02 0.13 -0.12 0.00 0.00 0.00 0.00 0.01 -0.01 4 6 0.00 -0.07 0.07 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 0.13 -0.37 0.16 0.00 -0.01 0.00 0.02 -0.03 0.01 7 1 -0.05 0.18 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 -0.13 -0.11 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 9 1 0.22 0.20 -0.32 0.01 0.01 -0.01 0.05 0.05 -0.07 10 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.23 -0.38 -0.24 0.00 -0.01 -0.01 0.02 -0.03 -0.02 14 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.04 0.18 0.12 0.00 0.00 0.00 0.00 0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.03 0.02 0.02 0.00 0.00 0.00 -0.06 -0.03 -0.02 25 6 0.00 -0.02 0.01 0.01 -0.01 0.00 0.10 -0.06 0.00 26 6 0.00 -0.02 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.01 27 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 28 1 -0.02 -0.01 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 29 1 -0.10 0.11 0.08 -0.03 0.03 0.02 -0.30 0.33 0.18 30 1 0.01 0.07 0.02 0.01 0.00 0.00 0.15 0.02 0.05 31 1 -0.12 -0.01 0.11 0.01 0.00 -0.01 0.02 -0.06 -0.04 32 1 -0.27 -0.14 -0.09 0.01 0.01 0.00 0.52 0.26 0.19 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 34 8 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.02 35 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.04 36 1 -0.03 0.04 0.08 -0.02 0.01 0.04 -0.19 0.20 0.43 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.03 0.02 0.00 0.00 0.00 0.00 0.03 0.02 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.01 43 6 0.00 0.01 0.01 0.02 0.02 0.04 0.00 -0.01 -0.01 44 6 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.01 0.01 0.01 45 6 0.00 0.02 0.00 0.00 0.01 0.00 0.01 -0.03 0.01 46 6 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.01 -0.02 47 1 0.01 0.01 0.01 0.02 -0.01 0.03 -0.02 -0.03 -0.02 48 1 0.05 0.03 0.04 0.04 0.05 0.07 -0.05 -0.04 -0.05 49 1 0.00 -0.09 0.03 0.00 -0.04 0.02 0.01 0.14 -0.04 50 1 -0.01 0.02 0.01 -0.01 0.03 0.00 -0.04 -0.02 0.01 51 1 -0.04 -0.04 -0.05 -0.10 -0.07 -0.13 0.03 0.03 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 0.01 0.00 0.00 0.01 0.00 0.00 0.00 55 1 0.04 0.01 -0.04 0.04 0.01 -0.04 -0.03 0.00 0.03 56 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57 1 -0.03 -0.03 0.01 -0.02 -0.02 0.01 0.10 0.07 -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 -0.01 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 0.01 -0.01 0.01 0.00 0.01 0.00 62 1 0.00 0.00 0.00 -0.06 0.09 -0.01 0.02 -0.05 0.00 63 1 0.00 0.00 0.00 0.00 0.09 -0.03 0.00 -0.05 0.01 64 1 0.00 0.00 0.00 -0.04 0.08 -0.07 0.02 -0.04 0.04 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 -0.02 0.01 -0.02 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 68 6 -0.01 0.00 0.01 0.06 -0.03 -0.05 0.00 0.00 0.00 69 6 0.00 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 70 1 0.01 0.00 0.00 0.03 -0.03 0.01 0.00 0.00 0.00 71 1 0.00 -0.01 0.00 -0.09 -0.07 -0.01 0.00 0.00 0.00 72 1 0.04 -0.01 0.02 -0.42 0.27 -0.25 0.00 -0.01 0.00 73 1 0.00 0.02 0.04 0.05 -0.05 0.05 0.00 -0.01 -0.02 74 1 -0.01 0.01 -0.02 0.04 -0.03 0.11 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 0.01 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 -0.01 -0.03 0.03 0.08 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 -0.05 0.02 0.04 0.00 0.00 0.00 81 1 -0.05 0.03 -0.02 0.62 -0.31 0.24 -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 0.01 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 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.01 92 1 -0.02 0.01 0.00 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 0.00 217 218 219 A A A Frequencies -- 1491.2957 1492.6323 1495.0249 Red. masses -- 1.2064 1.2559 1.2558 Frc consts -- 1.5808 1.6486 1.6538 IR Inten -- 15.5556 15.5243 14.4552 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 -0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.02 0.01 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 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.05 -0.04 -0.02 0.00 0.00 0.00 29 1 -0.02 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 30 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 -0.01 -0.03 -0.01 0.03 0.00 0.00 0.00 32 1 0.04 0.02 0.01 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 -0.01 0.01 0.03 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 -0.01 -0.01 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.03 -0.06 -0.03 0.00 0.00 0.00 40 8 0.00 0.00 0.00 -0.04 0.05 0.01 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.01 0.01 0.02 0.00 0.00 0.00 42 6 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.03 0.02 0.03 0.00 0.00 0.00 0.00 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 0.00 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 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 -0.02 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.03 -0.09 0.02 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.24 0.48 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 63 1 -0.02 0.51 -0.04 0.00 0.02 0.00 0.00 0.00 0.00 64 1 -0.22 0.43 -0.40 -0.01 0.02 -0.02 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 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 0.00 0.00 68 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 71 1 0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 72 1 0.06 -0.04 0.04 0.00 0.00 0.00 0.01 0.00 0.00 73 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 74 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.11 0.05 -0.04 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 -0.03 0.07 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.05 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.09 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 0.44 -0.11 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.64 0.07 88 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.29 0.44 0.06 89 6 0.00 0.00 0.00 -0.04 0.07 0.05 0.00 0.00 0.00 90 1 -0.01 0.01 0.02 0.34 -0.32 -0.26 0.00 0.00 0.00 91 1 0.00 0.01 0.01 0.00 -0.43 -0.48 0.00 0.00 0.00 92 1 0.00 0.02 0.01 0.22 -0.47 -0.12 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 -- 1510.3683 1511.3235 1513.1239 Red. masses -- 1.0480 1.2449 1.0542 Frc consts -- 1.4086 1.6753 1.4221 IR Inten -- 9.3415 8.4784 17.5853 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.03 -0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 6 1 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 -0.01 0.01 7 1 0.00 0.00 0.00 -0.02 0.00 -0.04 0.00 0.00 0.01 8 1 0.00 0.00 0.00 0.03 0.02 -0.01 -0.01 -0.02 -0.01 9 1 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 8 0.00 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 0.02 0.01 0.00 -0.01 0.00 16 6 0.00 0.00 0.00 -0.04 -0.03 -0.06 0.01 0.00 0.01 17 8 0.00 0.00 0.00 -0.03 0.02 0.05 0.00 -0.01 -0.01 18 8 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.08 0.01 0.03 -0.01 -0.06 0.01 20 1 0.00 0.00 0.00 0.52 -0.21 -0.03 0.39 -0.08 0.10 21 1 -0.01 0.00 0.00 0.50 -0.04 -0.08 -0.45 0.23 -0.23 22 1 0.00 0.01 0.01 0.39 -0.02 -0.49 0.15 0.70 0.04 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 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 -0.01 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 -0.01 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 -0.06 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.05 0.42 0.22 0.00 0.00 0.00 -0.01 -0.01 -0.01 63 1 0.09 -0.41 -0.24 0.00 0.00 -0.01 0.00 0.01 0.00 64 1 0.68 0.17 -0.21 0.01 0.00 0.00 -0.01 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 0.00 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 0.03 -0.02 0.01 0.01 -0.01 0.02 0.01 -0.01 -0.01 91 1 -0.03 -0.04 0.03 -0.01 -0.02 0.00 -0.01 -0.01 0.02 92 1 -0.03 0.02 0.00 0.01 0.01 0.00 -0.03 0.00 0.00 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 -- 1514.0494 1514.9174 1518.3929 Red. masses -- 1.0480 1.0484 1.0458 Frc consts -- 1.4154 1.4176 1.4206 IR Inten -- 8.6067 9.7976 8.4418 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 -0.01 0.01 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 -0.02 0.01 0.00 0.00 0.00 0.01 21 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 0.00 0.00 22 1 0.00 0.00 0.00 -0.01 -0.03 0.01 0.00 0.02 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 0.01 -0.01 -0.01 0.00 -0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 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 0.01 0.00 0.00 0.00 0.00 -0.01 62 1 0.00 0.00 0.00 -0.05 -0.04 -0.05 0.06 0.00 0.04 63 1 0.00 0.00 0.00 0.01 0.04 -0.03 -0.02 -0.02 0.06 64 1 0.00 0.00 0.00 -0.04 -0.03 0.04 -0.01 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 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.40 0.26 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.16 -0.06 0.71 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.39 -0.23 0.15 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.04 -0.01 -0.03 90 1 0.00 0.00 0.00 0.36 -0.32 0.22 0.03 -0.05 0.62 91 1 0.00 0.00 0.00 -0.37 -0.50 0.36 0.06 -0.11 -0.32 92 1 0.00 0.00 0.00 -0.31 0.30 0.03 0.57 0.34 0.20 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 -- 1519.2687 1519.7578 1537.8245 Red. masses -- 1.0458 1.0468 1.0571 Frc consts -- 1.4222 1.4245 1.4730 IR Inten -- 7.6456 9.6229 18.7576 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 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 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 0.01 0.01 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.05 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.16 0.38 0.56 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 -0.36 0.53 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.04 -0.22 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 -0.02 0.00 0.00 0.00 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 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.54 0.03 0.39 0.01 0.00 0.01 0.00 0.00 0.00 63 1 -0.19 -0.11 0.62 0.00 0.00 0.01 0.00 0.00 0.00 64 1 -0.14 0.21 -0.20 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 -0.01 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 0.00 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 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 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 -0.03 -0.01 0.00 0.00 0.00 86 1 -0.01 -0.01 0.00 0.50 0.37 -0.28 0.00 0.00 0.00 87 1 0.00 0.00 0.00 -0.06 -0.27 -0.06 0.00 0.00 0.00 88 1 -0.01 -0.01 -0.01 0.30 0.33 0.50 0.00 0.00 0.00 89 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.02 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 91 1 -0.04 -0.03 0.07 0.00 0.00 0.00 0.00 0.00 0.00 92 1 -0.09 -0.01 -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 0.00 229 230 231 A A A Frequencies -- 1703.7424 1771.7396 1802.3940 Red. masses -- 7.8213 12.4070 11.2476 Frc consts -- 13.3763 22.9466 21.5283 IR Inten -- 102.9458 465.7345 328.3763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.38 -0.35 0.23 -0.10 -0.05 0.00 -0.01 -0.01 0.00 2 6 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.04 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.38 0.34 -0.13 0.03 0.03 -0.01 0.00 0.00 0.00 6 1 0.03 -0.05 0.03 0.00 -0.02 0.01 -0.01 0.00 0.01 7 1 -0.19 -0.06 -0.22 0.01 0.02 0.02 0.00 0.00 0.00 8 1 -0.37 -0.23 -0.28 -0.05 -0.02 -0.03 -0.01 0.00 0.00 9 1 0.09 0.03 0.06 0.01 0.01 0.00 -0.01 0.00 -0.02 10 8 0.03 0.03 -0.06 0.01 0.01 0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 14 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.06 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 16 6 -0.03 0.03 0.04 0.71 0.11 -0.35 0.12 0.02 -0.06 17 8 0.00 -0.01 -0.01 -0.04 0.00 0.02 -0.01 0.00 0.01 18 8 0.06 0.01 -0.02 -0.45 -0.07 0.22 -0.08 -0.01 0.04 19 6 0.00 0.00 0.00 -0.02 0.01 0.03 0.00 0.00 0.00 20 1 -0.03 0.03 0.02 0.08 -0.06 0.00 0.01 -0.01 0.00 21 1 0.01 -0.03 0.04 0.11 0.02 0.00 0.01 0.00 0.00 22 1 -0.01 -0.05 -0.01 0.09 -0.02 -0.11 0.01 0.00 -0.01 23 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.03 -0.04 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 28 1 0.00 0.00 0.00 -0.01 0.02 0.02 0.04 -0.14 -0.08 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 30 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 31 1 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.01 0.00 32 1 0.02 0.01 0.00 0.06 0.00 0.03 0.01 0.05 0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 39 6 0.00 0.00 0.00 -0.09 -0.04 -0.11 0.48 0.20 0.56 40 8 0.00 0.00 0.00 0.01 0.00 0.01 -0.06 0.01 -0.03 41 8 0.00 0.00 0.00 0.06 0.03 0.07 -0.29 -0.13 -0.35 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 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 51 1 0.00 0.00 0.00 -0.01 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 -0.01 -0.02 0.01 -0.05 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 0.01 0.00 0.04 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 0.03 -0.02 0.01 63 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.04 64 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -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 0.00 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 0.01 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 -0.01 0.00 0.00 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 0.00 0.00 84 8 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 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 -0.01 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 -0.01 -0.01 0.00 0.03 0.02 90 1 0.00 0.00 0.00 -0.03 0.02 0.02 0.14 -0.09 -0.04 91 1 0.00 0.00 0.00 0.00 0.04 0.04 0.00 -0.17 -0.18 92 1 0.00 0.00 0.00 -0.01 0.03 0.00 0.10 -0.14 0.00 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 -- 1807.3881 1845.5839 3009.5095 Red. masses -- 11.5997 11.8493 1.0828 Frc consts -- 22.3254 23.7800 5.7779 IR Inten -- 219.6302 198.6728 4.8665 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 -0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 0.01 0.02 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.08 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.02 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.15 -0.19 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 -0.15 0.90 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.03 32 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 39 6 -0.01 0.00 -0.01 0.04 0.02 0.04 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 0.01 0.00 0.01 -0.02 -0.01 -0.03 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.02 0.03 -0.04 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 -0.01 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.04 -0.08 0.10 0.00 0.00 0.00 48 1 -0.02 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 -0.01 -0.04 0.03 0.00 0.00 0.00 51 1 0.00 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.01 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.01 0.01 -0.01 0.00 0.00 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 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 58 6 0.00 0.00 0.01 0.20 -0.09 0.75 0.00 0.00 0.00 59 8 0.00 0.00 0.00 -0.01 -0.01 -0.05 0.00 0.00 0.00 60 8 0.00 0.00 0.00 -0.13 0.05 -0.49 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 0.00 0.00 62 1 0.00 0.00 0.00 -0.04 0.13 0.06 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.01 0.13 0.03 0.00 0.00 0.00 64 1 0.00 0.00 0.00 -0.06 0.16 -0.13 0.00 0.00 0.00 65 6 -0.03 -0.05 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 73 1 0.01 0.03 -0.03 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 0.00 -0.01 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 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.01 0.00 0.00 -0.03 0.02 -0.01 0.00 0.00 0.00 82 6 0.63 0.44 0.16 0.00 0.00 0.00 0.00 0.00 0.00 83 8 -0.07 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 84 8 -0.39 -0.28 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.11 -0.13 0.05 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.04 -0.24 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.12 -0.12 -0.02 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 0.01 -0.01 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.01 -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 0.00 235 236 237 A A A Frequencies -- 3019.1381 3030.6065 3032.1972 Red. masses -- 1.0814 1.0850 1.0854 Frc consts -- 5.8075 5.8713 5.8795 IR Inten -- 11.9007 47.5325 19.2109 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 -0.01 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.02 0.05 -0.06 0.00 0.00 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 0.00 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 -0.24 -0.59 0.72 0.01 0.03 -0.03 30 1 0.00 0.00 0.00 -0.07 -0.04 0.24 0.00 0.00 -0.01 31 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.04 -0.01 -0.08 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.01 -0.01 0.00 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 0.01 0.00 -0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.07 0.05 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 -0.01 0.00 0.01 48 1 0.00 0.01 0.00 -0.01 0.03 -0.03 -0.14 0.79 -0.57 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 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 -0.09 -0.03 0.07 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 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 0.01 -0.02 -0.08 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 -0.13 0.19 0.97 0.00 0.00 0.00 0.00 0.00 -0.01 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.06 0.03 -0.03 0.00 0.00 0.00 0.01 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 -- 3042.0720 3054.1265 3063.2571 Red. masses -- 1.0845 1.0854 1.0858 Frc consts -- 5.9130 5.9650 6.0031 IR Inten -- 27.5102 8.0274 16.9992 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 0.01 0.01 0.01 0.00 0.00 0.00 -0.05 -0.04 -0.05 4 6 -0.07 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.07 -0.07 -0.08 0.00 0.00 0.00 0.55 0.53 0.63 7 1 0.85 0.01 -0.51 0.00 0.00 0.00 0.11 0.00 -0.07 8 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 9 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 -0.04 -0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.01 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 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.02 0.00 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 0.04 -0.02 -0.07 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 0.18 -0.04 -0.13 0.01 0.00 -0.01 48 1 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 49 1 0.00 0.00 0.00 -0.43 0.22 0.84 0.00 0.00 0.00 50 1 0.00 0.00 0.00 -0.02 -0.01 -0.03 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 0.01 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 0.00 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 -- 3064.1335 3071.3873 3077.3174 Red. masses -- 1.0831 1.0865 1.0846 Frc consts -- 5.9917 6.0389 6.0515 IR Inten -- 12.5883 4.2160 29.8362 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 29 1 0.00 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 -0.07 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 -0.05 -0.01 0.04 -0.03 -0.01 0.03 44 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 45 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.78 -0.17 -0.55 -0.04 0.01 0.03 -0.01 0.00 0.01 48 1 0.00 0.01 -0.01 -0.01 0.09 -0.06 -0.01 0.05 -0.03 49 1 0.10 -0.05 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.04 0.01 -0.03 0.62 0.18 -0.52 0.40 0.12 -0.33 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 -0.01 0.00 0.00 0.01 68 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 69 6 0.00 0.00 0.00 0.04 0.02 -0.01 -0.06 -0.03 0.02 70 1 0.00 0.00 0.00 0.00 0.01 0.03 0.00 -0.01 -0.04 71 1 0.00 0.00 0.00 -0.01 0.01 0.06 0.02 -0.02 -0.12 72 1 0.00 0.00 -0.01 0.02 -0.03 -0.11 -0.05 0.06 0.25 73 1 -0.01 -0.01 0.00 -0.45 -0.21 0.17 0.67 0.31 -0.27 74 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.01 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 0.00 244 245 246 A A A Frequencies -- 3080.8001 3083.1925 3084.1226 Red. masses -- 1.0845 1.0291 1.0298 Frc consts -- 6.0649 5.7640 5.7711 IR Inten -- 6.0991 22.4488 23.4694 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 0.00 0.02 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.15 0.53 -0.38 0.00 0.01 0.00 21 1 0.00 0.00 0.00 -0.09 -0.41 -0.28 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.40 -0.10 0.37 0.00 0.00 0.00 23 6 0.00 0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.02 -0.40 0.89 0.00 0.00 0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.11 0.04 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 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 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 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 0.01 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.01 -0.04 -0.01 86 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.15 0.19 0.60 87 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.42 0.08 -0.09 88 1 0.00 0.00 0.00 0.00 0.00 0.01 0.37 0.27 -0.43 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 -0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.04 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.01 0.03 -0.06 0.00 0.00 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 0.00 247 248 249 A A A Frequencies -- 3084.7023 3086.5312 3091.4049 Red. masses -- 1.0849 1.0302 1.0282 Frc consts -- 6.0824 5.7823 5.7895 IR Inten -- 7.0810 17.6200 20.1087 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.00 -0.01 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 -0.01 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 -0.01 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 -0.04 0.09 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 -0.02 0.01 -0.02 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 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 0.02 0.01 -0.02 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 0.00 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 -0.02 0.03 -0.02 62 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.33 -0.15 0.43 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.61 0.08 0.18 64 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.34 -0.38 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 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.01 -0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 68 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 69 6 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 71 1 -0.13 0.11 0.79 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.09 -0.11 -0.42 0.00 0.00 0.00 0.00 0.00 0.01 73 1 0.21 0.10 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.24 0.07 -0.09 0.00 0.00 0.00 0.01 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 -0.02 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 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 -0.03 -0.03 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.44 0.44 -0.01 0.00 0.00 0.00 91 1 0.00 0.00 0.00 -0.37 0.15 -0.17 0.00 0.00 0.00 92 1 0.00 0.00 0.00 -0.09 -0.23 0.59 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 -- 3098.1354 3102.5664 3103.3134 Red. masses -- 1.0870 1.0873 1.0883 Frc consts -- 6.1474 6.1664 6.1754 IR Inten -- 20.2382 0.1831 40.5747 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 -0.03 0.04 0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.03 -0.02 -0.08 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.02 -0.06 0.06 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.41 0.18 0.88 0.01 0.00 -0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.02 -0.01 0.02 0.00 0.00 0.00 0.02 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 0.00 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 -0.01 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 0.00 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 -0.05 -0.02 0.02 0.00 0.00 0.00 -0.05 -0.01 0.02 67 6 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 0.01 0.04 68 6 0.01 -0.01 -0.05 0.00 0.00 0.00 -0.01 0.01 0.04 69 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 70 1 0.00 0.01 0.04 0.00 0.00 0.00 0.00 0.00 -0.02 71 1 -0.04 0.03 0.19 0.00 0.00 -0.01 0.08 -0.07 -0.51 72 1 -0.14 0.16 0.64 0.00 0.00 -0.01 0.11 -0.12 -0.48 73 1 -0.14 -0.07 0.06 0.00 0.00 0.00 0.07 0.03 -0.03 74 1 0.61 0.18 -0.23 0.01 0.00 0.00 0.61 0.18 -0.23 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 0.00 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 0.01 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 0.00 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 -- 3125.6220 3145.2526 3162.3437 Red. masses -- 1.0872 1.0849 1.1081 Frc consts -- 6.2577 6.3232 6.5290 IR Inten -- 12.8298 8.9902 16.0776 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 0.04 -0.07 -0.02 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 0.03 0.02 0.03 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.02 -0.01 -0.46 0.84 0.25 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.06 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 -0.07 0.15 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.02 0.03 -0.04 0.00 0.00 0.00 30 1 -0.01 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.66 -0.24 0.69 0.02 -0.01 0.02 0.00 0.00 0.00 32 1 -0.01 0.00 0.02 0.02 -0.01 -0.04 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 0.00 0.00 -0.02 -0.01 0.09 86 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 -0.22 -0.64 87 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.43 0.30 -0.47 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 0.00 256 257 258 A A A Frequencies -- 3166.8668 3167.2773 3170.3107 Red. masses -- 1.1086 1.1075 1.0881 Frc consts -- 6.5506 6.5458 6.4434 IR Inten -- 15.4233 11.7725 1.5856 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 0.03 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 -0.09 0.03 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.16 0.57 -0.42 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.11 0.46 0.34 0.00 0.00 0.00 22 1 0.01 0.00 0.00 -0.27 0.05 -0.24 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 -0.04 0.00 -0.08 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 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 0.00 0.00 0.00 -0.02 0.01 0.04 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.47 0.05 0.88 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 0.01 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 0.00 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 0.05 0.06 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 90 1 -0.51 -0.49 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 91 1 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 -0.08 -0.25 0.65 0.00 0.00 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 0.00 259 260 261 A A A Frequencies -- 3177.0230 3185.7586 3195.0153 Red. masses -- 1.1081 1.1093 1.1093 Frc consts -- 6.5900 6.6334 6.6718 IR Inten -- 14.9227 8.8291 6.7816 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 0.02 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 -0.05 -0.02 -0.08 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.04 -0.11 0.06 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.12 0.52 0.35 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.54 -0.14 0.50 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 -0.09 -0.03 0.01 0.00 0.00 0.00 0.00 -0.04 -0.09 62 1 0.36 0.17 -0.51 0.00 0.00 0.00 -0.30 -0.14 0.38 63 1 0.69 0.09 0.22 0.00 0.00 0.00 0.21 0.02 0.04 64 1 0.00 0.13 0.16 0.00 0.00 0.00 0.07 0.54 0.63 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 0.00 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 0.01 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 0.00 262 263 264 A A A Frequencies -- 3199.4100 3202.6207 3226.4525 Red. masses -- 1.1074 1.1075 1.0908 Frc consts -- 6.6788 6.6926 6.6905 IR Inten -- 10.6247 7.7040 2.7511 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 0.02 -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 -0.02 0.00 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.22 0.97 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 -0.02 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 -0.01 0.00 -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 0.00 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 -0.09 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.05 0.08 0.26 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.87 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.18 0.13 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 -0.08 0.02 -0.05 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.21 0.22 -0.02 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.77 -0.31 0.35 0.00 0.00 0.00 92 1 0.00 0.00 0.00 -0.05 -0.11 0.27 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 -- 3552.6050 3641.7723 3709.7922 Red. masses -- 1.0670 1.0660 1.0652 Frc consts -- 7.9340 8.3297 8.6377 IR Inten -- 479.4419 154.3742 43.5819 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 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 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 -0.05 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.74 -0.46 0.48 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 -0.01 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 -0.01 0.00 -0.01 0.02 0.01 0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.02 -0.02 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 0.02 72 1 0.00 0.00 0.00 0.00 0.00 0.02 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 -0.01 0.00 -0.01 78 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.06 79 1 0.00 0.00 0.00 0.00 0.00 0.01 0.11 0.16 0.98 80 8 0.00 0.00 0.00 0.01 -0.01 -0.06 0.00 0.00 0.00 81 1 0.00 0.00 0.00 -0.22 0.14 0.96 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 -- 3712.6133 3735.0207 3736.6840 Red. masses -- 1.0654 1.0661 1.0656 Frc consts -- 8.6519 8.7629 8.7662 IR Inten -- 52.0104 46.6858 30.1677 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 -0.01 0.04 -0.05 13 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.56 0.82 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.02 -0.05 -0.03 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.38 0.82 0.42 0.00 0.01 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 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 -0.04 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.71 0.34 0.62 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 -0.02 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 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 -- 3744.4722 3745.7199 3749.2409 Red. masses -- 1.0665 1.0664 1.0667 Frc consts -- 8.8102 8.8154 8.8348 IR Inten -- 51.5189 62.9847 37.4644 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.05 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.58 0.80 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 0.02 -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 0.00 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 0.01 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 0.00 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 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.53 0.84 0.05 0.02 -0.03 0.00 0.00 -0.01 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 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 -0.05 0.02 -0.03 0.00 0.00 0.00 77 1 0.03 -0.01 0.02 0.82 -0.25 0.51 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 0.02 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 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 0.97712 -0.20042 -0.07119 Y 0.01871 -0.25241 0.96744 Z 0.21187 0.94664 0.24288 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00369 0.00162 0.00156 Rotational constants (GHZ): 0.07685 0.03368 0.03241 Zero-point vibrational energy 1921189.4 (Joules/Mol) 459.17529 (Kcal/Mol) Warning -- explicit consideration of 93 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 18.00 24.18 29.46 36.53 44.16 (Kelvin) 46.70 55.82 61.41 65.35 71.80 83.09 90.26 91.50 103.01 104.20 112.12 114.39 120.35 129.52 132.11 138.35 143.00 163.73 166.33 174.08 176.12 180.56 182.29 187.52 195.40 197.04 202.50 222.06 223.78 234.22 244.19 254.94 262.53 265.18 273.64 277.85 287.78 299.00 307.74 313.00 333.15 349.02 357.23 371.15 374.23 388.76 392.73 395.52 411.97 416.01 427.26 447.55 451.15 469.08 485.78 493.70 506.81 517.79 520.33 533.42 540.98 551.06 554.37 561.49 567.79 579.01 586.61 608.64 616.25 627.70 641.07 647.64 658.13 661.37 669.91 693.25 699.18 702.31 724.74 762.65 773.10 789.30 811.30 850.61 874.42 877.51 881.50 886.15 904.55 911.74 981.99 993.64 1011.29 1015.11 1025.57 1048.58 1096.95 1108.47 1123.75 1137.34 1143.09 1166.27 1177.43 1181.22 1186.40 1193.57 1223.61 1229.54 1237.99 1248.43 1263.35 1283.03 1290.00 1309.57 1318.76 1337.40 1338.55 1352.27 1362.09 1376.48 1402.17 1407.06 1442.26 1454.42 1463.90 1472.74 1483.38 1487.73 1499.96 1518.92 1522.02 1524.18 1539.51 1543.72 1560.98 1567.18 1575.57 1588.99 1591.94 1596.16 1598.57 1610.88 1618.17 1623.10 1633.62 1646.05 1651.11 1652.67 1663.34 1678.28 1696.00 1697.34 1700.15 1701.70 1704.98 1708.26 1725.32 1743.14 1751.14 1752.39 1753.33 1754.11 1781.28 1788.97 1799.15 1800.14 1801.48 1826.72 1836.33 1838.06 1845.67 1850.72 1869.20 1882.61 1890.74 1902.92 1907.64 1918.13 1920.86 1927.62 1935.12 1944.57 1947.60 1961.43 1971.79 1982.93 1983.47 1986.07 1996.47 2001.68 2008.22 2009.58 2012.35 2024.72 2028.13 2031.49 2037.48 2040.93 2047.80 2054.64 2068.91 2073.62 2080.25 2089.94 2097.60 2098.53 2107.15 2110.37 2116.22 2123.44 2139.89 2145.64 2147.56 2151.00 2173.08 2174.45 2177.05 2178.38 2179.63 2184.63 2185.89 2186.59 2212.58 2451.30 2549.13 2593.24 2600.43 2655.38 4330.01 4343.86 4360.36 4362.65 4376.86 4394.20 4407.34 4408.60 4419.04 4427.57 4432.58 4436.02 4437.36 4438.19 4440.82 4447.84 4457.52 4463.90 4464.97 4497.07 4525.31 4549.90 4556.41 4557.00 4561.36 4571.02 4583.59 4596.91 4603.23 4607.85 4642.14 5111.40 5239.69 5337.56 5341.62 5373.85 5376.25 5387.45 5389.25 5394.31 Zero-point correction= 0.731742 (Hartree/Particle) Thermal correction to Energy= 0.786398 Thermal correction to Enthalpy= 0.787342 Thermal correction to Gibbs Free Energy= 0.639452 Sum of electronic and zero-point Energies= -3495.369211 Sum of electronic and thermal Energies= -3495.314555 Sum of electronic and thermal Enthalpies= -3495.313611 Sum of electronic and thermal Free Energies= -3495.461501 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 493.472 201.096 311.261 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 45.913 Rotational 0.889 2.981 39.479 Vibrational 491.695 195.134 225.868 Vibration 1 0.593 1.987 7.566 Vibration 2 0.593 1.986 6.980 Vibration 3 0.593 1.986 6.587 Vibration 4 0.593 1.985 6.161 Vibration 5 0.594 1.984 5.784 Vibration 6 0.594 1.983 5.673 Vibration 7 0.594 1.981 5.319 Vibration 8 0.595 1.980 5.131 Vibration 9 0.595 1.979 5.007 Vibration 10 0.595 1.978 4.821 Vibration 11 0.596 1.974 4.533 Vibration 12 0.597 1.972 4.369 Vibration 13 0.597 1.972 4.342 Vibration 14 0.598 1.968 4.109 Vibration 15 0.599 1.967 4.086 Vibration 16 0.599 1.964 3.942 Vibration 17 0.600 1.963 3.903 Vibration 18 0.601 1.960 3.803 Vibration 19 0.602 1.956 3.660 Vibration 20 0.602 1.955 3.621 Vibration 21 0.603 1.952 3.531 Vibration 22 0.604 1.950 3.466 Vibration 23 0.607 1.938 3.203 Vibration 24 0.608 1.936 3.173 Vibration 25 0.609 1.932 3.084 Vibration 26 0.610 1.930 3.062 Vibration 27 0.610 1.928 3.014 Vibration 28 0.611 1.926 2.996 Vibration 29 0.612 1.923 2.941 Vibration 30 0.614 1.918 2.862 Vibration 31 0.614 1.916 2.846 Vibration 32 0.615 1.913 2.794 Vibration 33 0.620 1.898 2.618 Vibration 34 0.620 1.896 2.603 Vibration 35 0.623 1.888 2.517 Vibration 36 0.625 1.880 2.439 Vibration 37 0.628 1.870 2.358 Vibration 38 0.630 1.864 2.303 Vibration 39 0.631 1.861 2.284 Vibration 40 0.634 1.853 2.226 Vibration 41 0.635 1.849 2.198 Vibration 42 0.638 1.840 2.133 Vibration 43 0.641 1.829 2.063 Vibration 44 0.644 1.820 2.010 Vibration 45 0.646 1.814 1.979 Vibration 46 0.653 1.793 1.867 Vibration 47 0.659 1.775 1.784 Vibration 48 0.662 1.766 1.743 Vibration 49 0.667 1.749 1.676 Vibration 50 0.668 1.746 1.661 Vibration 51 0.674 1.728 1.595 Vibration 52 0.676 1.723 1.577 Vibration 53 0.677 1.720 1.565 Vibration 54 0.684 1.699 1.496 Vibration 55 0.686 1.694 1.479 Vibration 56 0.691 1.679 1.434 Vibration 57 0.700 1.653 1.357 Vibration 58 0.701 1.648 1.343 Vibration 59 0.710 1.623 1.280 Vibration 60 0.718 1.600 1.223 Vibration 61 0.722 1.589 1.198 Vibration 62 0.729 1.571 1.156 Vibration 63 0.734 1.555 1.123 Vibration 64 0.736 1.551 1.115 Vibration 65 0.743 1.532 1.077 Vibration 66 0.747 1.521 1.055 Vibration 67 0.752 1.506 1.027 Vibration 68 0.754 1.502 1.018 Vibration 69 0.758 1.491 0.999 Vibration 70 0.762 1.482 0.983 Vibration 71 0.768 1.465 0.954 Vibration 72 0.772 1.453 0.935 Vibration 73 0.785 1.420 0.882 Vibration 74 0.790 1.409 0.864 Vibration 75 0.797 1.391 0.838 Vibration 76 0.805 1.371 0.809 Vibration 77 0.809 1.361 0.795 Vibration 78 0.816 1.344 0.774 Vibration 79 0.818 1.339 0.767 Vibration 80 0.823 1.326 0.750 Vibration 81 0.838 1.290 0.705 Vibration 82 0.842 1.281 0.694 Vibration 83 0.844 1.276 0.688 Vibration 84 0.859 1.242 0.649 Vibration 85 0.885 1.183 0.587 Vibration 86 0.892 1.167 0.571 Vibration 87 0.904 1.143 0.547 Vibration 88 0.920 1.109 0.516 Vibration 89 0.949 1.051 0.465 Vibration 90 0.967 1.015 0.437 Vibration 91 0.969 1.011 0.433 Vibration 92 0.972 1.005 0.428 Vibration 93 0.975 0.998 0.423 Q Log10(Q) Ln(Q) Total Bot -294.126970 -677.252376 Total V=0 42.450456 97.745787 Vib (Bot) -311.051957 -716.223600 Vib (Bot) 1 0.165596D+02 1.219049 2.806964 Vib (Bot) 2 0.123284D+02 1.090908 2.511909 Vib (Bot) 3 0.101151D+02 1.004969 2.314026 Vib (Bot) 4 0.815729D+01 0.911546 2.098912 Vib (Bot) 5 0.674614D+01 0.829055 1.908971 Vib (Bot) 6 0.637830D+01 0.804705 1.852902 Vib (Bot) 7 0.533312D+01 0.726981 1.673936 Vib (Bot) 8 0.484671D+01 0.685447 1.578299 Vib (Bot) 9 0.455321D+01 0.658318 1.515832 Vib (Bot) 10 0.414239D+01 0.617251 1.421273 Vib (Bot) 11 0.357663D+01 0.553474 1.274420 Vib (Bot) 12 0.329058D+01 0.517272 1.191064 Vib (Bot) 13 0.324578D+01 0.511319 1.177355 Vib (Bot) 14 0.288000D+01 0.459392 1.057790 Vib (Bot) 15 0.284691D+01 0.454373 1.046233 Vib (Bot) 16 0.264353D+01 0.422184 0.972115 Vib (Bot) 17 0.259062D+01 0.413403 0.951896 Vib (Bot) 18 0.246059D+01 0.391039 0.900401 Vib (Bot) 19 0.228395D+01 0.358687 0.825908 Vib (Bot) 20 0.223852D+01 0.349961 0.805815 Vib (Bot) 21 0.213576D+01 0.329552 0.758821 Vib (Bot) 22 0.206516D+01 0.314955 0.725210 Vib (Bot) 23 0.179832D+01 0.254867 0.586852 Vib (Bot) 24 0.176951D+01 0.247854 0.570705 Vib (Bot) 25 0.168863D+01 0.227534 0.523916 Vib (Bot) 26 0.166851D+01 0.222328 0.511929 Vib (Bot) 27 0.162632D+01 0.211205 0.486318 Vib (Bot) 28 0.161035D+01 0.206919 0.476449 Vib (Bot) 29 0.156402D+01 0.194241 0.447257 Vib (Bot) 30 0.149889D+01 0.175769 0.404722 Vib (Bot) 31 0.148596D+01 0.172008 0.396063 Vib (Bot) 32 0.144444D+01 0.159700 0.367722 Vib (Bot) 33 0.131209D+01 0.117964 0.271623 Vib (Bot) 34 0.130156D+01 0.114466 0.263567 Vib (Bot) 35 0.124081D+01 0.093707 0.215767 Vib (Bot) 36 0.118751D+01 0.074638 0.171861 Vib (Bot) 37 0.113462D+01 0.054852 0.126300 Vib (Bot) 38 0.109982D+01 0.041323 0.095149 Vib (Bot) 39 0.108810D+01 0.036668 0.084432 Vib (Bot) 40 0.105224D+01 0.022114 0.050919 Vib (Bot) 41 0.103518D+01 0.015015 0.034574 Vib (Bot) 42 0.996888D+00 -0.001354 -0.003117 Vib (Bot) 43 0.956559D+00 -0.019288 -0.044412 Vib (Bot) 44 0.927118D+00 -0.032865 -0.075674 Vib (Bot) 45 0.910180D+00 -0.040873 -0.094113 Vib (Bot) 46 0.850016D+00 -0.070573 -0.162501 Vib (Bot) 47 0.807351D+00 -0.092938 -0.213997 Vib (Bot) 48 0.786695D+00 -0.104193 -0.239914 Vib (Bot) 49 0.753699D+00 -0.122802 -0.282763 Vib (Bot) 50 0.746717D+00 -0.126844 -0.292070 Vib (Bot) 51 0.715177D+00 -0.145586 -0.335225 Vib (Bot) 52 0.706937D+00 -0.150619 -0.346813 Vib (Bot) 53 0.701255D+00 -0.154124 -0.354884 Vib (Bot) 54 0.669198D+00 -0.174445 -0.401675 Vib (Bot) 55 0.661685D+00 -0.179349 -0.412966 Vib (Bot) 56 0.641498D+00 -0.192805 -0.443950 Vib (Bot) 57 0.607509D+00 -0.216447 -0.498388 Vib (Bot) 58 0.601786D+00 -0.220558 -0.507853 Vib (Bot) 59 0.574497D+00 -0.240713 -0.554261 Vib (Bot) 60 0.550781D+00 -0.259021 -0.596419 Vib (Bot) 61 0.540056D+00 -0.267561 -0.616082 Vib (Bot) 62 0.523010D+00 -0.281490 -0.648154 Vib (Bot) 63 0.509342D+00 -0.292990 -0.674635 Vib (Bot) 64 0.506268D+00 -0.295619 -0.680689 Vib (Bot) 65 0.490809D+00 -0.309088 -0.711701 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0.319040D+01 0.503845 1.160146 Vib (V=0) 17 0.313843D+01 0.496712 1.143722 Vib (V=0) 18 0.301088D+01 0.478693 1.102231 Vib (V=0) 19 0.283804D+01 0.453019 1.043115 Vib (V=0) 20 0.279368D+01 0.446177 1.027360 Vib (V=0) 21 0.269350D+01 0.430318 0.990843 Vib (V=0) 22 0.262483D+01 0.419101 0.965016 Vib (V=0) 23 0.236653D+01 0.374113 0.861426 Vib (V=0) 24 0.233880D+01 0.368993 0.849637 Vib (V=0) 25 0.226110D+01 0.354319 0.815850 Vib (V=0) 26 0.224181D+01 0.350600 0.807285 Vib (V=0) 27 0.220144D+01 0.342707 0.789113 Vib (V=0) 28 0.218618D+01 0.339687 0.782157 Vib (V=0) 29 0.214199D+01 0.330818 0.761737 Vib (V=0) 30 0.208008D+01 0.318081 0.732407 Vib (V=0) 31 0.206783D+01 0.315514 0.726499 Vib (V=0) 32 0.202853D+01 0.307182 0.707312 Vib (V=0) 33 0.190413D+01 0.279697 0.644026 Vib (V=0) 34 0.189430D+01 0.277448 0.638849 Vib (V=0) 35 0.183777D+01 0.264290 0.608551 Vib (V=0) 36 0.178848D+01 0.252485 0.581367 Vib (V=0) 37 0.173991D+01 0.240526 0.553832 Vib (V=0) 38 0.170814D+01 0.232524 0.535407 Vib (V=0) 39 0.169748D+01 0.229805 0.529145 Vib (V=0) 40 0.166499D+01 0.221412 0.509820 Vib (V=0) 41 0.164961D+01 0.217380 0.500537 Vib (V=0) 42 0.161525D+01 0.208240 0.479491 Vib (V=0) 43 0.157935D+01 0.198480 0.457016 Vib (V=0) 44 0.155335D+01 0.191270 0.440414 Vib (V=0) 45 0.153847D+01 0.187090 0.430791 Vib (V=0) 46 0.148617D+01 0.172068 0.396201 Vib (V=0) 47 0.144964D+01 0.161260 0.371315 Vib (V=0) 48 0.143214D+01 0.155986 0.359172 Vib (V=0) 49 0.140447D+01 0.147512 0.339658 Vib (V=0) 50 0.139866D+01 0.145711 0.335513 Vib (V=0) 51 0.137263D+01 0.137553 0.316727 Vib (V=0) 52 0.136589D+01 0.135415 0.311804 Vib (V=0) 53 0.136125D+01 0.133939 0.308406 Vib (V=0) 54 0.133536D+01 0.125598 0.289201 Vib (V=0) 55 0.132935D+01 0.123640 0.284692 Vib (V=0) 56 0.131334D+01 0.118377 0.272572 Vib (V=0) 57 0.128681D+01 0.109514 0.252165 Vib (V=0) 58 0.128240D+01 0.108023 0.248732 Vib (V=0) 59 0.126161D+01 0.100924 0.232387 Vib (V=0) 60 0.124388D+01 0.094779 0.218236 Vib (V=0) 61 0.123598D+01 0.092010 0.211861 Vib (V=0) 62 0.122356D+01 0.087625 0.201765 Vib (V=0) 63 0.121374D+01 0.084127 0.193709 Vib (V=0) 64 0.121155D+01 0.083342 0.191903 Vib (V=0) 65 0.120064D+01 0.079412 0.182853 Vib (V=0) 66 0.119464D+01 0.077236 0.177843 Vib (V=0) 67 0.118696D+01 0.074436 0.171396 Vib (V=0) 68 0.118451D+01 0.073539 0.169330 Vib (V=0) 69 0.117938D+01 0.071653 0.164987 Vib (V=0) 70 0.117497D+01 0.070028 0.161245 Vib (V=0) 71 0.116742D+01 0.067229 0.154800 Vib (V=0) 72 0.116253D+01 0.065404 0.150598 Vib (V=0) 73 0.114922D+01 0.060404 0.139085 Vib (V=0) 74 0.114492D+01 0.058776 0.135336 Vib (V=0) 75 0.113870D+01 0.056410 0.129890 Vib (V=0) 76 0.113182D+01 0.053776 0.123823 Vib (V=0) 77 0.112857D+01 0.052530 0.120955 Vib (V=0) 78 0.112358D+01 0.050604 0.116520 Vib (V=0) 79 0.112208D+01 0.050025 0.115187 Vib (V=0) 80 0.111823D+01 0.048531 0.111747 Vib (V=0) 81 0.110836D+01 0.044681 0.102883 Vib (V=0) 82 0.110600D+01 0.043755 0.100750 Vib (V=0) 83 0.110478D+01 0.043275 0.099644 Vib (V=0) 84 0.109645D+01 0.039990 0.092080 Vib (V=0) 85 0.108397D+01 0.035016 0.080628 Vib (V=0) 86 0.108084D+01 0.033763 0.077742 Vib (V=0) 87 0.107624D+01 0.031909 0.073474 Vib (V=0) 88 0.107044D+01 0.029561 0.068067 Vib (V=0) 89 0.106120D+01 0.025798 0.059403 Vib (V=0) 90 0.105624D+01 0.023763 0.054716 Vib (V=0) 91 0.105563D+01 0.023511 0.054137 Vib (V=0) 92 0.105485D+01 0.023190 0.053398 Vib (V=0) 93 0.105395D+01 0.022822 0.052550 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.887976D+09 8.948401 20.604456 Rotational 0.947514D+08 7.976586 18.366768 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006485 -0.000005928 0.000008421 2 6 -0.000003582 0.000000807 -0.000004630 3 6 0.000005744 -0.000001247 -0.000002645 4 6 0.000000503 -0.000012137 -0.000010314 5 6 0.000004149 0.000001538 -0.000003944 6 1 -0.000000300 -0.000000572 -0.000004424 7 1 -0.000001471 -0.000001324 -0.000004127 8 1 -0.000001478 -0.000003084 -0.000000578 9 1 0.000001013 0.000000203 -0.000003041 10 8 0.000004369 0.000000974 -0.000005570 11 8 -0.000003347 -0.000002624 -0.000004678 12 8 -0.000002763 -0.000000129 -0.000002110 13 1 0.000000438 0.000000224 -0.000002146 14 8 -0.000000964 0.000004904 0.000001496 15 1 -0.000000295 -0.000002448 -0.000006507 16 6 0.000002799 -0.000006516 0.000000822 17 8 0.000001944 -0.000004139 -0.000004572 18 8 -0.000002781 -0.000000140 -0.000001229 19 6 -0.000007763 -0.000001354 0.000000699 20 1 -0.000000603 -0.000006500 -0.000002580 21 1 -0.000002076 -0.000004239 -0.000000618 22 1 -0.000000850 -0.000004150 -0.000000403 23 6 -0.000008719 0.000003952 0.000000989 24 6 -0.000004484 -0.000025461 0.000006563 25 6 -0.000001388 0.000012053 0.000002931 26 6 0.000006464 0.000003397 -0.000002951 27 6 0.000004435 0.000005250 0.000002296 28 1 0.000001954 0.000003290 -0.000000460 29 1 0.000000462 -0.000000495 -0.000004120 30 1 0.000001531 0.000002516 -0.000001855 31 1 0.000001106 0.000001628 -0.000001687 32 1 0.000007797 0.000009024 -0.000002169 33 8 0.000003750 0.000010244 -0.000006795 34 8 0.000001928 0.000001711 -0.000004792 35 8 0.000003053 -0.000001416 -0.000006805 36 1 0.000002134 0.000002956 -0.000002035 37 8 -0.000002584 0.000000926 -0.000002137 38 1 0.000002425 0.000002162 -0.000003678 39 6 0.000005482 -0.000004568 0.000006390 40 8 -0.000001011 0.000002868 0.000000217 41 8 -0.000002660 0.000004352 -0.000003704 42 6 -0.000003562 0.000000475 -0.000006928 43 6 -0.000006234 0.000008038 -0.000004019 44 6 0.000004515 -0.000000260 -0.000002191 45 6 0.000005955 0.000008676 -0.000003980 46 6 0.000000367 0.000000814 0.000004517 47 1 0.000002709 0.000003681 0.000002231 48 1 -0.000000037 0.000000842 -0.000000657 49 1 0.000001063 0.000002218 -0.000000076 50 1 0.000001278 0.000004210 -0.000001425 51 1 0.000000210 -0.000001611 0.000000217 52 8 0.000005063 -0.000002938 0.000010003 53 8 0.000001774 -0.000000886 0.000005895 54 8 -0.000001977 0.000002357 0.000001785 55 1 0.000000522 0.000001697 0.000000605 56 8 -0.000003131 -0.000002588 0.000000479 57 1 0.000001460 0.000002116 -0.000003452 58 6 -0.000004326 -0.000005330 0.000001880 59 8 0.000001728 0.000014758 0.000006436 60 8 0.000002559 0.000003551 0.000002713 61 6 0.000002090 0.000002186 -0.000000821 62 1 0.000000734 0.000002819 0.000004029 63 1 0.000001490 0.000001172 0.000003478 64 1 -0.000000107 0.000001548 0.000003888 65 6 -0.000001293 -0.000001868 0.000002460 66 6 -0.000002330 -0.000001680 0.000002841 67 6 -0.000001352 0.000000439 0.000003088 68 6 0.000000004 -0.000002125 0.000003148 69 6 0.000001404 -0.000000214 -0.000002857 70 1 -0.000001354 -0.000002916 0.000001209 71 1 -0.000000220 0.000000074 0.000003945 72 1 -0.000002161 -0.000002050 0.000002334 73 1 -0.000001410 -0.000001416 0.000001257 74 1 -0.000000853 -0.000000257 0.000004269 75 8 0.000000882 -0.000001201 0.000001894 76 8 -0.000001153 -0.000000505 0.000003941 77 1 -0.000002287 -0.000003257 0.000003460 78 8 -0.000001428 -0.000001020 0.000006065 79 1 -0.000000940 -0.000001029 0.000004658 80 8 0.000000706 0.000000700 0.000001715 81 1 0.000000620 -0.000001229 0.000003658 82 6 -0.000002511 -0.000002048 0.000001750 83 8 0.000000840 -0.000001233 -0.000000239 84 8 -0.000000056 -0.000000158 -0.000001599 85 6 -0.000000617 -0.000001894 -0.000000956 86 1 -0.000000109 -0.000000390 -0.000001217 87 1 -0.000000428 -0.000001101 -0.000000658 88 1 -0.000000594 -0.000001872 -0.000001511 89 6 -0.000000354 -0.000001388 0.000000927 90 1 -0.000000301 0.000000735 0.000002158 91 1 -0.000000257 0.000000377 0.000001790 92 1 -0.000000031 -0.000000266 0.000001332 93 19 -0.000004437 -0.000005261 0.000003011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025461 RMS 0.000003854 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Thu Oct 23 19:45:22 2014, MaxMem= 1048576000 cpu: 4.2 (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 0.000010207 RMS 0.000001498 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 --- 0.00044 0.00117 0.00139 0.00163 0.00191 Eigenvalues --- 0.00199 0.00212 0.00215 0.00245 0.00250 Eigenvalues --- 0.00273 0.00288 0.00321 0.00385 0.00417 Eigenvalues --- 0.00438 0.00467 0.00490 0.00543 0.00580 Eigenvalues --- 0.00588 0.00616 0.00677 0.00727 0.00736 Eigenvalues --- 0.00768 0.00834 0.00864 0.00956 0.01042 Eigenvalues --- 0.01141 0.01220 0.01306 0.01459 0.01512 Eigenvalues --- 0.01567 0.01618 0.01756 0.01789 0.01937 Eigenvalues --- 0.02015 0.02119 0.02339 0.02348 0.02467 Eigenvalues --- 0.02490 0.02859 0.02931 0.03049 0.03168 Eigenvalues --- 0.03221 0.03370 0.03526 0.03716 0.03914 Eigenvalues --- 0.04008 0.04104 0.04156 0.04220 0.04436 Eigenvalues --- 0.04506 0.04615 0.04678 0.04779 0.04837 Eigenvalues --- 0.05001 0.05054 0.05140 0.05254 0.05324 Eigenvalues --- 0.05363 0.05385 0.05420 0.05470 0.05562 Eigenvalues --- 0.05633 0.05671 0.05824 0.05960 0.06071 Eigenvalues --- 0.06127 0.06147 0.06279 0.06316 0.06412 Eigenvalues --- 0.06530 0.06569 0.06635 0.06666 0.06712 Eigenvalues --- 0.06887 0.06969 0.06993 0.07116 0.07140 Eigenvalues --- 0.07328 0.07392 0.07448 0.07524 0.07859 Eigenvalues --- 0.07908 0.07957 0.08171 0.08384 0.08552 Eigenvalues --- 0.08579 0.08594 0.08785 0.08849 0.08853 Eigenvalues --- 0.09049 0.09260 0.09900 0.10131 0.10339 Eigenvalues --- 0.10447 0.10499 0.10879 0.11006 0.11551 Eigenvalues --- 0.11994 0.12262 0.12458 0.12748 0.12971 Eigenvalues --- 0.13032 0.13165 0.13191 0.13223 0.14173 Eigenvalues --- 0.14564 0.14858 0.15122 0.16029 0.16226 Eigenvalues --- 0.16470 0.16677 0.16770 0.16908 0.17125 Eigenvalues --- 0.17243 0.17598 0.17873 0.17954 0.18079 Eigenvalues --- 0.18391 0.18458 0.18715 0.18773 0.18819 Eigenvalues --- 0.18917 0.19062 0.19086 0.19102 0.19206 Eigenvalues --- 0.19233 0.19460 0.19849 0.19873 0.20164 Eigenvalues --- 0.20495 0.20826 0.21011 0.21277 0.21382 Eigenvalues --- 0.21560 0.21789 0.21972 0.22178 0.22681 Eigenvalues --- 0.22865 0.22997 0.23140 0.23364 0.23638 Eigenvalues --- 0.23718 0.23834 0.24078 0.24263 0.24611 Eigenvalues --- 0.24784 0.25287 0.25667 0.26012 0.26388 Eigenvalues --- 0.26498 0.26665 0.27005 0.27437 0.28008 Eigenvalues --- 0.28179 0.28392 0.28994 0.29046 0.29586 Eigenvalues --- 0.29944 0.30118 0.30893 0.31047 0.31257 Eigenvalues --- 0.31353 0.31465 0.31811 0.31934 0.32079 Eigenvalues --- 0.32195 0.32279 0.32344 0.32657 0.32906 Eigenvalues --- 0.33027 0.33349 0.33456 0.33617 0.33766 Eigenvalues --- 0.33802 0.33915 0.34132 0.34211 0.34260 Eigenvalues --- 0.34457 0.34558 0.34655 0.34695 0.34714 Eigenvalues --- 0.34958 0.35014 0.35120 0.35329 0.35458 Eigenvalues --- 0.35618 0.35823 0.36200 0.36331 0.36537 Eigenvalues --- 0.36581 0.36831 0.37040 0.37131 0.37983 Eigenvalues --- 0.38407 0.39039 0.39069 0.39294 0.39357 Eigenvalues --- 0.39516 0.39945 0.40385 0.40387 0.40474 Eigenvalues --- 0.41126 0.45076 0.45761 0.47360 0.47997 Eigenvalues --- 0.48097 0.48185 0.49792 0.49842 0.50282 Eigenvalues --- 0.50374 0.50452 0.50526 0.50582 0.53697 Eigenvalues --- 0.54839 0.57886 0.81220 0.84480 0.86296 Eigenvalues --- 0.86696 0.90378 2.09238 Angle between quadratic step and forces= 74.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023222 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 1.36D-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 2.53714 0.00000 0.00000 -0.00001 -0.00001 2.53713 R2 2.57317 0.00001 0.00000 0.00003 0.00003 2.57319 R3 2.83825 0.00000 0.00000 0.00000 0.00000 2.83825 R4 2.88964 0.00000 0.00000 -0.00002 -0.00002 2.88963 R5 2.06261 0.00000 0.00000 0.00000 0.00000 2.06261 R6 2.74264 0.00000 0.00000 0.00002 0.00002 2.74265 R7 2.62393 0.00000 0.00000 -0.00001 -0.00001 2.62392 R8 2.89187 0.00000 0.00000 0.00000 0.00000 2.89187 R9 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 R10 2.67175 0.00000 0.00000 0.00001 0.00001 2.67176 R11 2.85015 0.00000 0.00000 0.00002 0.00002 2.85016 R12 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 R13 2.70228 -0.00001 0.00000 -0.00004 -0.00004 2.70225 R14 2.04882 0.00000 0.00000 0.00001 0.00001 2.04883 R15 2.71355 0.00000 0.00000 -0.00002 -0.00002 2.71354 R16 1.83586 0.00000 0.00000 0.00000 0.00000 1.83586 R17 1.83324 0.00000 0.00000 0.00000 0.00000 1.83324 R18 2.52332 0.00000 0.00000 -0.00001 -0.00001 2.52331 R19 2.30737 0.00000 0.00000 0.00000 0.00000 2.30737 R20 2.72981 0.00000 0.00000 0.00002 0.00002 2.72983 R21 2.06458 0.00000 0.00000 0.00000 0.00000 2.06458 R22 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R23 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R24 2.96088 0.00000 0.00000 -0.00002 -0.00002 2.96086 R25 2.07025 0.00000 0.00000 0.00001 0.00001 2.07026 R26 2.68027 0.00000 0.00000 0.00002 0.00002 2.68029 R27 2.90067 0.00000 0.00000 -0.00001 -0.00001 2.90066 R28 2.91947 0.00000 0.00000 -0.00003 -0.00003 2.91944 R29 2.06795 0.00000 0.00000 -0.00001 -0.00001 2.06794 R30 2.69774 0.00001 0.00000 0.00006 0.00006 2.69780 R31 2.65079 0.00000 0.00000 0.00000 0.00000 2.65078 R32 2.92274 0.00000 0.00000 -0.00001 -0.00001 2.92273 R33 2.07714 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00003 -0.00003 3.09259 D285 -1.08480 0.00000 0.00000 -0.00004 -0.00004 -1.08485 D286 1.00697 0.00000 0.00000 0.00011 0.00011 1.00707 D287 -1.15801 0.00000 0.00000 0.00010 0.00010 -1.15791 D288 3.07788 0.00000 0.00000 0.00011 0.00011 3.07798 D289 3.09777 0.00000 0.00000 0.00001 0.00001 3.09777 D290 0.00677 0.00000 0.00000 -0.00001 -0.00001 0.00675 D291 1.07131 0.00000 0.00000 -0.00003 -0.00003 1.07129 D292 -3.12733 0.00000 0.00000 -0.00002 -0.00002 -3.12736 D293 -1.03810 0.00000 0.00000 -0.00003 -0.00003 -1.03812 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001363 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-1.253179D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3426 -DE/DX = 0.0 ! ! R2 R(1,10) 1.3617 -DE/DX = 0.0 ! ! R3 R(1,16) 1.5019 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5291 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4513 -DE/DX = 0.0 ! ! R7 R(2,11) 1.3885 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5303 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0978 -DE/DX = 0.0 ! ! R10 R(3,12) 1.4138 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5082 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0988 -DE/DX = 0.0 ! ! R13 R(4,14) 1.43 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0842 -DE/DX = 0.0 ! ! R15 R(11,27) 1.4359 -DE/DX = 0.0 ! ! R16 R(12,13) 0.9715 -DE/DX = 0.0 ! ! R17 R(14,15) 0.9701 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3353 -DE/DX = 0.0 ! ! R19 R(16,18) 1.221 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4446 -DE/DX = 0.0 ! ! R21 R(19,20) 1.0925 -DE/DX = 0.0 ! ! R22 R(19,21) 1.091 -DE/DX = 0.0 ! ! R23 R(19,22) 1.0909 -DE/DX = 0.0 ! ! R24 R(23,27) 1.5668 -DE/DX = 0.0 ! ! R25 R(23,28) 1.0955 -DE/DX = 0.0 ! ! R26 R(23,33) 1.4183 -DE/DX = 0.0 ! ! R27 R(23,39) 1.535 -DE/DX = 0.0 ! ! R28 R(24,25) 1.5449 -DE/DX = 0.0 ! ! R29 R(24,32) 1.0943 -DE/DX = 0.0 ! ! R30 R(24,33) 1.4276 -DE/DX = 0.0 ! ! R31 R(24,34) 1.4027 -DE/DX = 0.0 ! ! R32 R(25,26) 1.5466 -DE/DX = 0.0 ! ! R33 R(25,29) 1.0992 -DE/DX = 0.0 ! ! R34 R(25,35) 1.4143 -DE/DX = 0.0 ! ! R35 R(26,27) 1.5353 -DE/DX = 0.0 ! ! R36 R(26,30) 1.1014 -DE/DX = 0.0 ! ! R37 R(26,37) 1.4132 -DE/DX = 0.0 ! ! R38 R(27,31) 1.0915 -DE/DX = 0.0 ! ! R39 R(32,93) 2.9807 -DE/DX = 0.0 ! ! R40 R(34,46) 1.4415 -DE/DX = 0.0 ! ! R41 R(34,93) 3.0047 -DE/DX = 0.0 ! ! R42 R(35,36) 0.981 -DE/DX = 0.0 ! ! R43 R(37,38) 0.9716 -DE/DX = 0.0 ! ! R44 R(39,40) 1.3299 -DE/DX = 0.0 ! ! R45 R(39,41) 1.2175 -DE/DX = 0.0 ! ! R46 R(40,89) 1.4453 -DE/DX = 0.0 ! ! R47 R(41,93) 2.7153 -DE/DX = 0.0 ! ! R48 R(42,46) 1.5396 -DE/DX = 0.0 ! ! R49 R(42,47) 1.0977 -DE/DX = 0.0 ! ! R50 R(42,52) 1.4287 -DE/DX = 0.0 ! ! R51 R(42,58) 1.5247 -DE/DX = 0.0 ! ! R52 R(43,44) 1.533 -DE/DX = 0.0 ! ! R53 R(43,51) 1.0959 -DE/DX = 0.0 ! ! R54 R(43,52) 1.4445 -DE/DX = 0.0 ! ! R55 R(43,53) 1.3963 -DE/DX = 0.0 ! ! R56 R(44,45) 1.5509 -DE/DX = 0.0 ! ! R57 R(44,48) 1.1 -DE/DX = 0.0 ! ! R58 R(44,54) 1.4186 -DE/DX = 0.0 ! ! R59 R(45,46) 1.5449 -DE/DX = 0.0 ! ! R60 R(45,49) 1.0979 -DE/DX = 0.0 ! ! R61 R(45,56) 1.4273 -DE/DX = 0.0 ! ! R62 R(46,50) 1.0891 -DE/DX = 0.0 ! ! R63 R(53,69) 1.4406 -DE/DX = 0.0 ! ! R64 R(54,55) 0.9733 -DE/DX = 0.0 ! ! R65 R(56,57) 0.9709 -DE/DX = 0.0 ! ! R66 R(58,59) 1.3516 -DE/DX = 0.0 ! ! R67 R(58,60) 1.2064 -DE/DX = 0.0 ! ! R68 R(59,61) 1.4487 -DE/DX = 0.0 ! ! R69 R(59,93) 2.8836 -DE/DX = 0.0 ! ! R70 R(61,62) 1.0911 -DE/DX = 0.0 ! ! R71 R(61,63) 1.0919 -DE/DX = 0.0 ! ! R72 R(61,64) 1.0899 -DE/DX = 0.0 ! ! R73 R(63,93) 3.9557 -DE/DX = 0.0 ! ! R74 R(65,69) 1.5299 -DE/DX = 0.0 ! ! R75 R(65,70) 1.1014 -DE/DX = 0.0 ! ! R76 R(65,75) 1.4226 -DE/DX = 0.0 ! ! R77 R(65,82) 1.53 -DE/DX = 0.0 ! ! R78 R(66,67) 1.5401 -DE/DX = 0.0 ! ! R79 R(66,74) 1.0945 -DE/DX = 0.0 ! ! R80 R(66,75) 1.4157 -DE/DX = 0.0 ! ! R81 R(66,76) 1.4143 -DE/DX = 0.0 ! ! R82 R(67,68) 1.5408 -DE/DX = 0.0 ! ! R83 R(67,71) 1.0955 -DE/DX = 0.0 ! ! R84 R(67,78) 1.4095 -DE/DX = 0.0 ! ! R85 R(68,69) 1.5394 -DE/DX = 0.0 ! ! R86 R(68,72) 1.0951 -DE/DX = 0.0 ! ! R87 R(68,80) 1.425 -DE/DX = 0.0 ! ! R88 R(69,73) 1.0959 -DE/DX = 0.0 ! ! R89 R(76,77) 0.9708 -DE/DX = 0.0 ! ! R90 R(78,79) 0.973 -DE/DX = 0.0 ! ! R91 R(80,81) 0.9769 -DE/DX = 0.0 ! ! R92 R(82,83) 1.3324 -DE/DX = 0.0 ! ! R93 R(82,84) 1.2152 -DE/DX = 0.0 ! ! R94 R(83,85) 1.4434 -DE/DX = 0.0 ! ! R95 R(85,86) 1.0926 -DE/DX = 0.0 ! ! R96 R(85,87) 1.0892 -DE/DX = 0.0 ! ! R97 R(85,88) 1.0925 -DE/DX = 0.0 ! ! R98 R(89,90) 1.0922 -DE/DX = 0.0 ! ! R99 R(89,91) 1.089 -DE/DX = 0.0 ! ! R100 R(89,92) 1.0924 -DE/DX = 0.0 ! ! A1 A(5,1,10) 124.4974 -DE/DX = 0.0 ! ! A2 A(5,1,16) 125.1695 -DE/DX = 0.0 ! ! A3 A(10,1,16) 110.2064 -DE/DX = 0.0 ! ! A4 A(3,2,9) 109.5048 -DE/DX = 0.0 ! ! A5 A(3,2,10) 110.9342 -DE/DX = 0.0 ! ! A6 A(3,2,11) 107.9501 -DE/DX = 0.0 ! ! A7 A(9,2,10) 108.5248 -DE/DX = 0.0 ! ! A8 A(9,2,11) 113.3105 -DE/DX = 0.0 ! ! A9 A(10,2,11) 106.6037 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.2689 -DE/DX = 0.0 ! ! A11 A(2,3,6) 107.5071 -DE/DX = 0.0 ! ! A12 A(2,3,12) 111.1798 -DE/DX = 0.0 ! ! A13 A(4,3,6) 108.6096 -DE/DX = 0.0 ! ! A14 A(4,3,12) 107.8684 -DE/DX = 0.0 ! ! A15 A(6,3,12) 112.3506 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.0374 -DE/DX = 0.0 ! ! A17 A(3,4,7) 107.7465 -DE/DX = 0.0 ! ! A18 A(3,4,14) 105.7849 -DE/DX = 0.0 ! ! A19 A(5,4,7) 109.5431 -DE/DX = 0.0 ! ! A20 A(5,4,14) 112.4947 -DE/DX = 0.0 ! ! A21 A(7,4,14) 111.0709 -DE/DX = 0.0 ! ! A22 A(1,5,4) 121.2102 -DE/DX = 0.0 ! ! A23 A(1,5,8) 119.6796 -DE/DX = 0.0 ! ! A24 A(4,5,8) 119.1085 -DE/DX = 0.0 ! ! A25 A(1,10,2) 117.4524 -DE/DX = 0.0 ! ! A26 A(2,11,27) 124.3506 -DE/DX = 0.0 ! ! A27 A(3,12,13) 106.4902 -DE/DX = 0.0 ! ! A28 A(4,14,15) 108.6208 -DE/DX = 0.0 ! ! A29 A(1,16,17) 120.8617 -DE/DX = 0.0 ! ! A30 A(1,16,18) 120.4868 -DE/DX = 0.0 ! ! A31 A(17,16,18) 118.6345 -DE/DX = 0.0 ! ! A32 A(16,17,19) 124.7118 -DE/DX = 0.0 ! ! A33 A(17,19,20) 109.5668 -DE/DX = 0.0 ! ! A34 A(17,19,21) 105.4196 -DE/DX = 0.0 ! ! A35 A(17,19,22) 111.6653 -DE/DX = 0.0 ! ! A36 A(20,19,21) 109.3224 -DE/DX = 0.0 ! ! A37 A(20,19,22) 110.2327 -DE/DX = 0.0 ! ! A38 A(21,19,22) 110.5109 -DE/DX = 0.0 ! ! A39 A(27,23,28) 106.716 -DE/DX = 0.0 ! ! A40 A(27,23,33) 114.8531 -DE/DX = 0.0 ! ! A41 A(27,23,39) 113.0817 -DE/DX = 0.0 ! ! A42 A(28,23,33) 104.7984 -DE/DX = 0.0 ! ! A43 A(28,23,39) 106.3887 -DE/DX = 0.0 ! ! A44 A(33,23,39) 110.2326 -DE/DX = 0.0 ! ! A45 A(25,24,32) 108.0257 -DE/DX = 0.0 ! ! A46 A(25,24,33) 111.166 -DE/DX = 0.0 ! ! A47 A(25,24,34) 116.2135 -DE/DX = 0.0 ! ! A48 A(32,24,33) 109.7741 -DE/DX = 0.0 ! ! A49 A(32,24,34) 103.988 -DE/DX = 0.0 ! ! A50 A(33,24,34) 107.3532 -DE/DX = 0.0 ! ! A51 A(24,25,26) 109.6945 -DE/DX = 0.0 ! ! A52 A(24,25,29) 107.0832 -DE/DX = 0.0 ! ! A53 A(24,25,35) 115.4793 -DE/DX = 0.0 ! ! A54 A(26,25,29) 109.7164 -DE/DX = 0.0 ! ! A55 A(26,25,35) 105.0196 -DE/DX = 0.0 ! ! A56 A(29,25,35) 109.7923 -DE/DX = 0.0 ! ! A57 A(25,26,27) 116.4563 -DE/DX = 0.0 ! ! A58 A(25,26,30) 103.9231 -DE/DX = 0.0 ! ! A59 A(25,26,37) 112.6862 -DE/DX = 0.0 ! ! A60 A(27,26,30) 104.1752 -DE/DX = 0.0 ! ! A61 A(27,26,37) 108.2554 -DE/DX = 0.0 ! ! A62 A(30,26,37) 110.9029 -DE/DX = 0.0 ! ! A63 A(11,27,23) 114.4113 -DE/DX = 0.0 ! ! A64 A(11,27,26) 117.5635 -DE/DX = 0.0 ! ! A65 A(11,27,31) 101.7286 -DE/DX = 0.0 ! ! A66 A(23,27,26) 108.282 -DE/DX = 0.0 ! ! A67 A(23,27,31) 107.0096 -DE/DX = 0.0 ! ! A68 A(26,27,31) 106.8887 -DE/DX = 0.0 ! ! A69 A(24,32,93) 101.3186 -DE/DX = 0.0 ! ! A70 A(23,33,24) 115.6854 -DE/DX = 0.0 ! ! A71 A(24,34,46) 119.9543 -DE/DX = 0.0 ! ! A72 A(24,34,93) 92.4951 -DE/DX = 0.0 ! ! A73 A(46,34,93) 120.2102 -DE/DX = 0.0 ! ! A74 A(25,35,36) 107.9191 -DE/DX = 0.0 ! ! A75 A(26,37,38) 107.0717 -DE/DX = 0.0 ! ! A76 A(23,39,40) 110.7307 -DE/DX = 0.0 ! ! A77 A(23,39,41) 124.5703 -DE/DX = 0.0 ! ! A78 A(40,39,41) 124.6257 -DE/DX = 0.0 ! ! A79 A(39,40,89) 116.7569 -DE/DX = 0.0 ! ! A80 A(39,41,93) 140.5254 -DE/DX = 0.0 ! ! A81 A(46,42,47) 108.0294 -DE/DX = 0.0 ! ! A82 A(46,42,52) 109.1278 -DE/DX = 0.0 ! ! A83 A(46,42,58) 113.1458 -DE/DX = 0.0 ! ! A84 A(47,42,52) 109.8821 -DE/DX = 0.0 ! ! A85 A(47,42,58) 105.2705 -DE/DX = 0.0 ! ! A86 A(52,42,58) 111.2531 -DE/DX = 0.0 ! ! A87 A(44,43,51) 109.6578 -DE/DX = 0.0 ! ! A88 A(44,43,52) 112.3849 -DE/DX = 0.0 ! ! A89 A(44,43,53) 108.2874 -DE/DX = 0.0 ! ! A90 A(51,43,52) 108.3552 -DE/DX = 0.0 ! ! A91 A(51,43,53) 110.5724 -DE/DX = 0.0 ! ! A92 A(52,43,53) 107.5723 -DE/DX = 0.0 ! ! A93 A(43,44,45) 112.633 -DE/DX = 0.0 ! ! A94 A(43,44,48) 106.4495 -DE/DX = 0.0 ! ! A95 A(43,44,54) 110.2724 -DE/DX = 0.0 ! ! A96 A(45,44,48) 109.3271 -DE/DX = 0.0 ! ! A97 A(45,44,54) 106.8414 -DE/DX = 0.0 ! ! A98 A(48,44,54) 111.3808 -DE/DX = 0.0 ! ! A99 A(44,45,46) 112.1913 -DE/DX = 0.0 ! ! A100 A(44,45,49) 105.9714 -DE/DX = 0.0 ! ! A101 A(44,45,56) 112.16 -DE/DX = 0.0 ! ! A102 A(46,45,49) 107.3736 -DE/DX = 0.0 ! ! A103 A(46,45,56) 108.3486 -DE/DX = 0.0 ! ! A104 A(49,45,56) 110.6927 -DE/DX = 0.0 ! ! A105 A(34,46,42) 108.1529 -DE/DX = 0.0 ! ! A106 A(34,46,45) 109.2052 -DE/DX = 0.0 ! ! A107 A(34,46,50) 110.9276 -DE/DX = 0.0 ! ! A108 A(42,46,45) 106.1064 -DE/DX = 0.0 ! ! A109 A(42,46,50) 111.0736 -DE/DX = 0.0 ! ! A110 A(45,46,50) 111.2092 -DE/DX = 0.0 ! ! A111 A(42,52,43) 116.6853 -DE/DX = 0.0 ! ! A112 A(43,53,69) 117.6653 -DE/DX = 0.0 ! ! A113 A(44,54,55) 106.8941 -DE/DX = 0.0 ! ! A114 A(45,56,57) 108.3513 -DE/DX = 0.0 ! ! A115 A(42,58,59) 113.92 -DE/DX = 0.0 ! ! A116 A(42,58,60) 121.5704 -DE/DX = 0.0 ! ! A117 A(59,58,60) 124.4674 -DE/DX = 0.0 ! ! A118 A(58,59,61) 114.8034 -DE/DX = 0.0 ! ! A119 A(58,59,93) 110.8028 -DE/DX = 0.0 ! ! A120 A(61,59,93) 118.5975 -DE/DX = 0.0 ! ! A121 A(59,61,62) 110.044 -DE/DX = 0.0 ! ! A122 A(59,61,63) 109.9818 -DE/DX = 0.0 ! ! A123 A(59,61,64) 105.4394 -DE/DX = 0.0 ! ! A124 A(62,61,63) 109.5771 -DE/DX = 0.0 ! ! A125 A(62,61,64) 110.7901 -DE/DX = 0.0 ! ! A126 A(63,61,64) 110.943 -DE/DX = 0.0 ! ! A127 A(61,63,93) 73.6818 -DE/DX = 0.0 ! ! A128 A(69,65,70) 107.9743 -DE/DX = 0.0 ! ! A129 A(69,65,75) 111.3391 -DE/DX = 0.0 ! ! A130 A(69,65,82) 110.9063 -DE/DX = 0.0 ! ! A131 A(70,65,75) 109.7397 -DE/DX = 0.0 ! ! A132 A(70,65,82) 106.9048 -DE/DX = 0.0 ! ! A133 A(75,65,82) 109.8542 -DE/DX = 0.0 ! ! A134 A(67,66,74) 110.3191 -DE/DX = 0.0 ! ! A135 A(67,66,75) 112.4483 -DE/DX = 0.0 ! ! A136 A(67,66,76) 105.8319 -DE/DX = 0.0 ! ! A137 A(74,66,75) 104.6861 -DE/DX = 0.0 ! ! A138 A(74,66,76) 111.2178 -DE/DX = 0.0 ! ! A139 A(75,66,76) 112.4501 -DE/DX = 0.0 ! ! A140 A(66,67,68) 110.0632 -DE/DX = 0.0 ! ! A141 A(66,67,71) 107.6136 -DE/DX = 0.0 ! ! A142 A(66,67,78) 110.793 -DE/DX = 0.0 ! ! A143 A(68,67,71) 108.4543 -DE/DX = 0.0 ! ! A144 A(68,67,78) 113.1104 -DE/DX = 0.0 ! ! A145 A(71,67,78) 106.5733 -DE/DX = 0.0 ! ! A146 A(67,68,69) 110.428 -DE/DX = 0.0 ! ! A147 A(67,68,72) 108.9302 -DE/DX = 0.0 ! ! A148 A(67,68,80) 112.2078 -DE/DX = 0.0 ! ! A149 A(69,68,72) 108.3642 -DE/DX = 0.0 ! ! A150 A(69,68,80) 110.9356 -DE/DX = 0.0 ! ! A151 A(72,68,80) 105.7826 -DE/DX = 0.0 ! ! A152 A(53,69,65) 107.689 -DE/DX = 0.0 ! ! A153 A(53,69,68) 110.3022 -DE/DX = 0.0 ! ! A154 A(53,69,73) 109.0315 -DE/DX = 0.0 ! ! A155 A(65,69,68) 110.3725 -DE/DX = 0.0 ! ! A156 A(65,69,73) 109.1414 -DE/DX = 0.0 ! ! A157 A(68,69,73) 110.249 -DE/DX = 0.0 ! ! A158 A(65,75,66) 113.5957 -DE/DX = 0.0 ! ! A159 A(66,76,77) 108.7086 -DE/DX = 0.0 ! ! A160 A(67,78,79) 106.4546 -DE/DX = 0.0 ! ! A161 A(68,80,81) 107.2287 -DE/DX = 0.0 ! ! A162 A(65,82,83) 112.2739 -DE/DX = 0.0 ! ! A163 A(65,82,84) 122.6925 -DE/DX = 0.0 ! ! A164 A(83,82,84) 124.9675 -DE/DX = 0.0 ! ! A165 A(82,83,85) 115.7742 -DE/DX = 0.0 ! ! A166 A(83,85,86) 110.2431 -DE/DX = 0.0 ! ! A167 A(83,85,87) 105.293 -DE/DX = 0.0 ! ! A168 A(83,85,88) 110.3242 -DE/DX = 0.0 ! ! A169 A(86,85,87) 110.7014 -DE/DX = 0.0 ! ! A170 A(86,85,88) 109.337 -DE/DX = 0.0 ! ! A171 A(87,85,88) 110.8922 -DE/DX = 0.0 ! ! A172 A(40,89,90) 110.2707 -DE/DX = 0.0 ! ! A173 A(40,89,91) 105.3149 -DE/DX = 0.0 ! ! A174 A(40,89,92) 109.8531 -DE/DX = 0.0 ! ! A175 A(90,89,91) 110.7051 -DE/DX = 0.0 ! ! A176 A(90,89,92) 109.8013 -DE/DX = 0.0 ! ! A177 A(91,89,92) 110.817 -DE/DX = 0.0 ! ! A178 A(32,93,34) 38.5654 -DE/DX = 0.0 ! ! A179 A(32,93,41) 61.9627 -DE/DX = 0.0 ! ! A180 A(32,93,59) 99.6815 -DE/DX = 0.0 ! ! A181 A(32,93,63) 90.7319 -DE/DX = 0.0 ! ! A182 A(34,93,41) 89.2731 -DE/DX = 0.0 ! ! A183 A(34,93,59) 76.2934 -DE/DX = 0.0 ! ! A184 A(34,93,63) 86.1016 -DE/DX = 0.0 ! ! A185 A(41,93,59) 83.2951 -DE/DX = 0.0 ! ! A186 A(41,93,63) 53.6982 -DE/DX = 0.0 ! ! A187 A(59,93,63) 30.8239 -DE/DX = 0.0 ! ! D1 D(10,1,5,4) -1.8044 -DE/DX = 0.0 ! ! D2 D(10,1,5,8) 177.7181 -DE/DX = 0.0 ! ! D3 D(16,1,5,4) -177.3051 -DE/DX = 0.0 ! ! D4 D(16,1,5,8) 2.2174 -DE/DX = 0.0 ! ! D5 D(5,1,10,2) -8.5033 -DE/DX = 0.0 ! ! D6 D(16,1,10,2) 167.5786 -DE/DX = 0.0 ! ! D7 D(5,1,16,17) -36.7579 -DE/DX = 0.0 ! ! D8 D(5,1,16,18) 141.7205 -DE/DX = 0.0 ! ! D9 D(10,1,16,17) 147.1924 -DE/DX = 0.0 ! ! D10 D(10,1,16,18) -34.3292 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 60.9479 -DE/DX = 0.0 ! ! D12 D(9,2,3,6) -56.7459 -DE/DX = 0.0 ! ! D13 D(9,2,3,12) 179.8975 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) -58.8129 -DE/DX = 0.0 ! ! D15 D(10,2,3,6) -176.5067 -DE/DX = 0.0 ! ! D16 D(10,2,3,12) 60.1366 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) -175.2701 -DE/DX = 0.0 ! ! D18 D(11,2,3,6) 67.0361 -DE/DX = 0.0 ! ! D19 D(11,2,3,12) -56.3205 -DE/DX = 0.0 ! ! D20 D(3,2,10,1) 39.0834 -DE/DX = 0.0 ! ! D21 D(9,2,10,1) -81.2613 -DE/DX = 0.0 ! ! D22 D(11,2,10,1) 156.367 -DE/DX = 0.0 ! ! D23 D(3,2,11,27) -150.1327 -DE/DX = 0.0 ! ! D24 D(9,2,11,27) -28.6828 -DE/DX = 0.0 ! ! D25 D(10,2,11,27) 90.6242 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 47.8007 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 167.1793 -DE/DX = 0.0 ! ! D28 D(2,3,4,14) -73.9556 -DE/DX = 0.0 ! ! D29 D(6,3,4,5) 164.7994 -DE/DX = 0.0 ! ! D30 D(6,3,4,7) -75.822 -DE/DX = 0.0 ! ! D31 D(6,3,4,14) 43.0431 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -73.1856 -DE/DX = 0.0 ! ! D33 D(12,3,4,7) 46.193 -DE/DX = 0.0 ! ! D34 D(12,3,4,14) 165.0581 -DE/DX = 0.0 ! ! D35 D(2,3,12,13) 56.0294 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 175.8151 -DE/DX = 0.0 ! ! D37 D(6,3,12,13) -64.5101 -DE/DX = 0.0 ! ! D38 D(3,4,5,1) -19.3423 -DE/DX = 0.0 ! ! D39 D(3,4,5,8) 161.1326 -DE/DX = 0.0 ! ! D40 D(7,4,5,1) -137.6194 -DE/DX = 0.0 ! ! D41 D(7,4,5,8) 42.8554 -DE/DX = 0.0 ! ! D42 D(14,4,5,1) 98.3309 -DE/DX = 0.0 ! ! D43 D(14,4,5,8) -81.1943 -DE/DX = 0.0 ! ! D44 D(3,4,14,15) -178.7063 -DE/DX = 0.0 ! ! D45 D(5,4,14,15) 61.1318 -DE/DX = 0.0 ! ! D46 D(7,4,14,15) -62.0677 -DE/DX = 0.0 ! ! D47 D(2,11,27,23) -96.6248 -DE/DX = 0.0 ! ! D48 D(2,11,27,26) 32.0941 -DE/DX = 0.0 ! ! D49 D(2,11,27,31) 148.3936 -DE/DX = 0.0 ! ! D50 D(1,16,17,19) -21.4154 -DE/DX = 0.0 ! ! D51 D(18,16,17,19) 160.0785 -DE/DX = 0.0 ! ! D52 D(16,17,19,20) 102.7182 -DE/DX = 0.0 ! ! D53 D(16,17,19,21) -139.7458 -DE/DX = 0.0 ! ! D54 D(16,17,19,22) -19.7019 -DE/DX = 0.0 ! ! D55 D(28,23,27,11) -134.9766 -DE/DX = 0.0 ! ! D56 D(28,23,27,26) 91.7788 -DE/DX = 0.0 ! ! D57 D(28,23,27,31) -23.12 -DE/DX = 0.0 ! ! D58 D(33,23,27,11) 109.3645 -DE/DX = 0.0 ! ! D59 D(33,23,27,26) -23.8801 -DE/DX = 0.0 ! ! D60 D(33,23,27,31) -138.7788 -DE/DX = 0.0 ! ! D61 D(39,23,27,11) -18.347 -DE/DX = 0.0 ! ! D62 D(39,23,27,26) -151.5916 -DE/DX = 0.0 ! ! D63 D(39,23,27,31) 93.5096 -DE/DX = 0.0 ! ! D64 D(27,23,33,24) -33.933 -DE/DX = 0.0 ! ! D65 D(28,23,33,24) -150.6911 -DE/DX = 0.0 ! ! D66 D(39,23,33,24) 95.2049 -DE/DX = 0.0 ! ! D67 D(27,23,39,40) -61.1453 -DE/DX = 0.0 ! ! D68 D(27,23,39,41) 121.8503 -DE/DX = 0.0 ! ! D69 D(28,23,39,40) 55.6774 -DE/DX = 0.0 ! ! D70 D(28,23,39,41) -121.3269 -DE/DX = 0.0 ! ! D71 D(33,23,39,40) 168.7653 -DE/DX = 0.0 ! ! D72 D(33,23,39,41) -8.239 -DE/DX = 0.0 ! ! D73 D(32,24,25,26) 86.4741 -DE/DX = 0.0 ! ! D74 D(32,24,25,29) -32.5298 -DE/DX = 0.0 ! ! D75 D(32,24,25,35) -155.1355 -DE/DX = 0.0 ! ! D76 D(33,24,25,26) -34.0241 -DE/DX = 0.0 ! ! D77 D(33,24,25,29) -153.028 -DE/DX = 0.0 ! ! D78 D(33,24,25,35) 84.3663 -DE/DX = 0.0 ! ! D79 D(34,24,25,26) -157.195 -DE/DX = 0.0 ! ! D80 D(34,24,25,29) 83.8011 -DE/DX = 0.0 ! ! D81 D(34,24,25,35) -38.8045 -DE/DX = 0.0 ! ! D82 D(25,24,32,93) 170.8949 -DE/DX = 0.0 ! ! D83 D(33,24,32,93) -67.7398 -DE/DX = 0.0 ! ! D84 D(34,24,32,93) 46.8546 -DE/DX = 0.0 ! ! D85 D(25,24,33,23) 66.4416 -DE/DX = 0.0 ! ! D86 D(32,24,33,23) -53.0189 -DE/DX = 0.0 ! ! D87 D(34,24,33,23) -165.4428 -DE/DX = 0.0 ! ! D88 D(25,24,34,46) 68.8399 -DE/DX = 0.0 ! ! D89 D(25,24,34,93) -163.8297 -DE/DX = 0.0 ! ! D90 D(32,24,34,46) -172.5983 -DE/DX = 0.0 ! ! D91 D(32,24,34,93) -45.2679 -DE/DX = 0.0 ! ! D92 D(33,24,34,46) -56.2953 -DE/DX = 0.0 ! ! D93 D(33,24,34,93) 71.0351 -DE/DX = 0.0 ! ! D94 D(24,25,26,27) -23.5026 -DE/DX = 0.0 ! ! D95 D(24,25,26,30) 90.3997 -DE/DX = 0.0 ! ! D96 D(24,25,26,37) -149.4653 -DE/DX = 0.0 ! ! D97 D(29,25,26,27) 93.8666 -DE/DX = 0.0 ! ! D98 D(29,25,26,30) -152.2312 -DE/DX = 0.0 ! ! D99 D(29,25,26,37) -32.0961 -DE/DX = 0.0 ! ! D100 D(35,25,26,27) -148.1912 -DE/DX = 0.0 ! ! D101 D(35,25,26,30) -34.289 -DE/DX = 0.0 ! ! D102 D(35,25,26,37) 85.846 -DE/DX = 0.0 ! ! D103 D(24,25,35,36) 69.8837 -DE/DX = 0.0 ! ! D104 D(26,25,35,36) -169.1604 -DE/DX = 0.0 ! ! D105 D(29,25,35,36) -51.2696 -DE/DX = 0.0 ! ! D106 D(25,26,27,11) -79.0643 -DE/DX = 0.0 ! ! D107 D(25,26,27,23) 52.4974 -DE/DX = 0.0 ! ! D108 D(25,26,27,31) 167.4755 -DE/DX = 0.0 ! ! D109 D(30,26,27,11) 167.1763 -DE/DX = 0.0 ! ! D110 D(30,26,27,23) -61.262 -DE/DX = 0.0 ! ! D111 D(30,26,27,31) 53.7161 -DE/DX = 0.0 ! ! D112 D(37,26,27,11) 49.0896 -DE/DX = 0.0 ! ! D113 D(37,26,27,23) -179.3487 -DE/DX = 0.0 ! ! D114 D(37,26,27,31) -64.3707 -DE/DX = 0.0 ! ! D115 D(25,26,37,38) -58.9657 -DE/DX = 0.0 ! ! D116 D(27,26,37,38) 170.7671 -DE/DX = 0.0 ! ! D117 D(30,26,37,38) 57.0631 -DE/DX = 0.0 ! ! D118 D(24,32,93,34) -32.0183 -DE/DX = 0.0 ! ! D119 D(24,32,93,41) 98.1383 -DE/DX = 0.0 ! ! D120 D(24,32,93,59) 21.1437 -DE/DX = 0.0 ! ! D121 D(24,32,93,63) 50.7958 -DE/DX = 0.0 ! ! D122 D(24,34,46,42) 117.1595 -DE/DX = 0.0 ! ! D123 D(24,34,46,45) -127.7931 -DE/DX = 0.0 ! ! D124 D(24,34,46,50) -4.8804 -DE/DX = 0.0 ! ! D125 D(93,34,46,42) 3.9754 -DE/DX = 0.0 ! ! D126 D(93,34,46,45) 119.0228 -DE/DX = 0.0 ! ! D127 D(93,34,46,50) -118.0644 -DE/DX = 0.0 ! ! D128 D(24,34,93,32) 23.951 -DE/DX = 0.0 ! ! D129 D(24,34,93,41) -18.4755 -DE/DX = 0.0 ! ! D130 D(24,34,93,59) -101.7512 -DE/DX = 0.0 ! ! D131 D(24,34,93,63) -72.1341 -DE/DX = 0.0 ! ! D132 D(46,34,93,32) 151.0864 -DE/DX = 0.0 ! ! D133 D(46,34,93,41) 108.6599 -DE/DX = 0.0 ! ! D134 D(46,34,93,59) 25.3842 -DE/DX = 0.0 ! ! D135 D(46,34,93,63) 55.0012 -DE/DX = 0.0 ! ! D136 D(23,39,40,89) 179.7484 -DE/DX = 0.0 ! ! D137 D(41,39,40,89) -3.2492 -DE/DX = 0.0 ! ! D138 D(23,39,41,93) -6.376 -DE/DX = 0.0 ! ! D139 D(40,39,41,93) 177.0292 -DE/DX = 0.0 ! ! D140 D(39,40,89,90) 58.7695 -DE/DX = 0.0 ! ! D141 D(39,40,89,91) 178.2363 -DE/DX = 0.0 ! ! D142 D(39,40,89,92) -62.3816 -DE/DX = 0.0 ! ! D143 D(39,41,93,32) -32.3608 -DE/DX = 0.0 ! ! D144 D(39,41,93,34) -3.9038 -DE/DX = 0.0 ! ! D145 D(39,41,93,59) 72.3802 -DE/DX = 0.0 ! ! D146 D(39,41,93,63) 81.7923 -DE/DX = 0.0 ! ! D147 D(47,42,46,34) 165.2958 -DE/DX = 0.0 ! ! D148 D(47,42,46,45) 48.2308 -DE/DX = 0.0 ! ! D149 D(47,42,46,50) -72.754 -DE/DX = 0.0 ! ! D150 D(52,42,46,34) 45.861 -DE/DX = 0.0 ! ! D151 D(52,42,46,45) -71.204 -DE/DX = 0.0 ! ! D152 D(52,42,46,50) 167.8111 -DE/DX = 0.0 ! ! D153 D(58,42,46,34) -78.5772 -DE/DX = 0.0 ! ! D154 D(58,42,46,45) 164.3578 -DE/DX = 0.0 ! ! D155 D(58,42,46,50) 43.3729 -DE/DX = 0.0 ! ! D156 D(46,42,52,43) 43.2992 -DE/DX = 0.0 ! ! D157 D(47,42,52,43) -74.9808 -DE/DX = 0.0 ! ! D158 D(58,42,52,43) 168.8409 -DE/DX = 0.0 ! ! D159 D(46,42,58,59) 118.6034 -DE/DX = 0.0 ! ! D160 D(46,42,58,60) -63.6577 -DE/DX = 0.0 ! ! D161 D(47,42,58,59) -123.6458 -DE/DX = 0.0 ! ! D162 D(47,42,58,60) 54.0931 -DE/DX = 0.0 ! ! D163 D(52,42,58,59) -4.6697 -DE/DX = 0.0 ! ! D164 D(52,42,58,60) 173.0692 -DE/DX = 0.0 ! ! D165 D(51,43,44,45) 68.4155 -DE/DX = 0.0 ! ! D166 D(51,43,44,48) -51.3848 -DE/DX = 0.0 ! ! D167 D(51,43,44,54) -172.3342 -DE/DX = 0.0 ! ! D168 D(52,43,44,45) -52.1666 -DE/DX = 0.0 ! ! D169 D(52,43,44,48) -171.967 -DE/DX = 0.0 ! ! D170 D(52,43,44,54) 67.0837 -DE/DX = 0.0 ! ! D171 D(53,43,44,45) -170.8515 -DE/DX = 0.0 ! ! D172 D(53,43,44,48) 69.3481 -DE/DX = 0.0 ! ! D173 D(53,43,44,54) -51.6012 -DE/DX = 0.0 ! ! D174 D(44,43,52,42) 18.0731 -DE/DX = 0.0 ! ! D175 D(51,43,52,42) -103.2571 -DE/DX = 0.0 ! ! D176 D(53,43,52,42) 137.1773 -DE/DX = 0.0 ! ! D177 D(44,43,53,69) -141.1823 -DE/DX = 0.0 ! ! D178 D(51,43,53,69) -21.0192 -DE/DX = 0.0 ! ! D179 D(52,43,53,69) 97.1243 -DE/DX = 0.0 ! ! D180 D(43,44,45,46) 21.9231 -DE/DX = 0.0 ! ! D181 D(43,44,45,49) 138.807 -DE/DX = 0.0 ! ! D182 D(43,44,45,56) -100.3009 -DE/DX = 0.0 ! ! D183 D(48,44,45,46) 140.045 -DE/DX = 0.0 ! ! D184 D(48,44,45,49) -103.0712 -DE/DX = 0.0 ! ! D185 D(48,44,45,56) 17.821 -DE/DX = 0.0 ! ! D186 D(54,44,45,46) -99.3035 -DE/DX = 0.0 ! ! D187 D(54,44,45,49) 17.5804 -DE/DX = 0.0 ! ! D188 D(54,44,45,56) 138.4725 -DE/DX = 0.0 ! ! D189 D(43,44,54,55) 47.5308 -DE/DX = 0.0 ! ! D190 D(45,44,54,55) 170.2438 -DE/DX = 0.0 ! ! D191 D(48,44,54,55) -70.4249 -DE/DX = 0.0 ! ! D192 D(44,45,46,34) -81.0206 -DE/DX = 0.0 ! ! D193 D(44,45,46,42) 35.3374 -DE/DX = 0.0 ! ! D194 D(44,45,46,50) 156.2348 -DE/DX = 0.0 ! ! D195 D(49,45,46,34) 162.9393 -DE/DX = 0.0 ! ! D196 D(49,45,46,42) -80.7028 -DE/DX = 0.0 ! ! D197 D(49,45,46,50) 40.1946 -DE/DX = 0.0 ! ! D198 D(56,45,46,34) 43.3455 -DE/DX = 0.0 ! ! D199 D(56,45,46,42) 159.7035 -DE/DX = 0.0 ! ! D200 D(56,45,46,50) -79.3991 -DE/DX = 0.0 ! ! D201 D(44,45,56,57) -68.5133 -DE/DX = 0.0 ! ! D202 D(46,45,56,57) 167.102 -DE/DX = 0.0 ! ! D203 D(49,45,56,57) 49.6139 -DE/DX = 0.0 ! ! D204 D(43,53,69,65) 143.3348 -DE/DX = 0.0 ! ! D205 D(43,53,69,68) -96.1616 -DE/DX = 0.0 ! ! D206 D(43,53,69,73) 25.035 -DE/DX = 0.0 ! ! D207 D(42,58,59,61) 174.8731 -DE/DX = 0.0 ! ! D208 D(42,58,59,93) -47.4258 -DE/DX = 0.0 ! ! D209 D(60,58,59,61) -2.7902 -DE/DX = 0.0 ! ! D210 D(60,58,59,93) 134.9109 -DE/DX = 0.0 ! ! D211 D(58,59,61,62) -53.1219 -DE/DX = 0.0 ! ! D212 D(58,59,61,63) 67.6876 -DE/DX = 0.0 ! ! D213 D(58,59,61,64) -172.6427 -DE/DX = 0.0 ! ! D214 D(93,59,61,62) 172.6476 -DE/DX = 0.0 ! ! D215 D(93,59,61,63) -66.5428 -DE/DX = 0.0 ! ! D216 D(93,59,61,64) 53.1269 -DE/DX = 0.0 ! ! D217 D(58,59,93,32) -33.3429 -DE/DX = 0.0 ! ! D218 D(58,59,93,34) -2.4417 -DE/DX = 0.0 ! ! D219 D(58,59,93,41) -93.3313 -DE/DX = 0.0 ! ! D220 D(58,59,93,63) -108.2357 -DE/DX = 0.0 ! ! D221 D(61,59,93,32) 102.5659 -DE/DX = 0.0 ! ! D222 D(61,59,93,34) 133.4672 -DE/DX = 0.0 ! ! D223 D(61,59,93,41) 42.5776 -DE/DX = 0.0 ! ! D224 D(61,59,93,63) 27.6731 -DE/DX = 0.0 ! ! D225 D(59,61,63,93) 37.7189 -DE/DX = 0.0 ! ! D226 D(62,61,63,93) 158.8089 -DE/DX = 0.0 ! ! D227 D(64,61,63,93) -78.5429 -DE/DX = 0.0 ! ! D228 D(61,63,93,32) -142.181 -DE/DX = 0.0 ! ! D229 D(61,63,93,34) -103.8689 -DE/DX = 0.0 ! ! D230 D(61,63,93,41) 164.1665 -DE/DX = 0.0 ! ! D231 D(61,63,93,59) -34.3133 -DE/DX = 0.0 ! ! D232 D(70,65,69,53) -174.6882 -DE/DX = 0.0 ! ! D233 D(70,65,69,68) 64.8525 -DE/DX = 0.0 ! ! D234 D(70,65,69,73) -56.4592 -DE/DX = 0.0 ! ! D235 D(75,65,69,53) 64.7841 -DE/DX = 0.0 ! ! D236 D(75,65,69,68) -55.6752 -DE/DX = 0.0 ! ! D237 D(75,65,69,73) -176.9869 -DE/DX = 0.0 ! ! D238 D(82,65,69,53) -57.8692 -DE/DX = 0.0 ! ! D239 D(82,65,69,68) -178.3285 -DE/DX = 0.0 ! ! D240 D(82,65,69,73) 60.3599 -DE/DX = 0.0 ! ! D241 D(69,65,75,66) 59.449 -DE/DX = 0.0 ! ! D242 D(70,65,75,66) -60.0345 -DE/DX = 0.0 ! ! D243 D(82,65,75,66) -177.2948 -DE/DX = 0.0 ! ! D244 D(69,65,82,83) 156.5343 -DE/DX = 0.0 ! ! D245 D(69,65,82,84) -26.2883 -DE/DX = 0.0 ! ! D246 D(70,65,82,83) -85.9914 -DE/DX = 0.0 ! ! D247 D(70,65,82,84) 91.1859 -DE/DX = 0.0 ! ! D248 D(75,65,82,83) 33.0244 -DE/DX = 0.0 ! ! D249 D(75,65,82,84) -149.7982 -DE/DX = 0.0 ! ! D250 D(74,66,67,68) 169.8401 -DE/DX = 0.0 ! ! D251 D(74,66,67,71) 51.8366 -DE/DX = 0.0 ! ! D252 D(74,66,67,78) -64.3105 -DE/DX = 0.0 ! ! D253 D(75,66,67,68) 53.3848 -DE/DX = 0.0 ! ! D254 D(75,66,67,71) -64.6187 -DE/DX = 0.0 ! ! D255 D(75,66,67,78) 179.2342 -DE/DX = 0.0 ! ! D256 D(76,66,67,68) -69.7521 -DE/DX = 0.0 ! ! D257 D(76,66,67,71) 172.2444 -DE/DX = 0.0 ! ! D258 D(76,66,67,78) 56.0973 -DE/DX = 0.0 ! ! D259 D(67,66,75,65) -58.5535 -DE/DX = 0.0 ! ! D260 D(74,66,75,65) -178.3349 -DE/DX = 0.0 ! ! D261 D(76,66,75,65) 60.7939 -DE/DX = 0.0 ! ! D262 D(67,66,76,77) -166.2814 -DE/DX = 0.0 ! ! D263 D(74,66,76,77) -46.4612 -DE/DX = 0.0 ! ! D264 D(75,66,76,77) 70.5829 -DE/DX = 0.0 ! ! D265 D(66,67,68,69) -50.5677 -DE/DX = 0.0 ! ! D266 D(66,67,68,72) 68.3243 -DE/DX = 0.0 ! ! D267 D(66,67,68,80) -174.8939 -DE/DX = 0.0 ! ! D268 D(71,67,68,69) 66.9153 -DE/DX = 0.0 ! ! D269 D(71,67,68,72) -174.1926 -DE/DX = 0.0 ! ! D270 D(71,67,68,80) -57.4108 -DE/DX = 0.0 ! ! D271 D(78,67,68,69) -175.0923 -DE/DX = 0.0 ! ! D272 D(78,67,68,72) -56.2003 -DE/DX = 0.0 ! ! D273 D(78,67,68,80) 60.5815 -DE/DX = 0.0 ! ! D274 D(66,67,78,79) -47.2092 -DE/DX = 0.0 ! ! D275 D(68,67,78,79) 76.9173 -DE/DX = 0.0 ! ! D276 D(71,67,78,79) -163.9988 -DE/DX = 0.0 ! ! D277 D(67,68,69,53) -66.7388 -DE/DX = 0.0 ! ! D278 D(67,68,69,65) 52.1413 -DE/DX = 0.0 ! ! D279 D(67,68,69,73) 172.7925 -DE/DX = 0.0 ! ! D280 D(72,68,69,53) 174.0255 -DE/DX = 0.0 ! ! D281 D(72,68,69,65) -67.0944 -DE/DX = 0.0 ! ! D282 D(72,68,69,73) 53.5569 -DE/DX = 0.0 ! ! D283 D(80,68,69,53) 58.3141 -DE/DX = 0.0 ! ! D284 D(80,68,69,65) 177.1941 -DE/DX = 0.0 ! ! D285 D(80,68,69,73) -62.1546 -DE/DX = 0.0 ! ! D286 D(67,68,80,81) 57.6949 -DE/DX = 0.0 ! ! D287 D(69,68,80,81) -66.3492 -DE/DX = 0.0 ! ! D288 D(72,68,80,81) 176.3493 -DE/DX = 0.0 ! ! D289 D(65,82,83,85) 177.4889 -DE/DX = 0.0 ! ! D290 D(84,82,83,85) 0.3878 -DE/DX = 0.0 ! ! D291 D(82,83,85,86) 61.3817 -DE/DX = 0.0 ! ! D292 D(82,83,85,87) -179.183 -DE/DX = 0.0 ! ! 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