Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3248. 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: EM64W-G09RevD.01 13-Apr-2013 05-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\TUTORIAL\anti2\ptfanti2 highfreq.chk Default route: MaxDisk=10GB ----------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity int=ultrafine ----------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------- ptfantihexopt ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.8812 0.44525 -0.14873 C -2.99842 -0.22519 0.1351 H -1.8963 1.53653 -0.11607 H -3.03207 -1.31303 0.11707 H -3.92371 0.28395 0.39173 C -0.55951 -0.17886 -0.50415 C 0.55951 0.17886 0.50415 H -0.24419 0.16015 -1.50165 H -0.66816 -1.26988 -0.56232 H 0.66816 1.26988 0.56232 H 0.24419 -0.16015 1.50165 C 1.8812 -0.44525 0.14873 C 2.99842 0.22519 -0.1351 H 1.8963 -1.53653 0.11607 H 3.92371 -0.28395 -0.39173 H 3.03207 1.31303 -0.11707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.881204 0.445246 -0.148731 2 6 0 -2.998421 -0.225185 0.135097 3 1 0 -1.896296 1.536526 -0.116074 4 1 0 -3.032075 -1.313031 0.117066 5 1 0 -3.923708 0.283951 0.391725 6 6 0 -0.559514 -0.178855 -0.504151 7 6 0 0.559514 0.178855 0.504151 8 1 0 -0.244188 0.160147 -1.501650 9 1 0 -0.668162 -1.269876 -0.562319 10 1 0 0.668162 1.269876 0.562319 11 1 0 0.244188 -0.160147 1.501650 12 6 0 1.881204 -0.445246 0.148731 13 6 0 2.998421 0.225185 -0.135097 14 1 0 1.896296 -1.536526 0.116074 15 1 0 3.923708 -0.283951 -0.391725 16 1 0 3.032075 1.313031 -0.117066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333495 0.000000 3 H 1.091873 2.093177 0.000000 4 H 2.118181 1.088516 3.076414 0.000000 5 H 2.118946 1.086846 2.436638 1.849540 0.000000 6 C 1.504224 2.521716 2.209100 2.790309 3.512063 7 C 2.540536 3.599771 2.873839 3.908333 4.485863 8 H 2.142777 3.226952 2.558066 3.544405 4.139935 9 H 2.141067 2.647239 3.095697 2.459982 3.731375 10 H 2.772160 3.982657 2.666039 4.534469 4.699619 11 H 2.758179 3.519405 3.174492 3.738999 4.335956 12 C 3.877779 4.884604 4.273997 4.989425 5.855577 13 C 4.884604 6.019797 5.067369 6.228690 6.942396 14 H 4.273997 5.067369 4.886849 4.933436 6.104307 15 H 5.855577 6.942396 6.104307 7.049879 7.906848 16 H 4.989425 6.228690 4.933436 6.612483 7.049879 6 7 8 9 10 6 C 0.000000 7 C 1.548177 0.000000 8 H 1.099708 2.160908 0.000000 9 H 1.097959 2.177927 1.762686 0.000000 10 H 2.177927 1.097959 2.514726 3.082355 0.000000 11 H 2.160908 1.099708 3.059560 2.514726 1.762686 12 C 2.540536 1.504224 2.758179 2.772160 2.141067 13 C 3.599771 2.521716 3.519405 3.982657 2.647239 14 H 2.873839 2.209100 3.174492 2.666039 3.095697 15 H 4.485863 3.512063 4.335956 4.699619 3.731375 16 H 3.908333 2.790309 3.738999 4.534469 2.459982 11 12 13 14 15 11 H 0.000000 12 C 2.142777 0.000000 13 C 3.226952 1.333495 0.000000 14 H 2.558066 1.091873 2.093177 0.000000 15 H 4.139935 2.118946 1.086846 2.436638 0.000000 16 H 3.544405 2.118181 1.088516 3.076414 1.849540 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.881204 0.445246 -0.148731 2 6 0 -2.998421 -0.225185 0.135097 3 1 0 -1.896296 1.536526 -0.116074 4 1 0 -3.032075 -1.313031 0.117066 5 1 0 -3.923708 0.283951 0.391725 6 6 0 -0.559514 -0.178855 -0.504151 7 6 0 0.559514 0.178855 0.504151 8 1 0 -0.244188 0.160147 -1.501650 9 1 0 -0.668162 -1.269876 -0.562319 10 1 0 0.668162 1.269876 0.562319 11 1 0 0.244188 -0.160147 1.501650 12 6 0 1.881204 -0.445246 0.148731 13 6 0 2.998421 0.225185 -0.135097 14 1 0 1.896296 -1.536526 0.116074 15 1 0 3.923708 -0.283951 -0.391725 16 1 0 3.032075 1.313031 -0.117066 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2781009 1.3347023 1.3142983 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4832155985 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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= 0 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 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611710641 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27979662. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 7.63D+01 5.71D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.23D+01 8.81D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 7.99D-01 1.66D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.52D-03 1.14D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.17D-05 7.72D-04. 20 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.40D-08 2.89D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 7.35D-11 9.27D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 9.88D-14 4.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 160 with 27 vectors. Isotropic polarizability for W= 0.000000 63.29 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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18736 -10.18722 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80862 -0.76793 -0.70913 -0.63052 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47484 -0.45810 -0.43916 Alpha occ. eigenvalues -- -0.40102 -0.39954 -0.38020 -0.35060 -0.33829 Alpha occ. eigenvalues -- -0.32900 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01996 0.02740 0.10996 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14704 0.15083 0.15795 0.18785 0.18828 Alpha virt. eigenvalues -- 0.19135 0.20591 0.24361 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37522 0.37742 0.48795 0.51647 0.53034 Alpha virt. eigenvalues -- 0.53182 0.54842 0.58047 0.60562 0.60756 Alpha virt. eigenvalues -- 0.65083 0.66978 0.67848 0.68782 0.70380 Alpha virt. eigenvalues -- 0.74652 0.76287 0.79369 0.83500 0.84897 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90044 0.90131 0.93155 Alpha virt. eigenvalues -- 0.93339 0.95925 0.96570 0.99383 1.10446 Alpha virt. eigenvalues -- 1.17500 1.18904 1.30465 1.30960 1.33676 Alpha virt. eigenvalues -- 1.37827 1.47354 1.48768 1.60924 1.62168 Alpha virt. eigenvalues -- 1.67719 1.71134 1.75443 1.85536 1.90205 Alpha virt. eigenvalues -- 1.91172 1.94116 1.98928 1.99921 2.01708 Alpha virt. eigenvalues -- 2.08911 2.13620 2.20153 2.23351 2.25379 Alpha virt. eigenvalues -- 2.34888 2.35737 2.41831 2.46357 2.51936 Alpha virt. eigenvalues -- 2.59871 2.61718 2.78460 2.78808 2.85136 Alpha virt. eigenvalues -- 2.93634 4.10562 4.12833 4.18609 4.32154 Alpha virt. eigenvalues -- 4.39384 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770341 0.685006 0.367100 -0.035266 -0.024692 0.388343 2 C 0.685006 5.007055 -0.047490 0.368716 0.365375 -0.032348 3 H 0.367100 -0.047490 0.610168 0.006120 -0.008203 -0.056905 4 H -0.035266 0.368716 0.006120 0.574901 -0.043782 -0.012405 5 H -0.024692 0.365375 -0.008203 -0.043782 0.568443 0.004903 6 C 0.388343 -0.032348 -0.056905 -0.012405 0.004903 5.054574 7 C -0.041035 -0.001592 -0.002108 0.000191 -0.000103 0.351907 8 H -0.032391 0.000816 -0.001956 0.000154 -0.000207 0.363118 9 H -0.037933 -0.006768 0.005400 0.007086 0.000054 0.367802 10 H -0.002063 0.000083 0.004043 0.000020 0.000005 -0.038444 11 H 0.000500 0.001649 -0.000168 0.000066 -0.000051 -0.043984 12 C 0.003960 -0.000045 0.000030 -0.000008 0.000002 -0.041035 13 C -0.000045 -0.000001 0.000000 0.000000 0.000000 -0.001592 14 H 0.000030 0.000000 0.000006 0.000000 0.000000 -0.002108 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000103 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 0.000191 7 8 9 10 11 12 1 C -0.041035 -0.032391 -0.037933 -0.002063 0.000500 0.003960 2 C -0.001592 0.000816 -0.006768 0.000083 0.001649 -0.000045 3 H -0.002108 -0.001956 0.005400 0.004043 -0.000168 0.000030 4 H 0.000191 0.000154 0.007086 0.000020 0.000066 -0.000008 5 H -0.000103 -0.000207 0.000054 0.000005 -0.000051 0.000002 6 C 0.351907 0.363118 0.367802 -0.038444 -0.043984 -0.041035 7 C 5.054574 -0.043984 -0.038444 0.367802 0.363118 0.388343 8 H -0.043984 0.596225 -0.035495 -0.004588 0.006297 0.000500 9 H -0.038444 -0.035495 0.597674 0.005349 -0.004588 -0.002063 10 H 0.367802 -0.004588 0.005349 0.597674 -0.035495 -0.037933 11 H 0.363118 0.006297 -0.004588 -0.035495 0.596225 -0.032391 12 C 0.388343 0.000500 -0.002063 -0.037933 -0.032391 4.770341 13 C -0.032348 0.001649 0.000083 -0.006768 0.000816 0.685006 14 H -0.056905 -0.000168 0.004043 0.005400 -0.001956 0.367100 15 H 0.004903 -0.000051 0.000005 0.000054 -0.000207 -0.024692 16 H -0.012405 0.000066 0.000020 0.007086 0.000154 -0.035266 13 14 15 16 1 C -0.000045 0.000030 0.000002 -0.000008 2 C -0.000001 0.000000 0.000000 0.000000 3 H 0.000000 0.000006 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.001592 -0.002108 -0.000103 0.000191 7 C -0.032348 -0.056905 0.004903 -0.012405 8 H 0.001649 -0.000168 -0.000051 0.000066 9 H 0.000083 0.004043 0.000005 0.000020 10 H -0.006768 0.005400 0.000054 0.007086 11 H 0.000816 -0.001956 -0.000207 0.000154 12 C 0.685006 0.367100 -0.024692 -0.035266 13 C 5.007055 -0.047490 0.365375 0.368716 14 H -0.047490 0.610168 -0.008203 0.006120 15 H 0.365375 -0.008203 0.568443 -0.043782 16 H 0.368716 0.006120 -0.043782 0.574901 Mulliken charges: 1 1 C -0.041848 2 C -0.340457 3 H 0.123963 4 H 0.134208 5 H 0.138254 6 C -0.301914 7 C -0.301914 8 H 0.150016 9 H 0.137778 10 H 0.137778 11 H 0.150016 12 C -0.041848 13 C -0.340457 14 H 0.123963 15 H 0.138254 16 H 0.134208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082114 2 C -0.067995 6 C -0.014120 7 C -0.014120 12 C 0.082114 13 C -0.067995 APT charges: 1 1 C 0.069891 2 C -0.106851 3 H -0.013630 4 H 0.017952 5 H 0.013841 6 C 0.103729 7 C 0.103729 8 H -0.043754 9 H -0.041177 10 H -0.041177 11 H -0.043754 12 C 0.069891 13 C -0.106851 14 H -0.013630 15 H 0.013841 16 H 0.017952 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056260 2 C -0.075058 6 C 0.018798 7 C 0.018798 12 C 0.056261 13 C -0.075058 Electronic spatial extent (au): = 926.3080 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3808 YY= -35.7643 ZZ= -40.5725 XY= -0.0848 XZ= -1.1480 YZ= -0.1020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1416 YY= 2.4749 ZZ= -2.3333 XY= -0.0848 XZ= -1.1480 YZ= -0.1020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.4196 YYYY= -100.1668 ZZZZ= -84.1753 XXXY= -8.2007 XXXZ= -27.8726 YYYX= -0.5413 YYYZ= -0.9701 ZZZX= 0.2558 ZZZY= -2.0606 XXYY= -187.2927 XXZZ= -215.8071 YYZZ= -33.3356 XXYZ= 1.7380 YYXZ= -0.3335 ZZXY= -0.8980 N-N= 2.114832155985D+02 E-N=-9.649329667200D+02 KE= 2.322229945769D+02 Symmetry AG KE= 1.176805522265D+02 Symmetry AU KE= 1.145424423504D+02 Exact polarizability: 93.125 8.576 58.946 -9.513 -1.151 37.805 Approx polarizability: 117.161 19.629 87.962 -15.892 -4.343 53.961 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.6838 -2.7069 -0.0008 -0.0003 -0.0002 1.6692 Low frequencies --- 73.5565 80.5652 121.0120 Diagonal vibrational polarizability: 1.5871420 0.9593512 3.7804497 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 AU AU AG Frequencies -- 73.5565 80.5652 121.0118 Red. masses -- 2.6978 2.6894 2.4755 Frc consts -- 0.0086 0.0103 0.0214 IR Inten -- 0.0169 0.1205 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.10 0.05 0.00 -0.04 -0.03 -0.04 0.13 2 6 0.05 0.02 0.21 -0.05 0.18 -0.02 -0.13 0.02 -0.10 3 1 -0.06 0.01 -0.32 0.19 0.01 -0.15 0.06 -0.04 0.28 4 1 0.10 0.01 0.45 -0.19 0.18 0.09 -0.23 0.03 -0.26 5 1 0.07 0.03 0.25 0.01 0.33 -0.11 -0.11 0.07 -0.12 6 6 -0.04 -0.02 -0.12 -0.01 -0.18 0.06 -0.06 -0.09 0.10 7 6 -0.04 -0.02 -0.12 -0.01 -0.18 0.06 0.06 0.09 -0.10 8 1 -0.05 -0.04 -0.13 0.06 -0.30 0.04 -0.19 -0.25 0.00 9 1 -0.05 -0.02 -0.10 -0.11 -0.18 0.15 -0.06 -0.10 0.29 10 1 -0.05 -0.02 -0.10 -0.11 -0.18 0.15 0.06 0.10 -0.29 11 1 -0.05 -0.04 -0.13 0.06 -0.30 0.04 0.19 0.25 0.00 12 6 -0.02 0.00 -0.10 0.05 0.00 -0.04 0.03 0.04 -0.13 13 6 0.05 0.02 0.21 -0.05 0.18 -0.02 0.13 -0.02 0.10 14 1 -0.06 0.01 -0.32 0.19 0.01 -0.15 -0.06 0.04 -0.28 15 1 0.07 0.03 0.25 0.01 0.33 -0.11 0.11 -0.07 0.12 16 1 0.10 0.01 0.45 -0.19 0.18 0.09 0.23 -0.03 0.26 4 5 6 AU AG AG Frequencies -- 220.3093 348.8991 394.6507 Red. masses -- 1.7685 2.4933 1.9832 Frc consts -- 0.0506 0.1788 0.1820 IR Inten -- 0.1577 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.10 0.17 -0.01 0.04 -0.02 0.15 0.02 2 6 -0.01 0.04 0.03 0.16 0.01 -0.02 0.08 -0.05 -0.04 3 1 0.17 -0.03 0.41 0.30 -0.02 0.29 -0.12 0.15 -0.09 4 1 -0.17 0.05 -0.27 0.11 0.01 -0.28 0.38 -0.06 0.01 5 1 0.08 0.10 0.27 0.21 -0.01 0.18 -0.08 -0.29 -0.15 6 6 -0.02 -0.04 -0.13 0.07 -0.08 -0.01 -0.06 0.03 0.08 7 6 -0.02 -0.04 -0.13 -0.07 0.08 0.01 0.06 -0.03 -0.08 8 1 -0.10 0.05 -0.13 0.11 -0.22 -0.04 -0.09 -0.17 0.00 9 1 -0.03 -0.03 -0.21 0.06 -0.09 0.15 -0.23 0.04 0.24 10 1 -0.03 -0.03 -0.21 -0.06 0.09 -0.15 0.23 -0.04 -0.24 11 1 -0.10 0.05 -0.13 -0.11 0.22 0.04 0.09 0.17 0.00 12 6 0.04 -0.02 0.10 -0.17 0.01 -0.04 0.02 -0.15 -0.02 13 6 -0.01 0.04 0.03 -0.16 -0.01 0.02 -0.08 0.05 0.04 14 1 0.17 -0.03 0.41 -0.30 0.02 -0.29 0.12 -0.15 0.09 15 1 0.08 0.10 0.27 -0.21 0.01 -0.18 0.08 0.29 0.15 16 1 -0.17 0.05 -0.27 -0.11 -0.01 0.28 -0.38 0.06 -0.01 7 8 9 AU AG AU Frequencies -- 462.2367 625.7675 669.4498 Red. masses -- 1.9619 1.5558 1.4829 Frc consts -- 0.2470 0.3589 0.3916 IR Inten -- 2.9015 0.0000 19.9868 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 -0.01 0.08 -0.04 0.11 -0.04 -0.01 -0.12 2 6 -0.10 0.03 0.02 0.03 0.01 -0.03 -0.01 -0.01 0.02 3 1 -0.03 -0.13 -0.10 0.03 -0.03 -0.23 0.01 -0.02 0.21 4 1 -0.33 0.03 0.18 0.06 0.01 0.31 -0.14 0.00 -0.28 5 1 0.00 0.26 -0.09 -0.05 0.09 -0.49 0.13 0.02 0.47 6 6 0.10 0.06 0.00 0.03 0.01 0.04 0.03 0.03 0.05 7 6 0.10 0.06 0.00 -0.03 -0.01 -0.04 0.03 0.03 0.05 8 1 0.06 0.27 0.05 -0.09 0.18 0.06 0.18 -0.13 0.04 9 1 0.30 0.05 -0.18 0.11 0.01 -0.11 0.06 0.02 0.20 10 1 0.30 0.05 -0.18 -0.11 -0.01 0.11 0.06 0.02 0.20 11 1 0.06 0.27 0.05 0.09 -0.18 -0.06 0.18 -0.13 0.04 12 6 0.00 -0.13 -0.01 -0.08 0.04 -0.11 -0.04 -0.01 -0.12 13 6 -0.10 0.03 0.02 -0.03 -0.01 0.03 -0.01 -0.01 0.02 14 1 -0.03 -0.13 -0.10 -0.03 0.03 0.23 0.01 -0.02 0.21 15 1 0.00 0.26 -0.09 0.05 -0.09 0.49 0.13 0.02 0.47 16 1 -0.33 0.03 0.18 -0.06 -0.01 -0.31 -0.14 0.00 -0.28 10 11 12 AU AU AG Frequencies -- 788.2961 938.3323 938.5406 Red. masses -- 1.2180 2.0310 1.3485 Frc consts -- 0.4460 1.0536 0.6999 IR Inten -- 4.0625 10.0466 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.04 -0.06 0.06 0.04 0.02 -0.01 0.02 2 6 0.02 0.01 0.00 -0.11 0.03 -0.02 -0.01 -0.01 -0.11 3 1 0.09 0.01 0.00 0.04 0.07 -0.02 -0.06 -0.01 0.00 4 1 0.10 0.01 -0.05 0.32 0.01 0.14 0.02 -0.02 0.46 5 1 0.01 -0.06 0.10 -0.25 -0.35 0.26 0.20 0.09 0.46 6 6 -0.04 -0.05 0.05 0.13 -0.06 -0.04 -0.01 0.03 0.02 7 6 -0.04 -0.05 0.05 0.13 -0.06 -0.04 0.01 -0.03 -0.02 8 1 0.16 0.39 0.26 0.15 -0.07 -0.04 -0.02 0.00 0.01 9 1 -0.05 -0.02 -0.46 0.17 -0.07 -0.04 -0.05 0.03 0.04 10 1 -0.05 -0.02 -0.46 0.17 -0.07 -0.04 0.05 -0.03 -0.04 11 1 0.16 0.39 0.26 0.15 -0.07 -0.04 0.02 0.00 -0.01 12 6 -0.01 0.01 -0.04 -0.06 0.06 0.04 -0.02 0.01 -0.02 13 6 0.02 0.01 0.00 -0.11 0.03 -0.02 0.01 0.01 0.11 14 1 0.09 0.01 0.00 0.04 0.07 -0.02 0.06 0.01 0.00 15 1 0.01 -0.06 0.10 -0.25 -0.35 0.26 -0.20 -0.09 -0.46 16 1 0.10 0.01 -0.05 0.32 0.01 0.14 -0.02 0.02 -0.46 13 14 15 AU AG AG Frequencies -- 940.0357 941.8470 1002.4607 Red. masses -- 1.4096 1.4227 1.8486 Frc consts -- 0.7339 0.7436 1.0945 IR Inten -- 63.6105 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 0.02 -0.02 -0.03 0.02 -0.04 -0.06 2 6 0.00 0.01 0.12 0.06 -0.05 0.02 0.06 0.01 0.00 3 1 0.02 0.02 0.01 -0.23 -0.03 0.07 0.14 -0.04 -0.21 4 1 -0.04 0.02 -0.47 -0.38 -0.03 -0.07 -0.02 0.02 -0.24 5 1 -0.22 -0.10 -0.44 0.21 0.32 -0.17 0.14 0.06 0.15 6 6 0.04 -0.02 -0.01 0.00 0.10 0.04 -0.15 -0.03 0.08 7 6 0.04 -0.02 -0.01 0.00 -0.10 -0.04 0.15 0.03 -0.08 8 1 0.06 -0.02 0.00 0.03 -0.10 -0.01 -0.38 0.30 0.11 9 1 0.06 -0.02 -0.02 -0.19 0.10 0.19 -0.03 -0.02 -0.22 10 1 0.06 -0.02 -0.02 0.19 -0.10 -0.19 0.03 0.02 0.22 11 1 0.06 -0.02 0.00 -0.03 0.10 0.01 0.38 -0.30 -0.11 12 6 -0.03 0.02 -0.03 -0.02 0.02 0.03 -0.02 0.04 0.06 13 6 0.00 0.01 0.12 -0.06 0.05 -0.02 -0.06 -0.01 0.00 14 1 0.02 0.02 0.01 0.23 0.03 -0.07 -0.14 0.04 0.21 15 1 -0.22 -0.10 -0.44 -0.21 -0.32 0.17 -0.14 -0.06 -0.15 16 1 -0.04 0.02 -0.47 0.38 0.03 0.07 0.02 -0.02 0.24 16 17 18 AG AU AG Frequencies -- 1033.6605 1035.8981 1042.7820 Red. masses -- 2.4917 1.0883 1.3219 Frc consts -- 1.5686 0.6880 0.8469 IR Inten -- 0.0000 19.6513 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.02 -0.02 0.05 -0.02 -0.01 -0.09 2 6 -0.03 0.02 0.01 0.00 0.01 -0.01 0.01 0.00 0.01 3 1 -0.04 0.02 -0.22 -0.05 0.00 -0.54 0.20 -0.02 0.55 4 1 0.02 0.02 -0.27 -0.01 0.02 -0.34 0.10 0.00 0.27 5 1 -0.03 -0.10 0.25 0.03 -0.05 0.24 -0.05 0.00 -0.18 6 6 0.15 0.05 0.20 -0.01 0.00 0.01 0.00 0.00 0.07 7 6 -0.15 -0.05 -0.20 -0.01 0.00 0.01 0.00 0.00 -0.07 8 1 0.15 0.16 0.24 -0.11 0.05 -0.01 -0.03 0.09 0.09 9 1 0.35 0.04 0.11 0.08 -0.01 0.03 0.05 0.01 -0.06 10 1 -0.35 -0.04 -0.11 0.08 -0.01 0.03 -0.05 -0.01 0.06 11 1 -0.15 -0.16 -0.24 -0.11 0.05 -0.01 0.03 -0.09 -0.09 12 6 0.02 -0.01 0.02 0.02 -0.02 0.05 0.02 0.01 0.09 13 6 0.03 -0.02 -0.01 0.00 0.01 -0.01 -0.01 0.00 -0.01 14 1 0.04 -0.02 0.22 -0.05 0.00 -0.54 -0.20 0.02 -0.55 15 1 0.03 0.10 -0.25 0.03 -0.05 0.24 0.05 0.00 0.18 16 1 -0.02 -0.02 0.27 -0.01 0.02 -0.34 -0.10 0.00 -0.27 19 20 21 AU AG AU Frequencies -- 1068.1147 1203.3361 1251.1278 Red. masses -- 1.3457 2.0964 1.4145 Frc consts -- 0.9045 1.7886 1.3045 IR Inten -- 9.6096 0.0000 0.6511 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 -0.04 -0.06 0.13 0.02 0.06 -0.08 0.01 2 6 -0.01 0.05 0.01 0.05 -0.05 -0.01 -0.04 0.03 0.01 3 1 0.40 -0.07 0.09 -0.29 0.12 0.07 0.07 -0.08 -0.07 4 1 0.29 0.04 0.01 -0.26 -0.04 0.07 0.14 0.02 -0.02 5 1 -0.13 -0.17 -0.01 0.18 0.21 -0.04 -0.13 -0.14 0.00 6 6 -0.06 0.03 0.02 0.02 -0.15 0.01 -0.03 0.07 -0.02 7 6 -0.06 0.03 0.02 -0.02 0.15 -0.01 -0.03 0.07 -0.02 8 1 -0.30 0.06 -0.04 0.07 0.14 0.12 0.44 -0.11 0.07 9 1 0.27 0.00 0.12 0.24 -0.15 -0.27 -0.43 0.11 0.04 10 1 0.27 0.00 0.12 -0.24 0.15 0.27 -0.43 0.11 0.04 11 1 -0.30 0.06 -0.04 -0.07 -0.14 -0.12 0.44 -0.11 0.07 12 6 0.02 -0.07 -0.04 0.06 -0.13 -0.02 0.06 -0.08 0.01 13 6 -0.01 0.05 0.01 -0.05 0.05 0.01 -0.04 0.03 0.01 14 1 0.40 -0.07 0.09 0.29 -0.12 -0.07 0.07 -0.08 -0.07 15 1 -0.13 -0.17 -0.01 -0.18 -0.21 0.04 -0.13 -0.14 0.00 16 1 0.29 0.04 0.01 0.26 0.04 -0.07 0.14 0.02 -0.02 22 23 24 AU AG AG Frequencies -- 1289.1129 1323.7210 1339.0396 Red. masses -- 1.2799 1.1071 1.2596 Frc consts -- 1.2532 1.1430 1.3307 IR Inten -- 6.4226 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.04 0.02 0.01 0.01 0.02 -0.06 0.00 2 6 0.01 -0.03 -0.01 -0.02 -0.03 0.00 0.01 0.07 0.00 3 1 0.18 0.03 -0.07 0.26 0.02 -0.10 -0.53 -0.08 0.13 4 1 -0.06 -0.02 0.04 -0.14 -0.03 0.04 0.25 0.06 -0.07 5 1 0.05 0.08 -0.06 -0.04 -0.06 0.00 -0.03 -0.02 0.01 6 6 -0.08 0.00 -0.04 -0.03 -0.02 0.03 -0.01 -0.04 0.02 7 6 -0.08 0.00 -0.04 0.03 0.02 -0.03 0.01 0.04 -0.02 8 1 0.45 -0.04 0.11 0.45 0.02 0.20 0.17 0.03 0.10 9 1 0.44 -0.06 0.13 -0.36 0.02 -0.16 -0.23 -0.01 -0.14 10 1 0.44 -0.06 0.13 0.36 -0.02 0.16 0.23 0.01 0.14 11 1 0.45 -0.04 0.11 -0.45 -0.02 -0.20 -0.17 -0.03 -0.10 12 6 -0.02 0.03 0.04 -0.02 -0.01 -0.01 -0.02 0.06 0.00 13 6 0.01 -0.03 -0.01 0.02 0.03 0.00 -0.01 -0.07 0.00 14 1 0.18 0.03 -0.07 -0.26 -0.02 0.10 0.53 0.08 -0.13 15 1 0.05 0.08 -0.06 0.04 0.06 0.00 0.03 0.02 -0.01 16 1 -0.06 -0.02 0.04 0.14 0.03 -0.04 -0.25 -0.06 0.07 25 26 27 AU AG AG Frequencies -- 1343.0501 1383.8201 1473.9049 Red. masses -- 1.2415 1.4071 1.1806 Frc consts -- 1.3194 1.5875 1.5111 IR Inten -- 1.3985 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.01 0.01 0.02 -0.02 -0.07 -0.01 0.02 2 6 -0.03 -0.07 0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.00 3 1 0.55 0.07 -0.15 0.00 0.02 -0.01 0.17 -0.01 -0.06 4 1 -0.30 -0.07 0.07 -0.14 -0.01 0.01 0.39 -0.02 -0.11 5 1 -0.03 -0.06 0.02 -0.06 -0.11 0.04 0.22 0.41 -0.05 6 6 0.03 0.02 0.01 0.13 -0.03 0.02 0.03 0.01 0.01 7 6 0.03 0.02 0.01 -0.13 0.03 -0.02 -0.03 -0.01 -0.01 8 1 -0.07 0.01 -0.03 -0.42 0.00 -0.14 0.01 -0.17 -0.06 9 1 -0.20 0.05 -0.02 -0.45 0.03 -0.21 -0.09 0.02 -0.19 10 1 -0.20 0.05 -0.02 0.45 -0.03 0.21 0.09 -0.02 0.19 11 1 -0.07 0.01 -0.03 0.42 0.00 0.14 -0.01 0.17 0.06 12 6 0.01 0.06 -0.01 -0.01 -0.02 0.02 0.07 0.01 -0.02 13 6 -0.03 -0.07 0.01 0.01 0.01 0.00 0.01 0.02 0.00 14 1 0.55 0.07 -0.15 0.00 -0.02 0.01 -0.17 0.01 0.06 15 1 -0.03 -0.06 0.02 0.06 0.11 -0.04 -0.22 -0.41 0.05 16 1 -0.30 -0.07 0.07 0.14 0.01 -0.01 -0.39 0.02 0.11 28 29 30 AU AG AU Frequencies -- 1476.4619 1508.8304 1523.3692 Red. masses -- 1.1822 1.1106 1.1070 Frc consts -- 1.5184 1.4897 1.5136 IR Inten -- 1.4952 0.0000 5.6271 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 2 6 0.02 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 3 1 -0.20 0.01 0.06 0.05 0.00 0.00 -0.02 0.00 -0.02 4 1 -0.41 0.02 0.11 0.12 -0.01 -0.02 -0.08 0.01 0.01 5 1 -0.23 -0.43 0.05 0.07 0.13 -0.02 -0.04 -0.08 0.01 6 6 -0.03 -0.01 -0.01 0.03 -0.04 -0.04 -0.02 0.04 0.05 7 6 -0.03 -0.01 -0.01 -0.03 0.04 0.04 -0.02 0.04 0.05 8 1 -0.01 0.11 0.04 -0.02 0.46 0.13 0.00 -0.47 -0.13 9 1 0.08 -0.02 0.10 -0.20 -0.03 0.44 0.16 0.03 -0.46 10 1 0.08 -0.02 0.10 0.20 0.03 -0.44 0.16 0.03 -0.46 11 1 -0.01 0.11 0.04 0.02 -0.46 -0.13 0.00 -0.47 -0.13 12 6 0.07 0.01 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 13 6 0.02 0.02 0.00 0.01 0.01 0.00 0.01 0.01 0.00 14 1 -0.20 0.01 0.06 -0.05 0.00 0.00 -0.02 0.00 -0.02 15 1 -0.23 -0.43 0.05 -0.07 -0.13 0.02 -0.04 -0.08 0.01 16 1 -0.41 0.02 0.11 -0.12 0.01 0.02 -0.08 0.01 0.01 31 32 33 AG AU AG Frequencies -- 1731.2450 1734.4851 3021.3080 Red. masses -- 4.4485 4.4985 1.0618 Frc consts -- 7.8556 7.9736 5.7104 IR Inten -- 0.0000 18.1415 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 -0.11 0.07 0.27 0.11 -0.07 0.00 0.00 0.00 2 6 0.22 0.12 -0.06 -0.22 -0.12 0.06 0.00 0.00 0.00 3 1 0.25 -0.13 -0.07 -0.26 0.12 0.07 0.00 0.02 0.00 4 1 -0.31 0.17 0.09 0.30 -0.17 -0.08 0.00 -0.01 0.00 5 1 0.02 -0.32 -0.02 -0.03 0.32 0.02 0.00 0.00 0.00 6 6 0.04 0.01 -0.01 -0.05 -0.01 0.01 0.01 -0.01 -0.05 7 6 -0.04 -0.01 0.01 -0.05 -0.01 0.01 -0.01 0.01 0.05 8 1 0.10 -0.03 0.00 -0.07 0.03 0.01 -0.18 -0.20 0.56 9 1 -0.11 0.01 0.02 0.13 -0.02 -0.02 0.04 0.32 0.00 10 1 0.11 -0.01 -0.02 0.13 -0.02 -0.02 -0.04 -0.32 0.00 11 1 -0.10 0.03 0.00 -0.07 0.03 0.01 0.18 0.20 -0.56 12 6 0.26 0.11 -0.07 0.27 0.11 -0.07 0.00 0.00 0.00 13 6 -0.22 -0.12 0.06 -0.22 -0.12 0.06 0.00 0.00 0.00 14 1 -0.25 0.13 0.07 -0.26 0.12 0.07 0.00 -0.02 0.00 15 1 -0.02 0.32 0.02 -0.03 0.32 0.02 0.00 0.00 0.00 16 1 0.31 -0.17 -0.09 0.30 -0.17 -0.08 0.00 0.01 0.00 34 35 36 AU AG AU Frequencies -- 3030.8528 3059.7872 3079.8298 Red. masses -- 1.0612 1.0984 1.1026 Frc consts -- 5.7435 6.0589 6.1621 IR Inten -- 53.5022 0.0000 35.6995 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 4 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 6 6 -0.01 0.02 0.05 -0.01 -0.06 0.02 -0.01 -0.06 0.03 7 6 -0.01 0.02 0.05 0.01 0.06 -0.02 -0.01 -0.06 0.03 8 1 0.17 0.19 -0.53 0.09 0.09 -0.29 0.11 0.11 -0.34 9 1 -0.04 -0.38 -0.01 0.06 0.62 0.03 0.06 0.58 0.03 10 1 -0.04 -0.38 -0.01 -0.06 -0.62 -0.03 0.06 0.58 0.03 11 1 0.17 0.19 -0.53 -0.09 -0.09 0.29 0.11 0.11 -0.34 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 16 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 37 38 39 AG AU AU Frequencies -- 3134.9002 3135.9924 3154.7776 Red. masses -- 1.0835 1.0835 1.0662 Frc consts -- 6.2738 6.2781 6.2518 IR Inten -- 0.0000 56.1969 14.7681 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 2 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 0.01 3 1 -0.01 0.68 0.02 -0.01 0.67 0.02 0.00 -0.16 0.00 4 1 0.00 0.09 0.00 0.00 0.09 0.00 0.01 0.55 0.01 5 1 0.14 -0.08 -0.04 0.14 -0.08 -0.04 0.34 -0.20 -0.10 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.01 0.01 -0.03 0.02 0.01 -0.05 -0.01 0.00 0.01 9 1 0.00 0.04 0.00 0.01 0.10 0.01 0.00 -0.01 0.00 10 1 0.00 -0.04 0.00 0.01 0.10 0.01 0.00 -0.01 0.00 11 1 -0.01 -0.01 0.03 0.02 0.01 -0.05 -0.01 0.00 0.01 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 13 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 0.01 14 1 0.01 -0.68 -0.02 -0.01 0.67 0.02 0.00 -0.16 0.00 15 1 -0.14 0.08 0.04 0.14 -0.08 -0.04 0.34 -0.20 -0.10 16 1 0.00 -0.09 0.00 0.00 0.09 0.00 0.01 0.55 0.01 40 41 42 AG AG AU Frequencies -- 3155.0341 3233.0832 3233.1105 Red. masses -- 1.0664 1.1155 1.1155 Frc consts -- 6.2544 6.8700 6.8702 IR Inten -- 0.0000 0.0000 45.4342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.03 0.03 -0.01 0.04 -0.06 -0.01 -0.04 0.06 0.01 3 1 0.00 0.17 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 4 1 -0.01 -0.55 -0.01 0.02 0.43 0.01 -0.02 -0.43 -0.01 5 1 -0.34 0.20 0.09 -0.47 0.26 0.13 0.47 -0.26 -0.13 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 6 -0.03 -0.03 0.01 -0.04 0.06 0.01 -0.04 0.06 0.01 14 1 0.00 -0.17 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 15 1 0.34 -0.20 -0.09 0.47 -0.26 -0.13 0.47 -0.26 -0.13 16 1 0.01 0.55 0.01 -0.02 -0.43 -0.01 -0.02 -0.43 -0.01 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.869271352.167591373.15950 X 0.99999 -0.00045 -0.00533 Y 0.00012 0.99818 -0.06031 Z 0.00535 0.06031 0.99817 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78122 0.06406 0.06308 Rotational constants (GHZ): 16.27810 1.33470 1.31430 Zero-point vibrational energy 374111.7 (Joules/Mol) 89.41484 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.83 115.92 174.11 316.98 501.99 (Kelvin) 567.81 665.05 900.34 963.19 1134.18 1350.05 1350.35 1352.50 1355.11 1442.32 1487.21 1490.42 1500.33 1536.78 1731.33 1800.09 1854.74 1904.54 1926.58 1932.35 1991.01 2120.62 2124.30 2170.87 2191.79 2490.87 2495.53 4346.98 4360.72 4402.35 4431.18 4510.42 4511.99 4539.02 4539.38 4651.68 4651.72 Zero-point correction= 0.142492 (Hartree/Particle) Thermal correction to Energy= 0.149841 Thermal correction to Enthalpy= 0.150785 Thermal correction to Gibbs Free Energy= 0.110903 Sum of electronic and zero-point Energies= -234.469219 Sum of electronic and thermal Energies= -234.461869 Sum of electronic and thermal Enthalpies= -234.460925 Sum of electronic and thermal Free Energies= -234.500808 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.027 25.459 83.940 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.249 19.498 17.987 Vibration 1 0.599 1.966 4.056 Vibration 2 0.600 1.962 3.877 Vibration 3 0.609 1.932 3.084 Vibration 4 0.647 1.810 1.957 Vibration 5 0.726 1.578 1.171 Vibration 6 0.762 1.482 0.983 Vibration 7 0.820 1.334 0.760 Q Log10(Q) Ln(Q) Total Bot 0.973362D-51 -51.011726 -117.458839 Total V=0 0.338636D+15 14.529733 33.455945 Vib (Bot) 0.205045D-63 -63.688151 -146.647386 Vib (Bot) 1 0.280248D+01 0.447543 1.030506 Vib (Bot) 2 0.255601D+01 0.407562 0.938447 Vib (Bot) 3 0.168834D+01 0.227461 0.523748 Vib (Bot) 4 0.897729D+00 -0.046855 -0.107887 Vib (Bot) 5 0.529182D+00 -0.276395 -0.636422 Vib (Bot) 6 0.453392D+00 -0.343526 -0.790998 Vib (Bot) 7 0.367286D+00 -0.434996 -1.001614 Vib (V=0) 0.713358D+02 1.853307 4.267398 Vib (V=0) 1 0.334674D+01 0.524622 1.207986 Vib (V=0) 2 0.310445D+01 0.491985 1.132838 Vib (V=0) 3 0.226082D+01 0.354267 0.815729 Vib (V=0) 4 0.152758D+01 0.184004 0.423684 Vib (V=0) 5 0.122803D+01 0.089210 0.205415 Vib (V=0) 6 0.117496D+01 0.070021 0.161230 Vib (V=0) 7 0.112040D+01 0.049374 0.113688 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162416D+06 5.210628 11.997914 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000833 -0.000000852 -0.000000198 2 6 0.000000878 0.000001286 -0.000000022 3 1 0.000000219 0.000000175 -0.000000697 4 1 -0.000000020 0.000000238 0.000000622 5 1 -0.000000239 -0.000000171 -0.000000056 6 6 -0.000000948 0.000000848 0.000000488 7 6 0.000000948 -0.000000848 -0.000000488 8 1 0.000000165 -0.000000932 -0.000000218 9 1 0.000000238 -0.000000779 0.000000461 10 1 -0.000000238 0.000000779 -0.000000461 11 1 -0.000000165 0.000000932 0.000000218 12 6 0.000000833 0.000000852 0.000000198 13 6 -0.000000878 -0.000001286 0.000000022 14 1 -0.000000219 -0.000000175 0.000000697 15 1 0.000000239 0.000000171 0.000000056 16 1 0.000000020 -0.000000238 -0.000000622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001286 RMS 0.000000601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- 0.00052 0.00068 0.00135 0.00353 0.01124 Eigenvalues --- 0.01252 0.01452 0.02848 0.02994 0.03448 Eigenvalues --- 0.04587 0.04840 0.06022 0.06192 0.06666 Eigenvalues --- 0.07626 0.08233 0.08784 0.08863 0.11713 Eigenvalues --- 0.13025 0.14215 0.15231 0.17125 0.17254 Eigenvalues --- 0.20254 0.21389 0.24097 0.30960 0.43227 Eigenvalues --- 0.50997 0.58303 0.58568 0.69744 0.74472 Eigenvalues --- 0.81584 0.82325 0.84097 0.95151 0.96731 Eigenvalues --- 1.48138 1.48158 Angle between quadratic step and forces= 76.64 degrees. ClnCor: largest displacement from symmetrization is 1.21D-11 for atom 16. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.55496 0.00000 0.00000 0.00000 0.00000 -3.55496 Y1 0.84139 0.00000 0.00000 0.00000 0.00000 0.84140 Z1 -0.28106 0.00000 0.00000 0.00000 0.00000 -0.28106 X2 -5.66619 0.00000 0.00000 0.00000 0.00000 -5.66620 Y2 -0.42554 0.00000 0.00000 0.00000 0.00000 -0.42553 Z2 0.25530 0.00000 0.00000 0.00000 0.00000 0.25529 X3 -3.58348 0.00000 0.00000 0.00000 0.00000 -3.58348 Y3 2.90361 0.00000 0.00000 0.00000 0.00000 2.90362 Z3 -0.21935 0.00000 0.00000 0.00001 0.00001 -0.21934 X4 -5.72979 0.00000 0.00000 0.00001 0.00000 -5.72979 Y4 -2.48127 0.00000 0.00000 0.00000 0.00000 -2.48127 Z4 0.22122 0.00000 0.00000 -0.00001 -0.00001 0.22122 X5 -7.41473 0.00000 0.00000 -0.00001 -0.00001 -7.41474 Y5 0.53659 0.00000 0.00000 -0.00001 -0.00001 0.53658 Z5 0.74025 0.00000 0.00000 0.00000 0.00000 0.74025 X6 -1.05733 0.00000 0.00000 0.00000 0.00000 -1.05733 Y6 -0.33799 0.00000 0.00000 0.00000 0.00000 -0.33799 Z6 -0.95271 0.00000 0.00000 0.00000 0.00000 -0.95270 X7 1.05733 0.00000 0.00000 0.00000 0.00000 1.05733 Y7 0.33799 0.00000 0.00000 0.00000 0.00000 0.33799 Z7 0.95271 0.00000 0.00000 0.00000 0.00000 0.95270 X8 -0.46145 0.00000 0.00000 -0.00001 -0.00001 -0.46145 Y8 0.30263 0.00000 0.00000 -0.00001 -0.00001 0.30262 Z8 -2.83771 0.00000 0.00000 0.00000 0.00000 -2.83771 X9 -1.26264 0.00000 0.00000 0.00000 0.00000 -1.26265 Y9 -2.39972 0.00000 0.00000 0.00000 0.00000 -2.39972 Z9 -1.06263 0.00000 0.00000 0.00001 0.00001 -1.06262 X10 1.26264 0.00000 0.00000 0.00000 0.00000 1.26265 Y10 2.39972 0.00000 0.00000 0.00000 0.00000 2.39972 Z10 1.06263 0.00000 0.00000 -0.00001 -0.00001 1.06262 X11 0.46145 0.00000 0.00000 0.00001 0.00001 0.46145 Y11 -0.30263 0.00000 0.00000 0.00001 0.00001 -0.30262 Z11 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 X12 3.55496 0.00000 0.00000 0.00000 0.00000 3.55496 Y12 -0.84139 0.00000 0.00000 0.00000 0.00000 -0.84140 Z12 0.28106 0.00000 0.00000 0.00000 0.00000 0.28106 X13 5.66619 0.00000 0.00000 0.00000 0.00000 5.66620 Y13 0.42554 0.00000 0.00000 0.00000 0.00000 0.42553 Z13 -0.25530 0.00000 0.00000 0.00000 0.00000 -0.25529 X14 3.58348 0.00000 0.00000 0.00000 0.00000 3.58348 Y14 -2.90361 0.00000 0.00000 0.00000 0.00000 -2.90362 Z14 0.21935 0.00000 0.00000 -0.00001 -0.00001 0.21934 X15 7.41473 0.00000 0.00000 0.00001 0.00001 7.41474 Y15 -0.53659 0.00000 0.00000 0.00001 0.00001 -0.53658 Z15 -0.74025 0.00000 0.00000 0.00000 0.00000 -0.74025 X16 5.72979 0.00000 0.00000 -0.00001 0.00000 5.72979 Y16 2.48127 0.00000 0.00000 0.00000 0.00000 2.48127 Z16 -0.22122 0.00000 0.00000 0.00001 0.00001 -0.22122 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-1.919922D-11 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-133|Freq|RB3LYP|6-31G(d)|C6H10|PTF11|05-Feb -2014|0||# freq b3lyp/6-31g(d) geom=connectivity int=ultrafine||ptfant ihexopt||0,1|C,-1.881204,0.445246,-0.148731|C,-2.998421,-0.225185,0.13 5097|H,-1.896296,1.536526,-0.116074|H,-3.032075,-1.313031,0.117066|H,- 3.923708,0.283951,0.391725|C,-0.559514,-0.178855,-0.504151|C,0.559514, 0.178855,0.504151|H,-0.244188,0.160147,-1.50165|H,-0.668162,-1.269876, -0.562319|H,0.668162,1.269876,0.562319|H,0.244188,-0.160147,1.50165|C, 1.881204,-0.445246,0.148731|C,2.998421,0.225185,-0.135097|H,1.896296,- 1.536526,0.116074|H,3.923708,-0.283951,-0.391725|H,3.032075,1.313031,- 0.117066||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.6117106|RMSD=4.9 51e-009|RMSF=6.006e-007|ZeroPoint=0.1424916|Thermal=0.1498412|Dipole=0 .,0.,0.|DipoleDeriv=0.208677,0.0207064,-0.0979311,-0.1473419,0.1397841 ,0.0021291,-0.1998518,0.0039592,-0.1387886,-0.1427157,-0.0567735,-0.06 87018,-0.0192096,0.1028889,0.033293,-0.0467621,0.0223936,-0.2807268,0. 004105,-0.0123369,0.0238345,0.0236973,-0.141378,-0.0074134,0.0441248,- 0.0124037,0.096382,0.0476633,0.0328386,0.0235781,-0.0145793,-0.1140854 ,-0.0039137,0.0179628,-0.0139208,0.120279,-0.0926376,0.046152,0.054653 5,0.0671408,0.0075544,-0.0227959,0.0789299,-0.0141662,0.1266054,0.0177 558,0.0076286,0.0151053,0.0658323,0.1219581,-0.0181693,0.0741142,-0.02 38461,0.1714727,0.0177558,0.0076286,0.0151053,0.0658323,0.1219581,-0.0 181693,0.0741142,-0.0238461,0.1714727,-0.0419776,-0.0186405,0.0645631, 0.0204561,0.0368267,0.0544543,0.0434633,0.038945,-0.1261116,-0.0008703 ,-0.0195747,-0.0151017,0.0040042,-0.1535488,-0.037584,-0.0119812,-0.00 0961,0.0308879,-0.0008703,-0.0195747,-0.0151017,0.0040042,-0.1535488,- 0.037584,-0.0119812,-0.000961,0.0308879,-0.0419776,-0.0186405,0.064563 1,0.0204561,0.0368267,0.0544543,0.0434633,0.038945,-0.1261116,0.208677 1,0.0207064,-0.0979311,-0.1473419,0.1397841,0.0021291,-0.1998518,0.003 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IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 0 days 0 hours 3 minutes 56.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 05 21:15:05 2014.