Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2596. 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. 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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 22-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Op timsing the reactants and products\Anti\KL1111_ANTI_2_DFTSTAR_FREQ.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity integral=grid=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; --------- anti2 DFT --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.99815 0.22496 -0.13516 C 1.88107 -0.44545 0.14903 C 0.55958 0.17901 0.50437 C -0.55958 -0.17901 -0.50437 C -1.88107 0.44545 -0.14903 C -2.99815 -0.22496 0.13516 H 3.92343 -0.28401 -0.39229 H 3.03153 1.31282 -0.11708 H 1.89586 -1.53669 0.11641 H 0.24364 -0.15974 1.50169 H 0.66824 1.26996 0.56179 H -0.24364 0.15974 -1.50169 H -0.66824 -1.26996 -0.56179 H -1.89586 1.53669 -0.11641 H -3.92343 0.28401 0.39229 H -3.03153 -1.31282 0.11708 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 2.998146 0.224963 -0.135157 2 6 0 1.881073 -0.445450 0.149034 3 6 0 0.559583 0.179007 0.504369 4 6 0 -0.559583 -0.179007 -0.504369 5 6 0 -1.881073 0.445450 -0.149034 6 6 0 -2.998146 -0.224963 0.135157 7 1 0 3.923428 -0.284008 -0.392288 8 1 0 3.031530 1.312817 -0.117084 9 1 0 1.895863 -1.536689 0.116408 10 1 0 0.243640 -0.159735 1.501686 11 1 0 0.668240 1.269963 0.561788 12 1 0 -0.243640 0.159735 -1.501686 13 1 0 -0.668240 -1.269963 -0.561788 14 1 0 -1.895863 1.536689 -0.116408 15 1 0 -3.923428 0.284008 0.392288 16 1 0 -3.031530 -1.312817 0.117084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333443 0.000000 3 C 2.521447 1.504176 0.000000 4 C 3.599576 2.540616 1.548631 0.000000 5 C 4.884218 3.877666 2.540616 1.504176 0.000000 6 C 6.019221 4.884218 3.599576 2.521447 1.333443 7 H 1.086883 2.119034 3.511955 4.485641 5.855212 8 H 1.088516 2.117988 2.789669 3.907892 4.988689 9 H 2.093258 1.091827 2.209020 2.873653 4.273708 10 H 3.227158 2.143009 1.099640 2.160971 2.757813 11 H 2.646926 2.141021 1.097856 2.178016 2.772018 12 H 3.518641 2.757813 2.160971 1.099640 2.143009 13 H 3.982362 2.772018 2.178016 1.097856 2.141021 14 H 5.066784 4.273708 2.873653 2.209020 1.091827 15 H 6.941892 5.855212 4.485641 3.511955 2.119034 16 H 6.227791 4.988689 3.907892 2.789669 2.117988 6 7 8 9 10 6 C 0.000000 7 H 6.941892 0.000000 8 H 6.227791 1.849613 0.000000 9 H 5.066784 2.437007 3.076352 0.000000 10 H 3.518641 4.140461 3.544172 2.558288 0.000000 11 H 3.982362 3.731131 2.459236 3.095596 1.762875 12 H 3.227158 4.334989 3.738109 3.173887 3.059370 13 H 2.646926 4.699389 4.533962 2.665655 2.514370 14 H 2.093258 6.103703 4.932476 4.886414 3.173887 15 H 1.086883 7.906412 7.049067 6.103703 4.334989 16 H 1.088516 7.049067 6.611315 4.932476 3.738109 11 12 13 14 15 11 H 0.000000 12 H 2.514370 0.000000 13 H 3.082179 1.762875 0.000000 14 H 2.665655 2.558288 3.095596 0.000000 15 H 4.699389 4.140461 3.731131 2.437007 0.000000 16 H 4.533962 3.544172 2.459236 3.076352 1.849613 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 2.998146 0.224963 -0.135157 2 6 0 1.881073 -0.445450 0.149034 3 6 0 0.559583 0.179007 0.504369 4 6 0 -0.559583 -0.179007 -0.504369 5 6 0 -1.881073 0.445450 -0.149034 6 6 0 -2.998146 -0.224963 0.135157 7 1 0 3.923428 -0.284008 -0.392288 8 1 0 3.031530 1.312817 -0.117084 9 1 0 1.895863 -1.536689 0.116408 10 1 0 0.243640 -0.159735 1.501686 11 1 0 0.668240 1.269963 0.561788 12 1 0 -0.243640 0.159735 -1.501686 13 1 0 -0.668240 -1.269963 -0.561788 14 1 0 -1.895863 1.536689 -0.116408 15 1 0 -3.923428 0.284008 0.392288 16 1 0 -3.031530 -1.312817 0.117084 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2722283 1.3349006 1.3145067 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 211.4881428936 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) (AU) (AG) (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) = -234.611710419 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= 1.22D+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. 17 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= 7.80D-11 9.49D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.23D-13 5.77D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 157 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 -- -10.18735 -10.18721 -10.18697 -10.18693 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80861 -0.76795 -0.70910 -0.63050 Alpha occ. eigenvalues -- -0.55583 -0.54728 -0.47486 -0.45811 -0.43914 Alpha occ. eigenvalues -- -0.40103 -0.39954 -0.38010 -0.35061 -0.33835 Alpha occ. eigenvalues -- -0.32902 -0.25911 -0.24663 Alpha virt. eigenvalues -- 0.01994 0.02743 0.10996 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14703 0.15084 0.15802 0.18784 0.18828 Alpha virt. eigenvalues -- 0.19144 0.20591 0.24344 0.29684 0.31250 Alpha virt. eigenvalues -- 0.37522 0.37743 0.48793 0.51649 0.53034 Alpha virt. eigenvalues -- 0.53183 0.54844 0.58041 0.60557 0.60758 Alpha virt. eigenvalues -- 0.65083 0.66974 0.67852 0.68785 0.70362 Alpha virt. eigenvalues -- 0.74653 0.76291 0.79367 0.83504 0.84899 Alpha virt. eigenvalues -- 0.86691 0.87557 0.90054 0.90137 0.93158 Alpha virt. eigenvalues -- 0.93343 0.95927 0.96574 0.99385 1.10446 Alpha virt. eigenvalues -- 1.17507 1.18916 1.30461 1.30961 1.33677 Alpha virt. eigenvalues -- 1.37827 1.47333 1.48769 1.60929 1.62172 Alpha virt. eigenvalues -- 1.67725 1.71134 1.75444 1.85518 1.90217 Alpha virt. eigenvalues -- 1.91170 1.94115 1.98940 1.99916 2.01718 Alpha virt. eigenvalues -- 2.08920 2.13623 2.20147 2.23359 2.25370 Alpha virt. eigenvalues -- 2.34900 2.35759 2.41834 2.46351 2.51937 Alpha virt. eigenvalues -- 2.59865 2.61712 2.78461 2.78818 2.85130 Alpha virt. eigenvalues -- 2.93625 4.10566 4.12836 4.18603 4.32157 Alpha virt. eigenvalues -- 4.39386 4.51474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007076 0.685023 -0.032345 -0.001601 -0.000045 -0.000001 2 C 0.685023 4.770208 0.388370 -0.041044 0.003959 -0.000045 3 C -0.032345 0.388370 5.054691 0.351856 -0.041044 -0.001601 4 C -0.001601 -0.041044 0.351856 5.054691 0.388370 -0.032345 5 C -0.000045 0.003959 -0.041044 0.388370 4.770208 0.685023 6 C -0.000001 -0.000045 -0.001601 -0.032345 0.685023 5.007076 7 H 0.365375 -0.024699 0.004904 -0.000103 0.000002 0.000000 8 H 0.368712 -0.035268 -0.012420 0.000191 -0.000008 0.000000 9 H -0.047496 0.367113 -0.056910 -0.002111 0.000030 0.000000 10 H 0.000819 -0.032371 0.363104 -0.043993 0.000508 0.001653 11 H -0.006776 -0.037933 0.367808 -0.038439 -0.002062 0.000083 12 H 0.001653 0.000508 -0.043993 0.363104 -0.032371 0.000819 13 H 0.000083 -0.002062 -0.038439 0.367808 -0.037933 -0.006776 14 H 0.000000 0.000030 -0.002111 -0.056910 0.367113 -0.047496 15 H 0.000000 0.000002 -0.000103 0.004904 -0.024699 0.365375 16 H 0.000000 -0.000008 0.000191 -0.012420 -0.035268 0.368712 7 8 9 10 11 12 1 C 0.365375 0.368712 -0.047496 0.000819 -0.006776 0.001653 2 C -0.024699 -0.035268 0.367113 -0.032371 -0.037933 0.000508 3 C 0.004904 -0.012420 -0.056910 0.363104 0.367808 -0.043993 4 C -0.000103 0.000191 -0.002111 -0.043993 -0.038439 0.363104 5 C 0.000002 -0.000008 0.000030 0.000508 -0.002062 -0.032371 6 C 0.000000 0.000000 0.000000 0.001653 0.000083 0.000819 7 H 0.568438 -0.043775 -0.008197 -0.000207 0.000054 -0.000051 8 H -0.043775 0.574913 0.006121 0.000154 0.007093 0.000066 9 H -0.008197 0.006121 0.610149 -0.001952 0.005400 -0.000168 10 H -0.000207 0.000154 -0.001952 0.596181 -0.035469 0.006296 11 H 0.000054 0.007093 0.005400 -0.035469 0.597625 -0.004585 12 H -0.000051 0.000066 -0.000168 0.006296 -0.004585 0.596181 13 H 0.000005 0.000020 0.004043 -0.004585 0.005347 -0.035469 14 H 0.000000 0.000000 0.000006 -0.000168 0.004043 -0.001952 15 H 0.000000 0.000000 0.000000 -0.000051 0.000005 -0.000207 16 H 0.000000 0.000000 0.000000 0.000066 0.000020 0.000154 13 14 15 16 1 C 0.000083 0.000000 0.000000 0.000000 2 C -0.002062 0.000030 0.000002 -0.000008 3 C -0.038439 -0.002111 -0.000103 0.000191 4 C 0.367808 -0.056910 0.004904 -0.012420 5 C -0.037933 0.367113 -0.024699 -0.035268 6 C -0.006776 -0.047496 0.365375 0.368712 7 H 0.000005 0.000000 0.000000 0.000000 8 H 0.000020 0.000000 0.000000 0.000000 9 H 0.004043 0.000006 0.000000 0.000000 10 H -0.004585 -0.000168 -0.000051 0.000066 11 H 0.005347 0.004043 0.000005 0.000020 12 H -0.035469 -0.001952 -0.000207 0.000154 13 H 0.597625 0.005400 0.000054 0.007093 14 H 0.005400 0.610149 -0.008197 0.006121 15 H 0.000054 -0.008197 0.568438 -0.043775 16 H 0.007093 0.006121 -0.043775 0.574913 Mulliken charges: 1 1 C -0.340479 2 C -0.041783 3 C -0.301959 4 C -0.301959 5 C -0.041783 6 C -0.340479 7 H 0.138253 8 H 0.134200 9 H 0.123970 10 H 0.150013 11 H 0.137785 12 H 0.150013 13 H 0.137785 14 H 0.123970 15 H 0.138253 16 H 0.134200 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.068026 2 C 0.082187 3 C -0.014161 4 C -0.014161 5 C 0.082187 6 C -0.068026 APT charges: 1 1 C -0.106858 2 C 0.069876 3 C 0.103602 4 C 0.103602 5 C 0.069876 6 C -0.106858 7 H 0.013866 8 H 0.017929 9 H -0.013580 10 H -0.043692 11 H -0.041144 12 H -0.043692 13 H -0.041144 14 H -0.013580 15 H 0.013866 16 H 0.017929 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075063 2 C 0.056296 3 C 0.018767 4 C 0.018767 5 C 0.056296 6 C -0.075063 Electronic spatial extent (au): = 926.1887 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= -38.3830 YY= -35.7636 ZZ= -40.5722 XY= -0.0848 XZ= -1.1521 YZ= -0.1028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1434 YY= 2.4760 ZZ= -2.3326 XY= -0.0848 XZ= -1.1521 YZ= -0.1028 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= -1038.2892 YYYY= -100.1706 ZZZZ= -84.1956 XXXY= -8.1743 XXXZ= -27.9226 YYYX= -0.5136 YYYZ= -0.9699 ZZZX= 0.2431 ZZZY= -2.0583 XXYY= -187.2734 XXZZ= -215.7642 YYZZ= -33.3412 XXYZ= 1.7431 YYXZ= -0.3351 ZZXY= -0.8871 N-N= 2.114881428936D+02 E-N=-9.649432619667D+02 KE= 2.322233582542D+02 Symmetry AG KE= 1.176802027163D+02 Symmetry AU KE= 1.145431555379D+02 Exact polarizability: 93.132 8.573 58.940 -9.522 -1.154 37.807 Approx polarizability: 117.173 19.626 87.953 -15.905 -4.350 53.966 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 --- -11.4908 -3.3437 -1.5715 0.0007 0.0009 0.0010 Low frequencies --- 73.1085 80.3350 120.8830 Diagonal vibrational polarizability: 1.5882154 0.9621243 3.7795762 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 -- 73.1085 80.3350 120.8825 Red. masses -- 2.6935 2.6922 2.4752 Frc consts -- 0.0085 0.0102 0.0213 IR Inten -- 0.0164 0.1207 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.21 -0.05 0.18 -0.02 -0.13 0.02 -0.10 2 6 -0.02 0.00 -0.10 0.05 0.00 -0.04 -0.03 -0.04 0.13 3 6 -0.04 -0.02 -0.12 -0.01 -0.18 0.06 -0.06 -0.09 0.10 4 6 -0.04 -0.02 -0.12 -0.01 -0.18 0.06 0.06 0.09 -0.10 5 6 -0.02 0.00 -0.10 0.05 0.00 -0.04 0.03 0.04 -0.13 6 6 0.05 0.02 0.21 -0.05 0.18 -0.02 0.13 -0.02 0.10 7 1 0.07 0.03 0.25 0.01 0.33 -0.11 -0.11 0.07 -0.12 8 1 0.09 0.01 0.45 -0.19 0.18 0.09 -0.23 0.03 -0.26 9 1 -0.06 0.01 -0.33 0.19 0.01 -0.15 0.06 -0.04 0.28 10 1 -0.04 -0.04 -0.13 0.06 -0.30 0.04 -0.19 -0.25 0.00 11 1 -0.05 -0.02 -0.10 -0.11 -0.18 0.16 -0.06 -0.10 0.29 12 1 -0.04 -0.04 -0.13 0.06 -0.30 0.04 0.19 0.25 0.00 13 1 -0.05 -0.02 -0.10 -0.11 -0.18 0.16 0.06 0.10 -0.29 14 1 -0.06 0.01 -0.33 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 0.09 0.01 0.45 -0.19 0.18 0.09 0.23 -0.03 0.26 4 5 6 AU AG AG Frequencies -- 220.2577 348.8814 394.7356 Red. masses -- 1.7693 2.4935 1.9830 Frc consts -- 0.0506 0.1788 0.1820 IR Inten -- 0.1586 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.03 0.16 0.01 -0.02 0.08 -0.05 -0.04 2 6 0.04 -0.02 0.10 0.17 -0.01 0.04 -0.02 0.15 0.02 3 6 -0.02 -0.04 -0.13 0.07 -0.08 -0.01 -0.06 0.03 0.08 4 6 -0.02 -0.04 -0.13 -0.07 0.08 0.01 0.06 -0.03 -0.08 5 6 0.04 -0.02 0.10 -0.17 0.01 -0.04 0.02 -0.15 -0.02 6 6 -0.01 0.04 0.03 -0.16 -0.01 0.02 -0.08 0.05 0.04 7 1 0.08 0.10 0.27 0.21 -0.01 0.18 -0.08 -0.29 -0.15 8 1 -0.17 0.05 -0.27 0.11 0.01 -0.28 0.38 -0.06 0.01 9 1 0.17 -0.03 0.41 0.30 -0.02 0.29 -0.12 0.15 -0.09 10 1 -0.10 0.05 -0.13 0.11 -0.22 -0.04 -0.09 -0.17 0.00 11 1 -0.03 -0.03 -0.21 0.06 -0.09 0.15 -0.23 0.04 0.24 12 1 -0.10 0.05 -0.13 -0.11 0.22 0.04 0.09 0.17 0.00 13 1 -0.03 -0.03 -0.21 -0.06 0.09 -0.15 0.23 -0.04 -0.24 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 -- 462.2923 625.7526 669.4788 Red. masses -- 1.9614 1.5563 1.4827 Frc consts -- 0.2470 0.3590 0.3916 IR Inten -- 2.9038 0.0000 19.9898 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.03 -0.02 0.03 0.01 -0.03 0.01 0.01 -0.02 2 6 0.00 0.13 0.01 0.08 -0.04 0.11 0.04 0.01 0.12 3 6 -0.10 -0.06 0.00 0.03 0.01 0.04 -0.03 -0.03 -0.05 4 6 -0.10 -0.06 0.00 -0.03 -0.01 -0.04 -0.03 -0.03 -0.05 5 6 0.00 0.13 0.01 -0.08 0.04 -0.11 0.04 0.01 0.12 6 6 0.10 -0.03 -0.02 -0.03 -0.01 0.03 0.01 0.01 -0.02 7 1 0.00 -0.26 0.10 -0.05 0.09 -0.49 -0.13 -0.02 -0.47 8 1 0.33 -0.03 -0.18 0.06 0.01 0.31 0.14 0.00 0.28 9 1 0.03 0.13 0.10 0.03 -0.03 -0.23 -0.01 0.02 -0.21 10 1 -0.06 -0.27 -0.05 -0.09 0.18 0.06 -0.18 0.13 -0.04 11 1 -0.30 -0.05 0.18 0.11 0.01 -0.11 -0.06 -0.02 -0.20 12 1 -0.06 -0.27 -0.05 0.09 -0.18 -0.06 -0.18 0.13 -0.04 13 1 -0.30 -0.05 0.18 -0.11 -0.01 0.11 -0.06 -0.02 -0.20 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 0.10 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 -- 788.0753 938.4324 938.6189 Red. masses -- 1.2183 2.0190 1.3484 Frc consts -- 0.4458 1.0476 0.6999 IR Inten -- 4.0709 10.8687 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.11 0.03 -0.02 -0.01 -0.01 -0.11 2 6 -0.01 0.01 -0.04 -0.06 0.06 0.04 0.02 -0.01 0.02 3 6 -0.04 -0.05 0.05 0.13 -0.06 -0.04 -0.01 0.03 0.02 4 6 -0.04 -0.05 0.05 0.13 -0.06 -0.04 0.01 -0.03 -0.02 5 6 -0.01 0.01 -0.04 -0.06 0.06 0.04 -0.02 0.01 -0.02 6 6 0.02 0.01 0.00 -0.11 0.03 -0.02 0.01 0.01 0.11 7 1 0.01 -0.06 0.10 -0.25 -0.35 0.26 0.20 0.09 0.46 8 1 0.10 0.01 -0.05 0.32 0.01 0.15 0.02 -0.02 0.46 9 1 0.09 0.01 0.00 0.04 0.07 -0.02 -0.06 -0.01 0.00 10 1 0.16 0.39 0.26 0.15 -0.07 -0.04 -0.02 0.00 0.01 11 1 -0.05 -0.02 -0.46 0.17 -0.07 -0.04 -0.05 0.03 0.04 12 1 0.16 0.39 0.26 0.15 -0.07 -0.04 0.02 0.00 -0.01 13 1 -0.05 -0.02 -0.46 0.17 -0.07 -0.04 0.05 -0.03 -0.04 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 0.15 -0.02 0.02 -0.46 13 14 15 AU AG AG Frequencies -- 940.1200 941.8297 1002.3899 Red. masses -- 1.4148 1.4231 1.8533 Frc consts -- 0.7367 0.7437 1.0972 IR Inten -- 62.8399 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.12 -0.06 0.05 -0.02 0.06 0.01 0.00 2 6 -0.03 0.02 -0.03 -0.02 0.02 0.03 0.02 -0.04 -0.06 3 6 0.04 -0.02 -0.01 0.00 -0.10 -0.04 -0.15 -0.03 0.08 4 6 0.04 -0.02 -0.01 0.00 0.10 0.04 0.15 0.03 -0.08 5 6 -0.03 0.02 -0.03 0.02 -0.02 -0.03 -0.02 0.04 0.06 6 6 0.00 0.01 0.12 0.06 -0.05 0.02 -0.06 -0.01 0.00 7 1 -0.22 -0.10 -0.44 -0.21 -0.32 0.17 0.14 0.07 0.15 8 1 -0.03 0.02 -0.47 0.38 0.03 0.07 -0.02 0.02 -0.24 9 1 0.02 0.02 0.01 0.23 0.03 -0.07 0.14 -0.04 -0.21 10 1 0.07 -0.02 -0.01 -0.04 0.10 0.01 -0.38 0.30 0.11 11 1 0.06 -0.02 -0.02 0.19 -0.10 -0.19 -0.03 -0.02 -0.22 12 1 0.07 -0.02 -0.01 0.04 -0.10 -0.01 0.38 -0.30 -0.11 13 1 0.06 -0.02 -0.02 -0.19 0.10 0.19 0.03 0.02 0.22 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 -0.07 -0.15 16 1 -0.03 0.02 -0.47 -0.38 -0.03 -0.07 0.02 -0.02 0.24 16 17 18 AG AU AG Frequencies -- 1032.9145 1035.8078 1042.6547 Red. masses -- 2.5297 1.0883 1.3094 Frc consts -- 1.5902 0.6880 0.8387 IR Inten -- 0.0000 19.6115 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.00 0.01 -0.01 0.01 0.00 0.01 2 6 -0.02 0.01 -0.02 0.02 -0.02 0.05 -0.02 -0.01 -0.09 3 6 0.15 0.05 0.21 -0.01 0.00 0.01 0.00 0.00 0.07 4 6 -0.15 -0.05 -0.21 -0.01 0.00 0.01 0.00 0.00 -0.07 5 6 0.02 -0.01 0.02 0.02 -0.02 0.05 0.02 0.01 0.09 6 6 0.03 -0.02 -0.01 0.00 0.01 -0.01 -0.01 0.00 -0.01 7 1 -0.03 -0.11 0.25 0.03 -0.05 0.24 -0.05 0.00 -0.18 8 1 0.03 0.02 -0.26 -0.01 0.02 -0.34 0.10 0.00 0.28 9 1 -0.03 0.01 -0.21 -0.05 0.00 -0.54 0.20 -0.02 0.55 10 1 0.15 0.16 0.24 -0.11 0.05 -0.01 -0.04 0.09 0.08 11 1 0.35 0.04 0.11 0.08 -0.01 0.03 0.04 0.01 -0.06 12 1 -0.15 -0.16 -0.24 -0.11 0.05 -0.01 0.04 -0.09 -0.08 13 1 -0.35 -0.04 -0.11 0.08 -0.01 0.03 -0.04 -0.01 0.06 14 1 0.03 -0.01 0.21 -0.05 0.00 -0.54 -0.20 0.02 -0.55 15 1 0.03 0.11 -0.25 0.03 -0.05 0.24 0.05 0.00 0.18 16 1 -0.03 -0.02 0.26 -0.01 0.02 -0.34 -0.10 0.00 -0.28 19 20 21 AU AG AU Frequencies -- 1068.0681 1203.3675 1251.0409 Red. masses -- 1.3452 2.0955 1.4148 Frc consts -- 0.9041 1.7879 1.3047 IR Inten -- 9.6030 0.0000 0.6546 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.01 0.05 -0.05 -0.01 -0.04 0.03 0.01 2 6 -0.02 0.07 0.04 -0.06 0.13 0.02 0.06 -0.08 0.01 3 6 0.06 -0.03 -0.02 0.02 -0.15 0.01 -0.03 0.07 -0.02 4 6 0.06 -0.03 -0.02 -0.02 0.15 -0.01 -0.03 0.07 -0.02 5 6 -0.02 0.07 0.04 0.06 -0.13 -0.02 0.06 -0.08 0.01 6 6 0.01 -0.05 -0.01 -0.05 0.05 0.01 -0.04 0.03 0.01 7 1 0.13 0.17 0.01 0.18 0.21 -0.04 -0.13 -0.14 0.00 8 1 -0.29 -0.04 -0.01 -0.26 -0.04 0.07 0.14 0.02 -0.02 9 1 -0.40 0.07 -0.09 -0.29 0.12 0.07 0.07 -0.08 -0.07 10 1 0.30 -0.06 0.04 0.07 0.14 0.12 0.44 -0.11 0.07 11 1 -0.27 0.00 -0.12 0.24 -0.15 -0.27 -0.43 0.11 0.04 12 1 0.30 -0.06 0.04 -0.07 -0.14 -0.12 0.44 -0.11 0.07 13 1 -0.27 0.00 -0.12 -0.24 0.15 0.27 -0.43 0.11 0.04 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 -- 1288.8123 1323.5332 1338.9478 Red. masses -- 1.2801 1.1068 1.2600 Frc consts -- 1.2527 1.1424 1.3309 IR Inten -- 6.3838 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 -0.02 -0.03 0.00 -0.01 -0.07 0.00 2 6 0.02 -0.03 -0.04 0.02 0.01 0.01 -0.02 0.06 0.00 3 6 0.08 0.00 0.04 -0.03 -0.02 0.03 0.01 0.04 -0.02 4 6 0.08 0.00 0.04 0.03 0.02 -0.03 -0.01 -0.04 0.02 5 6 0.02 -0.03 -0.04 -0.02 -0.01 -0.01 0.02 -0.06 0.00 6 6 -0.01 0.03 0.01 0.02 0.03 0.00 0.01 0.07 0.00 7 1 -0.05 -0.08 0.06 -0.04 -0.06 0.00 0.03 0.02 -0.01 8 1 0.06 0.02 -0.04 -0.14 -0.03 0.04 -0.25 -0.06 0.07 9 1 -0.18 -0.03 0.07 0.26 0.02 -0.10 0.53 0.08 -0.13 10 1 -0.45 0.04 -0.11 0.45 0.02 0.20 -0.17 -0.03 -0.10 11 1 -0.44 0.06 -0.13 -0.36 0.02 -0.16 0.23 0.01 0.14 12 1 -0.45 0.04 -0.11 -0.45 -0.02 -0.20 0.17 0.03 0.10 13 1 -0.44 0.06 -0.13 0.36 -0.02 0.16 -0.23 -0.01 -0.14 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 -- 1342.9863 1383.3414 1473.8334 Red. masses -- 1.2417 1.4062 1.1799 Frc consts -- 1.3195 1.5855 1.5101 IR Inten -- 1.4043 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.01 0.01 0.01 0.00 -0.01 -0.02 0.00 2 6 0.01 0.06 -0.01 -0.01 -0.02 0.02 -0.07 -0.01 0.02 3 6 0.03 0.02 0.01 -0.12 0.03 -0.02 0.03 0.01 0.01 4 6 0.03 0.02 0.01 0.12 -0.03 0.02 -0.03 -0.01 -0.01 5 6 0.01 0.06 -0.01 0.01 0.02 -0.02 0.07 0.01 -0.02 6 6 -0.03 -0.07 0.01 -0.01 -0.01 0.00 0.01 0.02 0.00 7 1 -0.03 -0.06 0.02 0.06 0.11 -0.04 0.22 0.41 -0.05 8 1 -0.30 -0.07 0.07 0.14 0.01 -0.01 0.39 -0.02 -0.11 9 1 0.55 0.07 -0.15 0.00 -0.02 0.01 0.17 -0.01 -0.06 10 1 -0.07 0.01 -0.03 0.42 0.00 0.14 0.01 -0.17 -0.06 11 1 -0.20 0.05 -0.02 0.45 -0.03 0.21 -0.09 0.02 -0.19 12 1 -0.07 0.01 -0.03 -0.42 0.00 -0.14 -0.01 0.17 0.06 13 1 -0.20 0.05 -0.02 -0.45 0.03 -0.21 0.09 -0.02 0.19 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 -- 1476.4411 1508.7197 1523.2012 Red. masses -- 1.1821 1.1111 1.1071 Frc consts -- 1.5182 1.4901 1.5134 IR Inten -- 1.4963 0.0000 5.6335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 2 6 -0.07 -0.01 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 3 6 0.03 0.01 0.01 0.03 -0.04 -0.04 0.02 -0.04 -0.05 4 6 0.03 0.01 0.01 -0.03 0.04 0.04 0.02 -0.04 -0.05 5 6 -0.07 -0.01 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 6 6 -0.02 -0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 7 1 0.23 0.43 -0.05 0.07 0.13 -0.02 0.04 0.08 -0.01 8 1 0.41 -0.02 -0.11 0.12 -0.01 -0.02 0.08 -0.01 -0.01 9 1 0.20 -0.01 -0.06 0.05 0.00 0.00 0.02 0.00 0.02 10 1 0.01 -0.11 -0.04 -0.02 0.46 0.13 0.00 0.47 0.13 11 1 -0.08 0.02 -0.11 -0.20 -0.03 0.44 -0.16 -0.03 0.46 12 1 0.01 -0.11 -0.04 0.02 -0.46 -0.13 0.00 0.47 0.13 13 1 -0.08 0.02 -0.11 0.20 0.03 -0.44 -0.16 -0.03 0.46 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 -- 1731.4075 1734.6436 3021.9556 Red. masses -- 4.4503 4.5004 1.0618 Frc consts -- 7.8603 7.9785 5.7129 IR Inten -- 0.0000 18.1402 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.12 -0.06 -0.22 -0.12 0.06 0.00 0.00 0.00 2 6 -0.26 -0.11 0.07 0.27 0.11 -0.07 0.00 0.00 0.00 3 6 0.04 0.01 -0.01 -0.05 -0.01 0.01 0.01 -0.01 -0.05 4 6 -0.04 -0.01 0.01 -0.05 -0.01 0.01 -0.01 0.01 0.05 5 6 0.26 0.11 -0.07 0.27 0.11 -0.07 0.00 0.00 0.00 6 6 -0.22 -0.12 0.06 -0.22 -0.12 0.06 0.00 0.00 0.00 7 1 0.02 -0.32 -0.02 -0.03 0.32 0.02 0.00 0.00 0.00 8 1 -0.31 0.17 0.09 0.30 -0.17 -0.08 0.00 -0.01 0.00 9 1 0.25 -0.13 -0.07 -0.26 0.12 0.07 0.00 0.02 0.00 10 1 0.10 -0.03 0.00 -0.07 0.03 0.01 -0.18 -0.20 0.56 11 1 -0.11 0.01 0.02 0.13 -0.02 -0.02 0.04 0.32 0.00 12 1 -0.10 0.03 0.00 -0.07 0.03 0.01 0.18 0.20 -0.56 13 1 0.11 -0.01 -0.02 0.13 -0.02 -0.02 -0.04 -0.32 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 -- 3031.5065 3060.7934 3080.7795 Red. masses -- 1.0612 1.0984 1.1026 Frc consts -- 5.7461 6.0628 6.1658 IR Inten -- 53.4691 0.0000 35.5140 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 -0.01 0.02 0.05 -0.01 -0.06 0.02 -0.01 -0.06 0.03 4 6 -0.01 0.02 0.05 0.01 0.06 -0.02 -0.01 -0.06 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 10 1 0.17 0.19 -0.53 0.09 0.09 -0.28 0.11 0.11 -0.34 11 1 -0.04 -0.38 -0.01 0.06 0.63 0.03 0.06 0.58 0.03 12 1 0.17 0.19 -0.53 -0.09 -0.09 0.28 0.11 0.11 -0.34 13 1 -0.04 -0.38 -0.01 -0.06 -0.63 -0.03 0.06 0.58 0.03 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 -- 3135.2950 3136.3993 3154.6784 Red. masses -- 1.0833 1.0833 1.0664 Frc consts -- 6.2741 6.2785 6.2527 IR Inten -- 0.0000 56.3505 14.6355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 0.01 2 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 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 0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 6 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 0.01 7 1 0.14 -0.08 -0.04 0.14 -0.08 -0.04 0.34 -0.20 -0.10 8 1 0.00 0.10 0.00 0.00 0.09 0.00 0.01 0.55 0.01 9 1 -0.01 0.67 0.02 -0.01 0.67 0.02 0.00 -0.17 0.00 10 1 0.01 0.01 -0.03 0.02 0.01 -0.05 -0.01 0.00 0.01 11 1 0.00 0.04 0.00 0.01 0.10 0.01 0.00 -0.01 0.00 12 1 -0.01 -0.01 0.03 0.02 0.01 -0.05 -0.01 0.00 0.01 13 1 0.00 -0.04 0.00 0.01 0.10 0.01 0.00 -0.01 0.00 14 1 0.01 -0.67 -0.02 -0.01 0.67 0.02 0.00 -0.17 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 -0.10 0.00 0.00 0.09 0.00 0.01 0.55 0.01 40 41 42 AG AG AU Frequencies -- 3154.9369 3232.8751 3232.9031 Red. masses -- 1.0666 1.1155 1.1155 Frc consts -- 6.2552 6.8692 6.8695 IR Inten -- 0.0000 0.0000 45.5085 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.01 -0.04 0.06 0.01 -0.04 0.06 0.01 2 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 6 -0.03 -0.03 0.01 0.04 -0.06 -0.01 -0.04 0.06 0.01 7 1 -0.34 0.20 0.10 0.47 -0.26 -0.13 0.47 -0.26 -0.13 8 1 -0.01 -0.55 -0.01 -0.02 -0.43 -0.01 -0.02 -0.43 -0.01 9 1 0.00 0.17 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 10 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 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 -0.10 -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 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 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 -- 110.909281351.966781372.94183 X 0.99999 -0.00038 -0.00536 Y 0.00005 0.99819 -0.06012 Z 0.00537 0.06012 0.99818 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78094 0.06407 0.06309 Rotational constants (GHZ): 16.27223 1.33490 1.31451 Zero-point vibrational energy 374114.3 (Joules/Mol) 89.41547 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.19 115.58 173.92 316.90 501.96 (Kelvin) 567.94 665.13 900.32 963.23 1133.86 1350.19 1350.46 1352.62 1355.08 1442.21 1486.13 1490.29 1500.15 1536.71 1731.38 1799.97 1854.31 1904.27 1926.44 1932.26 1990.32 2120.51 2124.27 2170.71 2191.54 2491.11 2495.76 4347.91 4361.66 4403.79 4432.55 4510.98 4512.57 4538.87 4539.24 4651.38 4651.42 Zero-point correction= 0.142493 (Hartree/Particle) Thermal correction to Energy= 0.149844 Thermal correction to Enthalpy= 0.150788 Thermal correction to Gibbs Free Energy= 0.110896 Sum of electronic and zero-point Energies= -234.469218 Sum of electronic and thermal Energies= -234.461866 Sum of electronic and thermal Enthalpies= -234.460922 Sum of electronic and thermal Free Energies= -234.500814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.029 25.461 83.960 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.251 19.500 18.007 Vibration 1 0.599 1.967 4.068 Vibration 2 0.600 1.963 3.883 Vibration 3 0.609 1.932 3.086 Vibration 4 0.647 1.810 1.957 Vibration 5 0.726 1.578 1.171 Vibration 6 0.762 1.481 0.982 Vibration 7 0.820 1.334 0.759 Q Log10(Q) Ln(Q) Total Bot 0.980483D-51 -51.008560 -117.451550 Total V=0 0.341475D+15 14.533359 33.464296 Vib (Bot) 0.206540D-63 -63.684997 -146.640124 Vib (Bot) 1 0.281984D+01 0.450224 1.036679 Vib (Bot) 2 0.256343D+01 0.408821 0.941345 Vib (Bot) 3 0.169020D+01 0.227938 0.524847 Vib (Bot) 4 0.897959D+00 -0.046743 -0.107631 Vib (Bot) 5 0.529215D+00 -0.276368 -0.636360 Vib (Bot) 6 0.453267D+00 -0.343646 -0.791275 Vib (Bot) 7 0.367225D+00 -0.435068 -1.001781 Vib (V=0) 0.719321D+02 1.856922 4.275722 Vib (V=0) 1 0.336382D+01 0.526833 1.213078 Vib (V=0) 2 0.311173D+01 0.493003 1.135180 Vib (V=0) 3 0.226261D+01 0.354609 0.816517 Vib (V=0) 4 0.152778D+01 0.184061 0.423815 Vib (V=0) 5 0.122806D+01 0.089219 0.205434 Vib (V=0) 6 0.117487D+01 0.069990 0.161158 Vib (V=0) 7 0.112037D+01 0.049360 0.113656 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162420D+06 5.210639 11.997941 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067860 0.000013603 -0.000025547 2 6 -0.000053663 0.000010045 0.000018497 3 6 -0.000172617 -0.000106416 -0.000184280 4 6 0.000172617 0.000106416 0.000184280 5 6 0.000053663 -0.000010045 -0.000018497 6 6 -0.000067860 -0.000013603 0.000025547 7 1 -0.000021063 0.000009679 0.000018414 8 1 0.000018206 -0.000000198 -0.000007242 9 1 0.000016399 -0.000027333 0.000001869 10 1 0.000024865 0.000011332 0.000045205 11 1 0.000012676 0.000051867 0.000041431 12 1 -0.000024865 -0.000011332 -0.000045205 13 1 -0.000012676 -0.000051867 -0.000041431 14 1 -0.000016399 0.000027333 -0.000001869 15 1 0.000021063 -0.000009679 -0.000018414 16 1 -0.000018206 0.000000198 0.000007242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184280 RMS 0.000062411 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 0.00134 0.00353 0.01124 Eigenvalues --- 0.01253 0.01452 0.02848 0.02994 0.03446 Eigenvalues --- 0.04586 0.04839 0.06023 0.06192 0.06662 Eigenvalues --- 0.07625 0.08232 0.08784 0.08862 0.11711 Eigenvalues --- 0.13024 0.14215 0.15229 0.17124 0.17253 Eigenvalues --- 0.20254 0.21388 0.24099 0.30959 0.43206 Eigenvalues --- 0.50988 0.58320 0.58541 0.69677 0.74513 Eigenvalues --- 0.81608 0.82353 0.84131 0.95149 0.96745 Eigenvalues --- 1.48174 1.48194 Angle between quadratic step and forces= 72.51 degrees. ClnCor: largest displacement from symmetrization is 1.62D-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 0.000005 0.000015 0.000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.66567 0.00007 0.00000 0.00054 0.00054 5.66621 Y1 0.42512 0.00001 0.00000 0.00006 0.00012 0.42524 Z1 -0.25541 -0.00003 0.00000 0.00002 -0.00007 -0.25548 X2 3.55471 -0.00005 0.00000 0.00021 0.00022 3.55493 Y2 -0.84178 0.00001 0.00000 0.00026 0.00029 -0.84149 Z2 0.28163 0.00002 0.00000 -0.00040 -0.00045 0.28118 X3 1.05746 -0.00017 0.00000 -0.00011 -0.00010 1.05736 Y3 0.33827 -0.00011 0.00000 -0.00014 -0.00013 0.33815 Z3 0.95312 -0.00018 0.00000 -0.00049 -0.00051 0.95261 X4 -1.05746 0.00017 0.00000 0.00011 0.00010 -1.05736 Y4 -0.33827 0.00011 0.00000 0.00014 0.00013 -0.33815 Z4 -0.95312 0.00018 0.00000 0.00049 0.00051 -0.95261 X5 -3.55471 0.00005 0.00000 -0.00021 -0.00022 -3.55493 Y5 0.84178 -0.00001 0.00000 -0.00026 -0.00029 0.84149 Z5 -0.28163 -0.00002 0.00000 0.00040 0.00045 -0.28118 X6 -5.66567 -0.00007 0.00000 -0.00054 -0.00054 -5.66621 Y6 -0.42512 -0.00001 0.00000 -0.00006 -0.00012 -0.42524 Z6 0.25541 0.00003 0.00000 -0.00002 0.00007 0.25548 X7 7.41420 -0.00002 0.00000 0.00051 0.00050 7.41471 Y7 -0.53670 0.00001 0.00000 -0.00043 -0.00036 -0.53706 Z7 -0.74132 0.00002 0.00000 0.00118 0.00107 -0.74025 X8 5.72876 0.00002 0.00000 0.00115 0.00113 5.72989 Y8 2.48086 0.00000 0.00000 0.00005 0.00011 2.48097 Z8 -0.22126 -0.00001 0.00000 -0.00051 -0.00059 -0.22185 X9 3.58266 0.00002 0.00000 0.00066 0.00069 3.58336 Y9 -2.90392 -0.00003 0.00000 0.00016 0.00020 -2.90372 Z9 0.21998 0.00000 0.00000 0.00000 -0.00006 0.21992 X10 0.46041 0.00002 0.00000 0.00103 0.00107 0.46149 Y10 -0.30186 0.00001 0.00000 -0.00017 -0.00017 -0.30202 Z10 2.83778 0.00005 0.00000 0.00000 -0.00001 2.83777 X11 1.26279 0.00001 0.00000 -0.00002 -0.00002 1.26277 Y11 2.39988 0.00005 0.00000 0.00000 0.00001 2.39990 Z11 1.06163 0.00004 0.00000 0.00047 0.00045 1.06208 X12 -0.46041 -0.00002 0.00000 -0.00103 -0.00107 -0.46149 Y12 0.30186 -0.00001 0.00000 0.00017 0.00017 0.30202 Z12 -2.83778 -0.00005 0.00000 0.00000 0.00001 -2.83777 X13 -1.26279 -0.00001 0.00000 0.00002 0.00002 -1.26277 Y13 -2.39988 -0.00005 0.00000 0.00000 -0.00001 -2.39990 Z13 -1.06163 -0.00004 0.00000 -0.00047 -0.00045 -1.06208 X14 -3.58266 -0.00002 0.00000 -0.00066 -0.00069 -3.58336 Y14 2.90392 0.00003 0.00000 -0.00016 -0.00020 2.90372 Z14 -0.21998 0.00000 0.00000 0.00000 0.00006 -0.21992 X15 -7.41420 0.00002 0.00000 -0.00051 -0.00050 -7.41471 Y15 0.53670 -0.00001 0.00000 0.00043 0.00036 0.53706 Z15 0.74132 -0.00002 0.00000 -0.00118 -0.00107 0.74025 X16 -5.72876 -0.00002 0.00000 -0.00115 -0.00113 -5.72989 Y16 -2.48086 0.00000 0.00000 -0.00005 -0.00011 -2.48097 Z16 0.22126 0.00001 0.00000 0.00051 0.00059 0.22185 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.001127 0.001800 YES RMS Displacement 0.000499 0.001200 YES Predicted change in Energy=-2.256813D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RB3LYP|6-31G(d)|C6H10|KL1111|22-Ma r-2015|0||# freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultraf ine||anti2 DFT||0,1|C,2.998146,0.224963,-0.135157|C,1.881073,-0.44545, 0.149034|C,0.559583,0.179007,0.504369|C,-0.559583,-0.179007,-0.504369| C,-1.881073,0.44545,-0.149034|C,-2.998146,-0.224963,0.135157|H,3.92342 8,-0.284008,-0.392288|H,3.03153,1.312817,-0.117084|H,1.895863,-1.53668 9,0.116408|H,0.24364,-0.159735,1.501686|H,0.66824,1.269963,0.561788|H, -0.24364,0.159735,-1.501686|H,-0.66824,-1.269963,-0.561788|H,-1.895863 ,1.536689,-0.116408|H,-3.923428,0.284008,0.392288|H,-3.03153,-1.312817 ,0.117084||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.6117104|RMSD=4. 964e-009|RMSF=6.241e-005|ZeroPoint=0.1424926|Thermal=0.149844|Dipole=0 .,0.,0.|DipoleDeriv=-0.1427728,-0.0568044,-0.0689069,-0.0192822,0.1028 321,0.0333522,-0.0469507,0.0223906,-0.280632,0.2087334,0.0207357,-0.09 78291,-0.1473782,0.1397309,0.0020838,-0.1997107,0.0040334,-0.1388364,0 .0175169,0.0075946,0.0149723,0.0659145,0.1218779,-0.0182,0.0737832,-0. 0239192,0.1714127,0.017517,0.0075947,0.0149723,0.0659144,0.1218778,-0. 0182,0.0737832,-0.0239191,0.1714127,0.2087334,0.0207357,-0.0978291,-0. 1473781,0.1397309,0.0020838,-0.1997107,0.0040333,-0.1388363,-0.1427727 ,-0.0568043,-0.0689069,-0.0192822,0.1028321,0.0333522,-0.0469507,0.022 3906,-0.280632,-0.0925739,0.0461578,0.0547248,0.067137,0.0076003,-0.02 28258,0.0791369,-0.0141859,0.1265714,0.0476504,0.0329094,0.0236107,-0. 0145538,-0.114096,-0.0039221,0.0179912,-0.0139076,0.1202319,0.0041687, -0.0123963,0.0238186,0.0236775,-0.1413173,-0.0073662,0.0440548,-0.0124 424,0.0964093,-0.041892,-0.0186169,0.0646742,0.0204755,0.0368325,0.054 3638,0.0436303,0.0388557,-0.1260175,-0.0008307,-0.0195798,-0.0150646,0 .0040097,-0.1534604,-0.0374856,-0.011935,-0.0008247,0.0308605,-0.04189 2,-0.0186169,0.0646742,0.0204755,0.0368325,0.0543638,0.0436303,0.03885 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EDISON Job cpu time: 0 days 0 hours 1 minutes 35.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 22 16:04:29 2015.