Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4348. 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 09-Nov-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\as12713\3rd Year Comp\react_anti2_freq_631Gd.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; ---------------------- react_anti2_freq_631Gd ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.99933 0.20308 -0.15035 H 3.03733 1.28927 -0.21031 H 3.92247 -0.32689 -0.36981 C 1.87947 -0.44087 0.18053 H 1.89029 -1.53175 0.22591 C 0.56032 0.21228 0.49008 H 0.24386 -0.05313 1.50929 H 0.67327 1.30424 0.47002 C -0.56032 -0.21228 -0.49008 H -0.24386 0.05313 -1.50929 H -0.67327 -1.30424 -0.47002 C -1.87947 0.44087 -0.18053 H -1.89029 1.53175 -0.22591 C -2.99933 -0.20308 0.15035 H -3.92247 0.32689 0.36981 H -3.03733 -1.28927 0.21031 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 2.999328 0.203078 -0.150348 2 1 0 3.037331 1.289267 -0.210309 3 1 0 3.922470 -0.326892 -0.369812 4 6 0 1.879475 -0.440875 0.180534 5 1 0 1.890286 -1.531747 0.225912 6 6 0 0.560318 0.212282 0.490081 7 1 0 0.243865 -0.053128 1.509290 8 1 0 0.673269 1.304243 0.470019 9 6 0 -0.560318 -0.212282 -0.490081 10 1 0 -0.243865 0.053128 -1.509290 11 1 0 -0.673269 -1.304243 -0.470019 12 6 0 -1.879475 0.440875 -0.180534 13 1 0 -1.890286 1.531747 -0.225912 14 6 0 -2.999328 -0.203078 0.150348 15 1 0 -3.922470 0.326892 0.369812 16 1 0 -3.037331 -1.289267 0.210309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086841 1.849564 0.000000 4 C 1.333503 2.118202 2.118892 0.000000 5 H 2.093123 3.076381 2.436459 1.091869 0.000000 6 C 2.521707 2.790347 3.512007 1.504197 2.209126 7 H 3.226859 3.544361 4.139820 2.142699 2.558139 8 H 2.647257 2.460052 3.731384 2.141067 3.095732 9 C 3.599864 3.908452 4.485865 2.540584 2.873864 10 H 3.519590 3.739203 4.336032 2.758281 3.174486 11 H 3.982735 4.534567 4.699583 2.772206 2.666064 12 C 4.884688 4.989552 5.855583 3.877828 4.274053 13 H 5.067485 4.933604 6.104374 4.274053 4.886908 14 C 6.019905 6.228837 6.942420 4.884688 5.067485 15 H 6.942420 7.049931 7.906805 5.855583 6.104374 16 H 6.228837 6.612660 7.049931 4.989552 4.933604 6 7 8 9 10 6 C 0.000000 7 H 1.099715 0.000000 8 H 1.097970 1.762649 0.000000 9 C 1.548160 2.160909 2.177930 0.000000 10 H 2.160909 3.059575 2.514774 1.099715 0.000000 11 H 2.177930 2.514774 3.082375 1.097970 1.762649 12 C 2.540584 2.758281 2.772206 1.504197 2.142699 13 H 2.873864 3.174486 2.666064 2.209126 2.558139 14 C 3.599864 3.519590 3.982735 2.521707 3.226859 15 H 4.485865 4.336032 4.699583 3.512007 4.139820 16 H 3.908452 3.739203 4.534567 2.790347 3.544361 11 12 13 14 15 11 H 0.000000 12 C 2.141067 0.000000 13 H 3.095732 1.091869 0.000000 14 C 2.647257 1.333503 2.093123 0.000000 15 H 3.731384 2.118892 2.436459 1.086841 0.000000 16 H 2.460052 2.118202 3.076381 1.088507 1.849564 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 2.999328 0.203078 -0.150348 2 1 0 3.037331 1.289267 -0.210309 3 1 0 3.922470 -0.326892 -0.369812 4 6 0 1.879475 -0.440875 0.180534 5 1 0 1.890286 -1.531747 0.225912 6 6 0 0.560318 0.212282 0.490081 7 1 0 0.243865 -0.053128 1.509290 8 1 0 0.673269 1.304243 0.470019 9 6 0 -0.560318 -0.212282 -0.490081 10 1 0 -0.243865 0.053128 -1.509290 11 1 0 -0.673269 -1.304243 -0.470019 12 6 0 -1.879475 0.440875 -0.180534 13 1 0 -1.890286 1.531747 -0.225912 14 6 0 -2.999328 -0.203078 0.150348 15 1 0 -3.922470 0.326892 0.369812 16 1 0 -3.037331 -1.289267 0.210309 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2792031 1.3346629 1.3142541 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 211.4826732347 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) = -234.611711664 A.U. after 12 cycles NFock= 12 Conv=0.56D-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= 7.65D+01 5.72D+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 8.83D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 8.03D-01 1.67D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.57D-03 1.14D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.18D-05 7.73D-04. 19 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.42D-08 2.90D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 7.44D-11 8.85D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.05D-13 4.45D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 159 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 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76793 -0.70914 -0.63052 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47484 -0.45811 -0.43916 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38021 -0.35060 -0.33828 Alpha occ. eigenvalues -- -0.32900 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02740 0.10997 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14704 0.15082 0.15794 0.18784 0.18829 Alpha virt. eigenvalues -- 0.19135 0.20592 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37522 0.37742 0.48795 0.51647 0.53034 Alpha virt. eigenvalues -- 0.53181 0.54843 0.58047 0.60562 0.60758 Alpha virt. eigenvalues -- 0.65084 0.66977 0.67847 0.68782 0.70382 Alpha virt. eigenvalues -- 0.74653 0.76285 0.79370 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86695 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95925 0.96569 0.99383 1.10447 Alpha virt. eigenvalues -- 1.17503 1.18906 1.30461 1.30959 1.33674 Alpha virt. eigenvalues -- 1.37829 1.47354 1.48768 1.60926 1.62171 Alpha virt. eigenvalues -- 1.67719 1.71128 1.75443 1.85541 1.90204 Alpha virt. eigenvalues -- 1.91170 1.94113 1.98928 1.99922 2.01708 Alpha virt. eigenvalues -- 2.08912 2.13624 2.20153 2.23353 2.25379 Alpha virt. eigenvalues -- 2.34889 2.35734 2.41829 2.46361 2.51940 Alpha virt. eigenvalues -- 2.59872 2.61715 2.78462 2.78807 2.85135 Alpha virt. eigenvalues -- 2.93634 4.10562 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39384 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007052 0.368719 0.365374 0.685002 -0.047491 -0.032351 2 H 0.368719 0.574893 -0.043779 -0.035266 0.006120 -0.012404 3 H 0.365374 -0.043779 0.568448 -0.024692 -0.008205 0.004904 4 C 0.685002 -0.035266 -0.024692 4.770340 0.367101 0.388351 5 H -0.047491 0.006120 -0.008205 0.367101 0.610171 -0.056905 6 C -0.032351 -0.012404 0.004904 0.388351 -0.056905 5.054554 7 H 0.000816 0.000154 -0.000207 -0.032401 -0.001955 0.363115 8 H -0.006769 0.007085 0.000054 -0.037931 0.005400 0.367801 9 C -0.001591 0.000191 -0.000103 -0.041024 -0.002108 0.351913 10 H 0.001649 0.000066 -0.000051 0.000499 -0.000168 -0.043984 11 H 0.000082 0.000020 0.000005 -0.002063 0.004043 -0.038444 12 C -0.000045 -0.000008 0.000002 0.003959 0.000030 -0.041024 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002108 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001591 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 16 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 7 8 9 10 11 12 1 C 0.000816 -0.006769 -0.001591 0.001649 0.000082 -0.000045 2 H 0.000154 0.007085 0.000191 0.000066 0.000020 -0.000008 3 H -0.000207 0.000054 -0.000103 -0.000051 0.000005 0.000002 4 C -0.032401 -0.037931 -0.041024 0.000499 -0.002063 0.003959 5 H -0.001955 0.005400 -0.002108 -0.000168 0.004043 0.000030 6 C 0.363115 0.367801 0.351913 -0.043984 -0.038444 -0.041024 7 H 0.596246 -0.035500 -0.043984 0.006297 -0.004588 0.000499 8 H -0.035500 0.597679 -0.038444 -0.004588 0.005349 -0.002063 9 C -0.043984 -0.038444 5.054554 0.363115 0.367801 0.388351 10 H 0.006297 -0.004588 0.363115 0.596246 -0.035500 -0.032401 11 H -0.004588 0.005349 0.367801 -0.035500 0.597679 -0.037931 12 C 0.000499 -0.002063 0.388351 -0.032401 -0.037931 4.770340 13 H -0.000168 0.004043 -0.056905 -0.001955 0.005400 0.367101 14 C 0.001649 0.000082 -0.032351 0.000816 -0.006769 0.685002 15 H -0.000051 0.000005 0.004904 -0.000207 0.000054 -0.024692 16 H 0.000066 0.000020 -0.012404 0.000154 0.007085 -0.035266 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 0.000002 -0.000008 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002108 -0.001591 -0.000103 0.000191 7 H -0.000168 0.001649 -0.000051 0.000066 8 H 0.004043 0.000082 0.000005 0.000020 9 C -0.056905 -0.032351 0.004904 -0.012404 10 H -0.001955 0.000816 -0.000207 0.000154 11 H 0.005400 -0.006769 0.000054 0.007085 12 C 0.367101 0.685002 -0.024692 -0.035266 13 H 0.610171 -0.047491 -0.008205 0.006120 14 C -0.047491 5.007052 0.365374 0.368719 15 H -0.008205 0.365374 0.568448 -0.043779 16 H 0.006120 0.368719 -0.043779 0.574893 Mulliken charges: 1 1 C -0.340448 2 H 0.134211 3 H 0.138250 4 C -0.041854 5 H 0.123962 6 C -0.301913 7 H 0.150014 8 H 0.137778 9 C -0.301913 10 H 0.150014 11 H 0.137778 12 C -0.041854 13 H 0.123962 14 C -0.340448 15 H 0.138250 16 H 0.134211 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067987 4 C 0.082108 6 C -0.014121 9 C -0.014121 12 C 0.082108 14 C -0.067987 APT charges: 1 1 C -0.106854 2 H 0.017965 3 H 0.013838 4 C 0.069889 5 H -0.013632 6 C 0.103749 7 H -0.043772 8 H -0.041184 9 C 0.103749 10 H -0.043772 11 H -0.041184 12 C 0.069890 13 H -0.013632 14 C -0.106854 15 H 0.013838 16 H 0.017965 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075051 4 C 0.056257 6 C 0.018794 9 C 0.018794 12 C 0.056257 14 C -0.075051 Electronic spatial extent (au): = 926.3302 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= -38.3825 YY= -35.8020 ZZ= -40.5336 XY= -0.1569 XZ= -1.1413 YZ= -0.4394 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1431 YY= 2.4373 ZZ= -2.2942 XY= -0.1569 XZ= -1.1413 YZ= -0.4394 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= -1038.6164 YYYY= -100.4473 ZZZZ= -83.7447 XXXY= -8.2935 XXXZ= -27.2929 YYYX= 1.2013 YYYZ= -0.9550 ZZZX= 0.3439 ZZZY= -0.9009 XXYY= -187.1166 XXZZ= -215.9261 YYZZ= -33.4055 XXYZ= -0.2121 YYXZ= -0.4445 ZZXY= -0.0969 N-N= 2.114826732347D+02 E-N=-9.649318816391D+02 KE= 2.322230479999D+02 Symmetry AG KE= 1.176806037227D+02 Symmetry AU KE= 1.145424442772D+02 Exact polarizability: 93.189 7.736 58.611 -10.104 -2.606 38.074 Approx polarizability: 117.311 18.322 87.022 -17.272 -6.652 54.750 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 --- -0.0010 -0.0004 0.0006 2.0948 2.9137 10.2585 Low frequencies --- 73.7646 80.6897 120.9636 Diagonal vibrational polarizability: 1.5862521 0.9517330 3.7868286 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 -- 73.7646 80.6897 120.9633 Red. masses -- 2.7061 2.6829 2.4753 Frc consts -- 0.0087 0.0103 0.0213 IR Inten -- 0.0176 0.1198 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.21 -0.04 0.18 -0.03 -0.13 0.01 -0.10 2 1 0.10 0.04 0.45 -0.19 0.19 0.09 -0.23 0.01 -0.27 3 1 0.07 0.04 0.25 0.02 0.32 -0.13 -0.11 0.06 -0.13 4 6 -0.02 0.00 -0.10 0.05 0.00 -0.04 -0.03 -0.03 0.13 5 1 -0.06 -0.01 -0.32 0.19 -0.01 -0.16 0.06 -0.02 0.29 6 6 -0.04 -0.03 -0.12 -0.01 -0.18 0.07 -0.06 -0.08 0.11 7 1 -0.05 -0.04 -0.13 0.05 -0.30 0.06 -0.19 -0.25 0.02 8 1 -0.05 -0.02 -0.10 -0.11 -0.17 0.17 -0.06 -0.08 0.29 9 6 -0.04 -0.03 -0.12 -0.01 -0.18 0.07 0.06 0.08 -0.11 10 1 -0.05 -0.04 -0.13 0.05 -0.30 0.06 0.19 0.25 -0.02 11 1 -0.05 -0.02 -0.10 -0.11 -0.17 0.17 0.06 0.08 -0.29 12 6 -0.02 0.00 -0.10 0.05 0.00 -0.04 0.03 0.03 -0.13 13 1 -0.06 -0.01 -0.32 0.19 -0.01 -0.16 -0.06 0.02 -0.29 14 6 0.05 0.03 0.21 -0.04 0.18 -0.03 0.13 -0.01 0.10 15 1 0.07 0.04 0.25 0.02 0.32 -0.13 0.11 -0.06 0.13 16 1 0.10 0.04 0.45 -0.19 0.19 0.09 0.23 -0.01 0.27 4 5 6 AU AG AG Frequencies -- 220.5130 348.9236 394.7885 Red. masses -- 1.7677 2.4941 1.9836 Frc consts -- 0.0506 0.1789 0.1822 IR Inten -- 0.1577 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.03 0.16 0.00 -0.02 0.08 -0.05 -0.03 2 1 -0.17 0.04 -0.27 0.11 -0.01 -0.28 0.38 -0.06 0.01 3 1 0.08 0.12 0.26 0.21 0.01 0.18 -0.08 -0.30 -0.12 4 6 0.04 -0.01 0.10 0.17 -0.01 0.04 -0.02 0.15 0.01 5 1 0.17 0.00 0.41 0.30 0.00 0.29 -0.12 0.14 -0.10 6 6 -0.02 -0.05 -0.13 0.07 -0.09 0.00 -0.06 0.04 0.08 7 1 -0.10 0.04 -0.13 0.11 -0.22 -0.02 -0.09 -0.17 0.01 8 1 -0.03 -0.04 -0.20 0.06 -0.08 0.16 -0.23 0.06 0.23 9 6 -0.02 -0.05 -0.13 -0.07 0.09 0.00 0.06 -0.04 -0.08 10 1 -0.10 0.04 -0.13 -0.11 0.22 0.02 0.09 0.17 -0.01 11 1 -0.03 -0.04 -0.20 -0.06 0.08 -0.16 0.23 -0.06 -0.23 12 6 0.04 -0.01 0.10 -0.17 0.01 -0.04 0.02 -0.15 -0.01 13 1 0.17 0.00 0.41 -0.30 0.00 -0.29 0.12 -0.14 0.10 14 6 -0.01 0.05 0.03 -0.16 0.00 0.02 -0.08 0.05 0.03 15 1 0.08 0.12 0.26 -0.21 -0.01 -0.18 0.08 0.30 0.12 16 1 -0.17 0.04 -0.27 -0.11 0.01 0.28 -0.38 0.06 -0.01 7 8 9 AU AG AU Frequencies -- 462.3742 625.8950 669.5404 Red. masses -- 1.9626 1.5557 1.4829 Frc consts -- 0.2472 0.3591 0.3917 IR Inten -- 2.9014 0.0000 19.9714 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 1 -0.33 0.04 0.18 0.06 0.03 0.31 -0.14 -0.02 -0.28 3 1 0.00 0.26 -0.11 -0.05 0.05 -0.49 0.13 0.05 0.47 4 6 0.00 -0.13 0.00 0.08 -0.03 0.11 -0.04 -0.02 -0.12 5 1 -0.04 -0.13 -0.09 0.03 -0.05 -0.23 0.01 0.00 0.21 6 6 0.10 0.06 -0.01 0.03 0.01 0.04 0.03 0.03 0.05 7 1 0.06 0.28 0.03 -0.09 0.19 0.05 0.18 -0.13 0.05 8 1 0.30 0.04 -0.19 0.11 0.00 -0.11 0.06 0.03 0.20 9 6 0.10 0.06 -0.01 -0.03 -0.01 -0.04 0.03 0.03 0.05 10 1 0.06 0.28 0.03 0.09 -0.19 -0.05 0.18 -0.13 0.05 11 1 0.30 0.04 -0.19 -0.11 0.00 0.11 0.06 0.03 0.20 12 6 0.00 -0.13 0.00 -0.08 0.03 -0.11 -0.04 -0.02 -0.12 13 1 -0.04 -0.13 -0.09 -0.03 0.05 0.23 0.01 0.00 0.21 14 6 -0.10 0.03 0.02 -0.03 -0.01 0.03 -0.01 -0.01 0.02 15 1 0.00 0.26 -0.11 0.05 -0.05 0.49 0.13 0.05 0.47 16 1 -0.33 0.04 0.18 -0.06 -0.03 -0.31 -0.14 -0.02 -0.28 10 11 12 AU AU AG Frequencies -- 788.3225 938.4105 938.5799 Red. masses -- 1.2179 2.0390 1.3489 Frc consts -- 0.4459 1.0579 0.7001 IR Inten -- 4.0591 9.4475 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 0.02 0.11 2 1 -0.10 -0.01 0.05 0.32 0.02 0.13 -0.02 -0.01 -0.46 3 1 0.00 0.06 -0.10 -0.26 -0.34 0.28 -0.21 -0.12 -0.45 4 6 0.01 -0.01 0.04 -0.06 0.06 0.04 -0.02 0.01 -0.02 5 1 -0.09 -0.01 0.00 0.04 0.07 -0.02 0.06 0.01 0.00 6 6 0.04 0.05 -0.06 0.13 -0.06 -0.04 0.01 -0.03 -0.02 7 1 -0.16 -0.40 -0.24 0.16 -0.08 -0.04 0.02 0.01 -0.01 8 1 0.05 0.06 0.45 0.18 -0.07 -0.04 0.05 -0.03 -0.04 9 6 0.04 0.05 -0.06 0.13 -0.06 -0.04 -0.01 0.03 0.02 10 1 -0.16 -0.40 -0.24 0.16 -0.08 -0.04 -0.02 -0.01 0.01 11 1 0.05 0.06 0.45 0.18 -0.07 -0.04 -0.05 0.03 0.04 12 6 0.01 -0.01 0.04 -0.06 0.06 0.04 0.02 -0.01 0.02 13 1 -0.09 -0.01 0.00 0.04 0.07 -0.02 -0.06 -0.01 0.00 14 6 -0.02 -0.01 0.00 -0.11 0.03 -0.02 -0.01 -0.02 -0.11 15 1 0.00 0.06 -0.10 -0.26 -0.34 0.28 0.21 0.12 0.45 16 1 -0.10 -0.01 0.05 0.32 0.02 0.13 0.02 0.01 0.46 13 14 15 AU AG AG Frequencies -- 940.0695 941.8828 1002.6057 Red. masses -- 1.4054 1.4224 1.8470 Frc consts -- 0.7318 0.7435 1.0939 IR Inten -- 64.2487 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.12 0.06 -0.05 0.03 0.06 0.01 0.00 2 1 0.04 0.02 0.47 -0.38 -0.03 -0.07 -0.02 0.00 -0.24 3 1 0.21 0.13 0.43 0.21 0.31 -0.19 0.14 0.07 0.15 4 6 0.03 -0.02 0.03 0.02 -0.02 -0.03 0.02 -0.05 -0.05 5 1 -0.02 -0.02 -0.01 -0.23 -0.02 0.07 0.14 -0.06 -0.21 6 6 -0.04 0.02 0.01 0.00 0.10 0.04 -0.15 -0.02 0.08 7 1 -0.06 0.02 0.00 0.03 -0.11 0.00 -0.38 0.30 0.09 8 1 -0.05 0.02 0.02 -0.19 0.12 0.18 -0.03 -0.04 -0.22 9 6 -0.04 0.02 0.01 0.00 -0.10 -0.04 0.15 0.02 -0.08 10 1 -0.06 0.02 0.00 -0.03 0.11 0.00 0.38 -0.30 -0.09 11 1 -0.05 0.02 0.02 0.19 -0.12 -0.18 0.03 0.04 0.22 12 6 0.03 -0.02 0.03 -0.02 0.02 0.03 -0.02 0.05 0.05 13 1 -0.02 -0.02 -0.01 0.23 0.02 -0.07 -0.14 0.06 0.21 14 6 0.00 -0.02 -0.12 -0.06 0.05 -0.03 -0.06 -0.01 0.00 15 1 0.21 0.13 0.43 -0.21 -0.31 0.19 -0.14 -0.07 -0.15 16 1 0.04 0.02 0.47 0.38 0.03 0.07 0.02 0.00 0.24 16 17 18 AG AU AG Frequencies -- 1033.7188 1035.9013 1042.7658 Red. masses -- 2.4918 1.0884 1.3222 Frc consts -- 1.5688 0.6881 0.8471 IR Inten -- 0.0000 19.6479 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 0.01 0.01 2 1 0.02 0.00 -0.27 -0.01 -0.01 -0.34 0.10 0.02 0.27 3 1 -0.03 -0.09 0.26 0.03 -0.03 0.24 -0.05 -0.02 -0.18 4 6 -0.02 0.01 -0.02 0.02 -0.01 0.05 -0.02 -0.01 -0.09 5 1 -0.04 0.00 -0.22 -0.05 -0.04 -0.54 0.20 0.02 0.55 6 6 0.15 0.07 0.20 -0.01 0.00 0.01 0.00 0.01 0.07 7 1 0.15 0.17 0.22 -0.11 0.05 -0.01 -0.03 0.09 0.08 8 1 0.35 0.04 0.11 0.08 -0.01 0.03 0.05 0.00 -0.06 9 6 -0.15 -0.07 -0.20 -0.01 0.00 0.01 0.00 -0.01 -0.07 10 1 -0.15 -0.17 -0.22 -0.11 0.05 -0.01 0.03 -0.09 -0.08 11 1 -0.35 -0.04 -0.11 0.08 -0.01 0.03 -0.05 0.00 0.06 12 6 0.02 -0.01 0.02 0.02 -0.01 0.05 0.02 0.01 0.09 13 1 0.04 0.00 0.22 -0.05 -0.04 -0.54 -0.20 -0.02 -0.55 14 6 0.03 -0.02 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 15 1 0.03 0.09 -0.26 0.03 -0.03 0.24 0.05 0.02 0.18 16 1 -0.02 0.00 0.27 -0.01 -0.01 -0.34 -0.10 -0.02 -0.27 19 20 21 AU AG AU Frequencies -- 1068.1601 1203.3802 1251.2405 Red. masses -- 1.3460 2.0961 1.4139 Frc consts -- 0.9048 1.7884 1.3042 IR Inten -- 9.5932 0.0000 0.6606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.00 0.05 -0.06 -0.01 -0.04 0.03 0.01 2 1 0.29 0.04 0.01 -0.26 -0.03 0.07 0.14 0.02 -0.02 3 1 -0.13 -0.17 0.00 0.18 0.21 -0.06 -0.13 -0.14 0.01 4 6 0.02 -0.07 -0.04 -0.06 0.13 0.01 0.06 -0.08 0.02 5 1 0.40 -0.07 0.09 -0.29 0.13 0.06 0.07 -0.08 -0.06 6 6 -0.06 0.04 0.02 0.02 -0.15 0.02 -0.03 0.07 -0.03 7 1 -0.30 0.06 -0.05 0.07 0.15 0.11 0.44 -0.11 0.07 8 1 0.27 0.00 0.12 0.24 -0.17 -0.25 -0.43 0.11 0.03 9 6 -0.06 0.04 0.02 -0.02 0.15 -0.02 -0.03 0.07 -0.03 10 1 -0.30 0.06 -0.05 -0.07 -0.15 -0.11 0.44 -0.11 0.07 11 1 0.27 0.00 0.12 -0.24 0.17 0.25 -0.43 0.11 0.03 12 6 0.02 -0.07 -0.04 0.06 -0.13 -0.01 0.06 -0.08 0.02 13 1 0.40 -0.07 0.09 0.29 -0.13 -0.06 0.07 -0.08 -0.06 14 6 -0.01 0.05 0.00 -0.05 0.06 0.01 -0.04 0.03 0.01 15 1 -0.13 -0.17 0.00 -0.18 -0.21 0.06 -0.13 -0.14 0.01 16 1 0.29 0.04 0.01 0.26 0.03 -0.07 0.14 0.02 -0.02 22 23 24 AU AG AG Frequencies -- 1289.1902 1323.8323 1339.0399 Red. masses -- 1.2798 1.1072 1.2594 Frc consts -- 1.2532 1.1432 1.3305 IR Inten -- 6.4226 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.02 0.03 -0.01 0.01 0.07 -0.01 2 1 -0.06 -0.02 0.04 0.14 0.03 -0.04 0.25 0.06 -0.07 3 1 0.05 0.07 -0.07 0.04 0.06 -0.01 -0.03 -0.02 0.01 4 6 -0.01 0.03 0.03 -0.02 -0.01 -0.01 0.02 -0.06 0.00 5 1 0.18 0.03 -0.07 -0.26 -0.01 0.10 -0.53 -0.07 0.13 6 6 -0.08 0.00 -0.04 0.02 0.02 -0.03 -0.01 -0.04 0.02 7 1 0.45 -0.03 0.12 -0.45 -0.03 -0.19 0.17 0.03 0.10 8 1 0.44 -0.05 0.14 0.36 -0.01 0.16 -0.23 -0.02 -0.14 9 6 -0.08 0.00 -0.04 -0.02 -0.02 0.03 0.01 0.04 -0.02 10 1 0.45 -0.03 0.12 0.45 0.03 0.19 -0.17 -0.03 -0.10 11 1 0.44 -0.05 0.14 -0.36 0.01 -0.16 0.23 0.02 0.14 12 6 -0.01 0.03 0.03 0.02 0.01 0.01 -0.02 0.06 0.00 13 1 0.18 0.03 -0.07 0.26 0.01 -0.10 0.53 0.07 -0.13 14 6 0.01 -0.03 0.00 -0.02 -0.03 0.01 -0.01 -0.07 0.01 15 1 0.05 0.07 -0.07 -0.04 -0.06 0.01 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 -- 1343.0243 1383.8555 1473.9249 Red. masses -- 1.2417 1.4073 1.1806 Frc consts -- 1.3196 1.5879 1.5111 IR Inten -- 1.3987 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 -0.01 -0.01 -0.02 0.01 2 1 -0.30 -0.06 0.08 0.14 0.01 -0.01 0.39 -0.03 -0.11 3 1 -0.03 -0.06 0.02 0.07 0.11 -0.05 0.22 0.40 -0.08 4 6 0.01 0.06 -0.01 -0.01 -0.02 0.02 -0.07 -0.01 0.02 5 1 0.55 0.06 -0.15 0.00 -0.02 0.01 0.17 -0.01 -0.06 6 6 0.03 0.02 0.01 -0.12 0.03 -0.02 0.03 0.01 0.01 7 1 -0.07 0.00 -0.03 0.42 0.01 0.14 0.01 -0.17 -0.05 8 1 -0.20 0.04 -0.03 0.44 -0.02 0.21 -0.09 0.01 -0.19 9 6 0.03 0.02 0.01 0.12 -0.03 0.02 -0.03 -0.01 -0.01 10 1 -0.07 0.00 -0.03 -0.42 -0.01 -0.14 -0.01 0.17 0.05 11 1 -0.20 0.04 -0.03 -0.44 0.02 -0.21 0.09 -0.01 0.19 12 6 0.01 0.06 -0.01 0.01 0.02 -0.02 0.07 0.01 -0.02 13 1 0.55 0.06 -0.15 0.00 0.02 -0.01 -0.17 0.01 0.06 14 6 -0.03 -0.07 0.01 -0.01 -0.01 0.01 0.01 0.02 -0.01 15 1 -0.03 -0.06 0.02 -0.07 -0.11 0.05 -0.22 -0.40 0.08 16 1 -0.30 -0.06 0.08 -0.14 -0.01 0.01 -0.39 0.03 0.11 28 29 30 AU AG AU Frequencies -- 1476.4740 1508.9734 1523.5560 Red. masses -- 1.1822 1.1108 1.1070 Frc consts -- 1.5185 1.4902 1.5140 IR Inten -- 1.4937 0.0000 5.6303 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 2 1 -0.41 0.03 0.11 -0.12 0.01 0.02 0.08 -0.01 -0.01 3 1 -0.23 -0.42 0.08 -0.07 -0.13 0.03 0.04 0.08 -0.02 4 6 0.07 0.01 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 5 1 -0.20 0.01 0.06 -0.05 0.00 0.00 0.02 0.00 0.02 6 6 -0.03 -0.01 -0.01 -0.03 0.04 0.04 0.02 -0.04 -0.05 7 1 -0.01 0.12 0.04 0.02 -0.47 -0.09 0.00 0.48 0.10 8 1 0.08 -0.02 0.11 0.20 -0.01 -0.44 -0.16 0.00 0.46 9 6 -0.03 -0.01 -0.01 0.03 -0.04 -0.04 0.02 -0.04 -0.05 10 1 -0.01 0.12 0.04 -0.02 0.47 0.09 0.00 0.48 0.10 11 1 0.08 -0.02 0.11 -0.20 0.01 0.44 -0.16 0.00 0.46 12 6 0.07 0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 13 1 -0.20 0.01 0.06 0.05 0.00 0.00 0.02 0.00 0.02 14 6 0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 15 1 -0.23 -0.42 0.08 0.07 0.13 -0.03 0.04 0.08 -0.02 16 1 -0.41 0.03 0.11 0.12 -0.01 -0.02 0.08 -0.01 -0.01 31 32 33 AG AU AG Frequencies -- 1731.2173 1734.4549 3021.2379 Red. masses -- 4.4487 4.4990 1.0618 Frc consts -- 7.8558 7.9744 5.7101 IR Inten -- 0.0000 18.1410 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.12 -0.07 -0.22 -0.12 0.07 0.00 0.00 0.00 2 1 -0.31 0.18 0.07 0.30 -0.17 -0.07 0.00 -0.01 0.00 3 1 0.02 -0.32 0.00 -0.02 0.32 -0.01 0.00 0.00 0.00 4 6 -0.26 -0.10 0.08 0.27 0.10 -0.08 0.00 0.00 0.00 5 1 0.25 -0.13 -0.06 -0.26 0.13 0.06 0.00 0.02 0.00 6 6 0.04 0.01 -0.01 -0.05 0.00 0.01 0.01 -0.01 -0.05 7 1 0.10 -0.03 0.01 -0.07 0.03 0.01 -0.18 -0.16 0.58 8 1 -0.11 0.02 0.02 0.13 -0.02 -0.01 0.04 0.32 -0.02 9 6 -0.04 -0.01 0.01 -0.05 0.00 0.01 -0.01 0.01 0.05 10 1 -0.10 0.03 -0.01 -0.07 0.03 0.01 0.18 0.16 -0.58 11 1 0.11 -0.02 -0.02 0.13 -0.02 -0.01 -0.04 -0.32 0.02 12 6 0.26 0.10 -0.08 0.27 0.10 -0.08 0.00 0.00 0.00 13 1 -0.25 0.13 0.06 -0.26 0.13 0.06 0.00 -0.02 0.00 14 6 -0.23 -0.12 0.07 -0.22 -0.12 0.07 0.00 0.00 0.00 15 1 -0.02 0.32 0.00 -0.02 0.32 -0.01 0.00 0.00 0.00 16 1 0.31 -0.18 -0.07 0.30 -0.17 -0.07 0.00 0.01 0.00 34 35 36 AU AG AU Frequencies -- 3030.7924 3059.6894 3079.7215 Red. masses -- 1.0612 1.0984 1.1026 Frc consts -- 5.7433 6.0585 6.1617 IR Inten -- 53.5174 0.0000 35.7435 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 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.01 6 6 0.01 -0.02 -0.04 0.01 0.06 -0.02 -0.01 -0.06 0.03 7 1 -0.17 -0.15 0.55 -0.09 -0.07 0.29 0.11 0.08 -0.35 8 1 0.04 0.38 -0.02 -0.06 -0.63 0.01 0.06 0.58 -0.01 9 6 0.01 -0.02 -0.04 -0.01 -0.06 0.02 -0.01 -0.06 0.03 10 1 -0.17 -0.15 0.55 0.09 0.07 -0.29 0.11 0.08 -0.35 11 1 0.04 0.38 -0.02 0.06 0.63 -0.01 0.06 0.58 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 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 -- 3134.9362 3136.0271 3154.8643 Red. masses -- 1.0835 1.0835 1.0661 Frc consts -- 6.2741 6.2783 6.2520 IR Inten -- 0.0000 56.1606 14.7812 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 1 0.00 0.09 0.00 0.00 0.09 0.00 0.01 0.55 -0.03 3 1 0.14 -0.08 -0.03 0.14 -0.08 -0.03 0.34 -0.21 -0.08 4 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 5 1 -0.01 0.68 -0.03 -0.01 0.67 -0.03 0.00 -0.16 0.01 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.01 0.01 -0.03 0.02 0.01 -0.05 -0.01 0.00 0.01 8 1 0.00 0.04 0.00 0.01 0.10 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 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 0.00 0.00 -0.01 0.00 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 13 1 0.01 -0.68 0.03 -0.01 0.67 -0.03 0.00 -0.16 0.01 14 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 0.01 15 1 -0.14 0.08 0.03 0.14 -0.08 -0.03 0.34 -0.21 -0.08 16 1 0.00 -0.09 0.00 0.00 0.09 0.00 0.01 0.55 -0.03 40 41 42 AG AG AU Frequencies -- 3155.1206 3233.2097 3233.2369 Red. masses -- 1.0664 1.1155 1.1155 Frc consts -- 6.2546 6.8705 6.8707 IR Inten -- 0.0000 0.0000 45.4157 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.01 0.04 -0.06 -0.01 -0.04 0.06 0.01 2 1 -0.01 -0.55 0.03 0.02 0.42 -0.02 -0.02 -0.43 0.02 3 1 -0.34 0.21 0.08 -0.47 0.27 0.11 0.47 -0.27 -0.11 4 6 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.00 0.17 -0.01 0.00 0.08 0.00 0.00 -0.08 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 -0.17 0.01 0.00 -0.08 0.00 0.00 -0.08 0.00 14 6 -0.04 -0.03 0.01 -0.04 0.06 0.01 -0.04 0.06 0.01 15 1 0.34 -0.21 -0.08 0.47 -0.27 -0.11 0.47 -0.27 -0.11 16 1 0.01 0.55 -0.03 -0.02 -0.42 0.02 -0.02 -0.43 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 110.861771352.207551373.20566 X 0.99998 0.00351 -0.00545 Y -0.00345 0.99993 0.01121 Z 0.00549 -0.01119 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78128 0.06405 0.06307 Rotational constants (GHZ): 16.27920 1.33466 1.31425 Zero-point vibrational energy 374125.3 (Joules/Mol) 89.41810 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.13 116.09 174.04 317.27 502.02 (Kelvin) 568.01 665.25 900.52 963.32 1134.22 1350.16 1350.41 1352.55 1355.16 1442.52 1487.29 1490.43 1500.31 1536.84 1731.39 1800.25 1854.85 1904.70 1926.58 1932.31 1991.06 2120.65 2124.31 2171.07 2192.05 2490.83 2495.49 4346.88 4360.63 4402.21 4431.03 4510.47 4512.04 4539.14 4539.51 4651.86 4651.90 Zero-point correction= 0.142497 (Hartree/Particle) Thermal correction to Energy= 0.149845 Thermal correction to Enthalpy= 0.150789 Thermal correction to Gibbs Free Energy= 0.110912 Sum of electronic and zero-point Energies= -234.469215 Sum of electronic and thermal Energies= -234.461867 Sum of electronic and thermal Enthalpies= -234.460922 Sum of electronic and thermal Free Energies= -234.500800 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.029 25.457 83.929 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.252 19.495 17.976 Vibration 1 0.599 1.966 4.050 Vibration 2 0.600 1.962 3.874 Vibration 3 0.609 1.932 3.085 Vibration 4 0.647 1.810 1.955 Vibration 5 0.726 1.577 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 0.964038D-51 -51.015906 -117.468465 Total V=0 0.337237D+15 14.527935 33.451807 Vib (Bot) 0.203081D-63 -63.692330 -146.657010 Vib (Bot) 1 0.279450D+01 0.446304 1.027652 Vib (Bot) 2 0.255202D+01 0.406884 0.936884 Vib (Bot) 3 0.168904D+01 0.227640 0.524160 Vib (Bot) 4 0.896823D+00 -0.047293 -0.108897 Vib (Bot) 5 0.529137D+00 -0.276432 -0.636508 Vib (Bot) 6 0.453189D+00 -0.343721 -0.791447 Vib (Bot) 7 0.367135D+00 -0.435174 -1.002026 Vib (V=0) 0.710414D+02 1.851511 4.263262 Vib (V=0) 1 0.333888D+01 0.523600 1.205634 Vib (V=0) 2 0.310054D+01 0.491437 1.131575 Vib (V=0) 3 0.226149D+01 0.354395 0.816025 Vib (V=0) 4 0.152679D+01 0.183778 0.423166 Vib (V=0) 5 0.122800D+01 0.089199 0.205388 Vib (V=0) 6 0.117482D+01 0.069971 0.161114 Vib (V=0) 7 0.112031D+01 0.049339 0.113608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162415D+06 5.210627 11.997912 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012623 -0.000014554 -0.000007340 2 1 0.000001818 0.000004327 0.000004611 3 1 0.000008216 0.000006195 0.000004183 4 6 0.000017825 0.000003744 -0.000031038 5 1 -0.000007229 -0.000002080 0.000010392 6 6 -0.000011425 0.000013178 0.000031615 7 1 -0.000008610 0.000000149 -0.000003786 8 1 0.000001654 -0.000005008 -0.000003909 9 6 0.000011425 -0.000013178 -0.000031615 10 1 0.000008610 -0.000000149 0.000003786 11 1 -0.000001654 0.000005008 0.000003909 12 6 -0.000017825 -0.000003744 0.000031038 13 1 0.000007229 0.000002080 -0.000010392 14 6 0.000012623 0.000014554 0.000007340 15 1 -0.000008216 -0.000006195 -0.000004183 16 1 -0.000001818 -0.000004327 -0.000004611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031615 RMS 0.000012053 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 --- 0.00053 0.00068 0.00134 0.00354 0.01125 Eigenvalues --- 0.01253 0.01453 0.02848 0.02994 0.03449 Eigenvalues --- 0.04588 0.04841 0.06023 0.06192 0.06665 Eigenvalues --- 0.07627 0.08233 0.08785 0.08863 0.11714 Eigenvalues --- 0.13026 0.14216 0.15231 0.17126 0.17255 Eigenvalues --- 0.20255 0.21390 0.24097 0.30964 0.43231 Eigenvalues --- 0.51002 0.58303 0.58576 0.69752 0.74472 Eigenvalues --- 0.81589 0.82327 0.84095 0.95158 0.96736 Eigenvalues --- 1.48131 1.48151 Angle between quadratic step and forces= 76.99 degrees. ClnCor: largest displacement from symmetrization is 1.68D-11 for atom 16. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 5.55D-17 for atom 1. TrRot= 0.000000 0.000000 0.000000 -0.000003 0.000006 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.66791 -0.00001 0.00000 -0.00021 -0.00021 5.66770 Y1 0.38376 -0.00001 0.00000 -0.00005 -0.00008 0.38368 Z1 -0.28412 -0.00001 0.00000 -0.00022 -0.00025 -0.28437 X2 5.73972 0.00000 0.00000 -0.00040 -0.00039 5.73934 Y2 2.43636 0.00000 0.00000 -0.00003 -0.00006 2.43630 Z2 -0.39743 0.00000 0.00000 -0.00028 -0.00032 -0.39774 X3 7.41239 0.00001 0.00000 -0.00002 -0.00002 7.41237 Y3 -0.61774 0.00001 0.00000 0.00020 0.00016 -0.61757 Z3 -0.69884 0.00000 0.00000 -0.00005 -0.00010 -0.69894 X4 3.55169 0.00002 0.00000 -0.00008 -0.00008 3.55161 Y4 -0.83313 0.00000 0.00000 -0.00010 -0.00012 -0.83325 Z4 0.34116 -0.00003 0.00000 0.00007 0.00005 0.34121 X5 3.57212 -0.00001 0.00000 -0.00007 -0.00009 3.57204 Y5 -2.89458 0.00000 0.00000 -0.00008 -0.00010 -2.89468 Z5 0.42691 0.00001 0.00000 0.00059 0.00057 0.42748 X6 1.05885 -0.00001 0.00000 -0.00011 -0.00010 1.05874 Y6 0.40116 0.00001 0.00000 -0.00011 -0.00011 0.40104 Z6 0.92612 0.00003 0.00000 0.00020 0.00019 0.92631 X7 0.46084 -0.00001 0.00000 -0.00041 -0.00039 0.46045 Y7 -0.10040 0.00000 0.00000 -0.00036 -0.00037 -0.10076 Z7 2.85215 0.00000 0.00000 0.00002 0.00002 2.85216 X8 1.27229 0.00000 0.00000 -0.00007 -0.00005 1.27225 Y8 2.46466 -0.00001 0.00000 -0.00012 -0.00013 2.46453 Z8 0.88821 0.00000 0.00000 0.00038 0.00037 0.88858 X9 -1.05885 0.00001 0.00000 0.00011 0.00010 -1.05874 Y9 -0.40116 -0.00001 0.00000 0.00011 0.00011 -0.40104 Z9 -0.92612 -0.00003 0.00000 -0.00020 -0.00019 -0.92631 X10 -0.46084 0.00001 0.00000 0.00041 0.00039 -0.46045 Y10 0.10040 0.00000 0.00000 0.00036 0.00037 0.10076 Z10 -2.85215 0.00000 0.00000 -0.00002 -0.00002 -2.85216 X11 -1.27229 0.00000 0.00000 0.00007 0.00005 -1.27225 Y11 -2.46466 0.00001 0.00000 0.00012 0.00013 -2.46453 Z11 -0.88821 0.00000 0.00000 -0.00038 -0.00037 -0.88858 X12 -3.55169 -0.00002 0.00000 0.00008 0.00008 -3.55161 Y12 0.83313 0.00000 0.00000 0.00010 0.00012 0.83325 Z12 -0.34116 0.00003 0.00000 -0.00007 -0.00005 -0.34121 X13 -3.57212 0.00001 0.00000 0.00007 0.00009 -3.57204 Y13 2.89458 0.00000 0.00000 0.00008 0.00010 2.89468 Z13 -0.42691 -0.00001 0.00000 -0.00059 -0.00057 -0.42748 X14 -5.66791 0.00001 0.00000 0.00021 0.00021 -5.66770 Y14 -0.38376 0.00001 0.00000 0.00005 0.00008 -0.38368 Z14 0.28412 0.00001 0.00000 0.00022 0.00025 0.28437 X15 -7.41239 -0.00001 0.00000 0.00002 0.00002 -7.41237 Y15 0.61774 -0.00001 0.00000 -0.00020 -0.00016 0.61757 Z15 0.69884 0.00000 0.00000 0.00005 0.00010 0.69894 X16 -5.73972 0.00000 0.00000 0.00040 0.00039 -5.73934 Y16 -2.43636 0.00000 0.00000 0.00003 0.00006 -2.43630 Z16 0.39743 0.00000 0.00000 0.00028 0.00032 0.39774 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000571 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-1.500812D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RB3LYP|6-31G(d)|C6H10|AS12713|09-N ov-2015|0||# freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultra fine||react_anti2_freq_631Gd||0,1|C,2.99932817,0.20307801,-0.15034782| H,3.0373305,1.28926747,-0.21030893|H,3.9224702,-0.32689203,-0.36981234 |C,1.87947458,-0.44087472,0.18053367|H,1.89028628,-1.53174683,0.225912 4|C,0.56031789,0.21228231,0.49008138|H,0.24386498,-0.05312803,1.509290 46|H,0.67326928,1.30424313,0.47001878|C,-0.56031789,-0.21228231,-0.490 08138|H,-0.24386498,0.05312803,-1.50929046|H,-0.67326928,-1.30424313,- 0.47001878|C,-1.87947458,0.44087472,-0.18053367|H,-1.89028628,1.531746 83,-0.2259124|C,-2.99932817,-0.20307801,0.15034782|H,-3.9224702,0.3268 9203,0.36981234|H,-3.0373305,-1.28926747,0.21030893||Version=EM64W-G09 RevD.01|State=1-AG|HF=-234.6117117|RMSD=5.627e-009|RMSF=1.205e-005|Zer oPoint=0.1424968|Thermal=0.1498451|Dipole=0.,0.,0.|DipoleDeriv=-0.1430 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BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 0 hours 1 minutes 37.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 09 16:12:35 2015.