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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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 11-Feb-2010 ****************************************** %chk=F:\3rd Year Computational Lab\Module 3\Cope Rearrangement\khaiming_react_Ci _anti2_b3lyp_freq.chk --------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity --------------------------------------- 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=-5/1,2,3; 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; ---------------------------------- khaiming_react_Ci_anti2_b3lyp_freq ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.52052 -0.55208 -0.15303 H -1.09602 -0.2457 -1.03871 H -1.2355 -0.62458 0.67709 C 0.52052 0.55208 0.15303 H 1.09602 0.2457 1.03871 H 1.2355 0.62458 -0.67709 C -0.11259 1.89454 0.39732 H -0.80708 1.94494 1.23835 C 0.11259 -1.89454 -0.39732 H 0.80708 -1.94494 -1.23835 C -0.1001 -2.99057 0.33185 H -0.78197 -2.98849 1.18029 H 0.39317 -3.93298 0.10872 C 0.1001 2.99057 -0.33185 H 0.78197 2.98849 -1.18029 H -0.39317 3.93298 -0.10872 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 -0.520524 -0.552077 -0.153034 2 1 0 -1.096025 -0.245700 -1.038707 3 1 0 -1.235499 -0.624584 0.677090 4 6 0 0.520524 0.552077 0.153034 5 1 0 1.096025 0.245700 1.038707 6 1 0 1.235499 0.624584 -0.677090 7 6 0 -0.112593 1.894538 0.397321 8 1 0 -0.807082 1.944943 1.238348 9 6 0 0.112593 -1.894538 -0.397321 10 1 0 0.807082 -1.944943 -1.238348 11 6 0 -0.100095 -2.990570 0.331848 12 1 0 -0.781970 -2.988494 1.180288 13 1 0 0.393173 -3.932977 0.108716 14 6 0 0.100095 2.990570 -0.331848 15 1 0 0.781970 2.988494 -1.180288 16 1 0 -0.393173 3.932977 -0.108716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099766 0.000000 3 H 1.097977 1.762659 0.000000 4 C 1.548100 2.161001 2.177793 0.000000 5 H 2.161001 3.059772 2.514789 1.099766 0.000000 6 H 2.177793 2.514789 3.082216 1.097977 1.762659 7 C 2.540713 2.758611 2.772213 1.504232 2.142615 8 H 2.872833 3.172914 2.664774 2.209189 2.559120 9 C 1.504232 2.142615 2.141144 2.540713 2.758611 10 H 2.209189 2.559120 3.095866 2.872833 3.172914 11 C 2.521532 3.225618 2.646928 3.601040 3.521903 12 H 2.789665 3.541961 2.459058 3.909908 3.742582 13 H 3.511957 4.138876 3.731097 4.487080 4.338229 14 C 3.601040 3.521903 3.983856 2.521532 3.225618 15 H 3.909908 3.742582 4.535898 2.789665 3.541961 16 H 4.487080 4.338229 4.700890 3.511957 4.138876 6 7 8 9 10 6 H 0.000000 7 C 2.141144 0.000000 8 H 3.095866 1.091870 0.000000 9 C 2.772213 3.878049 4.273503 0.000000 10 H 2.664774 4.273503 4.885771 1.091870 0.000000 11 C 3.983856 4.885563 5.067629 1.333496 2.093281 12 H 4.535898 4.990501 4.933842 2.117979 3.076343 13 H 4.700890 5.856537 6.104639 2.118970 2.436839 14 C 2.646928 1.333496 2.093281 4.885563 5.067629 15 H 2.459058 2.117979 3.076343 4.990501 4.933842 16 H 3.731097 2.118970 2.436839 5.856537 6.104639 11 12 13 14 15 11 C 0.000000 12 H 1.088488 0.000000 13 H 1.086845 1.849669 0.000000 14 C 6.021181 6.230073 6.943738 0.000000 15 H 6.230073 6.613819 7.051202 1.088488 0.000000 16 H 6.943738 7.051202 7.908151 1.086845 1.849669 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 -0.520524 -0.552077 -0.153034 2 1 0 -1.096025 -0.245700 -1.038707 3 1 0 -1.235499 -0.624584 0.677090 4 6 0 0.520524 0.552077 0.153034 5 1 0 1.096025 0.245700 1.038707 6 1 0 1.235499 0.624584 -0.677090 7 6 0 -0.112593 1.894538 0.397321 8 1 0 -0.807082 1.944943 1.238348 9 6 0 0.112593 -1.894538 -0.397321 10 1 0 0.807082 -1.944943 -1.238348 11 6 0 -0.100095 -2.990570 0.331848 12 1 0 -0.781970 -2.988494 1.180288 13 1 0 0.393173 -3.932977 0.108716 14 6 0 0.100095 2.990570 -0.331848 15 1 0 0.781970 2.988494 -1.180288 16 1 0 -0.393173 3.932977 -0.108716 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2969856 1.3342890 1.3137202 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4757860589 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (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. 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. Keep R1 ints in memory in canonical form, NReq=19752336. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611705859 A.U. after 13 cycles Convg = 0.3409D-08 -V/T = 2.0103 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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 canonical form, NReq=19461596. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 7.51D+01 5.63D+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= 1.01D+01 7.50D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 1.72D-01 6.10D-02. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 1.44D-03 6.61D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 3.16D-06 2.47D-04. 23 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 3.25D-09 7.38D-06. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 3.67D-12 2.57D-07. 1 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 3.33D-15 7.14D-09. Inverted reduced A of dimension 162 with in-core refinement. Isotropic polarizability for W= 0.000000 63.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -0.80862 -0.76794 -0.70914 -0.63048 Alpha occ. eigenvalues -- -0.55585 -0.54727 -0.47478 -0.45815 -0.43915 Alpha occ. eigenvalues -- -0.40109 -0.39951 -0.38018 -0.35061 -0.33829 Alpha occ. eigenvalues -- -0.32900 -0.25907 -0.24666 Alpha virt. eigenvalues -- 0.02002 0.02734 0.11002 0.11366 0.12807 Alpha virt. eigenvalues -- 0.14704 0.15079 0.15789 0.18783 0.18824 Alpha virt. eigenvalues -- 0.19146 0.20595 0.24367 0.29685 0.31243 Alpha virt. eigenvalues -- 0.37520 0.37737 0.48792 0.51657 0.53039 Alpha virt. eigenvalues -- 0.53188 0.54845 0.58056 0.60547 0.60770 Alpha virt. eigenvalues -- 0.65092 0.66976 0.67849 0.68783 0.70384 Alpha virt. eigenvalues -- 0.74654 0.76274 0.79377 0.83502 0.84895 Alpha virt. eigenvalues -- 0.86700 0.87546 0.90048 0.90131 0.93155 Alpha virt. eigenvalues -- 0.93334 0.95933 0.96575 0.99387 1.10444 Alpha virt. eigenvalues -- 1.17488 1.18907 1.30421 1.30927 1.33637 Alpha virt. eigenvalues -- 1.37835 1.47343 1.48773 1.60972 1.62201 Alpha virt. eigenvalues -- 1.67706 1.71115 1.75448 1.85559 1.90209 Alpha virt. eigenvalues -- 1.91157 1.94127 1.98915 1.99923 2.01714 Alpha virt. eigenvalues -- 2.08923 2.13632 2.20144 2.23344 2.25394 Alpha virt. eigenvalues -- 2.34865 2.35740 2.41842 2.46339 2.51996 Alpha virt. eigenvalues -- 2.59866 2.61666 2.78502 2.78803 2.85111 Alpha virt. eigenvalues -- 2.93632 4.10562 4.12825 4.18613 4.32117 Alpha virt. eigenvalues -- 4.39369 4.51480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054548 0.363123 0.367811 0.351863 -0.043982 -0.038464 2 H 0.363123 0.596257 -0.035492 -0.043982 0.006295 -0.004588 3 H 0.367811 -0.035492 0.597687 -0.038464 -0.004588 0.005348 4 C 0.351863 -0.043982 -0.038464 5.054548 0.363123 0.367811 5 H -0.043982 0.006295 -0.004588 0.363123 0.596257 -0.035492 6 H -0.038464 -0.004588 0.005348 0.367811 -0.035492 0.597687 7 C -0.040976 0.000502 -0.002066 0.388361 -0.032442 -0.037930 8 H -0.002119 -0.000167 0.004051 -0.056922 -0.001930 0.005398 9 C 0.388361 -0.032442 -0.037930 -0.040976 0.000502 -0.002066 10 H -0.056922 -0.001930 0.005398 -0.002119 -0.000167 0.004051 11 C -0.032326 0.000786 -0.006765 -0.001567 0.001635 0.000083 12 H -0.012424 0.000155 0.007093 0.000191 0.000065 0.000019 13 H 0.004904 -0.000208 0.000054 -0.000103 -0.000050 0.000005 14 C -0.001567 0.001635 0.000083 -0.032326 0.000786 -0.006765 15 H 0.000191 0.000065 0.000019 -0.012424 0.000155 0.007093 16 H -0.000103 -0.000050 0.000005 0.004904 -0.000208 0.000054 7 8 9 10 11 12 1 C -0.040976 -0.002119 0.388361 -0.056922 -0.032326 -0.012424 2 H 0.000502 -0.000167 -0.032442 -0.001930 0.000786 0.000155 3 H -0.002066 0.004051 -0.037930 0.005398 -0.006765 0.007093 4 C 0.388361 -0.056922 -0.040976 -0.002119 -0.001567 0.000191 5 H -0.032442 -0.001930 0.000502 -0.000167 0.001635 0.000065 6 H -0.037930 0.005398 -0.002066 0.004051 0.000083 0.000019 7 C 4.770321 0.367104 0.003951 0.000031 -0.000046 -0.000007 8 H 0.367104 0.610166 0.000031 0.000006 0.000000 0.000000 9 C 0.003951 0.000031 4.770321 0.367104 0.684981 -0.035258 10 H 0.000031 0.000006 0.367104 0.610166 -0.047492 0.006120 11 C -0.000046 0.000000 0.684981 -0.047492 5.007082 0.368714 12 H -0.000007 0.000000 -0.035258 0.006120 0.368714 0.574892 13 H 0.000002 0.000000 -0.024703 -0.008197 0.365375 -0.043766 14 C 0.684981 -0.047492 -0.000046 0.000000 -0.000001 0.000000 15 H -0.035258 0.006120 -0.000007 0.000000 0.000000 0.000000 16 H -0.024703 -0.008197 0.000002 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.004904 -0.001567 0.000191 -0.000103 2 H -0.000208 0.001635 0.000065 -0.000050 3 H 0.000054 0.000083 0.000019 0.000005 4 C -0.000103 -0.032326 -0.012424 0.004904 5 H -0.000050 0.000786 0.000155 -0.000208 6 H 0.000005 -0.006765 0.007093 0.000054 7 C 0.000002 0.684981 -0.035258 -0.024703 8 H 0.000000 -0.047492 0.006120 -0.008197 9 C -0.024703 -0.000046 -0.000007 0.000002 10 H -0.008197 0.000000 0.000000 0.000000 11 C 0.365375 -0.000001 0.000000 0.000000 12 H -0.043766 0.000000 0.000000 0.000000 13 H 0.568436 0.000000 0.000000 0.000000 14 C 0.000000 5.007082 0.368714 0.365375 15 H 0.000000 0.368714 0.574892 -0.043766 16 H 0.000000 0.365375 -0.043766 0.568436 Mulliken atomic charges: 1 1 C -0.301918 2 H 0.150040 3 H 0.137754 4 C -0.301918 5 H 0.150040 6 H 0.137754 7 C -0.041825 8 H 0.123951 9 C -0.041825 10 H 0.123951 11 C -0.340459 12 H 0.134206 13 H 0.138251 14 C -0.340459 15 H 0.134206 16 H 0.138251 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014124 4 C -0.014124 7 C 0.082126 9 C 0.082126 11 C -0.068002 14 C -0.068002 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.103840 2 H -0.043881 3 H -0.041180 4 C 0.103840 5 H -0.043881 6 H -0.041180 7 C 0.069883 8 H -0.013592 9 C 0.069883 10 H -0.013592 11 C -0.106846 12 H 0.017942 13 H 0.013834 14 C -0.106846 15 H 0.017942 16 H 0.013834 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018780 2 H 0.000000 3 H 0.000000 4 C 0.018780 5 H 0.000000 6 H 0.000000 7 C 0.056291 8 H 0.000000 9 C 0.056291 10 H 0.000000 11 C -0.075070 12 H 0.000000 13 H 0.000000 14 C -0.075070 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.5579 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= -38.9070 YY= -38.3649 ZZ= -37.4475 XY= -0.9994 XZ= -2.2944 YZ= -0.5592 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6672 YY= -0.1251 ZZ= 0.7923 XY= -0.9994 XZ= -2.2944 YZ= -0.5592 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= -97.7295 YYYY= -1036.3056 ZZZZ= -95.6998 XXXY= -13.0196 XXXZ= 5.0793 YYYX= -37.7796 YYYZ= 0.9047 ZZZX= 4.0640 ZZZY= 12.6787 XXYY= -204.5384 XXZZ= -29.5261 YYZZ= -199.1673 XXYZ= 3.7709 YYXZ= -13.7309 ZZXY= -2.7520 N-N= 2.114757860589D+02 E-N=-9.649180707001D+02 KE= 2.322229813622D+02 Symmetry AG KE= 1.176807904629D+02 Symmetry AU KE= 1.145421908993D+02 Exact polarizability: 44.562 -1.382 92.603 -10.216 -13.326 52.711 Approx polarizability: 62.545 0.360 115.955 -15.981 -25.735 80.563 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 --- -28.0529 -5.5945 -0.0005 -0.0004 -0.0001 7.2315 Low frequencies --- 74.9225 80.2305 119.9501 Diagonal vibrational polarizability: 2.6058158 1.5952791 2.1482231 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 -- 74.9225 80.2305 119.8174 Red. masses -- 2.7880 2.6122 2.4681 Frc consts -- 0.0092 0.0099 0.0209 IR Inten -- 0.0312 0.1081 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.03 0.10 -0.09 -0.01 0.16 -0.02 0.06 -0.13 2 1 0.10 0.06 0.10 -0.17 0.05 0.24 0.15 0.18 -0.21 3 1 0.09 0.03 0.09 -0.01 -0.11 0.22 -0.17 0.06 -0.26 4 6 0.10 0.03 0.10 -0.09 -0.01 0.16 0.02 -0.06 0.13 5 1 0.10 0.06 0.10 -0.17 0.05 0.24 -0.15 -0.18 0.21 6 1 0.09 0.03 0.09 -0.01 -0.11 0.22 0.17 -0.06 0.26 7 6 0.07 0.03 0.06 -0.05 0.05 -0.04 0.08 -0.03 0.11 8 1 0.23 0.10 0.18 -0.16 0.18 -0.14 0.20 0.06 0.21 9 6 0.07 0.03 0.06 -0.05 0.05 -0.04 -0.08 0.03 -0.11 10 1 0.23 0.10 0.18 -0.16 0.18 -0.14 -0.20 -0.06 -0.21 11 6 -0.16 -0.06 -0.15 0.13 -0.04 -0.12 0.07 0.13 0.07 12 1 -0.33 -0.13 -0.28 0.24 -0.17 -0.03 0.20 0.23 0.18 13 1 -0.19 -0.07 -0.19 0.16 0.02 -0.29 0.05 0.11 0.13 14 6 -0.16 -0.06 -0.15 0.13 -0.04 -0.12 -0.07 -0.13 -0.07 15 1 -0.33 -0.13 -0.28 0.24 -0.17 -0.03 -0.20 -0.23 -0.18 16 1 -0.19 -0.07 -0.19 0.16 0.02 -0.29 -0.05 -0.11 -0.13 4 5 6 AU AG AG Frequencies -- 219.3833 348.4642 392.8283 Red. masses -- 1.7644 2.4982 1.9813 Frc consts -- 0.0500 0.1787 0.1801 IR Inten -- 0.1586 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.02 0.05 -0.06 0.07 0.06 -0.08 0.06 -0.02 2 1 0.07 0.10 0.12 -0.16 0.12 0.14 0.11 0.08 -0.14 3 1 0.18 0.03 0.10 0.06 0.06 0.16 -0.21 0.23 -0.12 4 6 0.13 0.02 0.05 0.06 -0.07 -0.06 0.08 -0.06 0.02 5 1 0.07 0.10 0.12 0.16 -0.12 -0.14 -0.11 -0.08 0.14 6 1 0.18 0.03 0.10 -0.06 -0.06 -0.16 0.21 -0.23 0.12 7 6 -0.07 -0.04 -0.08 -0.03 -0.17 -0.03 0.11 -0.03 -0.10 8 1 -0.31 -0.17 -0.27 -0.22 -0.30 -0.18 0.02 -0.12 -0.16 9 6 -0.07 -0.04 -0.08 0.03 0.17 0.03 -0.11 0.03 0.10 10 1 -0.31 -0.17 -0.27 0.22 0.30 0.18 -0.02 0.12 0.16 11 6 -0.05 0.02 0.02 -0.01 0.16 -0.02 0.06 -0.09 -0.01 12 1 0.18 0.17 0.20 -0.21 0.11 -0.18 0.02 -0.39 -0.04 13 1 -0.27 -0.08 -0.08 0.15 0.21 0.11 0.29 0.07 -0.15 14 6 -0.05 0.02 0.02 0.01 -0.16 0.02 -0.06 0.09 0.01 15 1 0.18 0.17 0.20 0.21 -0.11 0.18 -0.02 0.39 0.04 16 1 -0.27 -0.08 -0.08 -0.15 -0.21 -0.11 -0.29 -0.07 0.15 7 8 9 AU AG AU Frequencies -- 461.3300 625.8821 669.3993 Red. masses -- 1.9584 1.5549 1.4793 Frc consts -- 0.2456 0.3589 0.3905 IR Inten -- 2.8980 0.0000 19.9132 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.10 -0.06 0.04 0.03 0.02 -0.06 -0.03 -0.01 2 1 0.21 0.05 -0.18 0.16 -0.09 -0.10 0.05 -0.18 -0.13 3 1 -0.10 0.29 -0.16 -0.08 0.11 -0.08 -0.17 -0.06 -0.11 4 6 0.04 0.10 -0.06 -0.04 -0.03 -0.02 -0.06 -0.03 -0.01 5 1 0.21 0.05 -0.18 -0.16 0.09 0.10 0.05 -0.18 -0.13 6 1 -0.10 0.29 -0.16 0.08 -0.11 0.08 -0.17 -0.06 -0.11 7 6 -0.09 0.00 0.10 -0.06 -0.08 -0.10 0.10 0.04 0.07 8 1 -0.16 -0.03 0.04 0.20 -0.03 0.12 -0.15 -0.01 -0.14 9 6 -0.09 0.00 0.10 0.06 0.08 0.10 0.10 0.04 0.07 10 1 -0.16 -0.03 0.04 -0.20 0.03 -0.12 -0.15 -0.01 -0.14 11 6 0.03 -0.10 0.00 -0.01 0.03 -0.03 -0.01 0.01 -0.02 12 1 0.16 -0.34 0.10 0.25 0.05 0.18 0.22 0.14 0.17 13 1 0.09 -0.01 -0.27 -0.33 -0.05 -0.37 -0.39 -0.12 -0.27 14 6 0.03 -0.10 0.00 0.01 -0.03 0.03 -0.01 0.01 -0.02 15 1 0.16 -0.34 0.10 -0.25 -0.05 -0.18 0.22 0.14 0.17 16 1 0.09 -0.01 -0.27 0.33 0.05 0.37 -0.39 -0.12 -0.27 10 11 12 AU AU AG Frequencies -- 787.3214 937.9633 938.3666 Red. masses -- 1.2184 2.0387 1.3585 Frc consts -- 0.4450 1.0568 0.7048 IR Inten -- 4.1494 9.2884 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.08 -0.07 0.14 0.02 -0.05 0.01 0.01 2 1 0.45 0.15 -0.15 -0.07 0.16 0.03 0.01 0.02 -0.02 3 1 -0.38 -0.05 -0.26 -0.07 0.18 0.02 -0.08 0.08 -0.01 4 6 0.01 -0.04 0.08 -0.07 0.14 0.02 0.05 -0.01 -0.01 5 1 0.45 0.15 -0.15 -0.07 0.16 0.03 -0.01 -0.02 0.02 6 1 -0.38 -0.05 -0.26 -0.07 0.18 0.02 0.08 -0.08 0.01 7 6 -0.02 -0.01 -0.04 0.07 -0.06 -0.02 0.01 0.02 0.02 8 1 0.01 0.09 -0.01 0.03 0.04 -0.06 0.00 -0.09 0.02 9 6 -0.02 -0.01 -0.04 0.07 -0.06 -0.02 -0.01 -0.02 -0.02 10 1 0.01 0.09 -0.01 0.03 0.04 -0.06 0.00 0.09 -0.02 11 6 0.01 0.02 -0.01 0.00 -0.11 -0.04 0.10 0.00 0.05 12 1 -0.03 0.10 -0.04 0.12 0.32 0.06 -0.34 0.04 -0.29 13 1 0.04 0.01 0.11 -0.03 -0.25 0.44 -0.43 -0.23 -0.15 14 6 0.01 0.02 -0.01 0.00 -0.11 -0.04 -0.10 0.00 -0.05 15 1 -0.03 0.10 -0.04 0.12 0.32 0.06 0.34 -0.04 0.29 16 1 0.04 0.01 0.11 -0.03 -0.25 0.44 0.43 0.23 0.15 13 14 15 AU AG AG Frequencies -- 940.0032 940.4670 1002.9386 Red. masses -- 1.4040 1.4105 1.8511 Frc consts -- 0.7310 0.7350 1.0971 IR Inten -- 64.4122 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.01 0.09 -0.01 -0.05 -0.04 0.15 -0.07 2 1 -0.01 0.06 0.01 -0.07 0.04 0.07 -0.26 0.39 0.16 3 1 -0.03 0.05 0.00 0.20 -0.18 0.04 0.19 0.03 0.12 4 6 -0.02 0.04 0.01 -0.09 0.01 0.05 0.04 -0.15 0.07 5 1 -0.01 0.06 0.01 0.07 -0.04 -0.07 0.26 -0.39 -0.16 6 1 -0.03 0.05 0.00 -0.20 0.18 -0.04 -0.19 -0.03 -0.12 7 6 -0.01 -0.03 -0.03 0.04 -0.02 0.01 -0.07 0.02 0.00 8 1 0.02 0.02 -0.01 -0.03 0.22 -0.07 -0.19 0.14 -0.10 9 6 -0.01 -0.03 -0.03 -0.04 0.02 -0.01 0.07 -0.02 0.00 10 1 0.02 0.02 -0.01 0.03 -0.22 0.07 0.19 -0.14 0.10 11 6 0.10 0.00 0.07 0.00 0.06 0.06 0.00 -0.06 0.01 12 1 -0.36 -0.04 -0.30 -0.14 -0.38 -0.06 0.18 0.02 0.16 13 1 -0.41 -0.21 -0.19 0.00 0.16 -0.39 -0.16 -0.13 -0.04 14 6 0.10 0.00 0.07 0.00 -0.06 -0.06 0.00 0.06 -0.01 15 1 -0.36 -0.04 -0.30 0.14 0.38 0.06 -0.18 -0.02 -0.16 16 1 -0.41 -0.21 -0.19 0.00 -0.16 0.39 0.16 0.13 0.04 16 17 18 AG AU AG Frequencies -- 1033.7476 1035.9955 1042.7835 Red. masses -- 2.4983 1.0885 1.3206 Frc consts -- 1.5730 0.6883 0.8461 IR Inten -- 0.0000 19.5838 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.14 0.08 -0.01 0.01 0.00 0.06 0.00 0.04 2 1 0.29 0.15 0.02 -0.02 0.11 0.04 0.12 -0.04 -0.01 3 1 0.12 0.35 0.03 -0.02 -0.08 -0.03 -0.04 0.05 -0.04 4 6 -0.20 -0.14 -0.08 -0.01 0.01 0.00 -0.06 0.00 -0.04 5 1 -0.29 -0.15 -0.02 -0.02 0.11 0.04 -0.12 0.04 0.01 6 1 -0.12 -0.35 -0.03 -0.02 -0.08 -0.03 0.04 -0.05 0.04 7 6 0.01 0.02 0.02 -0.03 -0.02 -0.04 0.08 0.02 0.05 8 1 0.16 0.04 0.15 0.43 0.05 0.33 -0.43 -0.20 -0.35 9 6 -0.01 -0.02 -0.02 -0.03 -0.02 -0.04 -0.08 -0.02 -0.05 10 1 -0.16 -0.04 -0.15 0.43 0.05 0.33 0.43 0.20 0.35 11 6 0.02 -0.03 0.00 0.00 0.00 0.01 0.01 0.01 0.00 12 1 -0.20 0.02 -0.18 0.26 0.01 0.22 0.22 0.10 0.17 13 1 0.13 -0.03 0.24 -0.16 -0.03 -0.18 -0.14 -0.05 -0.11 14 6 -0.02 0.03 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 15 1 0.20 -0.02 0.18 0.26 0.01 0.22 -0.22 -0.10 -0.17 16 1 -0.13 0.03 -0.24 -0.16 -0.03 -0.18 0.14 0.05 0.11 19 20 21 AU AG AU Frequencies -- 1067.2625 1202.8573 1250.4222 Red. masses -- 1.3477 2.0946 1.4165 Frc consts -- 0.9044 1.7856 1.3049 IR Inten -- 9.5844 0.0000 0.8030 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.01 -0.08 0.02 0.12 -0.02 0.03 0.07 2 1 0.00 -0.30 -0.07 0.18 0.07 -0.04 0.01 -0.42 -0.11 3 1 0.10 0.28 0.07 -0.30 0.25 -0.05 -0.08 0.45 0.05 4 6 0.04 -0.06 -0.01 0.08 -0.02 -0.12 -0.02 0.03 0.07 5 1 0.00 -0.30 -0.07 -0.18 -0.07 0.04 0.01 -0.42 -0.11 6 1 0.10 0.28 0.07 0.30 -0.25 0.05 -0.08 0.45 0.05 7 6 -0.08 0.03 0.03 -0.10 0.07 0.09 0.04 -0.06 -0.07 8 1 0.03 0.40 0.10 -0.13 0.29 0.05 0.10 -0.07 -0.02 9 6 -0.08 0.03 0.03 0.10 -0.07 -0.09 0.04 -0.06 -0.07 10 1 0.03 0.40 0.10 0.13 -0.29 -0.05 0.10 -0.07 -0.02 11 6 0.03 -0.01 -0.03 -0.04 0.05 0.03 -0.03 0.04 0.02 12 1 0.04 0.29 -0.03 0.02 -0.26 0.08 0.00 -0.14 0.04 13 1 -0.11 -0.12 0.13 0.10 0.17 -0.20 0.09 0.13 -0.11 14 6 0.03 -0.01 -0.03 0.04 -0.05 -0.03 -0.03 0.04 0.02 15 1 0.04 0.29 -0.03 -0.02 0.26 -0.08 0.00 -0.14 0.04 16 1 -0.11 -0.12 0.13 -0.10 -0.17 0.20 0.09 0.13 -0.11 22 23 24 AU AG AG Frequencies -- 1288.0845 1323.0767 1337.6035 Red. masses -- 1.2791 1.1045 1.2606 Frc consts -- 1.2504 1.1392 1.3289 IR Inten -- 6.3250 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.08 -0.03 -0.01 0.02 -0.04 0.01 0.00 -0.04 2 1 0.08 0.47 0.09 -0.18 -0.44 -0.09 -0.09 -0.14 -0.03 3 1 0.08 0.42 0.12 0.13 0.38 0.11 0.12 0.23 0.07 4 6 -0.04 -0.08 -0.03 0.01 -0.02 0.04 -0.01 0.00 0.04 5 1 0.08 0.47 0.09 0.18 0.44 0.09 0.09 0.14 0.03 6 1 0.08 0.42 0.12 -0.13 -0.38 -0.11 -0.12 -0.23 -0.07 7 6 0.05 -0.01 0.00 0.01 0.02 0.00 -0.04 0.02 0.05 8 1 -0.03 0.17 -0.07 -0.06 0.24 -0.07 0.04 -0.54 0.16 9 6 0.05 -0.01 0.00 -0.01 -0.02 0.00 0.04 -0.02 -0.05 10 1 -0.03 0.17 -0.07 0.06 -0.24 0.07 -0.04 0.54 -0.16 11 6 -0.02 0.01 0.02 0.02 0.02 -0.03 -0.04 -0.01 0.06 12 1 0.02 -0.05 0.04 0.00 0.13 -0.05 0.01 -0.25 0.10 13 1 0.00 0.04 -0.09 0.03 0.04 -0.05 0.01 0.02 -0.02 14 6 -0.02 0.01 0.02 -0.02 -0.02 0.03 0.04 0.01 -0.06 15 1 0.02 -0.05 0.04 0.00 -0.13 0.05 -0.01 0.25 -0.10 16 1 0.00 0.04 -0.09 -0.03 -0.04 0.05 -0.01 -0.02 0.02 25 26 27 AU AG AG Frequencies -- 1341.8107 1382.3963 1473.0993 Red. masses -- 1.2425 1.4111 1.1806 Frc consts -- 1.3181 1.5888 1.5094 IR Inten -- 1.4452 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 0.00 0.13 0.03 0.02 0.03 0.00 2 1 -0.02 -0.07 -0.02 -0.13 -0.44 -0.08 -0.15 0.02 0.10 3 1 0.01 -0.20 -0.04 -0.15 -0.43 -0.14 -0.14 -0.09 -0.13 4 6 0.02 0.03 -0.01 0.00 -0.13 -0.03 -0.02 -0.03 0.00 5 1 -0.02 -0.07 -0.02 0.13 0.44 0.08 0.15 -0.02 -0.10 6 1 0.01 -0.20 -0.04 0.15 0.43 0.14 0.14 0.09 0.13 7 6 0.03 0.00 -0.05 0.00 -0.01 0.03 -0.01 0.07 -0.03 8 1 -0.06 0.55 -0.16 -0.01 -0.01 0.02 0.05 -0.17 0.03 9 6 0.03 0.00 -0.05 0.00 0.01 -0.03 0.01 -0.07 0.03 10 1 -0.06 0.55 -0.16 0.01 0.01 -0.02 -0.05 0.17 -0.03 11 6 -0.04 -0.03 0.06 0.00 -0.01 0.01 -0.01 -0.01 0.02 12 1 0.01 -0.30 0.11 0.00 -0.14 0.02 -0.09 0.39 -0.06 13 1 -0.02 -0.03 0.06 -0.03 -0.06 0.11 0.22 0.21 -0.36 14 6 -0.04 -0.03 0.06 0.00 0.01 -0.01 0.01 0.01 -0.02 15 1 0.01 -0.30 0.11 0.00 0.14 -0.02 0.09 -0.39 0.06 16 1 -0.02 -0.03 0.06 0.03 0.06 -0.11 -0.22 -0.21 0.36 28 29 30 AU AG AU Frequencies -- 1475.6036 1508.3497 1522.6702 Red. masses -- 1.1823 1.1110 1.1070 Frc consts -- 1.5168 1.4893 1.5122 IR Inten -- 1.5210 0.0000 5.6255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.05 0.03 0.00 -0.06 0.02 0.00 2 1 0.10 -0.01 -0.06 0.38 -0.04 -0.29 0.39 -0.02 -0.29 3 1 0.07 0.08 0.08 0.32 -0.20 0.29 0.34 -0.16 0.31 4 6 -0.01 -0.03 0.01 0.05 -0.03 0.00 -0.06 0.02 0.00 5 1 0.10 -0.01 -0.06 -0.38 0.04 0.29 0.39 -0.02 -0.29 6 1 0.07 0.08 0.08 -0.32 0.20 -0.29 0.34 -0.16 0.31 7 6 -0.01 0.07 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 8 1 0.05 -0.20 0.04 -0.01 -0.05 0.00 0.01 0.02 0.01 9 6 -0.01 0.07 -0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 10 1 0.05 -0.20 0.04 0.01 0.05 0.00 0.01 0.02 0.01 11 6 0.01 0.02 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 12 1 0.09 -0.41 0.06 -0.02 0.12 -0.01 -0.01 0.08 0.00 13 1 -0.23 -0.22 0.37 0.06 0.06 -0.11 0.04 0.04 -0.07 14 6 0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 15 1 0.09 -0.41 0.06 0.02 -0.12 0.01 -0.01 0.08 0.00 16 1 -0.23 -0.22 0.37 -0.06 -0.06 0.11 0.04 0.04 -0.07 31 32 33 AG AU AG Frequencies -- 1731.1388 1734.3412 3021.4250 Red. masses -- 4.4646 4.5172 1.0616 Frc consts -- 7.8830 8.0055 5.7102 IR Inten -- 0.0000 18.1049 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.01 -0.05 0.01 -0.04 0.01 -0.02 2 1 -0.01 0.10 0.02 0.02 -0.07 -0.01 0.32 -0.18 0.51 3 1 0.02 -0.11 0.01 -0.02 0.13 0.00 0.20 0.03 -0.25 4 6 0.00 -0.04 0.01 0.01 -0.05 0.01 0.04 -0.01 0.02 5 1 0.01 -0.10 -0.02 0.02 -0.07 -0.01 -0.32 0.18 -0.51 6 1 -0.02 0.11 -0.01 -0.02 0.13 0.00 -0.20 -0.03 0.25 7 6 0.02 0.26 -0.13 0.02 0.27 -0.13 0.00 0.00 0.00 8 1 0.13 -0.25 -0.05 0.13 -0.26 -0.05 -0.01 0.00 0.01 9 6 -0.02 -0.26 0.13 0.02 0.27 -0.13 0.00 0.00 0.00 10 1 -0.13 0.25 0.05 0.13 -0.26 -0.05 0.01 0.00 -0.01 11 6 0.04 0.22 -0.14 -0.04 -0.22 0.14 0.00 0.00 0.00 12 1 0.16 -0.31 -0.07 -0.16 0.31 0.07 -0.01 0.00 0.01 13 1 -0.21 0.03 0.24 0.21 -0.04 -0.24 0.00 0.00 0.00 14 6 -0.04 -0.22 0.14 -0.04 -0.22 0.14 0.00 0.00 0.00 15 1 -0.16 0.31 0.07 -0.16 0.31 0.07 0.01 0.00 -0.01 16 1 0.21 -0.03 -0.24 0.21 -0.04 -0.24 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3030.9459 3059.6286 3079.7942 Red. masses -- 1.0612 1.0985 1.1027 Frc consts -- 5.7436 6.0586 6.1623 IR Inten -- 53.5292 0.0000 35.9134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.02 0.02 0.01 -0.06 0.02 0.01 -0.06 2 1 0.30 -0.17 0.48 0.17 -0.09 0.25 0.20 -0.10 0.30 3 1 0.24 0.03 -0.30 -0.41 -0.04 0.48 -0.38 -0.04 0.44 4 6 -0.05 0.01 -0.02 -0.02 -0.01 0.06 0.02 0.01 -0.06 5 1 0.30 -0.17 0.48 -0.17 0.09 -0.25 0.20 -0.10 0.30 6 1 0.24 0.03 -0.30 0.41 0.04 -0.48 -0.38 -0.04 0.44 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 8 1 -0.01 0.00 0.01 -0.03 0.00 0.04 0.07 0.00 -0.09 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 10 1 -0.01 0.00 0.01 0.03 0.00 -0.04 0.07 0.00 -0.09 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 37 38 39 AG AU AU Frequencies -- 3135.7572 3136.8523 3155.4960 Red. masses -- 1.0835 1.0835 1.0661 Frc consts -- 6.2771 6.2814 6.2546 IR Inten -- 0.0000 56.0223 14.7810 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 1 -0.02 0.01 -0.03 0.03 -0.02 0.04 0.01 -0.01 0.01 3 1 0.03 0.00 -0.03 -0.07 -0.01 0.08 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.02 -0.01 0.03 0.03 -0.02 0.04 0.01 -0.01 0.01 6 1 -0.03 0.00 0.03 -0.07 -0.01 0.08 0.00 0.00 0.00 7 6 0.04 0.00 -0.04 0.04 0.00 -0.04 0.01 0.00 -0.01 8 1 -0.43 0.03 0.52 -0.43 0.03 0.52 -0.10 0.01 0.13 9 6 -0.04 0.00 0.04 0.04 0.00 -0.04 0.01 0.00 -0.01 10 1 0.43 -0.03 -0.52 -0.43 0.03 0.52 -0.10 0.01 0.13 11 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.03 0.03 12 1 0.06 0.00 -0.07 -0.06 0.00 0.07 0.35 -0.01 -0.43 13 1 -0.08 0.14 0.04 0.08 -0.14 -0.04 -0.19 0.35 0.09 14 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.03 0.03 15 1 -0.06 0.00 0.07 -0.06 0.00 0.07 0.35 -0.01 -0.43 16 1 0.08 -0.14 -0.04 0.08 -0.14 -0.04 -0.19 0.35 0.09 40 41 42 AG AG AU Frequencies -- 3155.7553 3233.9856 3234.0125 Red. masses -- 1.0664 1.1155 1.1156 Frc consts -- 6.2573 6.8740 6.8742 IR Inten -- 0.0000 0.0000 45.4748 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 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 7 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 8 1 -0.11 0.01 0.13 -0.05 0.00 0.06 -0.05 0.00 0.06 9 6 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 10 1 0.11 -0.01 -0.13 0.05 0.00 -0.06 -0.05 0.00 0.06 11 6 0.01 0.03 -0.03 -0.04 0.04 0.04 0.04 -0.04 -0.04 12 1 -0.35 0.01 0.43 0.27 0.00 -0.33 -0.27 0.00 0.33 13 1 0.19 -0.35 -0.09 0.25 -0.48 -0.11 -0.25 0.48 0.11 14 6 -0.01 -0.03 0.03 0.04 -0.04 -0.04 0.04 -0.04 -0.04 15 1 0.35 -0.01 -0.43 -0.27 0.00 0.33 -0.27 0.00 0.33 16 1 -0.19 0.35 0.09 -0.25 0.48 0.11 -0.25 0.48 0.11 ------------------- - 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 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 -- 110.740801352.586411373.76380 X 0.02722 -0.66219 0.74884 Y 0.99941 0.03356 -0.00665 Z -0.02073 0.74858 0.66272 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78213 0.06404 0.06305 Rotational constants (GHZ): 16.29699 1.33429 1.31372 Zero-point vibrational energy 374037.7 (Joules/Mol) 89.39715 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.80 115.43 172.39 315.64 501.36 (Kelvin) 565.19 663.75 900.50 963.12 1132.78 1349.52 1350.10 1352.45 1353.12 1443.00 1487.33 1490.56 1500.33 1535.55 1730.64 1799.08 1853.26 1903.61 1924.51 1930.56 1988.96 2119.46 2123.06 2170.18 2190.78 2490.72 2495.33 4347.15 4360.85 4402.12 4431.13 4511.65 4513.23 4540.05 4540.42 4652.98 4653.02 Zero-point correction= 0.142463 (Hartree/Particle) Thermal correction to Energy= 0.149819 Thermal correction to Enthalpy= 0.150763 Thermal correction to Gibbs Free Energy= 0.110874 Sum of electronic and zero-point Energies= -234.469242 Sum of electronic and thermal Energies= -234.461887 Sum of electronic and thermal Enthalpies= -234.460943 Sum of electronic and thermal Free Energies= -234.500831 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.013 25.476 83.952 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.235 19.514 18.000 Vibration 1 0.599 1.966 4.020 Vibration 2 0.600 1.963 3.885 Vibration 3 0.609 1.933 3.103 Vibration 4 0.647 1.812 1.964 Vibration 5 0.726 1.578 1.173 Vibration 6 0.760 1.486 0.989 Vibration 7 0.819 1.336 0.762 Q Log10(Q) Ln(Q) Total Bot 0.100328D-50 -50.998580 -117.428569 Total V=0 0.338770D+15 14.529905 33.456343 Vib (Bot) 0.211390D-63 -63.674916 -146.616912 Vib (Bot) 1 0.275085D+01 0.439467 1.011909 Vib (Bot) 2 0.256681D+01 0.409393 0.942663 Vib (Bot) 3 0.170565D+01 0.231889 0.533944 Vib (Bot) 4 0.901868D+00 -0.044857 -0.103287 Vib (Bot) 5 0.529992D+00 -0.275731 -0.634894 Vib (Bot) 6 0.456095D+00 -0.340945 -0.785055 Vib (Bot) 7 0.368285D+00 -0.433816 -0.998898 Vib (V=0) 0.713787D+02 1.853569 4.268000 Vib (V=0) 1 0.329592D+01 0.517977 1.192685 Vib (V=0) 2 0.311505D+01 0.493465 1.136246 Vib (V=0) 3 0.227742D+01 0.357444 0.823044 Vib (V=0) 4 0.153120D+01 0.185031 0.426049 Vib (V=0) 5 0.122862D+01 0.089419 0.205894 Vib (V=0) 6 0.117677D+01 0.070693 0.162776 Vib (V=0) 7 0.112099D+01 0.049603 0.114216 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162382D+06 5.210539 11.997709 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039629 0.000006837 -0.000010014 2 1 -0.000003377 0.000006341 0.000008478 3 1 0.000012028 0.000000922 0.000007771 4 6 0.000039629 -0.000006837 0.000010014 5 1 0.000003377 -0.000006341 -0.000008478 6 1 -0.000012028 -0.000000922 -0.000007771 7 6 -0.000015057 0.000016743 -0.000029770 8 1 0.000013907 -0.000005235 0.000010166 9 6 0.000015057 -0.000016743 0.000029770 10 1 -0.000013907 0.000005235 -0.000010166 11 6 0.000017739 0.000013663 -0.000000460 12 1 -0.000002244 -0.000000140 0.000010530 13 1 -0.000009445 -0.000008144 0.000007996 14 6 -0.000017739 -0.000013663 0.000000460 15 1 0.000002244 0.000000140 -0.000010530 16 1 0.000009445 0.000008144 -0.000007996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039629 RMS 0.000013846 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. Eigenvalues --- 0.00055 0.00067 0.00132 0.00350 0.01124 Eigenvalues --- 0.01238 0.01445 0.02834 0.02986 0.03441 Eigenvalues --- 0.04591 0.04840 0.06018 0.06189 0.06647 Eigenvalues --- 0.07622 0.08219 0.08783 0.08859 0.11701 Eigenvalues --- 0.13011 0.14215 0.15218 0.17131 0.17266 Eigenvalues --- 0.20254 0.21401 0.24105 0.30957 0.43233 Eigenvalues --- 0.51004 0.58310 0.58584 0.69708 0.74469 Eigenvalues --- 0.81592 0.82360 0.84093 0.95213 0.96771 Eigenvalues --- 1.48161 1.48183 Angle between quadratic step and forces= 73.70 degrees. ClnCor: largest displacement from symmetrization is 1.05D-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 0.000004 -0.000005 0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.98365 -0.00004 0.00000 -0.00007 -0.00006 -0.98370 Y1 -1.04327 0.00001 0.00000 0.00007 0.00006 -1.04321 Z1 -0.28919 -0.00001 0.00000 -0.00017 -0.00017 -0.28936 X2 -2.07119 0.00000 0.00000 0.00013 0.00014 -2.07104 Y2 -0.46431 0.00001 0.00000 0.00029 0.00028 -0.46403 Z2 -1.96287 0.00001 0.00000 -0.00019 -0.00020 -1.96307 X3 -2.33475 0.00001 0.00000 -0.00007 -0.00006 -2.33482 Y3 -1.18029 0.00000 0.00000 0.00002 0.00000 -1.18030 Z3 1.27952 0.00001 0.00000 -0.00020 -0.00021 1.27931 X4 0.98365 0.00004 0.00000 0.00007 0.00006 0.98370 Y4 1.04327 -0.00001 0.00000 -0.00007 -0.00006 1.04321 Z4 0.28919 0.00001 0.00000 0.00017 0.00017 0.28936 X5 2.07119 0.00000 0.00000 -0.00013 -0.00014 2.07104 Y5 0.46431 -0.00001 0.00000 -0.00029 -0.00028 0.46403 Z5 1.96287 -0.00001 0.00000 0.00019 0.00020 1.96307 X6 2.33475 -0.00001 0.00000 0.00007 0.00006 2.33482 Y6 1.18029 0.00000 0.00000 -0.00002 0.00000 1.18030 Z6 -1.27952 -0.00001 0.00000 0.00020 0.00021 -1.27931 X7 -0.21277 -0.00002 0.00000 -0.00007 -0.00011 -0.21288 Y7 3.58016 0.00002 0.00000 -0.00007 -0.00007 3.58009 Z7 0.75083 -0.00003 0.00000 0.00009 0.00009 0.75092 X8 -1.52516 0.00001 0.00000 0.00026 0.00022 -1.52495 Y8 3.67541 -0.00001 0.00000 -0.00010 -0.00012 3.67529 Z8 2.34014 0.00001 0.00000 0.00037 0.00036 2.34050 X9 0.21277 0.00002 0.00000 0.00007 0.00011 0.21288 Y9 -3.58016 -0.00002 0.00000 0.00007 0.00007 -3.58009 Z9 -0.75083 0.00003 0.00000 -0.00009 -0.00009 -0.75092 X10 1.52516 -0.00001 0.00000 -0.00026 -0.00022 1.52495 Y10 -3.67541 0.00001 0.00000 0.00010 0.00012 -3.67529 Z10 -2.34014 -0.00001 0.00000 -0.00037 -0.00036 -2.34050 X11 -0.18915 0.00002 0.00000 0.00015 0.00020 -0.18895 Y11 -5.65136 0.00001 0.00000 0.00017 0.00017 -5.65119 Z11 0.62710 0.00000 0.00000 0.00006 0.00006 0.62716 X12 -1.47771 0.00000 0.00000 0.00012 0.00016 -1.47755 Y12 -5.64743 0.00000 0.00000 0.00036 0.00034 -5.64709 Z12 2.23042 0.00001 0.00000 0.00006 0.00006 2.23048 X13 0.74299 -0.00001 0.00000 -0.00014 -0.00008 0.74291 Y13 -7.43225 -0.00001 0.00000 -0.00003 -0.00002 -7.43227 Z13 0.20544 0.00001 0.00000 0.00021 0.00022 0.20566 X14 0.18915 -0.00002 0.00000 -0.00015 -0.00020 0.18895 Y14 5.65136 -0.00001 0.00000 -0.00017 -0.00017 5.65119 Z14 -0.62710 0.00000 0.00000 -0.00006 -0.00006 -0.62716 X15 1.47771 0.00000 0.00000 -0.00012 -0.00016 1.47755 Y15 5.64743 0.00000 0.00000 -0.00036 -0.00034 5.64709 Z15 -2.23042 -0.00001 0.00000 -0.00006 -0.00006 -2.23048 X16 -0.74299 0.00001 0.00000 0.00014 0.00008 -0.74291 Y16 7.43225 0.00001 0.00000 0.00003 0.00002 7.43227 Z16 -0.20544 -0.00001 0.00000 -0.00021 -0.00022 -0.20566 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000365 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-1.459842D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-01|Freq|RB3LYP|6-31G(d)|C6H10|KMT07|11-Feb-2010|0|| # freq b3lyp/6-31g(d) geom=connectivity||khaiming_react_Ci_anti2_b3lyp _freq||0,1|C,-0.52052353,-0.55207696,-0.15303428|H,-1.09602462,-0.2457 0021,-1.03870695|H,-1.235499,-0.62458403,0.67709024|C,0.52052353,0.552 07696,0.15303428|H,1.09602462,0.24570021,1.03870695|H,1.235499,0.62458 403,-0.67709024|C,-0.11259336,1.8945379,0.39732144|H,-0.80708233,1.944 94256,1.23834789|C,0.11259336,-1.8945379,-0.39732144|H,0.80708233,-1.9 4494256,-1.23834789|C,-0.10009511,-2.99057042,0.33184829|H,-0.78197011 ,-2.98849388,1.18028767|H,0.39317285,-3.932977,0.10871588|C,0.10009511 ,2.99057042,-0.33184829|H,0.78197011,2.98849388,-1.18028767|H,-0.39317 285,3.932977,-0.10871588||Version=IA32W-G09RevA.02|State=1-AG|HF=-234. 6117059|RMSD=3.409e-009|RMSF=1.385e-005|ZeroPoint=0.1424634|Thermal=0. 1498185|Dipole=0.,0.,0.|DipoleDeriv=0.135074,0.0973291,0.0298647,0.014 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opportunity. -- Oprah Winfrey Job cpu time: 0 days 0 hours 9 minutes 4.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 11 15:13:08 2010.