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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 10-Dec-2009 ****************************************** %chk=C:\Documents and Settings\em207\My Documents\Computing labs\Module 3\Cope R earangement\Input\anti_2_frequency.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; ---------------- anti_2_frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.99807 0.22529 0.13508 H -3.92342 -0.2836 0.39198 H -3.03122 1.31314 0.11741 C -1.88114 -0.44548 -0.14918 H -1.89655 -1.53675 -0.11652 C -0.55938 0.17852 -0.50439 H -0.24358 -0.1609 -1.50161 H -0.66814 1.26951 -0.56304 C 0.55938 -0.17852 0.50439 H 0.66814 -1.26951 0.56304 H 0.24358 0.1609 1.50161 C 1.88114 0.44548 0.14918 H 1.89655 1.53675 0.11652 C 2.99807 -0.22529 -0.13508 H 3.92342 0.2836 -0.39198 H 3.03122 -1.31314 -0.11741 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 -2.998068 0.225285 0.135081 2 1 0 -3.923421 -0.283597 0.391975 3 1 0 -3.031217 1.313144 0.117410 4 6 0 -1.881138 -0.445480 -0.149185 5 1 0 -1.896552 -1.536749 -0.116524 6 6 0 -0.559382 0.178522 -0.504390 7 1 0 -0.243578 -0.160903 -1.501609 8 1 0 -0.668138 1.269514 -0.563038 9 6 0 0.559382 -0.178522 0.504390 10 1 0 0.668138 -1.269514 0.563038 11 1 0 0.243578 0.160903 1.501609 12 6 0 1.881138 0.445480 0.149185 13 1 0 1.896552 1.536749 0.116524 14 6 0 2.998068 -0.225285 -0.135081 15 1 0 3.923421 0.283597 -0.391975 16 1 0 3.031217 -1.313144 -0.117410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086846 0.000000 3 H 1.088507 1.849594 0.000000 4 C 1.333517 2.118957 2.118140 0.000000 5 H 2.093182 2.436629 3.076375 1.091866 0.000000 6 C 2.521567 3.511948 2.789976 1.504190 2.209212 7 H 3.227245 4.140285 3.544709 2.142810 2.558073 8 H 2.646953 3.731095 2.459482 2.140993 3.095721 9 C 3.599292 4.485444 3.907329 2.540584 2.874357 10 H 3.982291 4.699331 4.533645 2.772201 2.666619 11 H 3.518496 4.335060 3.737372 2.758122 3.174985 12 C 4.884193 5.855203 4.988495 3.877829 4.274433 13 H 5.067306 6.104230 4.932839 4.274433 4.887571 14 C 6.019108 6.941772 6.227583 4.884193 5.067306 15 H 6.941772 7.906277 7.048860 5.855203 6.104230 16 H 6.227583 7.048860 6.611023 4.988495 4.932839 6 7 8 9 10 6 C 0.000000 7 H 1.099721 0.000000 8 H 1.097967 1.762742 0.000000 9 C 1.548144 2.160807 2.177847 0.000000 10 H 2.177847 2.514560 3.082263 1.097967 0.000000 11 H 2.160807 3.059443 2.514560 1.099721 1.762742 12 C 2.540584 2.758122 2.772201 1.504190 2.140993 13 H 2.874357 3.174985 2.666619 2.209212 3.095721 14 C 3.599292 3.518496 3.982291 2.521567 2.646953 15 H 4.485444 4.335060 4.699331 3.511948 3.731095 16 H 3.907329 3.737372 4.533645 2.789976 2.459482 11 12 13 14 15 11 H 0.000000 12 C 2.142810 0.000000 13 H 2.558073 1.091866 0.000000 14 C 3.227245 1.333517 2.093182 0.000000 15 H 4.140285 2.118957 2.436629 1.086846 0.000000 16 H 3.544709 2.118140 3.076375 1.088507 1.849594 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 -2.998068 0.225285 0.135081 2 1 0 -3.923421 -0.283597 0.391975 3 1 0 -3.031217 1.313144 0.117410 4 6 0 -1.881138 -0.445480 -0.149185 5 1 0 -1.896552 -1.536749 -0.116524 6 6 0 -0.559382 0.178522 -0.504390 7 1 0 -0.243578 -0.160903 -1.501609 8 1 0 -0.668138 1.269514 -0.563038 9 6 0 0.559382 -0.178522 0.504390 10 1 0 0.668138 -1.269514 0.563038 11 1 0 0.243578 0.160903 1.501609 12 6 0 1.881138 0.445480 0.149185 13 1 0 1.896552 1.536749 0.116524 14 6 0 2.998068 -0.225285 -0.135081 15 1 0 3.923421 0.283597 -0.391975 16 1 0 3.031217 -1.313144 -0.117410 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706100 1.3349192 1.3145435 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 211.4885686742 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) (AU) (AG) (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) = -234.611702786 A.U. after 13 cycles Convg = 0.2166D-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= 7.63D+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 7.74D-04. 21 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.39D-08 2.88D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 7.34D-11 9.94D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.05D-13 4.36D-08. Inverted reduced A of dimension 161 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 -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63051 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47486 -0.45811 -0.43915 Alpha occ. eigenvalues -- -0.40099 -0.39954 -0.38019 -0.35063 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18783 0.18829 Alpha virt. eigenvalues -- 0.19137 0.20590 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37743 0.48796 0.51644 0.53033 Alpha virt. eigenvalues -- 0.53182 0.54847 0.58045 0.60564 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67848 0.68782 0.70381 Alpha virt. eigenvalues -- 0.74650 0.76293 0.79363 0.83500 0.84899 Alpha virt. eigenvalues -- 0.86693 0.87554 0.90041 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95921 0.96569 0.99380 1.10446 Alpha virt. eigenvalues -- 1.17509 1.18920 1.30465 1.30976 1.33681 Alpha virt. eigenvalues -- 1.37829 1.47345 1.48763 1.60917 1.62160 Alpha virt. eigenvalues -- 1.67723 1.71127 1.75443 1.85539 1.90204 Alpha virt. eigenvalues -- 1.91171 1.94119 1.98940 1.99924 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13630 2.20150 2.23359 2.25374 Alpha virt. eigenvalues -- 2.34895 2.35735 2.41820 2.46366 2.51928 Alpha virt. eigenvalues -- 2.59881 2.61735 2.78447 2.78811 2.85132 Alpha virt. eigenvalues -- 2.93619 4.10563 4.12836 4.18607 4.32167 Alpha virt. eigenvalues -- 4.39387 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007037 0.365378 0.368722 0.684998 -0.047490 -0.032351 2 H 0.365378 0.568443 -0.043775 -0.024702 -0.008201 0.004904 3 H 0.368722 -0.043775 0.574895 -0.035273 0.006120 -0.012410 4 C 0.684998 -0.024702 -0.035273 4.770364 0.367102 0.388354 5 H -0.047490 -0.008201 0.006120 0.367102 0.610139 -0.056889 6 C -0.032351 0.004904 -0.012410 0.388354 -0.056889 5.054573 7 H 0.000825 -0.000207 0.000154 -0.032383 -0.001959 0.363102 8 H -0.006777 0.000054 0.007090 -0.037936 0.005400 0.367797 9 C -0.001603 -0.000103 0.000191 -0.041045 -0.002103 0.351923 10 H 0.000082 0.000005 0.000020 -0.002063 0.004040 -0.038447 11 H 0.001655 -0.000051 0.000066 0.000499 -0.000168 -0.043998 12 C -0.000045 0.000002 -0.000008 0.003961 0.000030 -0.041045 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002103 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001603 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 0.000825 -0.006777 -0.001603 0.000082 0.001655 -0.000045 2 H -0.000207 0.000054 -0.000103 0.000005 -0.000051 0.000002 3 H 0.000154 0.007090 0.000191 0.000020 0.000066 -0.000008 4 C -0.032383 -0.037936 -0.041045 -0.002063 0.000499 0.003961 5 H -0.001959 0.005400 -0.002103 0.004040 -0.000168 0.000030 6 C 0.363102 0.367797 0.351923 -0.038447 -0.043998 -0.041045 7 H 0.596267 -0.035492 -0.043998 -0.004591 0.006300 0.000499 8 H -0.035492 0.597700 -0.038447 0.005352 -0.004591 -0.002063 9 C -0.043998 -0.038447 5.054573 0.367797 0.363102 0.388354 10 H -0.004591 0.005352 0.367797 0.597700 -0.035492 -0.037936 11 H 0.006300 -0.004591 0.363102 -0.035492 0.596267 -0.032383 12 C 0.000499 -0.002063 0.388354 -0.037936 -0.032383 4.770364 13 H -0.000168 0.004040 -0.056889 0.005400 -0.001959 0.367102 14 C 0.001655 0.000082 -0.032351 -0.006777 0.000825 0.684998 15 H -0.000051 0.000005 0.004904 0.000054 -0.000207 -0.024702 16 H 0.000066 0.000020 -0.012410 0.007090 0.000154 -0.035273 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 -0.002103 -0.001603 -0.000103 0.000191 7 H -0.000168 0.001655 -0.000051 0.000066 8 H 0.004040 0.000082 0.000005 0.000020 9 C -0.056889 -0.032351 0.004904 -0.012410 10 H 0.005400 -0.006777 0.000054 0.007090 11 H -0.001959 0.000825 -0.000207 0.000154 12 C 0.367102 0.684998 -0.024702 -0.035273 13 H 0.610139 -0.047490 -0.008201 0.006120 14 C -0.047490 5.007037 0.365378 0.368722 15 H -0.008201 0.365378 0.568443 -0.043775 16 H 0.006120 0.368722 -0.043775 0.574895 Mulliken atomic charges: 1 1 C -0.340432 2 H 0.138252 3 H 0.134207 4 C -0.041853 5 H 0.123974 6 C -0.301896 7 H 0.149982 8 H 0.137767 9 C -0.301896 10 H 0.137767 11 H 0.149982 12 C -0.041853 13 H 0.123974 14 C -0.340432 15 H 0.138252 16 H 0.134207 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067973 4 C 0.082120 6 C -0.014148 9 C -0.014148 12 C 0.082120 14 C -0.067973 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.106864 2 H 0.013846 3 H 0.017941 4 C 0.069930 5 H -0.013611 6 C 0.103701 7 H -0.043759 8 H -0.041185 9 C 0.103701 10 H -0.041185 11 H -0.043759 12 C 0.069930 13 H -0.013611 14 C -0.106864 15 H 0.013846 16 H 0.017941 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.075076 2 H 0.000000 3 H 0.000000 4 C 0.056320 5 H 0.000000 6 C 0.018757 7 H 0.000000 8 H 0.000000 9 C 0.018757 10 H 0.000000 11 H 0.000000 12 C 0.056320 13 H 0.000000 14 C -0.075076 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.1823 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= -38.3818 YY= -35.7636 ZZ= -40.5729 XY= 0.0857 XZ= -1.1518 YZ= 0.1035 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1423 YY= 2.4758 ZZ= -2.3335 XY= 0.0857 XZ= -1.1518 YZ= 0.1035 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= -1038.2637 YYYY= -100.1724 ZZZZ= -84.2147 XXXY= 8.2024 XXXZ= -27.9362 YYYX= 0.5330 YYYZ= 0.9528 ZZZX= 0.2223 ZZZY= 2.0428 XXYY= -187.2631 XXZZ= -215.7670 YYZZ= -33.3411 XXYZ= -1.7351 YYXZ= -0.3433 ZZXY= 0.8922 N-N= 2.114885686742D+02 E-N=-9.649437966030D+02 KE= 2.322230913582D+02 Symmetry AG KE= 1.176805818045D+02 Symmetry AU KE= 1.145425095537D+02 Exact polarizability: 93.120 -8.575 58.951 -9.521 1.161 37.812 Approx polarizability: 117.150 -19.632 87.973 -15.908 4.361 53.970 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 --- -18.6790 -11.7127 -0.0011 -0.0008 -0.0008 1.8595 Low frequencies --- 72.7290 80.1448 120.0218 Diagonal vibrational polarizability: 1.5918790 0.9643983 3.7808368 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 -- 72.7290 80.1448 120.0174 Red. masses -- 2.7183 2.6707 2.4714 Frc consts -- 0.0085 0.0101 0.0210 IR Inten -- 0.0185 0.1187 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.22 0.04 0.18 0.01 -0.13 -0.02 -0.10 2 1 0.07 -0.02 0.26 -0.02 0.33 0.10 -0.11 -0.07 -0.12 3 1 0.10 0.00 0.45 0.19 0.18 -0.11 -0.23 -0.02 -0.27 4 6 -0.02 0.00 -0.10 -0.05 0.00 0.05 -0.03 0.04 0.13 5 1 -0.07 -0.01 -0.32 -0.19 0.01 0.17 0.06 0.04 0.28 6 6 -0.04 0.01 -0.13 0.01 -0.18 -0.05 -0.06 0.09 0.10 7 1 -0.05 0.03 -0.14 -0.05 -0.30 -0.03 -0.19 0.25 0.00 8 1 -0.04 0.01 -0.10 0.11 -0.18 -0.15 -0.06 0.10 0.29 9 6 -0.04 0.01 -0.13 0.01 -0.18 -0.05 0.06 -0.09 -0.10 10 1 -0.04 0.01 -0.10 0.11 -0.18 -0.15 0.06 -0.10 -0.29 11 1 -0.05 0.03 -0.14 -0.05 -0.30 -0.03 0.19 -0.25 0.00 12 6 -0.02 0.00 -0.10 -0.05 0.00 0.05 0.03 -0.04 -0.13 13 1 -0.07 -0.01 -0.32 -0.19 0.01 0.17 -0.06 -0.04 -0.28 14 6 0.05 -0.01 0.22 0.04 0.18 0.01 0.13 0.02 0.10 15 1 0.07 -0.02 0.26 -0.02 0.33 0.10 0.11 0.07 0.12 16 1 0.10 0.00 0.45 0.19 0.18 -0.11 0.23 0.02 0.27 4 5 6 AU AG AG Frequencies -- 219.7718 348.8488 394.2926 Red. masses -- 1.7686 2.4945 1.9800 Frc consts -- 0.0503 0.1789 0.1814 IR Inten -- 0.1592 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 1 0.08 -0.10 0.27 0.21 0.01 0.18 0.08 -0.29 0.15 3 1 -0.17 -0.05 -0.27 0.11 -0.01 -0.28 -0.38 -0.06 -0.01 4 6 0.04 0.02 0.10 0.17 0.01 0.04 0.03 0.15 -0.02 5 1 0.17 0.03 0.41 0.29 0.01 0.29 0.12 0.15 0.09 6 6 -0.02 0.04 -0.13 0.07 0.08 -0.01 0.06 0.03 -0.08 7 1 -0.10 -0.05 -0.13 0.11 0.22 -0.04 0.09 -0.17 0.00 8 1 -0.03 0.03 -0.21 0.05 0.09 0.16 0.23 0.04 -0.24 9 6 -0.02 0.04 -0.13 -0.07 -0.08 0.01 -0.06 -0.03 0.08 10 1 -0.03 0.03 -0.21 -0.05 -0.09 -0.16 -0.23 -0.04 0.24 11 1 -0.10 -0.05 -0.13 -0.11 -0.22 0.04 -0.09 0.17 0.00 12 6 0.04 0.02 0.10 -0.17 -0.01 -0.04 -0.03 -0.15 0.02 13 1 0.17 0.03 0.41 -0.29 -0.01 -0.29 -0.12 -0.15 -0.09 14 6 -0.01 -0.04 0.03 -0.16 0.01 0.02 0.08 0.05 -0.04 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 -- 461.6830 625.6697 669.4078 Red. masses -- 1.9584 1.5572 1.4833 Frc consts -- 0.2459 0.3592 0.3916 IR Inten -- 2.8940 0.0000 20.0231 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 0.00 0.26 0.10 0.05 0.09 0.49 0.13 -0.02 0.47 3 1 0.33 0.03 -0.18 -0.06 0.01 -0.31 -0.14 0.00 -0.28 4 6 0.00 -0.13 0.01 -0.08 -0.04 -0.11 -0.04 0.01 -0.12 5 1 0.04 -0.13 0.10 -0.03 -0.03 0.23 0.01 0.02 0.21 6 6 -0.10 0.06 0.00 -0.03 0.01 -0.04 0.03 -0.03 0.05 7 1 -0.06 0.27 -0.05 0.09 0.18 -0.06 0.18 0.13 0.04 8 1 -0.29 0.05 0.18 -0.11 0.01 0.11 0.06 -0.02 0.20 9 6 -0.10 0.06 0.00 0.03 -0.01 0.04 0.03 -0.03 0.05 10 1 -0.29 0.05 0.18 0.11 -0.01 -0.11 0.06 -0.02 0.20 11 1 -0.06 0.27 -0.05 -0.09 -0.18 0.06 0.18 0.13 0.04 12 6 0.00 -0.13 0.01 0.08 0.04 0.11 -0.04 0.01 -0.12 13 1 0.04 -0.13 0.10 0.03 0.03 -0.23 0.01 0.02 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 0.10 -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 -- 787.8000 938.1926 938.6559 Red. masses -- 1.2182 2.0457 1.3482 Frc consts -- 0.4455 1.0609 0.6999 IR Inten -- 4.0255 8.8862 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 1 0.00 -0.06 -0.10 -0.26 0.36 0.24 -0.20 0.08 -0.46 3 1 -0.10 0.01 0.05 0.32 -0.01 0.13 -0.02 -0.02 -0.46 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 0.05 -0.01 0.00 6 6 0.04 -0.05 -0.05 0.14 0.06 -0.04 0.01 0.03 -0.02 7 1 -0.16 0.39 -0.26 0.16 0.07 -0.04 0.02 0.00 -0.01 8 1 0.05 -0.02 0.46 0.18 0.07 -0.04 0.05 0.03 -0.04 9 6 0.04 -0.05 -0.05 0.14 0.06 -0.04 -0.01 -0.03 0.02 10 1 0.05 -0.02 0.46 0.18 0.07 -0.04 -0.05 -0.03 0.04 11 1 -0.16 0.39 -0.26 0.16 0.07 -0.04 -0.02 0.00 0.01 12 6 0.01 0.01 0.04 -0.06 -0.06 0.04 0.02 0.01 0.02 13 1 -0.09 0.01 0.00 0.04 -0.07 -0.02 -0.05 0.01 0.00 14 6 -0.02 0.01 0.00 -0.11 -0.03 -0.02 -0.01 0.01 -0.11 15 1 0.00 -0.06 -0.10 -0.26 0.36 0.24 0.20 -0.08 0.46 16 1 -0.10 0.01 0.05 0.32 -0.01 0.13 0.02 0.02 0.46 13 14 15 AU AG AG Frequencies -- 940.1167 941.7864 1002.0333 Red. masses -- 1.4019 1.4225 1.8519 Frc consts -- 0.7300 0.7434 1.0956 IR Inten -- 64.7365 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 1 0.21 -0.09 0.44 0.21 -0.32 -0.16 0.14 -0.07 0.15 3 1 0.04 0.02 0.47 -0.38 0.03 -0.06 -0.02 -0.02 -0.24 4 6 0.03 0.02 0.03 0.02 0.02 -0.03 0.02 0.04 -0.06 5 1 -0.02 0.02 -0.01 -0.23 0.03 0.07 0.14 0.04 -0.21 6 6 -0.04 -0.02 0.01 0.00 -0.10 0.04 -0.15 0.03 0.08 7 1 -0.06 -0.02 0.00 0.04 0.11 -0.01 -0.38 -0.30 0.11 8 1 -0.05 -0.02 0.02 -0.19 -0.10 0.19 -0.03 0.02 -0.22 9 6 -0.04 -0.02 0.01 0.00 0.10 -0.04 0.15 -0.03 -0.08 10 1 -0.05 -0.02 0.02 0.19 0.10 -0.19 0.03 -0.02 0.22 11 1 -0.06 -0.02 0.00 -0.04 -0.11 0.01 0.38 0.30 -0.11 12 6 0.03 0.02 0.03 -0.02 -0.02 0.03 -0.02 -0.04 0.06 13 1 -0.02 0.02 -0.01 0.23 -0.03 -0.07 -0.14 -0.04 0.21 14 6 0.00 0.01 -0.12 -0.06 -0.05 -0.02 -0.06 0.01 0.00 15 1 0.21 -0.09 0.44 -0.21 0.32 0.16 -0.14 0.07 -0.15 16 1 0.04 0.02 0.47 0.38 -0.03 0.06 0.02 0.02 0.24 16 17 18 AG AU AG Frequencies -- 1033.7538 1035.9777 1042.7209 Red. masses -- 2.5064 1.0877 1.3180 Frc consts -- 1.5781 0.6878 0.8443 IR Inten -- 0.0000 19.7407 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 0.00 0.01 0.00 0.01 2 1 -0.03 0.10 0.25 0.03 0.05 0.24 -0.05 0.00 -0.18 3 1 0.02 -0.02 -0.27 -0.02 -0.02 -0.34 0.10 0.00 0.27 4 6 -0.02 -0.01 -0.02 0.02 0.02 0.05 -0.02 0.01 -0.09 5 1 -0.03 -0.02 -0.22 -0.05 0.00 -0.54 0.20 0.02 0.55 6 6 0.15 -0.05 0.20 -0.01 0.00 0.01 0.00 0.00 0.07 7 1 0.15 -0.16 0.24 -0.11 -0.05 -0.01 -0.03 -0.09 0.09 8 1 0.35 -0.04 0.11 0.08 0.01 0.03 0.05 -0.01 -0.06 9 6 -0.15 0.05 -0.20 -0.01 0.00 0.01 0.00 0.00 -0.07 10 1 -0.35 0.04 -0.11 0.08 0.01 0.03 -0.05 0.01 0.06 11 1 -0.15 0.16 -0.24 -0.11 -0.05 -0.01 0.03 0.09 -0.09 12 6 0.02 0.01 0.02 0.02 0.02 0.05 0.02 -0.01 0.09 13 1 0.03 0.02 0.22 -0.05 0.00 -0.54 -0.20 -0.02 -0.55 14 6 0.03 0.02 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 15 1 0.03 -0.10 -0.25 0.03 0.05 0.24 0.05 0.00 0.18 16 1 -0.02 0.02 0.27 -0.02 -0.02 -0.34 -0.10 0.00 -0.27 19 20 21 AU AG AU Frequencies -- 1067.9426 1203.2108 1250.9480 Red. masses -- 1.3468 2.0979 1.4167 Frc consts -- 0.9050 1.7894 1.3061 IR Inten -- 9.5816 0.0000 0.5902 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 1 -0.13 0.17 -0.01 -0.18 0.21 0.04 -0.13 0.14 -0.01 3 1 0.29 -0.04 0.01 0.26 -0.04 -0.07 0.14 -0.02 -0.02 4 6 0.02 0.07 -0.04 0.06 0.13 -0.02 0.06 0.08 0.02 5 1 0.40 0.07 0.08 0.29 0.12 -0.07 0.07 0.08 -0.07 6 6 -0.06 -0.04 0.02 -0.02 -0.15 -0.01 -0.03 -0.07 -0.02 7 1 -0.30 -0.06 -0.04 -0.07 0.14 -0.12 0.46 0.11 0.07 8 1 0.27 0.00 0.13 -0.24 -0.15 0.27 -0.42 -0.10 0.04 9 6 -0.06 -0.04 0.02 0.02 0.15 0.01 -0.03 -0.07 -0.02 10 1 0.27 0.00 0.13 0.24 0.15 -0.27 -0.42 -0.10 0.04 11 1 -0.30 -0.06 -0.04 0.07 -0.14 0.12 0.46 0.11 0.07 12 6 0.02 0.07 -0.04 -0.06 -0.13 0.02 0.06 0.08 0.02 13 1 0.40 0.07 0.08 -0.29 -0.12 0.07 0.07 0.08 -0.07 14 6 -0.01 -0.05 0.01 0.05 0.05 -0.01 -0.04 -0.03 0.01 15 1 -0.13 0.17 -0.01 0.18 -0.21 -0.04 -0.13 0.14 -0.01 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 -- 1288.8400 1323.0257 1339.0621 Red. masses -- 1.2805 1.1077 1.2604 Frc consts -- 1.2532 1.1424 1.3316 IR Inten -- 6.4705 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 1 0.06 -0.08 -0.06 -0.04 0.06 0.00 0.03 -0.02 -0.01 3 1 -0.07 0.02 0.04 -0.14 0.03 0.04 -0.25 0.06 0.07 4 6 -0.02 -0.03 0.04 0.02 -0.01 0.01 -0.02 -0.06 0.00 5 1 0.18 -0.03 -0.07 0.26 -0.02 -0.10 0.53 -0.08 -0.13 6 6 -0.08 0.00 -0.04 -0.03 0.02 0.03 0.01 -0.04 -0.02 7 1 0.44 0.04 0.11 0.45 -0.02 0.20 -0.18 0.03 -0.11 8 1 0.45 0.06 0.13 -0.35 -0.02 -0.15 0.22 -0.01 0.14 9 6 -0.08 0.00 -0.04 0.03 -0.02 -0.03 -0.01 0.04 0.02 10 1 0.45 0.06 0.13 0.35 0.02 0.15 -0.22 0.01 -0.14 11 1 0.44 0.04 0.11 -0.45 0.02 -0.20 0.18 -0.03 0.11 12 6 -0.02 -0.03 0.04 -0.02 0.01 -0.01 0.02 0.06 0.00 13 1 0.18 -0.03 -0.07 -0.26 0.02 0.10 -0.53 0.08 0.13 14 6 0.01 0.03 -0.01 0.02 -0.03 0.00 0.01 -0.07 0.00 15 1 0.06 -0.08 -0.06 0.04 -0.06 0.00 -0.03 0.02 0.01 16 1 -0.07 0.02 0.04 0.14 -0.03 -0.04 0.25 -0.06 -0.07 25 26 27 AU AG AG Frequencies -- 1343.1343 1384.1091 1473.7070 Red. masses -- 1.2401 1.4035 1.1813 Frc consts -- 1.3181 1.5841 1.5116 IR Inten -- 1.3918 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 1 0.03 -0.06 -0.02 0.07 -0.11 -0.04 0.22 -0.41 -0.05 3 1 0.30 -0.07 -0.07 0.14 -0.01 -0.01 0.39 0.02 -0.11 4 6 -0.01 0.06 0.01 -0.01 0.02 0.02 -0.07 0.01 0.02 5 1 -0.55 0.07 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 0.01 0.03 0.41 0.00 0.14 0.01 0.17 -0.06 8 1 0.21 0.05 0.02 0.45 0.03 0.21 -0.09 -0.02 -0.19 9 6 -0.03 0.02 -0.01 0.12 0.03 0.02 -0.03 0.01 -0.01 10 1 0.21 0.05 0.02 -0.45 -0.03 -0.21 0.09 0.02 0.19 11 1 0.07 0.01 0.03 -0.41 0.00 -0.14 -0.01 -0.17 0.06 12 6 -0.01 0.06 0.01 0.01 -0.02 -0.02 0.07 -0.01 -0.02 13 1 -0.55 0.07 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 0.00 0.01 -0.02 0.00 15 1 0.03 -0.06 -0.02 -0.07 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 -- 1476.2192 1508.5687 1523.2187 Red. masses -- 1.1822 1.1099 1.1069 Frc consts -- 1.5179 1.4882 1.5131 IR Inten -- 1.5100 0.0000 5.6213 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 2 1 -0.23 0.43 0.05 -0.06 0.13 0.02 -0.04 0.08 0.01 3 1 -0.41 -0.02 0.11 -0.12 -0.01 0.02 -0.08 -0.01 0.01 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 -0.11 0.04 0.02 0.46 -0.13 0.00 0.47 -0.13 8 1 0.08 0.02 0.10 0.20 -0.03 -0.44 0.16 -0.03 -0.46 9 6 -0.03 0.01 -0.01 0.03 0.04 -0.04 -0.02 -0.04 0.05 10 1 0.08 0.02 0.10 -0.20 0.03 0.44 0.16 -0.03 -0.46 11 1 -0.01 -0.11 0.04 -0.02 -0.46 0.13 0.00 0.47 -0.13 12 6 0.07 -0.01 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 13 1 -0.20 -0.01 0.06 0.05 0.00 0.00 -0.02 0.00 -0.02 14 6 0.02 -0.03 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 15 1 -0.23 0.43 0.05 0.06 -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 -- 1730.9526 1734.2450 3021.6936 Red. masses -- 4.4551 4.5026 1.0619 Frc consts -- 7.8646 7.9788 5.7125 IR Inten -- 0.0000 18.1430 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 1 0.02 0.32 -0.02 -0.03 -0.32 0.02 0.00 0.00 0.00 3 1 -0.31 -0.17 0.09 0.30 0.17 -0.08 0.00 0.01 0.00 4 6 -0.26 0.11 0.07 0.27 -0.11 -0.07 0.00 0.00 0.00 5 1 0.25 0.13 -0.07 -0.26 -0.12 0.07 0.00 -0.02 0.00 6 6 0.04 -0.01 -0.01 -0.05 0.01 0.01 0.01 0.01 -0.05 7 1 0.10 0.03 0.00 -0.07 -0.03 0.01 -0.18 0.21 0.57 8 1 -0.11 -0.01 0.02 0.13 0.02 -0.02 0.04 -0.32 0.00 9 6 -0.04 0.01 0.01 -0.05 0.01 0.01 -0.01 -0.01 0.05 10 1 0.11 0.01 -0.02 0.13 0.02 -0.02 -0.04 0.32 0.00 11 1 -0.10 -0.03 0.00 -0.07 -0.03 0.01 0.18 -0.21 -0.57 12 6 0.26 -0.11 -0.07 0.27 -0.11 -0.07 0.00 0.00 0.00 13 1 -0.25 -0.13 0.07 -0.26 -0.12 0.07 0.00 0.02 0.00 14 6 -0.22 0.12 0.06 -0.22 0.12 0.06 0.00 0.00 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 -- 3031.3291 3060.2972 3080.3221 Red. masses -- 1.0613 1.0982 1.1025 Frc consts -- 5.7459 6.0599 6.1635 IR Inten -- 53.6393 0.0000 35.8427 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 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 3 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -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 0.00 6 6 0.01 0.02 -0.05 -0.01 0.06 0.02 0.01 -0.06 -0.03 7 1 -0.17 0.19 0.54 0.09 -0.09 -0.28 -0.10 0.11 0.34 8 1 0.04 -0.38 0.01 0.06 -0.63 0.03 -0.06 0.58 -0.03 9 6 0.01 0.02 -0.05 0.01 -0.06 -0.02 0.01 -0.06 -0.03 10 1 0.04 -0.38 0.01 -0.06 0.63 -0.03 -0.06 0.58 -0.03 11 1 -0.17 0.19 0.54 -0.09 0.09 0.28 -0.10 0.11 0.34 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 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 -- 3135.9210 3136.9794 3155.4726 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2773 6.2814 6.2550 IR Inten -- 0.0000 56.0533 14.7171 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 -0.14 -0.08 0.04 -0.14 -0.08 0.04 0.34 0.20 -0.09 3 1 0.00 0.10 0.00 0.00 0.09 0.00 0.01 -0.55 0.01 4 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00 5 1 0.01 0.67 -0.02 0.01 0.67 -0.02 0.00 0.16 0.00 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 -0.01 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 0.00 -0.04 0.00 -0.01 0.10 -0.01 0.00 0.01 0.00 11 1 0.01 -0.01 -0.03 -0.02 0.01 0.05 -0.01 0.00 0.01 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00 13 1 -0.01 -0.67 0.02 0.01 0.67 -0.02 0.00 0.16 0.00 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 -0.04 -0.14 -0.08 0.04 0.34 0.20 -0.09 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 -- 3155.7316 3233.8906 3233.9175 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2577 6.8734 6.8736 IR Inten -- 0.0000 0.0000 45.4820 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 1 -0.34 -0.20 0.09 0.47 0.26 -0.13 -0.47 -0.26 0.13 3 1 -0.01 0.55 -0.01 -0.02 0.42 -0.01 0.02 -0.43 0.01 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 0.00 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 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 0.17 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 14 6 -0.03 0.03 0.01 0.04 0.06 -0.01 0.04 0.06 -0.01 15 1 0.34 0.20 -0.09 -0.47 -0.26 0.13 -0.47 -0.26 0.13 16 1 0.01 -0.55 0.01 0.02 -0.42 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 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 -- 110.920321351.947941372.90333 X 0.99999 0.00041 -0.00539 Y -0.00009 0.99830 0.05832 Z 0.00541 -0.05832 0.99828 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78087 0.06407 0.06309 Rotational constants (GHZ): 16.27061 1.33492 1.31454 Zero-point vibrational energy 374110.2 (Joules/Mol) 89.41448 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.64 115.31 172.68 316.20 501.92 (Kelvin) 567.30 664.26 900.20 963.13 1133.47 1349.85 1350.51 1352.62 1355.02 1441.70 1487.34 1490.54 1500.24 1536.53 1731.15 1799.83 1854.35 1903.54 1926.61 1932.47 1991.42 2120.33 2123.95 2170.49 2191.57 2490.45 2495.19 4347.54 4361.40 4403.08 4431.89 4511.89 4513.41 4540.02 4540.39 4652.84 4652.88 Zero-point correction= 0.142491 (Hartree/Particle) Thermal correction to Energy= 0.149847 Thermal correction to Enthalpy= 0.150791 Thermal correction to Gibbs Free Energy= 0.110882 Sum of electronic and zero-point Energies= -234.469212 Sum of electronic and thermal Energies= -234.461856 Sum of electronic and thermal Enthalpies= -234.460912 Sum of electronic and thermal Free Energies= -234.500821 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.030 25.466 83.997 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.253 19.505 18.044 Vibration 1 0.599 1.967 4.078 Vibration 2 0.600 1.963 3.887 Vibration 3 0.609 1.933 3.100 Vibration 4 0.647 1.811 1.961 Vibration 5 0.726 1.578 1.171 Vibration 6 0.761 1.482 0.984 Vibration 7 0.819 1.335 0.761 Q Log10(Q) Ln(Q) Total Bot 0.995647D-51 -51.001895 -117.436202 Total V=0 0.346177D+15 14.539298 33.477971 Vib (Bot) 0.209728D-63 -63.678344 -146.624805 Vib (Bot) 1 0.283470D+01 0.452507 1.041937 Vib (Bot) 2 0.256959D+01 0.409863 0.943744 Vib (Bot) 3 0.170273D+01 0.231145 0.532230 Vib (Bot) 4 0.900128D+00 -0.045696 -0.105218 Vib (Bot) 5 0.529276D+00 -0.276318 -0.636245 Vib (Bot) 6 0.453921D+00 -0.343020 -0.789832 Vib (Bot) 7 0.367896D+00 -0.434276 -0.999956 Vib (V=0) 0.729204D+02 1.862849 4.289368 Vib (V=0) 1 0.337846D+01 0.528719 1.217420 Vib (V=0) 2 0.311778D+01 0.493845 1.137121 Vib (V=0) 3 0.227462D+01 0.356909 0.821813 Vib (V=0) 4 0.152967D+01 0.184599 0.425055 Vib (V=0) 5 0.122810D+01 0.089235 0.205470 Vib (V=0) 6 0.117531D+01 0.070153 0.161532 Vib (V=0) 7 0.112076D+01 0.049514 0.114010 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162425D+06 5.210652 11.997969 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014462 -0.000014287 0.000005808 2 1 -0.000009269 0.000006634 -0.000009542 3 1 -0.000002824 0.000005055 -0.000005256 4 6 -0.000020115 0.000006125 0.000027282 5 1 0.000008124 -0.000002151 -0.000016220 6 6 0.000014312 0.000015729 -0.000036006 7 1 0.000008529 0.000003577 0.000002480 8 1 -0.000001314 -0.000004103 0.000008718 9 6 -0.000014312 -0.000015729 0.000036006 10 1 0.000001314 0.000004103 -0.000008718 11 1 -0.000008529 -0.000003577 -0.000002480 12 6 0.000020115 -0.000006125 -0.000027282 13 1 -0.000008124 0.000002151 0.000016220 14 6 -0.000014462 0.000014287 -0.000005808 15 1 0.000009269 -0.000006634 0.000009542 16 1 0.000002824 -0.000005055 0.000005256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036006 RMS 0.000013204 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 --- 0.00052 0.00067 0.00132 0.00351 0.01123 Eigenvalues --- 0.01252 0.01447 0.02851 0.02996 0.03445 Eigenvalues --- 0.04584 0.04837 0.06021 0.06190 0.06673 Eigenvalues --- 0.07622 0.08234 0.08785 0.08858 0.11707 Eigenvalues --- 0.13024 0.14214 0.15229 0.17126 0.17253 Eigenvalues --- 0.20252 0.21386 0.24103 0.30956 0.43226 Eigenvalues --- 0.50991 0.58330 0.58568 0.69747 0.74482 Eigenvalues --- 0.81595 0.82359 0.84113 0.95198 0.96773 Eigenvalues --- 1.48124 1.48145 Angle between quadratic step and forces= 60.37 degrees. ClnCor: largest displacement from symmetrization is 1.22D-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 0.000002 0.000009 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.66553 0.00001 0.00000 0.00009 0.00009 -5.66544 Y1 0.42573 -0.00001 0.00000 -0.00003 -0.00005 0.42568 Z1 0.25527 0.00001 0.00000 0.00014 0.00019 0.25545 X2 -7.41419 -0.00001 0.00000 -0.00012 -0.00011 -7.41430 Y2 -0.53592 0.00001 0.00000 0.00020 0.00017 -0.53575 Z2 0.74073 -0.00001 0.00000 -0.00011 -0.00004 0.74069 X3 -5.72817 0.00000 0.00000 0.00017 0.00017 -5.72800 Y3 2.48148 0.00001 0.00000 -0.00001 -0.00003 2.48145 Z3 0.22187 -0.00001 0.00000 -0.00004 0.00001 0.22188 X4 -3.55484 -0.00002 0.00000 0.00004 0.00004 -3.55480 Y4 -0.84184 0.00001 0.00000 -0.00006 -0.00008 -0.84191 Z4 -0.28192 0.00003 0.00000 0.00010 0.00014 -0.28178 X5 -3.58396 0.00001 0.00000 0.00014 0.00015 -3.58382 Y5 -2.90404 0.00000 0.00000 -0.00008 -0.00010 -2.90413 Z5 -0.22020 -0.00002 0.00000 -0.00026 -0.00023 -0.22042 X6 -1.05708 0.00001 0.00000 0.00004 0.00003 -1.05705 Y6 0.33736 0.00002 0.00000 -0.00002 -0.00003 0.33733 Z6 -0.95316 -0.00004 0.00000 -0.00008 -0.00007 -0.95322 X7 -0.46030 0.00001 0.00000 0.00016 0.00014 -0.46016 Y7 -0.30406 0.00000 0.00000 -0.00009 -0.00009 -0.30415 Z7 -2.83763 0.00000 0.00000 0.00000 0.00000 -2.83762 X8 -1.26260 0.00000 0.00000 -0.00002 -0.00004 -1.26264 Y8 2.39903 0.00000 0.00000 -0.00005 -0.00005 2.39898 Z8 -1.06399 0.00001 0.00000 -0.00001 0.00000 -1.06399 X9 1.05708 -0.00001 0.00000 -0.00004 -0.00003 1.05705 Y9 -0.33736 -0.00002 0.00000 0.00002 0.00003 -0.33733 Z9 0.95316 0.00004 0.00000 0.00008 0.00007 0.95322 X10 1.26260 0.00000 0.00000 0.00002 0.00004 1.26264 Y10 -2.39903 0.00000 0.00000 0.00005 0.00005 -2.39898 Z10 1.06399 -0.00001 0.00000 0.00001 0.00000 1.06399 X11 0.46030 -0.00001 0.00000 -0.00016 -0.00014 0.46016 Y11 0.30406 0.00000 0.00000 0.00009 0.00009 0.30415 Z11 2.83763 0.00000 0.00000 0.00000 0.00000 2.83762 X12 3.55484 0.00002 0.00000 -0.00004 -0.00004 3.55480 Y12 0.84184 -0.00001 0.00000 0.00006 0.00008 0.84191 Z12 0.28192 -0.00003 0.00000 -0.00010 -0.00014 0.28178 X13 3.58396 -0.00001 0.00000 -0.00014 -0.00015 3.58382 Y13 2.90404 0.00000 0.00000 0.00008 0.00010 2.90413 Z13 0.22020 0.00002 0.00000 0.00026 0.00023 0.22042 X14 5.66553 -0.00001 0.00000 -0.00009 -0.00009 5.66544 Y14 -0.42573 0.00001 0.00000 0.00003 0.00005 -0.42568 Z14 -0.25527 -0.00001 0.00000 -0.00014 -0.00019 -0.25545 X15 7.41419 0.00001 0.00000 0.00012 0.00011 7.41430 Y15 0.53592 -0.00001 0.00000 -0.00020 -0.00017 0.53575 Z15 -0.74073 0.00001 0.00000 0.00011 0.00004 -0.74069 X16 5.72817 0.00000 0.00000 -0.00017 -0.00017 5.72800 Y16 -2.48148 -0.00001 0.00000 0.00001 0.00003 -2.48145 Z16 -0.22187 0.00001 0.00000 0.00004 -0.00001 -0.22188 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000225 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-1.501294D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-20|Freq|RB3LYP|6-31G(d)|C6H10|EM207|10-Dec-2009|0|| # freq b3lyp/6-31g(d) geom=connectivity||anti_2_frequency||0,1|C,-2.99 80683,0.22528549,0.13508086|H,-3.92342102,-0.28359721,0.39197527|H,-3. 03121661,1.31314441,0.11741024|C,-1.88113791,-0.44548035,-0.14918496|H ,-1.89655219,-1.53674932,-0.11652381|C,-0.55938235,0.17852198,-0.50438 97|H,-0.24357805,-0.16090253,-1.50160859|H,-0.66813799,1.26951414,-0.5 6303798|C,0.55938235,-0.17852198,0.5043897|H,0.66813799,-1.26951414,0. 56303798|H,0.24357805,0.16090253,1.50160859|C,1.88113791,0.44548035,0. 14918496|H,1.89655219,1.53674932,0.11652381|C,2.9980683,-0.22528549,-0 .13508086|H,3.92342102,0.28359721,-0.39197527|H,3.03121661,-1.31314441 ,-0.11741024||Version=IA32W-G09RevA.02|State=1-AG|HF=-234.6117028|RMSD =2.166e-009|RMSF=1.320e-005|ZeroPoint=0.142491|Thermal=0.149847|Dipole =0.,0.,0.|DipoleDeriv=-0.1427738,0.0569084,-0.068798,0.0193401,0.10284 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.00010161,0.00014421,-0.00009127,-0.00240696,-0.00090550,-0.00772104,0 .00008083,0.00027189,0.00017762,0.00127287,-0.00006811,-0.00017215,0.0 0072107,-0.00689767,0.00518279,0.00398255,-0.00039547,0.01114009,0.005 77681,0.00685197,-0.03633839,-0.00052192,0.00676109,0.00173476,-0.0076 1619,-0.00574690,0.02565376||-0.00001446,0.00001429,-0.00000581,0.0000 0927,-0.00000663,0.00000954,0.00000282,-0.00000506,0.00000526,0.000020 12,-0.00000613,-0.00002728,-0.00000812,0.00000215,0.00001622,-0.000014 31,-0.00001573,0.00003601,-0.00000853,-0.00000358,-0.00000248,0.000001 31,0.00000410,-0.00000872,0.00001431,0.00001573,-0.00003601,-0.0000013 1,-0.00000410,0.00000872,0.00000853,0.00000358,0.00000248,-0.00002012, 0.00000613,0.00002728,0.00000812,-0.00000215,-0.00001622,0.00001446,-0 .00001429,0.00000581,-0.00000927,0.00000663,-0.00000954,-0.00000282,0. 00000506,-0.00000526|||@ I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 0 hours 8 minutes 55.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 10 16:54:09 2009.