Entering Link 1 = C:\G03W\l1.exe PID= 3648. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 14-Dec-2010 ****************************************** %mem=250MB %chk=\\icfs16.cc.ic.ac.uk\so208\3rdyearlab\shane_anti2_freq.chk ---------------------------------------- # freq rb3lyp/6-31g(d) geom=connectivity ---------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 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; ----------------------------- 1,5-hexadiene frequency anti2 ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.56019 0.21117 0.49064 H -0.2432 -0.05619 1.50922 C 0.56019 -0.21117 -0.49064 H 0.2432 0.05619 -1.50922 H 0.67321 -1.30319 -0.47283 C 1.87937 0.44129 -0.18026 H 1.89072 1.53221 -0.22425 C 2.99886 -0.20349 0.15024 H 3.03622 -1.28976 0.20893 H 3.92217 0.3258 0.37057 H -0.67321 1.30319 0.47283 C -1.87937 -0.44129 0.18026 H -1.89072 -1.53221 0.22425 C -2.99886 0.20349 -0.15024 H -3.03622 1.28976 -0.20893 H -3.92217 -0.3258 -0.37057 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 -0.560189 0.211174 0.490644 2 1 0 -0.243203 -0.056187 1.509217 3 6 0 0.560189 -0.211174 -0.490644 4 1 0 0.243203 0.056187 -1.509217 5 1 0 0.673211 -1.303185 -0.472829 6 6 0 1.879366 0.441289 -0.180256 7 1 0 1.890719 1.532212 -0.224253 8 6 0 2.998863 -0.203491 0.150239 9 1 0 3.036223 -1.289763 0.208935 10 1 0 3.922166 0.325800 0.370569 11 1 0 -0.673211 1.303185 0.472829 12 6 0 -1.879366 -0.441289 0.180256 13 1 0 -1.890719 -1.532212 0.224253 14 6 0 -2.998863 0.203491 -0.150239 15 1 0 -3.036223 1.289763 -0.208935 16 1 0 -3.922166 -0.325800 -0.370569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099752 0.000000 3 C 1.548080 2.160765 0.000000 4 H 2.160765 3.059439 1.099752 0.000000 5 H 2.177806 2.514622 1.097989 1.762641 0.000000 6 C 2.540569 2.758097 1.504086 2.142772 2.140934 7 H 2.874574 3.175147 2.209224 2.558143 3.095738 8 C 3.599260 3.518453 2.521491 3.227211 2.646922 9 H 3.907219 3.737256 2.789894 3.544657 2.459433 10 H 4.485428 4.335058 3.511825 4.140176 3.731034 11 H 1.097989 1.762641 2.177806 2.514622 3.082254 12 C 1.504086 2.142772 2.540569 2.758097 2.772189 13 H 2.209224 2.558143 2.874574 3.175147 2.666855 14 C 2.521491 3.227211 3.599260 3.518453 3.982244 15 H 2.789894 3.544657 3.907219 3.737256 4.533534 16 H 3.511825 4.140176 4.485428 4.335058 4.699279 6 7 8 9 10 6 C 0.000000 7 H 1.091869 0.000000 8 C 1.333507 2.093058 0.000000 9 H 2.118096 3.076260 1.088499 0.000000 10 H 2.118909 2.436395 1.086822 1.849612 0.000000 11 H 2.772189 2.666855 3.982244 4.533534 4.699279 12 C 3.877754 4.274562 4.884113 4.988361 5.855118 13 H 4.274562 4.887856 5.067444 4.932928 6.104363 14 C 4.884113 5.067444 6.019023 6.227446 6.941674 15 H 4.988361 4.932928 6.227446 6.610838 7.048704 16 H 5.855118 6.104363 6.941674 7.048704 7.906162 11 12 13 14 15 11 H 0.000000 12 C 2.140934 0.000000 13 H 3.095738 1.091869 0.000000 14 C 2.646922 1.333507 2.093058 0.000000 15 H 2.459433 2.118096 3.076260 1.088499 0.000000 16 H 3.731034 2.118909 2.436395 1.086822 1.849612 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 -0.560189 0.211174 0.490644 2 1 0 -0.243203 -0.056187 1.509217 3 6 0 0.560189 -0.211174 -0.490644 4 1 0 0.243203 0.056187 -1.509217 5 1 0 0.673211 -1.303185 -0.472829 6 6 0 1.879366 0.441289 -0.180256 7 1 0 1.890719 1.532212 -0.224253 8 6 0 2.998863 -0.203491 0.150239 9 1 0 3.036223 -1.289763 0.208935 10 1 0 3.922166 0.325800 0.370569 11 1 0 -0.673211 1.303185 0.472829 12 6 0 -1.879366 -0.441289 0.180256 13 1 0 -1.890719 -1.532212 0.224253 14 6 0 -2.998863 0.203491 -0.150239 15 1 0 -3.036223 1.289763 -0.208935 16 1 0 -3.922166 -0.325800 -0.370569 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2718449 1.3349549 1.3145801 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 211.4925409329 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (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 integrals in memory in canonical form, NReq= 20575244. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611710141 A.U. after 13 cycles Convg = 0.2466D-08 -V/T = 2.0103 S**2 = 0.0000 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. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 19459471. There are 27 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 20 vectors were produced by pass 5. 5 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.88D-15 Conv= 1.00D-12. 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. ********************************************************************** 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 -10.18698 -10.18693 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80865 -0.76795 -0.70913 -0.63052 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47487 -0.45812 -0.43916 Alpha occ. eigenvalues -- -0.40098 -0.39954 -0.38021 -0.35063 -0.33824 Alpha occ. eigenvalues -- -0.32903 -0.25911 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15795 0.18783 0.18831 Alpha virt. eigenvalues -- 0.19137 0.20591 0.24366 0.29688 0.31247 Alpha virt. eigenvalues -- 0.37519 0.37744 0.48795 0.51645 0.53034 Alpha virt. eigenvalues -- 0.53181 0.54848 0.58045 0.60568 0.60755 Alpha virt. eigenvalues -- 0.65080 0.66975 0.67848 0.68783 0.70388 Alpha virt. eigenvalues -- 0.74651 0.76294 0.79362 0.83499 0.84899 Alpha virt. eigenvalues -- 0.86694 0.87554 0.90038 0.90127 0.93153 Alpha virt. eigenvalues -- 0.93339 0.95921 0.96568 0.99381 1.10447 Alpha virt. eigenvalues -- 1.17512 1.18925 1.30465 1.30982 1.33685 Alpha virt. eigenvalues -- 1.37831 1.47352 1.48763 1.60913 1.62159 Alpha virt. eigenvalues -- 1.67721 1.71125 1.75441 1.85551 1.90205 Alpha virt. eigenvalues -- 1.91170 1.94120 1.98939 1.99925 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13634 2.20155 2.23366 2.25382 Alpha virt. eigenvalues -- 2.34898 2.35732 2.41822 2.46372 2.51931 Alpha virt. eigenvalues -- 2.59889 2.61741 2.78453 2.78816 2.85137 Alpha virt. eigenvalues -- 2.93625 4.10566 4.12837 4.18608 4.32169 Alpha virt. eigenvalues -- 4.39389 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054551 0.363096 0.351927 -0.044002 -0.038455 -0.041043 2 H 0.363096 0.596307 -0.044002 0.006301 -0.004592 0.000500 3 C 0.351927 -0.044002 5.054551 0.363096 0.367796 0.388372 4 H -0.044002 0.006301 0.363096 0.596307 -0.035505 -0.032385 5 H -0.038455 -0.004592 0.367796 -0.035505 0.597726 -0.037940 6 C -0.041043 0.000500 0.388372 -0.032385 -0.037940 4.770361 7 H -0.002103 -0.000168 -0.056889 -0.001961 0.005400 0.367106 8 C -0.001603 0.001655 -0.032353 0.000825 -0.006778 0.685003 9 H 0.000191 0.000066 -0.012411 0.000154 0.007092 -0.035279 10 H -0.000102 -0.000051 0.004904 -0.000207 0.000054 -0.024701 11 H 0.367796 -0.035505 -0.038455 -0.004592 0.005353 -0.002061 12 C 0.388372 -0.032385 -0.041043 0.000500 -0.002061 0.003962 13 H -0.056889 -0.001961 -0.002103 -0.000168 0.004038 0.000030 14 C -0.032353 0.000825 -0.001603 0.001655 0.000082 -0.000045 15 H -0.012411 0.000154 0.000191 0.000066 0.000020 -0.000008 16 H 0.004904 -0.000207 -0.000102 -0.000051 0.000005 0.000002 7 8 9 10 11 12 1 C -0.002103 -0.001603 0.000191 -0.000102 0.367796 0.388372 2 H -0.000168 0.001655 0.000066 -0.000051 -0.035505 -0.032385 3 C -0.056889 -0.032353 -0.012411 0.004904 -0.038455 -0.041043 4 H -0.001961 0.000825 0.000154 -0.000207 -0.004592 0.000500 5 H 0.005400 -0.006778 0.007092 0.000054 0.005353 -0.002061 6 C 0.367106 0.685003 -0.035279 -0.024701 -0.002061 0.003962 7 H 0.610148 -0.047496 0.006122 -0.008204 0.004038 0.000030 8 C -0.047496 5.007020 0.368723 0.365380 0.000082 -0.000045 9 H 0.006122 0.368723 0.574898 -0.043771 0.000020 -0.000008 10 H -0.008204 0.365380 -0.043771 0.568436 0.000005 0.000002 11 H 0.004038 0.000082 0.000020 0.000005 0.597726 -0.037940 12 C 0.000030 -0.000045 -0.000008 0.000002 -0.037940 4.770361 13 H 0.000006 0.000000 0.000000 0.000000 0.005400 0.367106 14 C 0.000000 -0.000001 0.000000 0.000000 -0.006778 0.685003 15 H 0.000000 0.000000 0.000000 0.000000 0.007092 -0.035279 16 H 0.000000 0.000000 0.000000 0.000000 0.000054 -0.024701 13 14 15 16 1 C -0.056889 -0.032353 -0.012411 0.004904 2 H -0.001961 0.000825 0.000154 -0.000207 3 C -0.002103 -0.001603 0.000191 -0.000102 4 H -0.000168 0.001655 0.000066 -0.000051 5 H 0.004038 0.000082 0.000020 0.000005 6 C 0.000030 -0.000045 -0.000008 0.000002 7 H 0.000006 0.000000 0.000000 0.000000 8 C 0.000000 -0.000001 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.005400 -0.006778 0.007092 0.000054 12 C 0.367106 0.685003 -0.035279 -0.024701 13 H 0.610148 -0.047496 0.006122 -0.008204 14 C -0.047496 5.007020 0.368723 0.365380 15 H 0.006122 0.368723 0.574898 -0.043771 16 H -0.008204 0.365380 -0.043771 0.568436 Mulliken atomic charges: 1 1 C -0.301877 2 H 0.149969 3 C -0.301877 4 H 0.149969 5 H 0.137765 6 C -0.041874 7 H 0.123971 8 C -0.340412 9 H 0.134204 10 H 0.138255 11 H 0.137765 12 C -0.041874 13 H 0.123971 14 C -0.340412 15 H 0.134204 16 H 0.138255 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014143 2 H 0.000000 3 C -0.014143 4 H 0.000000 5 H 0.000000 6 C 0.082097 7 H 0.000000 8 C -0.067954 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.082097 13 H 0.000000 14 C -0.067954 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.103725 2 H -0.043800 3 C 0.103725 4 H -0.043800 5 H -0.041186 6 C 0.069936 7 H -0.013629 8 C -0.106847 9 H 0.017944 10 H 0.013858 11 H -0.041186 12 C 0.069936 13 H -0.013629 14 C -0.106847 15 H 0.017944 16 H 0.013858 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018738 2 H 0.000000 3 C 0.018738 4 H 0.000000 5 H 0.000000 6 C 0.056307 7 H 0.000000 8 C -0.075045 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.056307 13 H 0.000000 14 C -0.075045 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.1595 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= -38.3814 YY= -35.8009 ZZ= -40.5351 XY= 0.1571 XZ= 1.1436 YZ= -0.4342 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1423 YY= 2.4382 ZZ= -2.2959 XY= 0.1571 XZ= 1.1436 YZ= -0.4342 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= -1038.3539 YYYY= -100.4411 ZZZZ= -83.7990 XXXY= 8.2816 XXXZ= 27.3241 YYYX= -1.1954 YYYZ= -0.9362 ZZZX= -0.3381 ZZZY= -0.9052 XXYY= -187.0793 XXZZ= -215.8744 YYZZ= -33.4107 XXYZ= -0.1743 YYXZ= 0.4416 ZZXY= 0.0988 N-N= 2.114925409329D+02 E-N=-9.649519772602D+02 KE= 2.322235090284D+02 Symmetry AG KE= 1.176808574893D+02 Symmetry AU KE= 1.145426515391D+02 Exact polarizability: 93.178 -7.750 58.623 10.103 -2.588 38.076 Approx polarizability: 117.293 -18.348 87.051 17.265 -6.627 54.746 Full mass-weighted force constant matrix: Low frequencies --- -9.9368 0.0007 0.0009 0.0010 2.3437 12.3303 Low frequencies --- 74.0108 80.8114 121.3021 Diagonal vibrational polarizability: 1.5839295 0.9502090 3.7890828 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 -- 74.0108 80.8114 121.2973 Red. masses -- 2.7350 2.6616 2.4734 Frc consts -- 0.0088 0.0102 0.0214 IR Inten -- 0.0196 0.1172 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.13 -0.01 0.18 -0.06 -0.06 0.08 -0.11 2 1 -0.05 0.03 0.14 0.05 0.30 -0.05 -0.19 0.25 -0.02 3 6 -0.04 0.02 0.13 -0.01 0.18 -0.06 0.06 -0.08 0.11 4 1 -0.05 0.03 0.14 0.05 0.30 -0.05 0.19 -0.25 0.02 5 1 -0.04 0.01 0.11 -0.11 0.17 -0.16 0.06 -0.08 0.29 6 6 -0.02 0.00 0.10 0.05 0.00 0.05 0.03 -0.03 0.13 7 1 -0.07 0.01 0.31 0.19 0.01 0.17 -0.06 -0.02 0.29 8 6 0.06 -0.02 -0.22 -0.04 -0.18 0.02 0.13 0.01 -0.10 9 1 0.11 -0.03 -0.44 -0.19 -0.19 -0.11 0.23 0.01 -0.27 10 1 0.07 -0.03 -0.26 0.02 -0.32 0.11 0.11 0.06 -0.13 11 1 -0.04 0.01 0.11 -0.11 0.17 -0.16 -0.06 0.08 -0.29 12 6 -0.02 0.00 0.10 0.05 0.00 0.05 -0.03 0.03 -0.13 13 1 -0.07 0.01 0.31 0.19 0.01 0.17 0.06 0.02 -0.29 14 6 0.06 -0.02 -0.22 -0.04 -0.18 0.02 -0.13 -0.01 0.10 15 1 0.11 -0.03 -0.44 -0.19 -0.19 -0.11 -0.23 -0.01 0.27 16 1 0.07 -0.03 -0.26 0.02 -0.32 0.11 -0.11 -0.06 0.13 4 5 6 AU AG AG Frequencies -- 220.6482 348.7924 394.5296 Red. masses -- 1.7640 2.4931 1.9812 Frc consts -- 0.0506 0.1787 0.1817 IR Inten -- 0.1575 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.13 -0.07 -0.09 0.00 -0.06 -0.04 -0.07 2 1 -0.10 -0.04 0.13 -0.11 -0.22 -0.02 -0.09 0.17 -0.01 3 6 -0.02 0.04 0.13 0.07 0.09 0.00 0.06 0.04 0.07 4 1 -0.10 -0.04 0.13 0.11 0.22 0.02 0.09 -0.17 0.01 5 1 -0.03 0.04 0.20 0.06 0.08 -0.16 0.23 0.06 0.23 6 6 0.04 0.01 -0.10 0.17 0.01 -0.04 0.02 0.15 0.01 7 1 0.17 0.00 -0.41 0.30 0.00 -0.29 0.12 0.14 -0.10 8 6 -0.01 -0.05 -0.03 0.16 0.00 0.02 -0.08 -0.05 -0.03 9 1 -0.17 -0.03 0.27 0.11 0.01 0.28 -0.38 -0.06 0.01 10 1 0.08 -0.12 -0.26 0.21 0.00 -0.18 0.08 -0.30 -0.12 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 -0.17 -0.03 0.27 -0.11 -0.01 -0.28 0.38 0.06 -0.01 16 1 0.08 -0.12 -0.26 -0.21 0.00 0.18 -0.08 0.30 0.12 7 8 9 AU AG AU Frequencies -- 462.1719 625.7720 669.5801 Red. masses -- 1.9605 1.5561 1.4851 Frc consts -- 0.2467 0.3590 0.3923 IR Inten -- 2.8957 0.0000 20.0332 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 0.01 0.03 -0.01 -0.04 -0.03 0.03 0.05 2 1 0.06 -0.28 -0.03 -0.09 -0.19 -0.05 -0.18 -0.13 0.05 3 6 0.10 -0.06 0.01 -0.03 0.01 0.04 -0.03 0.03 0.05 4 1 0.06 -0.28 -0.03 0.09 0.19 0.05 -0.18 -0.13 0.05 5 1 0.30 -0.04 0.19 -0.11 0.00 -0.11 -0.06 0.03 0.19 6 6 0.00 0.13 0.00 -0.08 -0.03 0.11 0.04 -0.02 -0.12 7 1 -0.04 0.13 0.09 -0.03 -0.05 -0.23 -0.01 0.00 0.21 8 6 -0.10 -0.03 -0.02 -0.03 0.01 -0.03 0.01 -0.01 0.02 9 1 -0.33 -0.04 -0.18 -0.06 0.03 0.31 0.14 -0.02 -0.28 10 1 0.00 -0.26 0.11 0.05 0.05 -0.49 -0.13 0.05 0.47 11 1 0.30 -0.04 0.19 0.11 0.00 0.11 -0.06 0.03 0.19 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 -0.33 -0.04 -0.18 0.06 -0.03 -0.31 0.14 -0.02 -0.28 16 1 0.00 -0.26 0.11 -0.05 -0.05 0.49 -0.13 0.05 0.47 10 11 12 AU AU AG Frequencies -- 788.4743 938.2807 938.3747 Red. masses -- 1.2168 1.9581 1.3475 Frc consts -- 0.4457 1.0157 0.6991 IR Inten -- 4.0101 15.2312 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.06 0.13 0.06 0.04 0.01 0.03 0.02 2 1 0.16 -0.40 -0.24 0.14 0.07 0.04 0.02 0.00 0.01 3 6 -0.04 0.05 -0.06 0.13 0.06 0.04 -0.01 -0.03 -0.02 4 1 0.16 -0.40 -0.24 0.14 0.07 0.04 -0.02 0.00 -0.01 5 1 -0.04 0.05 0.46 0.16 0.07 0.03 -0.05 -0.03 -0.03 6 6 -0.01 -0.01 0.04 -0.05 -0.06 -0.04 0.02 0.01 -0.03 7 1 0.09 -0.01 0.00 0.04 -0.06 0.02 -0.05 0.01 0.00 8 6 0.02 -0.01 0.00 -0.11 -0.03 0.04 -0.01 0.02 0.11 9 1 0.10 -0.01 0.05 0.32 -0.02 -0.19 0.03 -0.01 -0.46 10 1 0.00 0.06 -0.10 -0.22 0.31 -0.32 0.20 -0.11 -0.46 11 1 -0.04 0.05 0.46 0.16 0.07 0.03 0.05 0.03 0.03 12 6 -0.01 -0.01 0.04 -0.05 -0.06 -0.04 -0.02 -0.01 0.03 13 1 0.09 -0.01 0.00 0.04 -0.06 0.02 0.05 -0.01 0.00 14 6 0.02 -0.01 0.00 -0.11 -0.03 0.04 0.01 -0.02 -0.11 15 1 0.10 -0.01 0.05 0.32 -0.02 -0.19 -0.03 0.01 0.46 16 1 0.00 0.06 -0.10 -0.22 0.31 -0.32 -0.20 0.11 0.46 13 14 15 AU AG AG Frequencies -- 939.9271 941.4431 1002.3094 Red. masses -- 1.4457 1.4207 1.8518 Frc consts -- 0.7525 0.7419 1.0961 IR Inten -- 58.4030 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.01 0.00 0.10 0.04 0.15 -0.02 0.08 2 1 0.08 0.02 0.01 -0.04 -0.11 0.00 0.38 0.31 0.09 3 6 0.05 0.02 0.01 0.00 -0.10 -0.04 -0.15 0.02 -0.08 4 1 0.08 0.02 0.01 0.04 0.11 0.00 -0.38 -0.31 -0.09 5 1 0.07 0.03 0.02 -0.19 -0.12 -0.18 -0.03 0.04 0.22 6 6 -0.03 -0.02 0.03 0.02 0.02 0.03 0.02 0.05 0.06 7 1 0.02 -0.03 -0.01 -0.23 0.02 -0.07 0.14 0.05 0.21 8 6 -0.01 -0.02 -0.12 0.06 0.05 -0.02 0.06 -0.01 0.00 9 1 -0.01 0.02 0.46 -0.38 0.03 0.06 -0.02 0.00 0.24 10 1 -0.24 0.16 0.41 0.21 -0.31 0.18 0.14 -0.08 -0.15 11 1 0.07 0.03 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 -0.06 13 1 0.02 -0.03 -0.01 0.23 -0.02 0.07 -0.14 -0.05 -0.21 14 6 -0.01 -0.02 -0.12 -0.06 -0.05 0.02 -0.06 0.01 0.00 15 1 -0.01 0.02 0.46 0.38 -0.03 -0.06 0.02 0.00 -0.24 16 1 -0.24 0.16 0.41 -0.21 0.31 -0.18 -0.14 0.08 0.15 16 17 18 AG AU AG Frequencies -- 1033.8531 1035.8528 1042.5644 Red. masses -- 2.5075 1.0877 1.3179 Frc consts -- 1.5791 0.6876 0.8440 IR Inten -- 0.0000 19.7354 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.07 0.20 0.01 0.00 0.01 0.00 -0.01 -0.07 2 1 -0.15 0.17 0.23 0.11 0.05 -0.01 -0.03 -0.09 -0.08 3 6 0.15 -0.07 -0.20 0.01 0.00 0.01 0.00 0.01 0.07 4 1 0.15 -0.17 -0.23 0.11 0.05 -0.01 0.03 0.09 0.08 5 1 0.35 -0.04 -0.11 -0.08 -0.01 0.03 -0.05 0.00 -0.06 6 6 -0.02 -0.01 0.02 -0.02 -0.01 0.05 0.02 -0.01 -0.09 7 1 -0.04 0.00 0.22 0.05 -0.04 -0.54 -0.20 0.02 0.55 8 6 -0.03 -0.02 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 9 1 0.02 0.00 0.27 0.02 -0.01 -0.34 -0.10 0.02 0.27 10 1 -0.03 0.09 -0.26 -0.03 -0.03 0.24 0.05 -0.02 -0.18 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 -0.02 0.00 -0.27 0.02 -0.01 -0.34 0.10 -0.02 -0.27 16 1 0.03 -0.09 0.26 -0.03 -0.03 0.24 -0.05 0.02 0.18 19 20 21 AU AG AU Frequencies -- 1068.1686 1203.3028 1250.8011 Red. masses -- 1.3467 2.0965 1.4151 Frc consts -- 0.9053 1.7885 1.3044 IR Inten -- 9.5774 0.0000 0.5961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 -0.02 0.02 0.15 -0.02 -0.03 -0.07 0.03 2 1 -0.30 -0.06 0.05 0.07 -0.15 -0.11 0.45 0.11 -0.08 3 6 -0.06 -0.04 -0.02 -0.02 -0.15 0.02 -0.03 -0.07 0.03 4 1 -0.30 -0.06 0.05 -0.07 0.15 0.11 0.45 0.11 -0.08 5 1 0.27 0.00 -0.13 -0.24 -0.17 -0.26 -0.42 -0.11 -0.03 6 6 0.02 0.07 0.04 0.06 0.13 0.01 0.06 0.08 -0.02 7 1 0.40 0.07 -0.09 0.29 0.13 0.07 0.07 0.08 0.06 8 6 -0.01 -0.05 0.00 -0.05 -0.06 -0.01 -0.04 -0.03 -0.01 9 1 0.29 -0.04 0.00 0.26 -0.03 0.07 0.14 -0.02 0.02 10 1 -0.13 0.17 0.00 -0.18 0.21 -0.06 -0.13 0.14 0.00 11 1 0.27 0.00 -0.13 0.24 0.17 0.26 -0.42 -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 -0.07 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 0.29 -0.04 0.00 -0.26 0.03 -0.07 0.14 -0.02 0.02 16 1 -0.13 0.17 0.00 0.18 -0.21 0.06 -0.13 0.14 0.00 22 23 24 AU AG AG Frequencies -- 1289.3141 1323.4025 1338.7444 Red. masses -- 1.2801 1.1082 1.2603 Frc consts -- 1.2538 1.1435 1.3309 IR Inten -- 6.4379 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 0.04 -0.03 0.02 -0.03 -0.01 0.04 -0.02 2 1 0.44 0.03 -0.11 0.45 -0.03 -0.20 0.18 -0.04 -0.11 3 6 -0.08 0.01 0.04 0.03 -0.02 0.03 0.01 -0.04 0.02 4 1 0.44 0.03 -0.11 -0.45 0.03 0.20 -0.18 0.04 0.11 5 1 0.45 0.05 -0.14 0.35 0.01 -0.15 0.23 -0.02 -0.14 6 6 -0.02 -0.03 -0.03 -0.02 0.01 0.01 -0.02 -0.06 0.00 7 1 0.18 -0.03 0.07 -0.26 0.01 -0.10 0.53 -0.07 0.13 8 6 0.01 0.03 0.00 0.02 -0.03 0.01 -0.01 0.07 -0.01 9 1 -0.07 0.02 -0.04 0.14 -0.03 0.04 -0.25 0.06 -0.07 10 1 0.06 -0.08 0.07 0.04 -0.06 0.01 0.03 -0.02 0.01 11 1 0.45 0.05 -0.14 -0.35 -0.01 0.15 -0.23 0.02 0.14 12 6 -0.02 -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 -0.07 0.02 -0.04 -0.14 0.03 -0.04 0.25 -0.06 0.07 16 1 0.06 -0.08 0.07 -0.04 0.06 -0.01 -0.03 0.02 -0.01 25 26 27 AU AG AG Frequencies -- 1342.6802 1384.6694 1473.7723 Red. masses -- 1.2416 1.4047 1.1815 Frc consts -- 1.3187 1.5868 1.5119 IR Inten -- 1.3932 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 0.12 0.03 -0.02 -0.03 0.01 0.01 2 1 -0.07 0.00 0.03 -0.41 0.00 0.14 -0.01 -0.17 -0.05 3 6 0.03 -0.02 -0.01 -0.12 -0.03 0.02 0.03 -0.01 -0.01 4 1 -0.07 0.00 0.03 0.41 0.00 -0.14 0.01 0.17 0.05 5 1 -0.21 -0.05 0.03 0.45 0.02 -0.22 -0.09 -0.01 0.19 6 6 0.01 -0.06 0.01 -0.01 0.02 -0.02 -0.07 0.01 -0.02 7 1 0.55 -0.06 0.15 0.00 0.02 -0.01 0.17 0.01 0.06 8 6 -0.03 0.07 -0.01 0.01 -0.01 0.01 -0.01 0.02 -0.01 9 1 -0.30 0.07 -0.08 0.14 -0.01 0.01 0.39 0.03 0.11 10 1 -0.03 0.06 -0.02 0.07 -0.11 0.05 0.22 -0.40 0.08 11 1 -0.21 -0.05 0.03 -0.45 -0.02 0.22 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 -0.30 0.07 -0.08 -0.14 0.01 -0.01 -0.39 -0.03 -0.11 16 1 -0.03 0.06 -0.02 -0.07 0.11 -0.05 -0.22 0.40 -0.08 28 29 30 AU AG AU Frequencies -- 1476.1878 1509.3392 1523.7907 Red. masses -- 1.1824 1.1105 1.1070 Frc consts -- 1.5181 1.4906 1.5144 IR Inten -- 1.5109 0.0000 5.6291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 0.03 0.04 0.04 -0.02 -0.04 -0.05 2 1 -0.01 -0.11 -0.04 -0.02 -0.47 -0.10 0.00 0.48 0.10 3 6 -0.03 0.01 0.01 -0.03 -0.04 -0.04 -0.02 -0.04 -0.05 4 1 -0.01 -0.11 -0.04 0.02 0.47 0.10 0.00 0.48 0.10 5 1 0.08 0.02 -0.11 0.20 0.00 0.44 0.16 0.00 0.46 6 6 0.07 -0.01 0.02 0.02 0.00 0.00 0.01 0.00 0.00 7 1 -0.20 -0.01 -0.06 -0.05 0.00 0.00 -0.02 0.00 0.02 8 6 0.02 -0.02 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 9 1 -0.41 -0.03 -0.11 -0.12 -0.01 -0.02 -0.08 -0.01 -0.01 10 1 -0.23 0.42 -0.08 -0.07 0.12 -0.03 -0.04 0.08 -0.02 11 1 0.08 0.02 -0.11 -0.20 0.00 -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 -0.41 -0.03 -0.11 0.12 0.01 0.02 -0.08 -0.01 -0.01 16 1 -0.23 0.42 -0.08 0.07 -0.12 0.03 -0.04 0.08 -0.02 31 32 33 AG AU AG Frequencies -- 1731.1572 1734.4032 3021.5299 Red. masses -- 4.4543 4.5040 1.0619 Frc consts -- 7.8650 7.9826 5.7120 IR Inten -- 0.0000 18.1445 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.01 -0.05 0.00 -0.01 -0.01 -0.01 -0.05 2 1 -0.10 -0.03 0.01 -0.07 -0.03 -0.01 0.18 -0.16 0.58 3 6 0.04 -0.01 0.01 -0.05 0.00 -0.01 0.01 0.01 0.05 4 1 0.10 0.03 -0.01 -0.07 -0.03 -0.01 -0.18 0.16 -0.58 5 1 -0.11 -0.02 -0.02 0.13 0.02 0.01 0.04 -0.32 0.02 6 6 -0.26 0.10 -0.08 0.27 -0.10 0.08 0.00 0.00 0.00 7 1 0.25 0.13 0.06 -0.26 -0.13 -0.06 0.00 -0.02 0.00 8 6 0.23 -0.12 0.07 -0.22 0.12 -0.07 0.00 0.00 0.00 9 1 -0.31 -0.18 -0.07 0.30 0.17 0.07 0.00 0.01 0.00 10 1 0.02 0.32 0.00 -0.03 -0.32 0.00 0.00 0.00 0.00 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 0.31 0.18 0.07 0.30 0.17 0.07 0.00 -0.01 0.00 16 1 -0.02 -0.32 0.00 -0.03 -0.32 0.00 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3031.1620 3059.9876 3079.9413 Red. masses -- 1.0613 1.0983 1.1025 Frc consts -- 5.7453 6.0589 6.1621 IR Inten -- 53.6427 0.0000 35.8470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 0.06 -0.02 0.01 -0.06 0.03 2 1 0.17 -0.16 0.55 0.09 -0.07 0.29 -0.11 0.08 -0.34 3 6 -0.01 -0.02 -0.04 0.01 -0.06 0.02 0.01 -0.06 0.03 4 1 0.17 -0.16 0.55 -0.09 0.07 -0.29 -0.11 0.08 -0.34 5 1 -0.04 0.38 -0.02 -0.06 0.63 -0.01 -0.06 0.58 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 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 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 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 -- 3135.8282 3136.9129 3155.5787 Red. masses -- 1.0835 1.0835 1.0662 Frc consts -- 6.2774 6.2816 6.2551 IR Inten -- 0.0000 56.1028 14.7409 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.01 -0.01 0.03 -0.02 0.01 -0.05 0.01 0.00 0.01 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 -0.01 0.01 -0.03 -0.02 0.01 -0.05 0.01 0.00 0.01 5 1 0.00 0.04 0.00 -0.01 0.10 0.00 0.00 -0.01 0.00 6 6 0.00 -0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 7 1 0.01 0.68 -0.03 0.01 0.67 -0.03 0.00 -0.16 0.01 8 6 0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 0.01 9 1 0.00 0.09 0.00 0.00 0.09 0.00 -0.01 0.55 -0.03 10 1 -0.14 -0.08 -0.03 -0.14 -0.08 -0.03 -0.34 -0.21 -0.08 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 0.00 -0.09 0.00 0.00 0.09 0.00 -0.01 0.55 -0.03 16 1 0.14 0.08 0.03 -0.14 -0.08 -0.03 -0.34 -0.21 -0.08 40 41 42 AG AG AU Frequencies -- 3155.8355 3234.0584 3234.0856 Red. masses -- 1.0664 1.1155 1.1155 Frc consts -- 6.2577 6.8741 6.8744 IR Inten -- 0.0000 0.0000 45.4470 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 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 0.00 0.17 -0.01 0.00 0.08 0.00 0.00 -0.08 0.00 8 6 -0.04 0.03 -0.01 -0.04 -0.06 -0.01 0.04 0.06 0.01 9 1 0.01 -0.55 0.03 -0.02 0.42 -0.02 0.02 -0.42 0.02 10 1 0.34 0.21 0.08 0.47 0.27 0.11 -0.47 -0.27 -0.11 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 -0.01 0.55 -0.03 0.02 -0.42 0.02 0.02 -0.42 0.02 16 1 -0.34 -0.21 -0.08 -0.47 -0.27 -0.11 -0.47 -0.27 -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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 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 -- 110.911901351.911791372.86519 X 0.99998 -0.00352 0.00545 Y 0.00345 0.99992 0.01208 Z -0.00550 -0.01206 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78092 0.06407 0.06309 Rotational constants (GHZ): 16.27184 1.33495 1.31458 Zero-point vibrational energy 374152.1 (Joules/Mol) 89.42450 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.48 116.27 174.52 317.46 501.83 (Kelvin) 567.64 664.96 900.35 963.38 1134.44 1349.98 1350.11 1352.34 1354.52 1442.10 1487.48 1490.36 1500.02 1536.85 1731.28 1799.62 1855.03 1904.08 1926.15 1931.81 1992.23 2120.43 2123.90 2171.60 2192.39 2490.75 2495.42 4347.30 4361.16 4402.63 4431.34 4511.75 4513.31 4540.17 4540.54 4653.08 4653.12 Zero-point correction= 0.142507 (Hartree/Particle) Thermal correction to Energy= 0.149855 Thermal correction to Enthalpy= 0.150799 Thermal correction to Gibbs Free Energy= 0.110928 Sum of electronic and zero-point Energies= -234.469203 Sum of electronic and thermal Energies= -234.461856 Sum of electronic and thermal Enthalpies= -234.460911 Sum of electronic and thermal Free Energies= -234.500782 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.035 25.459 83.915 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.258 19.498 17.963 Vibration 1 0.599 1.966 4.044 Vibration 2 0.600 1.962 3.871 Vibration 3 0.609 1.931 3.080 Vibration 4 0.647 1.810 1.954 Vibration 5 0.726 1.578 1.172 Vibration 6 0.761 1.482 0.983 Vibration 7 0.820 1.334 0.760 Q Log10(Q) Ln(Q) Total Bot 0.948127D-51 -51.023133 -117.485106 Total V=0 0.335277D+15 14.525404 33.445978 Vib (Bot) 0.199731D-63 -63.699554 -146.673644 Vib (Bot) 1 0.278510D+01 0.444841 1.024284 Vib (Bot) 2 0.254813D+01 0.406221 0.935358 Vib (Bot) 3 0.168426D+01 0.226408 0.521325 Vib (Bot) 4 0.896223D+00 -0.047584 -0.109566 Vib (Bot) 5 0.529381D+00 -0.276232 -0.636047 Vib (Bot) 6 0.453571D+00 -0.343355 -0.790604 Vib (Bot) 7 0.367357D+00 -0.434911 -1.001420 Vib (V=0) 0.706289D+02 1.848983 4.257440 Vib (V=0) 1 0.332963D+01 0.522395 1.202860 Vib (V=0) 2 0.309672D+01 0.490902 1.130343 Vib (V=0) 3 0.225691D+01 0.353514 0.813995 Vib (V=0) 4 0.152626D+01 0.183629 0.422822 Vib (V=0) 5 0.122818D+01 0.089262 0.205532 Vib (V=0) 6 0.117508D+01 0.070066 0.161332 Vib (V=0) 7 0.112044D+01 0.049390 0.113725 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162414D+06 5.210624 11.997904 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081415 0.000071101 0.000088299 2 1 0.000002464 0.000003923 -0.000027819 3 6 -0.000081415 -0.000071101 -0.000088299 4 1 -0.000002464 -0.000003923 0.000027819 5 1 0.000014043 0.000017281 0.000018249 6 6 0.000076663 0.000035282 0.000032833 7 1 -0.000026921 0.000001699 -0.000015847 8 6 -0.000020366 -0.000007254 0.000002664 9 1 0.000009872 -0.000013110 -0.000006126 10 1 0.000022905 -0.000003891 -0.000001395 11 1 -0.000014043 -0.000017281 -0.000018249 12 6 -0.000076663 -0.000035282 -0.000032833 13 1 0.000026921 -0.000001699 0.000015847 14 6 0.000020366 0.000007254 -0.000002664 15 1 -0.000009872 0.000013110 0.000006126 16 1 -0.000022905 0.000003891 0.000001395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088299 RMS 0.000036290 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000081( 1) 0.000071( 17) 0.000088( 33) 2 H 0.000002( 2) 0.000004( 18) -0.000028( 34) 3 C -0.000081( 3) -0.000071( 19) -0.000088( 35) 4 H -0.000002( 4) -0.000004( 20) 0.000028( 36) 5 H 0.000014( 5) 0.000017( 21) 0.000018( 37) 6 C 0.000077( 6) 0.000035( 22) 0.000033( 38) 7 H -0.000027( 7) 0.000002( 23) -0.000016( 39) 8 C -0.000020( 8) -0.000007( 24) 0.000003( 40) 9 H 0.000010( 9) -0.000013( 25) -0.000006( 41) 10 H 0.000023( 10) -0.000004( 26) -0.000001( 42) 11 H -0.000014( 11) -0.000017( 27) -0.000018( 43) 12 C -0.000077( 12) -0.000035( 28) -0.000033( 44) 13 H 0.000027( 13) -0.000002( 29) 0.000016( 45) 14 C 0.000020( 14) 0.000007( 30) -0.000003( 46) 15 H -0.000010( 15) 0.000013( 31) 0.000006( 47) 16 H -0.000023( 16) 0.000004( 32) 0.000001( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000088299 RMS 0.000036290 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 --- 0.00054 0.00068 0.00135 0.00353 0.01123 Eigenvalues --- 0.01252 0.01451 0.02853 0.02993 0.03448 Eigenvalues --- 0.04583 0.04838 0.06022 0.06190 0.06675 Eigenvalues --- 0.07623 0.08231 0.08784 0.08858 0.11709 Eigenvalues --- 0.13027 0.14217 0.15232 0.17128 0.17254 Eigenvalues --- 0.20255 0.21388 0.24099 0.30971 0.43244 Eigenvalues --- 0.50992 0.58336 0.58608 0.69772 0.74506 Eigenvalues --- 0.81639 0.82366 0.84114 0.95214 0.96796 Eigenvalues --- 1.48146 1.48166 Angle between quadratic step and forces= 82.10 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 -0.000003 -0.000010 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.05860 0.00008 0.00000 -0.00013 -0.00014 -1.05874 Y1 0.39906 0.00007 0.00000 0.00051 0.00051 0.39957 Z1 0.92718 0.00009 0.00000 -0.00034 -0.00035 0.92683 X2 -0.45959 0.00000 0.00000 -0.00053 -0.00056 -0.46014 Y2 -0.10618 0.00000 0.00000 0.00133 0.00134 -0.10484 Z2 2.85201 -0.00003 0.00000 -0.00010 -0.00010 2.85190 X3 1.05860 -0.00008 0.00000 0.00013 0.00014 1.05874 Y3 -0.39906 -0.00007 0.00000 -0.00051 -0.00051 -0.39957 Z3 -0.92718 -0.00009 0.00000 0.00034 0.00035 -0.92683 X4 0.45959 0.00000 0.00000 0.00053 0.00056 0.46014 Y4 0.10618 0.00000 0.00000 -0.00133 -0.00134 0.10484 Z4 -2.85201 0.00003 0.00000 0.00010 0.00010 -2.85190 X5 1.27218 0.00001 0.00000 0.00045 0.00044 1.27263 Y5 -2.46266 0.00002 0.00000 -0.00039 -0.00040 -2.46306 Z5 -0.89352 0.00002 0.00000 0.00164 0.00165 -0.89187 X6 3.55149 0.00008 0.00000 0.00017 0.00018 3.55166 Y6 0.83392 0.00004 0.00000 -0.00005 -0.00008 0.83384 Z6 -0.34063 0.00003 0.00000 0.00066 0.00069 -0.33994 X7 3.57294 -0.00003 0.00000 -0.00074 -0.00072 3.57222 Y7 2.89546 0.00000 0.00000 -0.00001 -0.00003 2.89543 Z7 -0.42378 -0.00002 0.00000 0.00139 0.00142 -0.42236 X8 5.66703 -0.00002 0.00000 0.00047 0.00046 5.66749 Y8 -0.38454 -0.00001 0.00000 -0.00003 -0.00006 -0.38461 Z8 0.28391 0.00000 0.00000 -0.00029 -0.00024 0.28367 X9 5.73763 0.00001 0.00000 0.00089 0.00087 5.73850 Y9 -2.43730 -0.00001 0.00000 -0.00012 -0.00016 -2.43746 Z9 0.39483 -0.00001 0.00000 -0.00163 -0.00157 0.39326 X10 7.41182 0.00002 0.00000 0.00058 0.00058 7.41240 Y10 0.61567 0.00000 0.00000 -0.00017 -0.00022 0.61545 Z10 0.70027 0.00000 0.00000 -0.00016 -0.00009 0.70019 X11 -1.27218 -0.00001 0.00000 -0.00045 -0.00044 -1.27263 Y11 2.46266 -0.00002 0.00000 0.00039 0.00040 2.46306 Z11 0.89352 -0.00002 0.00000 -0.00164 -0.00165 0.89187 X12 -3.55149 -0.00008 0.00000 -0.00017 -0.00018 -3.55166 Y12 -0.83392 -0.00004 0.00000 0.00005 0.00008 -0.83384 Z12 0.34063 -0.00003 0.00000 -0.00066 -0.00069 0.33994 X13 -3.57294 0.00003 0.00000 0.00074 0.00072 -3.57222 Y13 -2.89546 0.00000 0.00000 0.00001 0.00003 -2.89543 Z13 0.42378 0.00002 0.00000 -0.00139 -0.00142 0.42236 X14 -5.66703 0.00002 0.00000 -0.00047 -0.00046 -5.66749 Y14 0.38454 0.00001 0.00000 0.00003 0.00006 0.38461 Z14 -0.28391 0.00000 0.00000 0.00029 0.00024 -0.28367 X15 -5.73763 -0.00001 0.00000 -0.00089 -0.00087 -5.73850 Y15 2.43730 0.00001 0.00000 0.00012 0.00016 2.43746 Z15 -0.39483 0.00001 0.00000 0.00163 0.00157 -0.39326 X16 -7.41182 -0.00002 0.00000 -0.00058 -0.00058 -7.41240 Y16 -0.61567 0.00000 0.00000 0.00017 0.00022 -0.61545 Z16 -0.70027 0.00000 0.00000 0.00016 0.00009 -0.70019 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.001648 0.001800 YES RMS Displacement 0.000724 0.001200 YES Predicted change in Energy=-8.549658D-08 Optimization completed. -- Stationary point found. 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-- Richard Bach Job cpu time: 0 days 0 hours 4 minutes 34.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 14 15:20:30 2010.