Entering Link 1 = C:\G03W\l1.exe PID= 4292. 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 10-Feb-2011 ****************************************** %chk=holly_antiperiplanar_15hexadiene_b3lyp_631gd_after_opt_for_freq_analysis.ch k %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------- # 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; ---------------------------------------- app_15hexadiene_b3lyp_631g_freq_analysis ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 C 4 B5 1 A4 2 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 C 6 B8 4 A7 1 D6 0 H 9 B9 6 A8 4 D7 0 H 9 B10 6 A9 4 D8 0 C 9 B11 6 A10 4 D9 0 H 12 B12 9 A11 6 D10 0 C 12 B13 9 A12 6 D11 0 H 14 B14 12 A13 9 D12 0 H 14 B15 12 A14 9 D13 0 Variables: B1 1.08682 B2 1.08847 B3 1.33349 B4 1.09187 B5 1.5041 B6 1.09802 B7 1.09972 B8 1.54816 B9 1.09802 B10 1.09972 B11 1.5041 B12 1.09187 B13 1.33349 B14 1.08682 B15 1.08847 A1 116.47722 A2 121.85847 A3 118.9577 A4 125.31156 A5 109.75773 A6 109.7729 A7 112.68342 A8 109.61403 A9 108.19604 A10 112.68342 A11 115.72639 A12 125.31156 A13 121.85847 A14 121.66375 D1 179.72978 D2 0.37524 D3 179.58208 D4 4.15739 D5 121.0396 D6 -118.30269 D7 -57.45922 D8 58.44324 D9 -180. D10 -60.92694 D11 118.30269 D12 -179.58208 D13 0.7021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0868 calculate D2E/DX2 analytically ! ! B2 1.0885 calculate D2E/DX2 analytically ! ! B3 1.3335 calculate D2E/DX2 analytically ! ! B4 1.0919 calculate D2E/DX2 analytically ! ! B5 1.5041 calculate D2E/DX2 analytically ! ! B6 1.098 calculate D2E/DX2 analytically ! ! B7 1.0997 calculate D2E/DX2 analytically ! ! B8 1.5482 calculate D2E/DX2 analytically ! ! B9 1.098 calculate D2E/DX2 analytically ! ! B10 1.0997 calculate D2E/DX2 analytically ! ! B11 1.5041 calculate D2E/DX2 analytically ! ! B12 1.0919 calculate D2E/DX2 analytically ! ! B13 1.3335 calculate D2E/DX2 analytically ! ! B14 1.0868 calculate D2E/DX2 analytically ! ! B15 1.0885 calculate D2E/DX2 analytically ! ! A1 116.4772 calculate D2E/DX2 analytically ! ! A2 121.8585 calculate D2E/DX2 analytically ! ! A3 118.9577 calculate D2E/DX2 analytically ! ! A4 125.3116 calculate D2E/DX2 analytically ! ! A5 109.7577 calculate D2E/DX2 analytically ! ! A6 109.7729 calculate D2E/DX2 analytically ! ! A7 112.6834 calculate D2E/DX2 analytically ! ! A8 109.614 calculate D2E/DX2 analytically ! ! A9 108.196 calculate D2E/DX2 analytically ! ! A10 112.6834 calculate D2E/DX2 analytically ! ! A11 115.7264 calculate D2E/DX2 analytically ! ! A12 125.3116 calculate D2E/DX2 analytically ! ! A13 121.8585 calculate D2E/DX2 analytically ! ! A14 121.6637 calculate D2E/DX2 analytically ! ! D1 179.7298 calculate D2E/DX2 analytically ! ! D2 0.3752 calculate D2E/DX2 analytically ! ! D3 179.5821 calculate D2E/DX2 analytically ! ! D4 4.1574 calculate D2E/DX2 analytically ! ! D5 121.0396 calculate D2E/DX2 analytically ! ! D6 -118.3027 calculate D2E/DX2 analytically ! ! D7 -57.4592 calculate D2E/DX2 analytically ! ! D8 58.4432 calculate D2E/DX2 analytically ! ! D9 -180.0 calculate D2E/DX2 analytically ! ! D10 -60.9269 calculate D2E/DX2 analytically ! ! D11 118.3027 calculate D2E/DX2 analytically ! ! D12 -179.5821 calculate D2E/DX2 analytically ! ! D13 0.7021 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.086822 3 1 0 0.974303 0.000000 -0.485286 4 6 0 -1.132592 -0.005342 -0.703846 5 1 0 -2.085864 -0.003581 -0.171455 6 6 0 -1.223245 0.003184 -2.205185 7 1 0 -0.216228 -0.060427 -2.638210 8 1 0 -1.770697 -0.886116 -2.549889 9 6 0 -1.945997 1.258106 -2.752547 10 1 0 -2.953014 1.321716 -2.319522 11 1 0 -1.398545 2.147405 -2.407843 12 6 0 -2.036649 1.266631 -4.253886 13 1 0 -1.083377 1.264870 -4.786277 14 6 0 -3.169241 1.261289 -4.957732 15 1 0 -3.169241 1.261289 -6.044554 16 1 0 -4.143545 1.261289 -4.472446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086822 0.000000 3 H 1.088471 1.849538 0.000000 4 C 1.333489 2.118793 2.118208 0.000000 5 H 2.092902 2.436001 3.076220 1.091866 0.000000 6 C 2.521741 3.511929 2.790570 1.504098 2.209121 7 H 2.647746 3.731792 2.460914 2.141150 3.095748 8 H 3.228390 4.140801 3.547226 2.142619 2.556394 9 C 3.598090 4.484472 3.905311 2.540689 2.876361 10 H 3.980880 4.697915 4.531575 2.772260 2.668811 11 H 3.516388 4.333585 3.733361 2.758379 3.178141 12 C 4.883425 5.854524 4.987237 3.877889 4.275758 13 H 5.067746 6.104661 4.932795 4.275758 4.889839 14 C 6.017811 6.940574 6.225961 4.883425 5.067746 15 H 6.940574 7.905154 7.047359 5.854524 6.104661 16 H 6.225961 7.047359 6.609135 4.987237 4.932795 6 7 8 9 10 6 C 0.000000 7 H 1.098017 0.000000 8 H 1.099718 1.762367 0.000000 9 C 1.548162 2.178004 2.160900 0.000000 10 H 2.178004 3.082512 2.515048 1.098017 0.000000 11 H 2.160900 2.515048 3.059563 1.099718 1.762367 12 C 2.540689 2.772260 2.758379 1.504098 2.141150 13 H 2.876361 2.668811 3.178141 2.209121 3.095748 14 C 3.598090 3.980880 3.516388 2.521741 2.647746 15 H 4.484472 4.697915 4.333585 3.511929 3.731792 16 H 3.905311 4.531575 3.733361 2.790570 2.460914 11 12 13 14 15 11 H 0.000000 12 C 2.142619 0.000000 13 H 2.556394 1.091866 0.000000 14 C 3.228390 1.333489 2.092902 0.000000 15 H 4.140801 2.118793 2.436001 1.086822 0.000000 16 H 3.547226 2.118208 3.076220 1.088471 1.849538 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 1.584621 -0.630645 2.478866 2 1 0 1.584621 -0.630645 3.565688 3 1 0 2.558924 -0.630645 1.993580 4 6 0 0.452028 -0.635986 1.775020 5 1 0 -0.501243 -0.634225 2.307411 6 6 0 0.361376 -0.627461 0.273681 7 1 0 1.368393 -0.691072 -0.159344 8 1 0 -0.186076 -1.516761 -0.071023 9 6 0 -0.361376 0.627461 -0.273681 10 1 0 -1.368393 0.691072 0.159344 11 1 0 0.186076 1.516761 0.071023 12 6 0 -0.452028 0.635986 -1.775020 13 1 0 0.501243 0.634225 -2.307411 14 6 0 -1.584621 0.630645 -2.478866 15 1 0 -1.584621 0.630645 -3.565688 16 1 0 -2.558924 0.630645 -1.993580 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2513737 1.3352308 1.3150494 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 211.4939424810 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) = -234.611711916 A.U. after 13 cycles Convg = 0.2731D-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. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.03D-15 Conv= 1.00D-12. Inverted reduced A of dimension 161 with in-core refinement. Isotropic polarizability for W= 0.000000 63.30 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 -- -10.18736 -10.18722 -10.18698 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76794 -0.70913 -0.63058 Alpha occ. eigenvalues -- -0.55574 -0.54731 -0.47490 -0.45806 -0.43919 Alpha occ. eigenvalues -- -0.40085 -0.39959 -0.38028 -0.35064 -0.33818 Alpha occ. eigenvalues -- -0.32902 -0.25915 -0.24662 Alpha virt. eigenvalues -- 0.01986 0.02749 0.10989 0.11376 0.12814 Alpha virt. eigenvalues -- 0.14703 0.15089 0.15798 0.18785 0.18838 Alpha virt. eigenvalues -- 0.19122 0.20585 0.24362 0.29692 0.31242 Alpha virt. eigenvalues -- 0.37519 0.37750 0.48798 0.51634 0.53026 Alpha virt. eigenvalues -- 0.53165 0.54848 0.58035 0.60591 0.60730 Alpha virt. eigenvalues -- 0.65073 0.66977 0.67846 0.68784 0.70392 Alpha virt. eigenvalues -- 0.74646 0.76308 0.79352 0.83496 0.84901 Alpha virt. eigenvalues -- 0.86692 0.87562 0.90029 0.90123 0.93152 Alpha virt. eigenvalues -- 0.93343 0.95911 0.96563 0.99378 1.10454 Alpha virt. eigenvalues -- 1.17521 1.18917 1.30507 1.31033 1.33732 Alpha virt. eigenvalues -- 1.37826 1.47384 1.48754 1.60841 1.62105 Alpha virt. eigenvalues -- 1.67741 1.71146 1.75424 1.85542 1.90182 Alpha virt. eigenvalues -- 1.91183 1.94098 1.98947 1.99937 2.01686 Alpha virt. eigenvalues -- 2.08898 2.13624 2.20160 2.23372 2.25373 Alpha virt. eigenvalues -- 2.34920 2.35716 2.41811 2.46400 2.51865 Alpha virt. eigenvalues -- 2.59895 2.61798 2.78404 2.78822 2.85163 Alpha virt. eigenvalues -- 2.93622 4.10562 4.12848 4.18598 4.32216 Alpha virt. eigenvalues -- 4.39407 4.51470 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.006922 0.365377 0.368740 0.685037 -0.047501 -0.032384 2 H 0.365377 0.568452 -0.043780 -0.024695 -0.008213 0.004903 3 H 0.368740 -0.043780 0.574888 -0.035294 0.006122 -0.012385 4 C 0.685037 -0.024695 -0.035294 4.770402 0.367103 0.388341 5 H -0.047501 -0.008213 0.006122 0.367103 0.610164 -0.056857 6 C -0.032384 0.004903 -0.012385 0.388341 -0.056857 5.054533 7 H -0.006776 0.000054 0.007077 -0.037919 0.005400 0.367786 8 H 0.000858 -0.000207 0.000152 -0.032356 -0.001998 0.363092 9 C -0.001628 -0.000102 0.000191 -0.041069 -0.002085 0.351935 10 H 0.000081 0.000005 0.000020 -0.002052 0.004025 -0.038436 11 H 0.001670 -0.000051 0.000067 0.000492 -0.000169 -0.043971 12 C -0.000044 0.000002 -0.000008 0.003968 0.000028 -0.041069 13 H 0.000000 0.000000 0.000000 0.000028 0.000006 -0.002085 14 C -0.000001 0.000000 0.000000 -0.000044 0.000000 -0.001628 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000102 16 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 7 8 9 10 11 12 1 C -0.006776 0.000858 -0.001628 0.000081 0.001670 -0.000044 2 H 0.000054 -0.000207 -0.000102 0.000005 -0.000051 0.000002 3 H 0.007077 0.000152 0.000191 0.000020 0.000067 -0.000008 4 C -0.037919 -0.032356 -0.041069 -0.002052 0.000492 0.003968 5 H 0.005400 -0.001998 -0.002085 0.004025 -0.000169 0.000028 6 C 0.367786 0.363092 0.351935 -0.038436 -0.043971 -0.041069 7 H 0.597738 -0.035548 -0.038436 0.005353 -0.004591 -0.002052 8 H -0.035548 0.596326 -0.043971 -0.004591 0.006299 0.000492 9 C -0.038436 -0.043971 5.054533 0.367786 0.363092 0.388341 10 H 0.005353 -0.004591 0.367786 0.597738 -0.035548 -0.037919 11 H -0.004591 0.006299 0.363092 -0.035548 0.596326 -0.032356 12 C -0.002052 0.000492 0.388341 -0.037919 -0.032356 4.770402 13 H 0.004025 -0.000169 -0.056857 0.005400 -0.001998 0.367103 14 C 0.000081 0.001670 -0.032384 -0.006776 0.000858 0.685037 15 H 0.000005 -0.000051 0.004903 0.000054 -0.000207 -0.024695 16 H 0.000020 0.000067 -0.012385 0.007077 0.000152 -0.035294 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 0.000028 -0.000044 0.000002 -0.000008 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002085 -0.001628 -0.000102 0.000191 7 H 0.004025 0.000081 0.000005 0.000020 8 H -0.000169 0.001670 -0.000051 0.000067 9 C -0.056857 -0.032384 0.004903 -0.012385 10 H 0.005400 -0.006776 0.000054 0.007077 11 H -0.001998 0.000858 -0.000207 0.000152 12 C 0.367103 0.685037 -0.024695 -0.035294 13 H 0.610164 -0.047501 -0.008213 0.006122 14 C -0.047501 5.006922 0.365377 0.368740 15 H -0.008213 0.365377 0.568452 -0.043780 16 H 0.006122 0.368740 -0.043780 0.574888 Mulliken atomic charges: 1 1 C -0.340352 2 H 0.138255 3 H 0.134209 4 C -0.041937 5 H 0.123974 6 C -0.301866 7 H 0.137781 8 H 0.149935 9 C -0.301866 10 H 0.137781 11 H 0.149935 12 C -0.041937 13 H 0.123974 14 C -0.340352 15 H 0.138255 16 H 0.134209 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067888 2 H 0.000000 3 H 0.000000 4 C 0.082037 5 H 0.000000 6 C -0.014149 7 H 0.000000 8 H 0.000000 9 C -0.014149 10 H 0.000000 11 H 0.000000 12 C 0.082037 13 H 0.000000 14 C -0.067888 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.106858 2 H 0.013853 3 H 0.017988 4 C 0.069947 5 H -0.013709 6 C 0.103719 7 H -0.041186 8 H -0.043754 9 C 0.103719 10 H -0.041186 11 H -0.043754 12 C 0.069947 13 H -0.013709 14 C -0.106858 15 H 0.013853 16 H 0.017988 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.075017 2 H 0.000000 3 H 0.000000 4 C 0.056238 5 H 0.000000 6 C 0.018779 7 H 0.000000 8 H 0.000000 9 C 0.018779 10 H 0.000000 11 H 0.000000 12 C 0.056238 13 H 0.000000 14 C -0.075017 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 925.9848 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= -36.3056 YY= -40.9897 ZZ= -37.4187 XY= 0.4296 XZ= -0.9406 YZ= 0.2900 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9323 YY= -2.7517 ZZ= 0.8193 XY= 0.4296 XZ= -0.9406 YZ= 0.2900 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= -296.7978 YYYY= -158.6888 ZZZZ= -756.1631 XXXY= 56.0904 XXXZ= -183.6274 YYYX= 68.6450 YYYZ= 123.4516 ZZZX= -180.1083 ZZZY= 102.4651 XXYY= -82.8344 XXZZ= -180.7247 YYZZ= -178.0711 XXYZ= 34.7175 YYXZ= -72.6008 ZZXY= 19.9104 N-N= 2.114939424810D+02 E-N=-9.649548103766D+02 KE= 2.322234439974D+02 Symmetry AG KE= 1.176805967447D+02 Symmetry AU KE= 1.145428472528D+02 Exact polarizability: 73.917 -2.910 36.691 19.457 -4.331 79.277 Approx polarizability: 111.872 -0.545 50.227 24.910 -1.201 97.006 Full mass-weighted force constant matrix: Low frequencies --- -29.6622 -8.9517 -0.0010 -0.0007 -0.0003 10.3199 Low frequencies --- 74.5272 78.5736 120.9835 Diagonal vibrational polarizability: 0.9350796 4.1853829 1.2229069 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 -- 74.5272 78.5736 120.8628 Red. masses -- 2.5283 2.8873 2.4753 Frc consts -- 0.0083 0.0105 0.0213 IR Inten -- 0.0190 0.1182 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.18 0.06 0.12 0.13 -0.10 0.03 -0.13 0.09 2 1 -0.17 0.18 0.06 0.27 0.22 -0.10 -0.03 -0.15 0.09 3 1 -0.03 0.41 0.14 0.05 0.18 -0.24 0.06 -0.31 0.14 4 6 -0.02 -0.10 -0.03 0.03 -0.02 0.05 0.06 0.12 0.04 5 1 -0.06 -0.33 -0.11 0.09 -0.06 0.17 0.04 0.29 0.00 6 6 0.09 -0.09 -0.04 -0.15 -0.12 0.06 0.12 0.08 0.03 7 1 0.12 -0.04 0.03 -0.19 -0.17 -0.04 0.15 0.26 0.07 8 1 0.14 -0.10 -0.09 -0.21 -0.12 0.16 0.31 -0.04 0.04 9 6 0.09 -0.09 -0.04 -0.15 -0.12 0.06 -0.12 -0.08 -0.03 10 1 0.12 -0.04 0.03 -0.19 -0.17 -0.04 -0.15 -0.26 -0.07 11 1 0.14 -0.10 -0.09 -0.21 -0.12 0.16 -0.31 0.04 -0.04 12 6 -0.02 -0.10 -0.03 0.03 -0.02 0.05 -0.06 -0.12 -0.04 13 1 -0.06 -0.33 -0.11 0.09 -0.06 0.17 -0.04 -0.29 0.00 14 6 -0.08 0.18 0.06 0.12 0.13 -0.10 -0.03 0.13 -0.09 15 1 -0.17 0.18 0.06 0.27 0.22 -0.10 0.03 0.15 -0.09 16 1 -0.03 0.41 0.14 0.05 0.18 -0.24 -0.06 0.31 -0.14 4 5 6 AU AG AG Frequencies -- 221.7138 348.8736 393.3705 Red. masses -- 1.7672 2.4943 1.9764 Frc consts -- 0.0512 0.1789 0.1802 IR Inten -- 0.1528 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.04 0.08 -0.02 0.14 0.00 0.01 0.10 2 1 -0.10 0.27 0.04 0.07 -0.23 0.14 -0.28 0.16 0.10 3 1 0.00 -0.31 0.10 0.09 0.24 0.16 0.12 -0.11 0.35 4 6 0.01 0.11 -0.02 0.07 -0.08 0.14 0.12 -0.01 -0.10 5 1 -0.01 0.44 -0.06 0.10 -0.35 0.19 0.08 0.12 -0.15 6 6 0.03 -0.13 -0.03 -0.04 -0.01 0.10 -0.01 -0.06 -0.09 7 1 0.02 -0.21 -0.03 -0.07 -0.17 0.05 -0.09 -0.17 -0.27 8 1 -0.01 -0.15 0.08 -0.14 0.01 0.20 -0.19 0.02 0.00 9 6 0.03 -0.13 -0.03 0.04 0.01 -0.10 0.01 0.06 0.09 10 1 0.02 -0.21 -0.03 0.07 0.17 -0.05 0.09 0.17 0.27 11 1 -0.01 -0.15 0.08 0.14 -0.01 -0.20 0.19 -0.02 0.00 12 6 0.01 0.11 -0.02 -0.07 0.08 -0.14 -0.12 0.01 0.10 13 1 -0.01 0.44 -0.06 -0.10 0.35 -0.19 -0.08 -0.12 0.15 14 6 -0.03 0.02 0.04 -0.08 0.02 -0.14 0.00 -0.01 -0.10 15 1 -0.10 0.27 0.04 -0.07 0.23 -0.14 0.28 -0.16 -0.10 16 1 0.00 -0.31 0.10 -0.09 -0.24 -0.16 -0.12 0.11 -0.35 7 8 9 AU AG AU Frequencies -- 460.1599 626.1332 669.9755 Red. masses -- 1.9564 1.5570 1.4814 Frc consts -- 0.2441 0.3596 0.3918 IR Inten -- 2.8870 0.0000 19.9186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.10 0.03 0.02 0.03 0.01 0.02 0.01 2 1 0.24 0.10 -0.10 0.10 0.49 0.03 -0.03 0.49 0.01 3 1 -0.14 -0.09 -0.34 0.00 -0.31 -0.03 0.04 -0.31 0.06 4 6 -0.12 0.00 0.06 -0.01 -0.13 0.07 0.02 -0.13 0.00 5 1 -0.12 0.11 0.05 0.01 0.22 0.10 0.03 0.20 0.03 6 6 0.10 -0.02 0.06 0.02 -0.05 0.01 -0.03 0.05 0.00 7 1 0.20 0.10 0.27 0.07 0.08 0.11 -0.02 0.21 0.00 8 1 0.26 -0.06 -0.09 0.12 -0.04 -0.18 0.04 0.09 -0.20 9 6 0.10 -0.02 0.06 -0.02 0.05 -0.01 -0.03 0.05 0.00 10 1 0.20 0.10 0.27 -0.07 -0.08 -0.11 -0.02 0.21 0.00 11 1 0.26 -0.06 -0.09 -0.12 0.04 0.18 0.04 0.09 -0.20 12 6 -0.12 0.00 0.06 0.01 0.13 -0.07 0.02 -0.13 0.00 13 1 -0.12 0.11 0.05 -0.01 -0.22 -0.10 0.03 0.20 0.03 14 6 -0.03 0.00 -0.10 -0.03 -0.02 -0.03 0.01 0.02 0.01 15 1 0.24 0.10 -0.10 -0.10 -0.49 -0.03 -0.03 0.49 0.01 16 1 -0.14 -0.09 -0.34 0.00 0.31 0.03 0.04 -0.31 0.06 10 11 12 AU AU AG Frequencies -- 786.9138 938.5761 938.7045 Red. masses -- 1.2201 2.0798 1.3500 Frc consts -- 0.4451 1.0795 0.7009 IR Inten -- 3.9736 6.5928 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.02 0.04 -0.11 0.00 0.11 0.03 2 1 -0.06 -0.10 0.01 -0.47 -0.15 -0.11 0.14 -0.49 0.03 3 1 0.06 0.03 0.09 0.15 -0.18 0.24 -0.06 -0.44 -0.10 4 6 0.01 0.04 0.00 0.02 -0.02 -0.09 0.00 -0.03 0.01 5 1 0.05 -0.02 0.07 0.08 0.01 0.01 -0.04 0.01 -0.05 6 6 -0.07 -0.04 -0.02 0.01 0.01 0.16 0.02 -0.02 -0.03 7 1 0.01 0.45 0.08 0.03 0.00 0.20 0.00 -0.03 -0.08 8 1 0.39 -0.29 -0.11 0.01 0.00 0.18 -0.02 0.00 -0.01 9 6 -0.07 -0.04 -0.02 0.01 0.01 0.16 -0.02 0.02 0.03 10 1 0.01 0.45 0.08 0.03 0.00 0.20 0.00 0.03 0.08 11 1 0.39 -0.29 -0.11 0.01 0.00 0.18 0.02 0.00 0.01 12 6 0.01 0.04 0.00 0.02 -0.02 -0.09 0.00 0.03 -0.01 13 1 0.05 -0.02 0.07 0.08 0.01 0.01 0.04 -0.01 0.05 14 6 0.02 0.00 0.01 -0.02 0.04 -0.11 0.00 -0.11 -0.03 15 1 -0.06 -0.10 0.01 -0.47 -0.15 -0.11 -0.14 0.49 -0.03 16 1 0.06 0.03 0.09 0.15 -0.18 0.24 0.06 0.44 0.10 13 14 15 AU AG AG Frequencies -- 940.1846 942.0777 1002.2736 Red. masses -- 1.3864 1.4151 1.8534 Frc consts -- 0.7220 0.7400 1.0970 IR Inten -- 67.3446 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 -0.03 -0.02 -0.04 0.07 -0.03 0.01 -0.05 2 1 -0.11 0.48 -0.03 0.39 0.14 0.06 -0.11 0.18 -0.05 3 1 0.04 0.47 0.06 -0.19 0.18 -0.29 -0.03 -0.23 -0.03 4 6 0.01 0.04 -0.02 -0.01 0.02 0.03 0.02 -0.05 -0.05 5 1 0.02 -0.01 0.00 -0.13 -0.01 -0.20 -0.05 -0.16 -0.19 6 6 0.00 0.00 0.04 0.08 -0.04 -0.06 0.10 0.04 0.13 7 1 0.01 0.01 0.05 -0.01 -0.13 -0.25 0.01 -0.22 -0.04 8 1 0.01 -0.01 0.05 -0.08 0.00 0.08 -0.08 0.01 0.49 9 6 0.00 0.00 0.04 -0.08 0.04 0.06 -0.10 -0.04 -0.13 10 1 0.01 0.01 0.05 0.01 0.13 0.25 -0.01 0.22 0.04 11 1 0.01 -0.01 0.05 0.08 0.00 -0.08 0.08 -0.01 -0.49 12 6 0.01 0.04 -0.02 0.01 -0.02 -0.03 -0.02 0.05 0.05 13 1 0.02 -0.01 0.00 0.13 0.01 0.20 0.05 0.16 0.19 14 6 0.00 -0.12 -0.03 0.02 0.04 -0.07 0.03 -0.01 0.05 15 1 -0.11 0.48 -0.03 -0.39 -0.14 -0.06 0.11 -0.18 0.05 16 1 0.04 0.47 0.06 0.19 -0.18 0.29 0.03 0.23 0.03 16 17 18 AG AU AG Frequencies -- 1033.9836 1036.3656 1043.3597 Red. masses -- 2.5849 1.0893 1.3001 Frc consts -- 1.6282 0.6893 0.8339 IR Inten -- 0.0000 19.2774 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.04 -0.01 -0.01 0.01 -0.01 0.01 0.00 2 1 0.13 0.23 0.04 0.05 0.24 0.01 0.01 -0.19 0.00 3 1 -0.05 -0.24 -0.07 -0.05 -0.33 -0.06 -0.02 0.29 -0.02 4 6 0.00 -0.02 0.01 0.01 0.05 -0.01 0.00 -0.09 -0.01 5 1 -0.02 -0.20 -0.01 -0.03 -0.54 -0.09 -0.02 0.59 -0.04 6 6 -0.10 0.24 -0.06 0.00 0.00 0.01 0.01 0.07 0.02 7 1 -0.18 0.20 -0.26 -0.03 0.06 -0.06 -0.03 -0.04 -0.05 8 1 -0.18 0.27 -0.01 0.01 -0.04 0.12 -0.05 0.07 0.08 9 6 0.10 -0.24 0.06 0.00 0.00 0.01 -0.01 -0.07 -0.02 10 1 0.18 -0.20 0.26 -0.03 0.06 -0.06 0.03 0.04 0.05 11 1 0.18 -0.27 0.01 0.01 -0.04 0.12 0.05 -0.07 -0.08 12 6 0.00 0.02 -0.01 0.01 0.05 -0.01 0.00 0.09 0.01 13 1 0.02 0.20 0.01 -0.03 -0.54 -0.09 0.02 -0.59 0.04 14 6 0.00 -0.01 -0.04 -0.01 -0.01 0.01 0.01 -0.01 0.00 15 1 -0.13 -0.23 -0.04 0.05 0.24 0.01 -0.01 0.19 0.00 16 1 0.05 0.24 0.07 -0.05 -0.33 -0.06 0.02 -0.29 0.02 19 20 21 AU AG AU Frequencies -- 1067.2654 1203.3481 1250.4297 Red. masses -- 1.3412 2.0983 1.4186 Frc consts -- 0.9001 1.7902 1.3069 IR Inten -- 9.8295 0.0000 0.8057 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.03 -0.03 0.00 0.07 -0.01 0.00 0.05 2 1 -0.21 0.04 -0.03 0.27 0.00 0.07 0.18 -0.03 0.05 3 1 0.17 -0.09 0.23 -0.16 0.00 -0.22 -0.09 0.01 -0.12 4 6 -0.05 0.04 0.06 0.08 0.00 -0.12 0.05 0.03 -0.08 5 1 0.11 -0.20 0.35 -0.03 0.01 -0.32 0.03 -0.04 -0.12 6 6 0.00 -0.01 -0.07 -0.12 -0.02 0.08 -0.05 -0.03 0.05 7 1 0.11 -0.19 0.21 0.00 0.19 0.34 0.11 -0.08 0.44 8 1 -0.08 0.12 -0.27 0.14 -0.13 -0.03 -0.09 0.17 -0.40 9 6 0.00 -0.01 -0.07 0.12 0.02 -0.08 -0.05 -0.03 0.05 10 1 0.11 -0.19 0.21 0.00 -0.19 -0.34 0.11 -0.08 0.44 11 1 -0.08 0.12 -0.27 -0.14 0.13 0.03 -0.09 0.17 -0.40 12 6 -0.05 0.04 0.06 -0.08 0.00 0.12 0.05 0.03 -0.08 13 1 0.11 -0.20 0.35 0.03 -0.01 0.32 0.03 -0.04 -0.12 14 6 0.04 0.00 -0.03 0.03 0.00 -0.07 -0.01 0.00 0.05 15 1 -0.21 0.04 -0.03 -0.27 0.00 -0.07 0.18 -0.03 0.05 16 1 0.17 -0.09 0.23 0.16 0.00 0.22 -0.09 0.01 -0.12 22 23 24 AU AG AG Frequencies -- 1289.3095 1322.8682 1339.7928 Red. masses -- 1.2792 1.1035 1.2623 Frc consts -- 1.2529 1.1377 1.3350 IR Inten -- 6.2402 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.04 0.00 0.01 -0.07 0.00 0.02 2 1 0.09 0.05 0.02 0.07 -0.01 0.01 0.02 0.00 0.01 3 1 -0.05 -0.03 -0.05 0.08 0.00 0.10 -0.18 0.00 -0.20 4 6 0.01 -0.03 -0.03 -0.02 0.01 -0.01 0.05 0.00 -0.04 5 1 0.11 0.02 0.15 -0.12 -0.03 -0.21 0.34 -0.01 0.46 6 6 -0.03 0.07 -0.06 0.04 0.03 0.01 0.04 0.02 -0.01 7 1 0.13 -0.24 0.36 0.14 -0.26 0.29 0.09 -0.18 0.14 8 1 0.16 -0.23 0.39 -0.20 0.31 -0.32 -0.07 0.12 -0.08 9 6 -0.03 0.07 -0.06 -0.04 -0.03 -0.01 -0.04 -0.02 0.01 10 1 0.13 -0.24 0.36 -0.14 0.26 -0.29 -0.09 0.18 -0.14 11 1 0.16 -0.23 0.39 0.20 -0.31 0.32 0.07 -0.12 0.08 12 6 0.01 -0.03 -0.03 0.02 -0.01 0.01 -0.05 0.00 0.04 13 1 0.11 0.02 0.15 0.12 0.03 0.21 -0.34 0.01 -0.46 14 6 -0.02 0.00 0.02 -0.04 0.00 -0.01 0.07 0.00 -0.02 15 1 0.09 0.05 0.02 -0.07 0.01 -0.01 -0.02 0.00 -0.01 16 1 -0.05 -0.03 -0.05 -0.08 0.00 -0.10 0.18 0.00 0.20 25 26 27 AU AG AG Frequencies -- 1343.9032 1383.0379 1473.5393 Red. masses -- 1.2422 1.4092 1.1796 Frc consts -- 1.3219 1.5882 1.5091 IR Inten -- 1.4363 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.01 -0.01 0.00 -0.01 -0.03 0.00 0.00 2 1 -0.07 -0.01 0.00 -0.13 -0.03 -0.01 0.47 0.00 0.01 3 1 -0.21 0.00 -0.24 -0.08 0.02 -0.12 0.17 0.01 0.37 4 6 0.05 0.01 -0.02 0.02 0.01 0.01 -0.05 0.00 -0.06 5 1 0.34 0.00 0.47 0.02 0.01 0.00 0.08 0.01 0.17 6 6 0.03 -0.01 0.01 0.03 -0.05 0.12 0.02 -0.02 0.02 7 1 -0.05 0.07 -0.18 -0.15 0.31 -0.34 0.00 0.20 -0.04 8 1 -0.02 0.05 -0.06 -0.18 0.26 -0.34 -0.14 0.05 0.10 9 6 0.03 -0.01 0.01 -0.03 0.05 -0.12 -0.02 0.02 -0.02 10 1 -0.05 0.07 -0.18 0.15 -0.31 0.34 0.00 -0.20 0.04 11 1 -0.02 0.05 -0.06 0.18 -0.26 0.34 0.14 -0.05 -0.10 12 6 0.05 0.01 -0.02 -0.02 -0.01 -0.01 0.05 0.00 0.06 13 1 0.34 0.00 0.47 -0.02 -0.01 0.00 -0.08 -0.01 -0.17 14 6 -0.08 0.00 0.01 0.01 0.00 0.01 0.03 0.00 0.00 15 1 -0.07 -0.01 0.00 0.13 0.03 0.01 -0.47 0.00 -0.01 16 1 -0.21 0.00 -0.24 0.08 -0.02 0.12 -0.17 -0.01 -0.37 28 29 30 AU AG AU Frequencies -- 1476.1690 1507.8072 1522.5602 Red. masses -- 1.1819 1.1113 1.1072 Frc consts -- 1.5174 1.4886 1.5122 IR Inten -- 1.4866 0.0000 5.6379 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 2 1 0.49 0.00 0.01 -0.15 -0.01 0.00 -0.09 -0.01 0.00 3 1 0.18 0.00 0.38 -0.05 0.01 -0.11 -0.03 0.01 -0.07 4 6 -0.05 0.00 -0.06 0.01 -0.01 0.02 0.01 -0.01 0.01 5 1 0.09 0.00 0.19 -0.02 0.02 -0.04 -0.01 0.02 -0.01 6 6 0.02 -0.01 0.02 0.01 -0.03 -0.05 0.02 -0.04 -0.05 7 1 -0.01 0.12 -0.05 0.16 0.37 0.26 0.15 0.40 0.23 8 1 -0.09 0.04 0.07 -0.38 0.11 0.26 -0.40 0.12 0.25 9 6 0.02 -0.01 0.02 -0.01 0.03 0.05 0.02 -0.04 -0.05 10 1 -0.01 0.12 -0.05 -0.16 -0.37 -0.26 0.15 0.40 0.23 11 1 -0.09 0.04 0.07 0.38 -0.11 -0.26 -0.40 0.12 0.25 12 6 -0.05 0.00 -0.06 -0.01 0.01 -0.02 0.01 -0.01 0.01 13 1 0.09 0.00 0.19 0.02 -0.02 0.04 -0.01 0.02 -0.01 14 6 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.49 0.00 0.01 0.15 0.01 0.00 -0.09 -0.01 0.00 16 1 0.18 0.00 0.38 0.05 -0.01 0.11 -0.03 0.01 -0.07 31 32 33 AG AU AG Frequencies -- 1731.4675 1734.6847 3021.6384 Red. masses -- 4.4541 4.5050 1.0615 Frc consts -- 7.8676 7.9871 5.7102 IR Inten -- 0.0000 18.1785 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.15 -0.22 0.00 -0.15 0.00 0.00 0.00 2 1 -0.27 0.00 0.18 0.26 0.00 -0.17 0.00 0.00 0.00 3 1 0.00 0.00 -0.36 0.00 0.00 0.36 0.01 0.00 0.00 4 6 -0.22 0.00 -0.19 0.22 0.00 0.20 0.00 0.00 0.00 5 1 0.01 0.00 0.29 -0.02 0.00 -0.30 -0.01 0.00 0.00 6 6 0.02 0.00 0.03 -0.03 0.00 -0.04 0.00 -0.04 -0.03 7 1 -0.04 0.01 -0.11 0.04 -0.02 0.13 -0.31 0.01 0.12 8 1 0.02 -0.03 0.10 -0.01 0.01 -0.07 0.32 0.50 0.19 9 6 -0.02 0.00 -0.03 -0.03 0.00 -0.04 0.00 0.04 0.03 10 1 0.04 -0.01 0.11 0.04 -0.02 0.13 0.31 -0.01 -0.12 11 1 -0.02 0.03 -0.10 -0.01 0.01 -0.07 -0.32 -0.50 -0.19 12 6 0.22 0.00 0.19 0.22 0.00 0.20 0.00 0.00 0.00 13 1 -0.01 0.00 -0.29 -0.02 0.00 -0.30 0.01 0.00 0.00 14 6 -0.22 0.00 -0.15 -0.22 0.00 -0.15 0.00 0.00 0.00 15 1 0.27 0.00 -0.18 0.26 0.00 -0.17 0.00 0.00 0.00 16 1 0.00 0.00 0.36 0.00 0.00 0.36 -0.01 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3031.0446 3059.2106 3079.3458 Red. masses -- 1.0610 1.0987 1.1029 Frc consts -- 5.7431 6.0584 6.1616 IR Inten -- 53.5303 0.0000 36.0507 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 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 3 1 0.01 0.00 -0.01 -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 0.01 0.00 0.00 5 1 0.01 0.00 0.00 -0.05 0.00 0.03 -0.10 0.00 0.05 6 6 0.00 -0.04 -0.03 -0.06 -0.02 0.01 -0.06 -0.02 0.01 7 1 -0.36 0.01 0.15 0.57 -0.03 -0.25 0.53 -0.03 -0.23 8 1 0.30 0.47 0.18 0.15 0.26 0.11 0.18 0.31 0.12 9 6 0.00 -0.04 -0.03 0.06 0.02 -0.01 -0.06 -0.02 0.01 10 1 -0.36 0.01 0.15 -0.57 0.03 0.25 0.53 -0.03 -0.23 11 1 0.30 0.47 0.18 -0.15 -0.26 -0.11 0.18 0.31 0.12 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 1 0.01 0.00 0.00 0.05 0.00 -0.03 -0.10 0.00 0.05 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 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 37 38 39 AG AU AU Frequencies -- 3136.2710 3137.3651 3155.5144 Red. masses -- 1.0833 1.0833 1.0664 Frc consts -- 6.2779 6.2823 6.2562 IR Inten -- 0.0000 56.0647 14.6046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.05 0.00 0.02 2 1 0.00 0.00 0.17 0.00 0.00 0.17 0.01 0.00 -0.40 3 1 0.09 0.00 -0.05 0.08 0.00 -0.04 -0.49 0.00 0.25 4 6 -0.05 0.00 0.03 -0.05 0.00 0.03 -0.02 0.00 0.00 5 1 0.59 0.00 -0.33 0.58 0.00 -0.33 0.15 0.00 -0.08 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.00 -0.02 0.09 -0.01 -0.04 0.01 0.00 0.00 8 1 0.02 0.03 0.01 0.02 0.04 0.02 0.01 0.01 0.01 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 0.00 0.02 0.09 -0.01 -0.04 0.01 0.00 0.00 11 1 -0.02 -0.03 -0.01 0.02 0.04 0.02 0.01 0.01 0.01 12 6 0.05 0.00 -0.03 -0.05 0.00 0.03 -0.02 0.00 0.00 13 1 -0.59 0.00 0.33 0.58 0.00 -0.33 0.15 0.00 -0.08 14 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 0.02 15 1 0.00 0.00 -0.17 0.00 0.00 0.17 0.01 0.00 -0.40 16 1 -0.09 0.00 0.05 0.08 0.00 -0.04 -0.49 0.00 0.25 40 41 42 AG AG AU Frequencies -- 3155.7750 3234.0228 3234.0510 Red. masses -- 1.0667 1.1155 1.1155 Frc consts -- 6.2589 6.8738 6.8741 IR Inten -- 0.0000 0.0000 45.5379 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.02 0.03 0.00 -0.06 -0.03 0.00 0.06 2 1 -0.01 0.00 0.40 0.00 0.00 0.56 0.00 0.00 -0.56 3 1 0.49 0.00 -0.25 -0.38 0.00 0.18 0.38 0.00 -0.18 4 6 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 5 1 -0.15 0.00 0.08 -0.07 0.00 0.04 0.07 0.00 -0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 8 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 -0.01 0.01 0.00 -0.01 11 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 13 1 0.15 0.00 -0.08 0.07 0.00 -0.04 0.07 0.00 -0.04 14 6 0.05 0.00 0.02 -0.03 0.00 0.06 -0.03 0.00 0.06 15 1 0.01 0.00 -0.40 0.00 0.00 -0.56 0.00 0.00 -0.56 16 1 -0.49 0.00 0.25 0.38 0.00 -0.18 0.38 0.00 -0.18 ------------------- - 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 -- 111.051611351.632411372.37521 X 0.45711 0.87676 0.14944 Y -0.26103 -0.02837 0.96491 Z 0.85024 -0.48008 0.21589 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.77994 0.06408 0.06311 Rotational constants (GHZ): 16.25137 1.33523 1.31505 Zero-point vibrational energy 374114.4 (Joules/Mol) 89.41550 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.23 113.05 173.89 319.00 501.95 (Kelvin) 565.97 662.07 900.86 963.94 1132.19 1350.40 1350.58 1352.71 1355.44 1442.05 1487.67 1491.10 1501.16 1535.56 1731.35 1799.09 1855.03 1903.31 1927.66 1933.57 1989.88 2120.09 2123.88 2169.40 2190.62 2491.19 2495.82 4347.46 4360.99 4401.52 4430.49 4512.39 4513.96 4540.08 4540.45 4653.03 4653.07 Zero-point correction= 0.142493 (Hartree/Particle) Thermal correction to Energy= 0.149845 Thermal correction to Enthalpy= 0.150790 Thermal correction to Gibbs Free Energy= 0.110895 Sum of electronic and zero-point Energies= -234.469219 Sum of electronic and thermal Energies= -234.461867 Sum of electronic and thermal Enthalpies= -234.460922 Sum of electronic and thermal Free Energies= -234.500817 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.029 25.465 83.965 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.824 Vibrational 92.252 19.504 18.012 Vibration 1 0.599 1.966 4.030 Vibration 2 0.600 1.964 3.926 Vibration 3 0.609 1.932 3.087 Vibration 4 0.648 1.808 1.945 Vibration 5 0.726 1.578 1.171 Vibration 6 0.761 1.484 0.987 Vibration 7 0.818 1.338 0.766 Q Log10(Q) Ln(Q) Total Bot 0.981621D-51 -51.008056 -117.450390 Total V=0 0.341887D+15 14.533883 33.465503 Vib (Bot) 0.206715D-63 -63.684628 -146.639275 Vib (Bot) 1 0.276560D+01 0.441789 1.017257 Vib (Bot) 2 0.262160D+01 0.418567 0.963785 Vib (Bot) 3 0.169048D+01 0.228011 0.525014 Vib (Bot) 4 0.891515D+00 -0.049871 -0.114833 Vib (Bot) 5 0.529230D+00 -0.276356 -0.636333 Vib (Bot) 6 0.455288D+00 -0.341714 -0.786825 Vib (Bot) 7 0.369579D+00 -0.432292 -0.995390 Vib (V=0) 0.719965D+02 1.857311 4.276617 Vib (V=0) 1 0.331043D+01 0.519885 1.197079 Vib (V=0) 2 0.316886D+01 0.500903 1.153371 Vib (V=0) 3 0.226288D+01 0.354661 0.816637 Vib (V=0) 4 0.152215D+01 0.182459 0.420126 Vib (V=0) 5 0.122807D+01 0.089223 0.205443 Vib (V=0) 6 0.117623D+01 0.070492 0.162315 Vib (V=0) 7 0.112176D+01 0.049901 0.114901 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162471D+06 5.210775 11.998252 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007174 0.000013988 -0.000021793 2 1 0.000017351 0.000004086 0.000017580 3 1 0.000016610 -0.000013259 0.000001393 4 6 0.000005070 0.000013834 0.000090272 5 1 -0.000019404 0.000014068 -0.000027931 6 6 0.000019772 -0.000078626 -0.000092797 7 1 -0.000010001 0.000025016 0.000006824 8 1 -0.000016540 0.000019863 0.000016205 9 6 -0.000019772 0.000078626 0.000092797 10 1 0.000010001 -0.000025016 -0.000006824 11 1 0.000016540 -0.000019863 -0.000016205 12 6 -0.000005070 -0.000013834 -0.000090272 13 1 0.000019404 -0.000014068 0.000027931 14 6 0.000007174 -0.000013988 0.000021793 15 1 -0.000017351 -0.000004086 -0.000017580 16 1 -0.000016610 0.000013259 -0.000001393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092797 RMS 0.000034406 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000018( 1) 3 H 1 0.000014( 2) 2 -0.000018( 16) 4 C 1 0.000021( 3) 2 -0.000078( 17) 3 0.000035( 30) 0 5 H 4 0.000003( 4) 1 0.000070( 18) 2 0.000026( 31) 0 6 C 4 0.000060( 5) 1 0.000107( 19) 2 0.000174( 32) 0 7 H 6 -0.000013( 6) 4 -0.000003( 20) 1 -0.000048( 33) 0 8 H 6 -0.000013( 7) 4 -0.000024( 21) 1 0.000049( 34) 0 9 C 6 0.000000( 8) 4 0.000062( 22) 1 0.000030( 35) 0 10 H 9 -0.000013( 9) 6 -0.000040( 23) 4 -0.000029( 36) 0 11 H 9 -0.000013( 10) 6 -0.000031( 24) 4 0.000046( 37) 0 12 C 9 0.000060( 11) 6 -0.000109( 25) 4 0.000087( 38) 0 13 H 12 0.000003( 12) 9 -0.000070( 26) 6 0.000026( 39) 0 14 C 12 0.000021( 13) 9 -0.000060( 27) 6 0.000016( 40) 0 15 H 14 0.000018( 14) 12 0.000036( 28) 9 0.000007( 41) 0 16 H 14 0.000014( 15) 12 0.000018( 29) 9 0.000023( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000173741 RMS 0.000051467 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 --- 0.00335 0.00633 0.00774 0.02342 0.03126 Eigenvalues --- 0.07593 0.09878 0.10894 0.12059 0.12210 Eigenvalues --- 0.13007 0.13168 0.13852 0.14385 0.14817 Eigenvalues --- 0.15104 0.20830 0.21808 0.25512 0.27989 Eigenvalues --- 0.30983 0.31413 0.31798 0.32418 0.32938 Eigenvalues --- 0.33637 0.34600 0.34755 0.35161 0.35528 Eigenvalues --- 0.35697 0.36169 0.36326 0.37304 0.39378 Eigenvalues --- 0.39524 0.40846 0.41506 0.43567 0.45479 Eigenvalues --- 0.64982 0.65338 Angle between quadratic step and forces= 67.66 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05380 0.00002 0.00000 0.00005 0.00005 2.05385 B2 2.05691 0.00001 0.00000 0.00002 0.00002 2.05693 B3 2.51993 0.00002 0.00000 0.00002 0.00002 2.51994 B4 2.06333 0.00000 0.00000 0.00001 0.00001 2.06333 B5 2.84233 0.00006 0.00000 0.00021 0.00021 2.84254 B6 2.07495 -0.00001 0.00000 -0.00006 -0.00006 2.07489 B7 2.07817 -0.00001 0.00000 -0.00006 -0.00006 2.07811 B8 2.92560 0.00000 0.00000 0.00004 0.00004 2.92564 B9 2.07495 -0.00001 0.00000 -0.00005 -0.00005 2.07490 B10 2.07817 -0.00001 0.00000 -0.00005 -0.00005 2.07811 B11 2.84233 0.00006 0.00000 0.00026 0.00026 2.84260 B12 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 B13 2.51993 0.00002 0.00000 0.00000 0.00000 2.51993 B14 2.05380 0.00002 0.00000 0.00005 0.00005 2.05385 B15 2.05691 0.00001 0.00000 0.00005 0.00005 2.05696 A1 2.03291 -0.00002 0.00000 0.00018 0.00018 2.03309 A2 2.12683 -0.00008 0.00000 -0.00046 -0.00046 2.12637 A3 2.07620 0.00007 0.00000 0.00013 0.00013 2.07633 A4 2.18710 0.00011 0.00000 0.00040 0.00040 2.18750 A5 1.91563 0.00000 0.00000 0.00026 0.00026 1.91590 A6 1.91590 -0.00002 0.00000 -0.00065 -0.00065 1.91525 A7 1.96670 0.00006 0.00000 0.00026 0.00026 1.96695 A8 1.91313 -0.00004 0.00000 0.00005 0.00005 1.91318 A9 1.88838 -0.00003 0.00000 -0.00005 -0.00005 1.88833 A10 1.96670 -0.00011 0.00000 -0.00045 -0.00045 1.96624 A11 2.01981 -0.00007 0.00000 -0.00021 -0.00021 2.01959 A12 2.18710 -0.00006 0.00000 -0.00018 -0.00018 2.18692 A13 2.12683 0.00004 0.00000 0.00019 0.00019 2.12702 A14 2.12343 0.00002 0.00000 -0.00005 -0.00005 2.12339 D1 3.13688 0.00004 0.00000 -0.00119 -0.00119 3.13568 D2 0.00655 0.00003 0.00000 0.00168 0.00168 0.00823 D3 3.13430 0.00017 0.00000 0.00261 0.00261 3.13691 D4 0.07256 -0.00005 0.00000 0.00227 0.00227 0.07483 D5 2.11254 0.00005 0.00000 0.00248 0.00248 2.11502 D6 -2.06477 0.00003 0.00000 0.00209 0.00209 -2.06268 D7 -1.00285 -0.00003 0.00000 0.00540 0.00540 -0.99746 D8 1.02003 0.00005 0.00000 0.00574 0.00574 1.02577 D9 -3.14159 0.00009 0.00000 0.00574 0.00574 -3.13585 D10 -1.06338 0.00003 0.00000 0.00322 0.00322 -1.06016 D11 2.06477 0.00002 0.00000 0.00285 0.00285 2.06762 D12 -3.13430 0.00001 0.00000 0.00027 0.00027 -3.13403 D13 0.01225 0.00002 0.00000 0.00052 0.00052 0.01277 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.005744 0.001800 NO RMS Displacement 0.001839 0.001200 NO Predicted change in Energy=-7.555925D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H10|PCUSER|10-Feb-2011|1||# freq r b3lyp/6-31g(d) geom=connectivity||app_15hexadiene_b3lyp_631g_freq_anal ysis||0,1|C|H,1,B1|H,1,B2,2,A1|C,1,B3,2,A2,3,D1,0|H,4,B4,1,A3,2,D2,0|C ,4,B5,1,A4,2,D3,0|H,6,B6,4,A5,1,D4,0|H,6,B7,4,A6,1,D5,0|C,6,B8,4,A7,1, D6,0|H,9,B9,6,A8,4,D7,0|H,9,B10,6,A9,4,D8,0|C,9,B11,6,A10,4,D9,0|H,12, B12,9,A11,6,D10,0|C,12,B13,9,A12,6,D11,0|H,14,B14,12,A13,9,D12,0|H,14, B15,12,A14,9,D13,0||B1=1.08682182|B2=1.08847127|B3=1.33348881|B4=1.091 8655|B5=1.50409762|B6=1.09801659|B7=1.09971762|B8=1.54816201|B9=1.0980 1659|B10=1.09971762|B11=1.50409762|B12=1.0918655|B13=1.33348881|B14=1. 08682182|B15=1.08847127|A1=116.47721746|A2=121.85846647|A3=118.9577015 3|A4=125.31156107|A5=109.75772718|A6=109.77290326|A7=112.68341614|A8=1 09.61402903|A9=108.19604108|A10=112.68341614|A11=115.72638619|A12=125. 31156107|A13=121.85846647|A14=121.66374691|D1=179.72978183|D2=0.375243 85|D3=179.58207747|D4=4.15738764|D5=121.03960212|D6=-118.30269362|D7=- 57.45922027|D8=58.44323602|D9=-180.|D10=-60.92694458|D11=118.30269362| D12=-179.58207747|D13=0.70209972||Version=IA32W-G03RevE.01|State=1-AG| HF=-234.6117119|RMSD=2.731e-009|RMSF=3.441e-005|ZeroPoint=0.1424927|Th ermal=0.1498453|Dipole=0.,0.,0.|DipoleDeriv=0.0171111,-0.0035508,-0.10 16719,0.0045249,-0.3008487,0.0030765,-0.1355853,0.0311575,-0.0368373,0 .030702,0.0057676,-0.004185,-0.0079782,0.145389,-0.012218,-0.0272748,0 .0074234,-0.134531,-0.0706604,0.0005807,0.0468074,0.0004996,0.1259702, 0.0022796,0.0952137,-0.0027695,-0.0013459,0.1135062,0.0350975,-0.06745 92,0.0411302,-0.1891212,0.0811032,0.0966409,-0.0265367,0.2854571,-0.10 51862,-0.0027235,0.0774604,0.0004963,0.1074241,-0.0187601,0.0435151,0. 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SIR WM. RAMSAY, 1905 Job cpu time: 0 days 0 hours 6 minutes 2.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 10 13:05:05 2011.