Entering Link 1 = C:\G03W\l1.exe PID= 5656. 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 13-Feb-2010 ****************************************** %chk=C:\g03W\Scratch\cope_react_anti2DFTfreq.chk %mem=6MW %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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 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 1.0885 B2 1.08683 B3 1.33349 B4 1.09188 B5 1.50413 B6 1.09799 B7 1.09972 B8 1.54808 B9 1.09799 B10 1.09972 B11 1.50413 B12 1.09188 B13 1.33349 B14 1.0885 B15 1.08683 A1 116.47821 A2 121.86007 A3 118.96468 A4 125.31443 A5 109.75768 A6 109.77209 A7 112.66455 A8 109.62102 A9 108.19459 A10 112.66455 A11 115.71617 A12 125.31443 A13 121.66114 A14 121.86007 D1 -179.72615 D2 -0.39046 D3 -179.5651 D4 -3.97042 D5 -120.8717 D6 118.48557 D7 57.46724 D8 -58.45739 D9 180. D10 60.71293 D11 -118.48557 D12 -0.72289 D13 179.5651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0885 calculate D2E/DX2 analytically ! ! B2 1.0868 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 1.5481 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 1.0885 calculate D2E/DX2 analytically ! ! B15 1.0868 calculate D2E/DX2 analytically ! ! A1 116.4782 calculate D2E/DX2 analytically ! ! A2 121.8601 calculate D2E/DX2 analytically ! ! A3 118.9647 calculate D2E/DX2 analytically ! ! A4 125.3144 calculate D2E/DX2 analytically ! ! A5 109.7577 calculate D2E/DX2 analytically ! ! A6 109.7721 calculate D2E/DX2 analytically ! ! A7 112.6645 calculate D2E/DX2 analytically ! ! A8 109.621 calculate D2E/DX2 analytically ! ! A9 108.1946 calculate D2E/DX2 analytically ! ! A10 112.6645 calculate D2E/DX2 analytically ! ! A11 115.7162 calculate D2E/DX2 analytically ! ! A12 125.3144 calculate D2E/DX2 analytically ! ! A13 121.6611 calculate D2E/DX2 analytically ! ! A14 121.8601 calculate D2E/DX2 analytically ! ! D1 -179.7261 calculate D2E/DX2 analytically ! ! D2 -0.3905 calculate D2E/DX2 analytically ! ! D3 -179.5651 calculate D2E/DX2 analytically ! ! D4 -3.9704 calculate D2E/DX2 analytically ! ! D5 -120.8717 calculate D2E/DX2 analytically ! ! D6 118.4856 calculate D2E/DX2 analytically ! ! D7 57.4672 calculate D2E/DX2 analytically ! ! D8 -58.4574 calculate D2E/DX2 analytically ! ! D9 180.0 calculate D2E/DX2 analytically ! ! D10 60.7129 calculate D2E/DX2 analytically ! ! D11 -118.4856 calculate D2E/DX2 analytically ! ! D12 -0.7229 calculate D2E/DX2 analytically ! ! D13 179.5651 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 1.088495 3 1 0 0.972824 0.000000 -0.484570 4 6 0 -1.135013 -0.005413 -0.699943 5 1 0 -1.083655 -0.003460 -1.790615 6 6 0 -2.519329 0.003469 -0.111725 7 1 0 -2.457880 -0.056444 0.982902 8 1 0 -3.071039 -0.887405 -0.445399 9 6 0 -3.332482 1.256265 -0.518943 10 1 0 -3.393930 1.316178 -1.613570 11 1 0 -2.780772 2.147140 -0.185269 12 6 0 -4.716798 1.265148 0.069275 13 1 0 -4.768155 1.263195 1.159948 14 6 0 -5.851810 1.259735 -0.630668 15 1 0 -5.851810 1.259735 -1.719163 16 1 0 -6.824634 1.259735 -0.146098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088495 0.000000 3 H 1.086828 1.849574 0.000000 4 C 1.333493 2.118206 2.118818 0.000000 5 H 2.092994 3.076296 2.436159 1.091883 0.000000 6 C 2.521807 2.790620 3.512002 1.504131 2.209045 7 H 2.647727 2.460795 3.731808 2.141157 3.095756 8 H 3.227561 3.545645 4.140272 2.142638 2.557471 9 C 3.599019 3.907364 4.484980 2.540367 2.874245 10 H 3.981796 4.533459 4.698458 2.772008 2.666489 11 H 3.518128 3.737028 4.334659 2.758060 3.175283 12 C 4.884013 4.988746 5.854839 3.877526 4.274142 13 H 5.067193 4.933161 6.104011 4.274142 4.887308 14 C 6.019000 6.227852 6.941463 4.884013 5.067193 15 H 6.227852 6.611623 7.048886 4.988746 4.933161 16 H 6.941463 7.048886 7.905811 5.854839 6.104011 6 7 8 9 10 6 C 0.000000 7 H 1.097987 0.000000 8 H 1.099718 1.762528 0.000000 9 C 1.548077 2.177997 2.160806 0.000000 10 H 2.177997 3.082524 2.514888 1.097987 0.000000 11 H 2.160806 2.514888 3.059474 1.099718 1.762528 12 C 2.540367 2.772008 2.758060 1.504131 2.141157 13 H 2.874245 2.666489 3.175283 2.209045 3.095756 14 C 3.599019 3.981796 3.518128 2.521807 2.647727 15 H 3.907364 4.533459 3.737028 2.790620 2.460795 16 H 4.484980 4.698458 4.334659 3.512002 3.731808 11 12 13 14 15 11 H 0.000000 12 C 2.142638 0.000000 13 H 2.557471 1.091883 0.000000 14 C 3.227561 1.333493 2.092994 0.000000 15 H 3.545645 2.118206 3.076296 1.088495 0.000000 16 H 4.140272 2.118818 2.436159 1.086828 1.849574 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 2.925905 -0.629867 0.315334 2 1 0 2.925905 -0.629867 1.403829 3 1 0 3.898729 -0.629867 -0.169236 4 6 0 1.790892 -0.635281 -0.384609 5 1 0 1.842250 -0.633327 -1.475282 6 6 0 0.406577 -0.626398 0.203609 7 1 0 0.468025 -0.686311 1.298236 8 1 0 -0.145134 -1.517272 -0.130065 9 6 0 -0.406577 0.626398 -0.203609 10 1 0 -0.468025 0.686311 -1.298236 11 1 0 0.145134 1.517272 0.130065 12 6 0 -1.790892 0.635281 0.384609 13 1 0 -1.842250 0.633327 1.475282 14 6 0 -2.925905 0.629867 -0.315334 15 1 0 -2.925905 0.629867 -1.403829 16 1 0 -3.898729 0.629867 0.169236 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2690821 1.3349719 1.3146612 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 211.4917843074 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. 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) = -234.611707598 A.U. after 13 cycles Convg = 0.1774D-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. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 27 IRICut= 27 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. 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. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.78D-15 Conv= 1.00D-12. Inverted reduced A of dimension 160 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 -- -10.18736 -10.18722 -10.18698 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80864 -0.76793 -0.70915 -0.63055 Alpha occ. eigenvalues -- -0.55579 -0.54728 -0.47486 -0.45809 -0.43918 Alpha occ. eigenvalues -- -0.40096 -0.39955 -0.38025 -0.35060 -0.33826 Alpha occ. eigenvalues -- -0.32901 -0.25911 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02744 0.10993 0.11371 0.12811 Alpha virt. eigenvalues -- 0.14705 0.15084 0.15795 0.18784 0.18833 Alpha virt. eigenvalues -- 0.19128 0.20590 0.24365 0.29686 0.31246 Alpha virt. eigenvalues -- 0.37522 0.37744 0.48797 0.51640 0.53031 Alpha virt. eigenvalues -- 0.53176 0.54845 0.58043 0.60573 0.60750 Alpha virt. eigenvalues -- 0.65080 0.66977 0.67847 0.68784 0.70385 Alpha virt. eigenvalues -- 0.74654 0.76297 0.79369 0.83500 0.84899 Alpha virt. eigenvalues -- 0.86693 0.87554 0.90039 0.90130 0.93152 Alpha virt. eigenvalues -- 0.93343 0.95918 0.96566 0.99384 1.10451 Alpha virt. eigenvalues -- 1.17518 1.18906 1.30478 1.30987 1.33706 Alpha virt. eigenvalues -- 1.37828 1.47362 1.48767 1.60898 1.62155 Alpha virt. eigenvalues -- 1.67727 1.71134 1.75443 1.85535 1.90205 Alpha virt. eigenvalues -- 1.91177 1.94103 1.98936 1.99926 2.01695 Alpha virt. eigenvalues -- 2.08907 2.13628 2.20162 2.23364 2.25374 Alpha virt. eigenvalues -- 2.34905 2.35723 2.41823 2.46381 2.51906 Alpha virt. eigenvalues -- 2.59881 2.61748 2.78443 2.78814 2.85151 Alpha virt. eigenvalues -- 2.93640 4.10566 4.12838 4.18608 4.32178 Alpha virt. eigenvalues -- 4.39393 4.51480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007003 0.368727 0.365377 0.685012 -0.047499 -0.032364 2 H 0.368727 0.574894 -0.043778 -0.035281 0.006122 -0.012392 3 H 0.365377 -0.043778 0.568448 -0.024687 -0.008212 0.004904 4 C 0.685012 -0.035281 -0.024687 4.770411 0.367100 0.388331 5 H -0.047499 0.006122 -0.008212 0.367100 0.610193 -0.056897 6 C -0.032364 -0.012392 0.004904 0.388331 -0.056897 5.054514 7 H -0.006768 0.007078 0.000054 -0.037919 0.005400 0.367797 8 H 0.000832 0.000153 -0.000207 -0.032384 -0.001970 0.363107 9 C -0.001604 0.000191 -0.000102 -0.041065 -0.002103 0.351967 10 H 0.000082 0.000020 0.000005 -0.002060 0.004040 -0.038429 11 H 0.001658 0.000066 -0.000051 0.000498 -0.000168 -0.043986 12 C -0.000045 -0.000008 0.000002 0.003966 0.000030 -0.041065 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 -0.001604 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000102 7 8 9 10 11 12 1 C -0.006768 0.000832 -0.001604 0.000082 0.001658 -0.000045 2 H 0.007078 0.000153 0.000191 0.000020 0.000066 -0.000008 3 H 0.000054 -0.000207 -0.000102 0.000005 -0.000051 0.000002 4 C -0.037919 -0.032384 -0.041065 -0.002060 0.000498 0.003966 5 H 0.005400 -0.001970 -0.002103 0.004040 -0.000168 0.000030 6 C 0.367797 0.363107 0.351967 -0.038429 -0.043986 -0.041065 7 H 0.597685 -0.035522 -0.038429 0.005350 -0.004591 -0.002060 8 H -0.035522 0.596285 -0.043986 -0.004591 0.006300 0.000498 9 C -0.038429 -0.043986 5.054514 0.367797 0.363107 0.388331 10 H 0.005350 -0.004591 0.367797 0.597685 -0.035522 -0.037919 11 H -0.004591 0.006300 0.363107 -0.035522 0.596285 -0.032384 12 C -0.002060 0.000498 0.388331 -0.037919 -0.032384 4.770411 13 H 0.004040 -0.000168 -0.056897 0.005400 -0.001970 0.367100 14 C 0.000082 0.001658 -0.032364 -0.006768 0.000832 0.685012 15 H 0.000020 0.000066 -0.012392 0.007078 0.000153 -0.035281 16 H 0.000005 -0.000051 0.004904 0.000054 -0.000207 -0.024687 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 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002103 -0.001604 0.000191 -0.000102 7 H 0.004040 0.000082 0.000020 0.000005 8 H -0.000168 0.001658 0.000066 -0.000051 9 C -0.056897 -0.032364 -0.012392 0.004904 10 H 0.005400 -0.006768 0.007078 0.000054 11 H -0.001970 0.000832 0.000153 -0.000207 12 C 0.367100 0.685012 -0.035281 -0.024687 13 H 0.610193 -0.047499 0.006122 -0.008212 14 C -0.047499 5.007003 0.368727 0.365377 15 H 0.006122 0.368727 0.574894 -0.043778 16 H -0.008212 0.365377 -0.043778 0.568448 Mulliken atomic charges: 1 1 C -0.340409 2 H 0.134209 3 H 0.138249 4 C -0.041902 5 H 0.123958 6 C -0.301866 7 H 0.137780 8 H 0.149981 9 C -0.301866 10 H 0.137780 11 H 0.149981 12 C -0.041902 13 H 0.123958 14 C -0.340409 15 H 0.134209 16 H 0.138249 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067951 2 H 0.000000 3 H 0.000000 4 C 0.082056 5 H 0.000000 6 C -0.014104 7 H 0.000000 8 H 0.000000 9 C -0.014104 10 H 0.000000 11 H 0.000000 12 C 0.082056 13 H 0.000000 14 C -0.067951 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.106861 2 H 0.017973 3 H 0.013830 4 C 0.069970 5 H -0.013688 6 C 0.103678 7 H -0.041148 8 H -0.043755 9 C 0.103678 10 H -0.041148 11 H -0.043755 12 C 0.069970 13 H -0.013688 14 C -0.106861 15 H 0.017973 16 H 0.013830 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.075058 2 H 0.000000 3 H 0.000000 4 C 0.056283 5 H 0.000000 6 C 0.018775 7 H 0.000000 8 H 0.000000 9 C 0.018775 10 H 0.000000 11 H 0.000000 12 C 0.056283 13 H 0.000000 14 C -0.075058 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.1403 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= -37.9513 YY= -40.9892 ZZ= -35.7773 XY= 0.4520 XZ= -0.1236 YZ= 0.2555 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2879 YY= -2.7499 ZZ= 2.4620 XY= 0.4520 XZ= -0.1236 YZ= 0.2555 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= -958.8959 YYYY= -158.3811 ZZZZ= -101.1598 XXXY= 118.2221 XXXZ= -22.5658 YYYX= 140.9770 YYYZ= 6.5624 ZZZX= -14.0384 ZZZY= 4.7174 XXYY= -217.1263 XXZZ= -177.5018 YYZZ= -43.8005 XXYZ= 2.3442 YYXZ= -5.8939 ZZXY= 38.3196 N-N= 2.114917843074D+02 E-N=-9.649504088941D+02 KE= 2.322234556111D+02 Symmetry AG KE= 1.176807704837D+02 Symmetry AU KE= 1.145426851274D+02 Exact polarizability: 93.742 -5.160 36.681 9.602 -0.678 59.458 Approx polarizability: 119.831 -1.297 50.222 20.944 0.054 89.038 Full mass-weighted force constant matrix: Low frequencies --- -11.3173 -5.8150 -0.0006 0.0007 0.0007 14.4131 Low frequencies --- 74.5193 79.1166 121.9084 Diagonal vibrational polarizability: 1.1809250 4.1909829 0.9642162 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 -- 74.5193 79.1166 121.8961 Red. masses -- 2.7679 2.6384 2.4786 Frc consts -- 0.0091 0.0097 0.0217 IR Inten -- 0.0228 0.1125 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.23 0.00 -0.04 0.01 0.18 -0.10 0.13 0.01 2 1 0.00 0.45 0.00 -0.21 -0.09 0.18 -0.15 0.31 0.01 3 1 0.00 0.28 0.00 0.03 0.08 0.33 -0.07 0.15 0.06 4 6 0.00 -0.10 0.00 0.06 0.04 0.00 -0.06 -0.12 -0.04 5 1 0.00 -0.31 0.00 0.23 0.14 0.01 -0.02 -0.29 -0.04 6 6 0.00 -0.14 0.00 -0.02 -0.04 -0.18 -0.08 -0.09 -0.09 7 1 0.00 -0.12 0.00 -0.14 -0.11 -0.18 -0.13 -0.26 -0.10 8 1 0.01 -0.15 0.01 0.05 -0.04 -0.30 -0.17 0.04 -0.26 9 6 0.00 -0.14 0.00 -0.02 -0.04 -0.18 0.08 0.09 0.09 10 1 0.00 -0.12 0.00 -0.14 -0.11 -0.18 0.13 0.26 0.10 11 1 0.01 -0.15 0.01 0.05 -0.04 -0.30 0.17 -0.04 0.26 12 6 0.00 -0.10 0.00 0.06 0.04 0.00 0.06 0.12 0.04 13 1 0.00 -0.31 0.00 0.23 0.14 0.01 0.02 0.29 0.04 14 6 0.00 0.23 0.00 -0.04 0.01 0.18 0.10 -0.13 -0.01 15 1 0.00 0.45 0.00 -0.21 -0.09 0.18 0.15 -0.31 -0.01 16 1 0.00 0.28 0.00 0.03 0.08 0.33 0.07 -0.15 -0.06 4 5 6 AU AG AG Frequencies -- 220.6316 348.9139 394.9238 Red. masses -- 1.7640 2.4903 1.9818 Frc consts -- 0.0506 0.1786 0.1821 IR Inten -- 0.1561 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.04 0.16 -0.02 0.01 0.09 0.01 -0.05 2 1 0.09 -0.31 -0.04 0.18 0.24 0.01 0.37 -0.11 -0.05 3 1 -0.01 0.27 -0.11 0.16 -0.23 0.00 -0.03 0.16 -0.30 4 6 -0.02 0.11 0.02 0.15 -0.08 0.00 -0.03 -0.01 0.15 5 1 -0.06 0.44 0.02 0.21 -0.35 0.00 -0.10 0.12 0.14 6 6 -0.01 -0.13 0.04 0.07 -0.01 -0.08 -0.08 -0.06 0.03 7 1 -0.02 -0.21 0.03 0.02 -0.17 -0.09 -0.28 -0.17 0.04 8 1 0.06 -0.15 -0.05 0.12 0.01 -0.22 -0.08 0.02 -0.17 9 6 -0.01 -0.13 0.04 -0.07 0.01 0.08 0.08 0.06 -0.03 10 1 -0.02 -0.21 0.03 -0.02 0.17 0.09 0.28 0.17 -0.04 11 1 0.06 -0.15 -0.05 -0.12 -0.01 0.22 0.08 -0.02 0.17 12 6 -0.02 0.11 0.02 -0.15 0.08 0.00 0.03 0.01 -0.15 13 1 -0.06 0.44 0.02 -0.21 0.35 0.00 0.10 -0.12 -0.14 14 6 0.02 0.02 -0.04 -0.16 0.02 -0.01 -0.09 -0.01 0.05 15 1 0.09 -0.31 -0.04 -0.18 -0.24 -0.01 -0.37 0.11 0.05 16 1 -0.01 0.27 -0.11 -0.16 0.23 0.00 0.03 -0.16 0.30 7 8 9 AU AG AU Frequencies -- 461.9191 626.1034 669.4752 Red. masses -- 1.9605 1.5564 1.4800 Frc consts -- 0.2465 0.3595 0.3908 IR Inten -- 2.9073 0.0000 20.0285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.02 0.04 0.02 0.01 0.02 0.02 0.01 2 1 -0.37 -0.09 0.02 -0.03 -0.31 0.01 0.07 -0.31 0.01 3 1 0.01 0.10 0.26 0.07 0.49 0.08 0.00 0.49 -0.03 4 6 0.00 0.00 -0.13 0.06 -0.13 -0.04 0.01 -0.13 0.01 5 1 0.00 0.11 -0.13 0.09 0.22 -0.04 0.04 0.20 0.02 6 6 0.10 -0.02 0.07 0.02 -0.05 0.01 -0.02 0.05 -0.03 7 1 0.33 0.10 0.06 0.13 0.08 0.01 -0.01 0.21 -0.02 8 1 0.04 -0.06 0.27 -0.10 -0.04 0.18 -0.17 0.09 0.13 9 6 0.10 -0.02 0.07 -0.02 0.05 -0.01 -0.02 0.05 -0.03 10 1 0.33 0.10 0.06 -0.13 -0.08 -0.01 -0.01 0.21 -0.02 11 1 0.04 -0.06 0.27 0.10 0.04 -0.18 -0.17 0.09 0.13 12 6 0.00 0.00 -0.13 -0.06 0.13 0.04 0.01 -0.13 0.01 13 1 0.00 0.11 -0.13 -0.09 -0.22 0.04 0.04 0.20 0.02 14 6 -0.10 0.00 0.02 -0.04 -0.02 -0.01 0.02 0.02 0.01 15 1 -0.37 -0.09 0.02 0.03 0.31 -0.01 0.07 -0.31 0.01 16 1 0.01 0.10 0.26 -0.07 -0.49 -0.08 0.00 0.49 -0.03 10 11 12 AU AU AG Frequencies -- 788.1482 938.4053 938.7436 Red. masses -- 1.2193 2.0518 1.3501 Frc consts -- 0.4462 1.0646 0.7010 IR Inten -- 4.0906 8.5201 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.11 0.05 0.03 0.02 0.11 -0.01 2 1 0.11 0.03 0.01 0.28 -0.20 0.02 -0.10 -0.45 -0.01 3 1 -0.02 -0.10 -0.06 -0.31 -0.18 -0.36 0.08 -0.50 0.11 4 6 0.00 0.04 0.01 -0.07 -0.02 0.06 0.01 -0.03 -0.01 5 1 0.09 -0.02 0.02 0.04 0.01 0.07 -0.06 0.01 -0.01 6 6 -0.05 -0.04 -0.05 0.14 0.01 -0.06 -0.01 -0.02 0.03 7 1 0.07 0.45 -0.03 0.18 0.00 -0.06 -0.06 -0.03 0.03 8 1 0.08 -0.29 0.39 0.17 0.00 -0.07 -0.02 0.00 -0.01 9 6 -0.05 -0.04 -0.05 0.14 0.01 -0.06 0.01 0.02 -0.03 10 1 0.07 0.45 -0.03 0.18 0.00 -0.06 0.06 0.03 -0.03 11 1 0.08 -0.29 0.39 0.17 0.00 -0.07 0.02 0.00 0.01 12 6 0.00 0.04 0.01 -0.07 -0.02 0.06 -0.01 0.03 0.01 13 1 0.09 -0.02 0.02 0.04 0.01 0.07 0.06 -0.01 0.01 14 6 0.02 0.00 0.01 -0.11 0.05 0.03 -0.02 -0.11 0.01 15 1 0.11 0.03 0.01 0.28 -0.20 0.02 0.10 0.45 0.01 16 1 -0.02 -0.10 -0.06 -0.31 -0.18 -0.36 -0.08 0.50 -0.11 13 14 15 AU AG AG Frequencies -- 940.2761 942.0598 1002.5371 Red. masses -- 1.4002 1.4211 1.8468 Frc consts -- 0.7294 0.7431 1.0936 IR Inten -- 64.8697 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 0.01 0.05 -0.04 -0.05 0.06 -0.01 0.01 2 1 0.08 0.47 0.01 -0.35 0.17 -0.04 0.04 0.24 0.01 3 1 -0.09 0.48 -0.10 0.23 0.12 0.32 0.09 -0.18 0.07 4 6 -0.02 0.04 0.02 0.02 0.02 -0.02 0.04 0.05 -0.04 5 1 0.01 -0.02 0.02 -0.24 -0.01 -0.03 0.19 0.17 -0.04 6 6 0.04 0.00 -0.02 -0.02 -0.04 0.10 -0.16 -0.04 -0.03 7 1 0.05 0.01 -0.02 -0.23 -0.13 0.10 0.03 0.22 -0.03 8 1 0.06 -0.01 -0.01 0.04 0.00 -0.10 -0.40 0.00 0.29 9 6 0.04 0.00 -0.02 0.02 0.04 -0.10 0.16 0.04 0.03 10 1 0.05 0.01 -0.02 0.23 0.13 -0.10 -0.03 -0.22 0.03 11 1 0.06 -0.01 -0.01 -0.04 0.00 0.10 0.40 0.00 -0.29 12 6 -0.02 0.04 0.02 -0.02 -0.02 0.02 -0.04 -0.05 0.04 13 1 0.01 -0.02 0.02 0.24 0.01 0.03 -0.19 -0.17 0.04 14 6 -0.03 -0.11 0.01 -0.05 0.04 0.05 -0.06 0.01 -0.01 15 1 0.08 0.47 0.01 0.35 -0.17 0.04 -0.04 -0.24 -0.01 16 1 -0.09 0.48 -0.10 -0.23 -0.12 -0.32 -0.09 0.18 -0.07 16 17 18 AG AU AG Frequencies -- 1033.7884 1036.4270 1043.2054 Red. masses -- 2.5701 1.0884 1.3010 Frc consts -- 1.6183 0.6888 0.8342 IR Inten -- 0.0000 19.8095 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.00 2 1 -0.09 -0.24 -0.02 -0.07 -0.33 -0.01 -0.03 0.29 -0.01 3 1 0.09 0.23 0.10 0.03 0.24 0.04 0.00 -0.19 0.01 4 6 0.01 -0.03 -0.01 -0.01 0.05 0.01 0.00 -0.09 0.01 5 1 -0.02 -0.20 -0.01 -0.09 -0.54 0.01 -0.05 0.59 0.01 6 6 -0.09 0.24 -0.06 0.01 0.00 0.00 0.02 0.07 0.00 7 1 -0.31 0.20 -0.05 -0.07 0.05 0.01 -0.06 -0.05 -0.01 8 1 -0.08 0.27 -0.17 0.11 -0.04 -0.05 0.06 0.07 -0.08 9 6 0.09 -0.24 0.06 0.01 0.00 0.00 -0.02 -0.07 0.00 10 1 0.31 -0.20 0.05 -0.07 0.05 0.01 0.06 0.05 0.01 11 1 0.08 -0.27 0.17 0.11 -0.04 -0.05 -0.06 -0.07 0.08 12 6 -0.01 0.03 0.01 -0.01 0.05 0.01 0.00 0.09 -0.01 13 1 0.02 0.20 0.01 -0.09 -0.54 0.01 0.05 -0.59 -0.01 14 6 -0.03 -0.01 0.02 0.00 -0.01 -0.01 0.00 -0.01 0.00 15 1 0.09 0.24 0.02 -0.07 -0.33 -0.01 0.03 -0.29 0.01 16 1 -0.09 -0.23 -0.10 0.03 0.24 0.04 0.00 0.19 -0.01 19 20 21 AU AG AU Frequencies -- 1068.1187 1203.4908 1251.4744 Red. masses -- 1.3450 2.0980 1.4151 Frc consts -- 0.9041 1.7904 1.3059 IR Inten -- 9.6171 0.0000 0.6844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.05 0.05 0.00 -0.05 0.04 0.00 -0.03 2 1 0.28 -0.08 0.05 -0.27 0.00 -0.05 -0.14 0.01 -0.03 3 1 -0.12 0.04 -0.17 0.18 0.00 0.22 0.12 -0.03 0.14 4 6 0.04 0.03 -0.07 -0.07 0.00 0.13 -0.05 0.03 0.08 5 1 0.36 -0.19 -0.06 -0.30 0.01 0.12 -0.09 -0.04 0.08 6 6 -0.06 -0.01 0.03 0.02 -0.02 -0.15 0.02 -0.03 -0.07 7 1 0.23 -0.19 0.01 0.30 0.19 -0.15 0.43 -0.08 -0.09 8 1 -0.28 0.12 0.05 0.04 -0.13 0.15 -0.41 0.18 0.10 9 6 -0.06 -0.01 0.03 -0.02 0.02 0.15 0.02 -0.03 -0.07 10 1 0.23 -0.19 0.01 -0.30 -0.19 0.15 0.43 -0.08 -0.09 11 1 -0.28 0.12 0.05 -0.04 0.13 -0.15 -0.41 0.18 0.10 12 6 0.04 0.03 -0.07 0.07 0.00 -0.13 -0.05 0.03 0.08 13 1 0.36 -0.19 -0.06 0.30 -0.01 -0.12 -0.09 -0.04 0.08 14 6 -0.01 0.00 0.05 -0.05 0.00 0.05 0.04 0.00 -0.03 15 1 0.28 -0.08 0.05 0.27 0.00 0.05 -0.14 0.01 -0.03 16 1 -0.12 0.04 -0.17 -0.18 0.00 -0.22 0.12 -0.03 0.14 22 23 24 AU AG AG Frequencies -- 1288.8896 1324.0311 1338.8591 Red. masses -- 1.2799 1.1082 1.2565 Frc consts -- 1.2527 1.1446 1.3271 IR Inten -- 6.4056 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.02 0.00 0.03 0.01 0.00 0.07 2 1 -0.07 -0.03 -0.02 0.15 0.00 0.04 0.25 0.00 0.07 3 1 0.06 0.05 0.08 0.04 -0.01 0.06 -0.03 0.00 -0.03 4 6 -0.02 -0.03 0.03 -0.02 0.01 -0.01 0.02 0.00 -0.06 5 1 0.19 0.02 0.04 -0.29 -0.03 -0.03 -0.53 0.01 -0.09 6 6 -0.07 0.06 0.00 0.03 0.02 0.02 -0.01 -0.02 -0.04 7 1 0.39 -0.24 -0.04 0.31 -0.24 -0.01 -0.20 0.20 -0.02 8 1 0.41 -0.23 -0.02 -0.37 0.30 -0.04 0.15 -0.15 0.04 9 6 -0.07 0.06 0.00 -0.03 -0.02 -0.02 0.01 0.02 0.04 10 1 0.39 -0.24 -0.04 -0.31 0.24 0.01 0.20 -0.20 0.02 11 1 0.41 -0.23 -0.02 0.37 -0.30 0.04 -0.15 0.15 -0.04 12 6 -0.02 -0.03 0.03 0.02 -0.01 0.01 -0.02 0.00 0.06 13 1 0.19 0.02 0.04 0.29 0.03 0.03 0.53 -0.01 0.09 14 6 0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 0.00 -0.07 15 1 -0.07 -0.03 -0.02 -0.15 0.00 -0.04 -0.25 0.00 -0.07 16 1 0.06 0.05 0.08 -0.04 0.01 -0.06 0.03 0.00 0.03 25 26 27 AU AG AG Frequencies -- 1342.7794 1383.4153 1473.6895 Red. masses -- 1.2407 1.4098 1.1804 Frc consts -- 1.3181 1.5897 1.5103 IR Inten -- 1.3866 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.07 -0.01 0.00 -0.01 -0.01 0.00 -0.02 2 1 -0.31 0.01 -0.08 -0.14 0.02 -0.02 0.41 0.01 -0.01 3 1 -0.03 -0.01 -0.06 -0.07 -0.03 -0.11 0.22 0.00 0.41 4 6 0.01 0.01 0.06 0.02 0.01 0.02 -0.07 0.00 -0.01 5 1 0.57 0.00 0.09 0.01 0.01 0.02 0.18 0.01 0.00 6 6 0.03 -0.02 0.02 0.12 -0.05 -0.03 0.03 -0.02 0.01 7 1 -0.19 0.08 0.04 -0.37 0.31 0.02 -0.04 0.21 0.01 8 1 -0.06 0.05 0.00 -0.38 0.25 -0.01 0.03 0.05 -0.17 9 6 0.03 -0.02 0.02 -0.12 0.05 0.03 -0.03 0.02 -0.01 10 1 -0.19 0.08 0.04 0.37 -0.31 -0.02 0.04 -0.21 -0.01 11 1 -0.06 0.05 0.00 0.38 -0.25 0.01 -0.03 -0.05 0.17 12 6 0.01 0.01 0.06 -0.02 -0.01 -0.02 0.07 0.00 0.01 13 1 0.57 0.00 0.09 -0.01 -0.01 -0.02 -0.18 -0.01 0.00 14 6 -0.03 0.00 -0.07 0.01 0.00 0.01 0.01 0.00 0.02 15 1 -0.31 0.01 -0.08 0.14 -0.02 0.02 -0.41 -0.01 0.01 16 1 -0.03 -0.01 -0.06 0.07 0.03 0.11 -0.22 0.00 -0.41 28 29 30 AU AG AU Frequencies -- 1476.3165 1508.1631 1522.9442 Red. masses -- 1.1823 1.1103 1.1070 Frc consts -- 1.5182 1.4879 1.5127 IR Inten -- 1.4920 0.0000 5.6225 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.03 0.01 0.00 0.01 0.01 0.00 0.01 2 1 -0.42 0.00 0.01 -0.12 0.01 0.01 -0.08 0.01 0.01 3 1 -0.22 0.00 -0.43 -0.07 -0.01 -0.13 -0.04 -0.01 -0.08 4 6 0.08 0.00 0.01 0.02 0.00 0.00 0.01 -0.01 0.00 5 1 -0.20 -0.01 0.00 -0.05 0.02 0.00 -0.01 0.02 0.00 6 6 -0.03 0.01 -0.01 -0.04 -0.03 0.04 -0.04 -0.04 0.04 7 1 0.05 -0.12 -0.02 0.30 0.37 0.03 0.27 0.41 0.03 8 1 -0.02 -0.04 0.11 0.06 0.11 -0.46 0.05 0.12 -0.47 9 6 -0.03 0.01 -0.01 0.04 0.03 -0.04 -0.04 -0.04 0.04 10 1 0.05 -0.12 -0.02 -0.30 -0.37 -0.03 0.27 0.41 0.03 11 1 -0.02 -0.04 0.11 -0.06 -0.11 0.46 0.05 0.12 -0.47 12 6 0.08 0.00 0.01 -0.02 0.00 0.00 0.01 -0.01 0.00 13 1 -0.20 -0.01 0.00 0.05 -0.02 0.00 -0.01 0.02 0.00 14 6 0.02 0.00 0.03 -0.01 0.00 -0.01 0.01 0.00 0.01 15 1 -0.42 0.00 0.01 0.12 -0.01 -0.01 -0.08 0.01 0.01 16 1 -0.22 0.00 -0.43 0.07 0.01 0.13 -0.04 -0.01 -0.08 31 32 33 AG AU AG Frequencies -- 1731.3458 1734.5957 3021.7452 Red. masses -- 4.4519 4.5017 1.0618 Frc consts -- 7.8625 7.9803 5.7120 IR Inten -- 0.0000 18.1678 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 0.13 -0.23 0.00 -0.13 0.00 0.00 0.00 2 1 -0.33 0.00 0.16 0.32 0.00 -0.16 0.00 0.00 0.01 3 1 0.03 0.00 -0.32 -0.04 0.00 0.32 0.00 0.00 0.00 4 6 -0.27 0.00 -0.11 0.27 0.00 0.11 0.00 0.00 0.00 5 1 0.26 0.00 -0.12 -0.27 0.00 0.12 0.00 0.00 -0.02 6 6 0.04 0.00 0.01 -0.05 0.00 -0.01 -0.02 -0.04 0.01 7 1 -0.11 0.01 0.01 0.13 -0.02 -0.02 -0.03 0.01 -0.32 8 1 0.10 -0.03 -0.02 -0.07 0.01 0.03 0.32 0.50 0.20 9 6 -0.04 0.00 -0.01 -0.05 0.00 -0.01 0.02 0.04 -0.01 10 1 0.11 -0.01 -0.01 0.13 -0.02 -0.02 0.03 -0.01 0.32 11 1 -0.10 0.03 0.02 -0.07 0.01 0.03 -0.32 -0.50 -0.20 12 6 0.27 0.00 0.11 0.27 0.00 0.11 0.00 0.00 0.00 13 1 -0.26 0.00 0.12 -0.27 0.00 0.12 0.00 0.00 0.02 14 6 -0.23 0.00 -0.13 -0.23 0.00 -0.13 0.00 0.00 0.00 15 1 0.33 0.00 -0.16 0.32 0.00 -0.16 0.00 0.00 -0.01 16 1 -0.03 0.00 0.32 -0.04 0.00 0.32 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3031.2836 3060.2490 3080.3664 Red. masses -- 1.0612 1.0984 1.1026 Frc consts -- 5.7452 6.0606 6.1642 IR Inten -- 53.5867 0.0000 35.7372 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 0.01 0.00 0.00 -0.01 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.12 6 6 -0.02 -0.04 0.02 0.02 0.02 0.06 -0.02 -0.02 -0.06 7 1 -0.03 0.01 -0.38 -0.03 0.03 -0.63 0.03 -0.03 0.58 8 1 0.30 0.48 0.19 -0.16 -0.25 -0.09 0.19 0.30 0.11 9 6 -0.02 -0.04 0.02 -0.02 -0.02 -0.06 -0.02 -0.02 -0.06 10 1 -0.03 0.01 -0.38 0.03 -0.03 0.63 0.03 -0.03 0.58 11 1 0.30 0.48 0.19 0.16 0.25 0.09 0.19 0.30 0.11 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 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 -0.01 0.00 0.00 -0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 37 38 39 AG AU AU Frequencies -- 3135.7131 3136.7874 3155.8103 Red. masses -- 1.0836 1.0836 1.0660 Frc consts -- 6.2775 6.2817 6.2552 IR Inten -- 0.0000 56.1193 14.8332 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 0.00 0.03 2 1 0.00 0.00 0.09 0.00 0.00 0.09 0.01 0.00 -0.55 3 1 0.15 0.00 -0.08 0.14 0.00 -0.08 -0.36 0.00 0.19 4 6 0.00 0.00 -0.06 0.00 0.00 -0.06 -0.01 0.00 -0.02 5 1 -0.03 0.00 0.68 -0.03 0.00 0.67 -0.01 0.00 0.16 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.04 0.01 -0.01 0.10 0.00 0.00 0.01 8 1 0.02 0.03 0.01 0.03 0.04 0.01 0.01 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 -0.04 0.01 -0.01 0.10 0.00 0.00 0.01 11 1 -0.02 -0.03 -0.01 0.03 0.04 0.01 0.01 0.01 0.00 12 6 0.00 0.00 0.06 0.00 0.00 -0.06 -0.01 0.00 -0.02 13 1 0.03 0.00 -0.68 -0.03 0.00 0.67 -0.01 0.00 0.16 14 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.03 15 1 0.00 0.00 -0.09 0.00 0.00 0.09 0.01 0.00 -0.55 16 1 -0.15 0.00 0.08 0.14 0.00 -0.08 -0.36 0.00 0.19 40 41 42 AG AG AU Frequencies -- 3156.0648 3234.1881 3234.2153 Red. masses -- 1.0663 1.1155 1.1155 Frc consts -- 6.2578 6.8748 6.8750 IR Inten -- 0.0000 0.0000 45.4114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.03 0.04 0.00 -0.06 -0.04 0.00 0.06 2 1 -0.01 0.00 0.55 0.01 0.00 0.43 -0.01 0.00 -0.43 3 1 0.36 0.00 -0.19 -0.50 0.00 0.25 0.50 0.00 -0.24 4 6 0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 5 1 0.01 0.00 -0.16 0.00 0.00 0.08 0.00 0.00 -0.08 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 0.00 0.00 0.01 0.00 0.00 -0.01 8 1 -0.01 -0.01 0.00 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 0.00 0.00 -0.01 0.00 0.00 -0.01 11 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 13 1 -0.01 0.00 0.16 0.00 0.00 -0.08 0.00 0.00 -0.08 14 6 0.04 0.00 0.03 -0.04 0.00 0.06 -0.04 0.00 0.06 15 1 0.01 0.00 -0.55 -0.01 0.00 -0.43 -0.01 0.00 -0.43 16 1 -0.36 0.00 0.19 0.50 0.00 -0.25 0.50 0.00 -0.24 ------------------- - 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 -- 110.930731351.894551372.78048 X 0.96493 -0.04089 0.25929 Y -0.26066 -0.03258 0.96488 Z 0.03101 0.99863 0.04210 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78079 0.06407 0.06309 Rotational constants (GHZ): 16.26908 1.33497 1.31466 Zero-point vibrational energy 374165.7 (Joules/Mol) 89.42776 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.22 113.83 175.38 317.44 502.01 (Kelvin) 568.21 664.60 900.82 963.22 1133.97 1350.15 1350.64 1352.85 1355.41 1442.43 1487.39 1491.19 1500.94 1536.78 1731.55 1800.59 1854.42 1904.98 1926.32 1931.96 1990.42 2120.31 2124.09 2169.91 2191.17 2491.02 2495.69 4347.61 4361.34 4403.01 4431.95 4511.59 4513.13 4540.50 4540.87 4653.27 4653.31 Zero-point correction= 0.142512 (Hartree/Particle) Thermal correction to Energy= 0.149860 Thermal correction to Enthalpy= 0.150804 Thermal correction to Gibbs Free Energy= 0.110926 Sum of electronic and zero-point Energies= -234.469195 Sum of electronic and thermal Energies= -234.461847 Sum of electronic and thermal Enthalpies= -234.460903 Sum of electronic and thermal Free Energies= -234.500782 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.039 25.456 83.932 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.261 19.495 17.979 Vibration 1 0.599 1.966 4.030 Vibration 2 0.600 1.963 3.913 Vibration 3 0.609 1.931 3.070 Vibration 4 0.647 1.810 1.954 Vibration 5 0.726 1.577 1.171 Vibration 6 0.762 1.481 0.981 Vibration 7 0.820 1.335 0.761 Q Log10(Q) Ln(Q) Total Bot 0.950195D-51 -51.022187 -117.482928 Total V=0 0.337861D+15 14.528738 33.453656 Vib (Bot) 0.200157D-63 -63.698629 -146.671514 Vib (Bot) 1 0.276589D+01 0.441835 1.017363 Vib (Bot) 2 0.260339D+01 0.415540 0.956815 Vib (Bot) 3 0.167575D+01 0.224209 0.516259 Vib (Bot) 4 0.896296D+00 -0.047548 -0.109484 Vib (Bot) 5 0.529155D+00 -0.276417 -0.636474 Vib (Bot) 6 0.452989D+00 -0.343912 -0.791888 Vib (Bot) 7 0.367635D+00 -0.434583 -1.000663 Vib (V=0) 0.711700D+02 1.852297 4.265071 Vib (V=0) 1 0.331072D+01 0.519923 1.197167 Vib (V=0) 2 0.315097D+01 0.498444 1.147711 Vib (V=0) 3 0.224875D+01 0.351941 0.810375 Vib (V=0) 4 0.152633D+01 0.183648 0.422864 Vib (V=0) 5 0.122801D+01 0.089203 0.205399 Vib (V=0) 6 0.117468D+01 0.069921 0.160999 Vib (V=0) 7 0.112061D+01 0.049454 0.113873 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162422D+06 5.210644 11.997952 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023201 0.000010916 0.000002134 2 1 0.000005962 -0.000005886 0.000010257 3 1 0.000019787 -0.000005904 0.000008111 4 6 0.000074277 0.000016140 -0.000017751 5 1 -0.000020340 -0.000005892 -0.000000768 6 6 -0.000067575 -0.000077868 0.000049451 7 1 0.000013203 0.000014433 -0.000016944 8 1 0.000002953 0.000016213 -0.000002975 9 6 0.000067575 0.000077868 -0.000049451 10 1 -0.000013203 -0.000014433 0.000016944 11 1 -0.000002953 -0.000016213 0.000002975 12 6 -0.000074277 -0.000016140 0.000017751 13 1 0.000020340 0.000005892 0.000000768 14 6 0.000023201 -0.000010916 -0.000002134 15 1 -0.000005962 0.000005886 -0.000010257 16 1 -0.000019787 0.000005904 -0.000008111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077868 RMS 0.000030205 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000010( 1) 3 H 1 0.000014( 2) 2 -0.000183( 16) 4 C 1 0.000013( 3) 3 -0.000150( 17) 2 0.000046( 30) 0 5 H 4 0.000000( 4) 1 0.000042( 18) 3 0.000010( 31) 0 6 C 4 0.000051( 5) 1 0.000151( 19) 3 0.000060( 32) 0 7 H 6 -0.000017( 6) 4 -0.000029( 20) 1 0.000027( 33) 0 8 H 6 -0.000014( 7) 4 0.000002( 21) 1 -0.000019( 34) 0 9 C 6 0.000042( 8) 4 -0.000104( 22) 1 0.000030( 35) 0 10 H 9 -0.000017( 9) 6 -0.000008( 23) 4 0.000038( 36) 0 11 H 9 -0.000014( 10) 6 -0.000018( 24) 4 -0.000009( 37) 0 12 C 9 0.000051( 11) 6 0.000030( 25) 4 -0.000077( 38) 0 13 H 12 0.000000( 12) 9 -0.000042( 26) 6 0.000011( 39) 0 14 C 12 0.000013( 13) 9 -0.000061( 27) 6 -0.000013( 40) 0 15 H 14 0.000010( 14) 12 0.000012( 28) 9 -0.000010( 41) 0 16 H 14 0.000014( 15) 12 0.000033( 29) 9 0.000010( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000182863 RMS 0.000054508 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 --- 0.00419 0.00673 0.00719 0.02155 0.03118 Eigenvalues --- 0.07582 0.10159 0.11125 0.12116 0.12287 Eigenvalues --- 0.13017 0.13242 0.13974 0.14346 0.14845 Eigenvalues --- 0.15038 0.20819 0.21756 0.25467 0.27972 Eigenvalues --- 0.31013 0.31443 0.31814 0.32423 0.32896 Eigenvalues --- 0.33607 0.34591 0.34712 0.35183 0.35518 Eigenvalues --- 0.35708 0.36187 0.36419 0.37324 0.39148 Eigenvalues --- 0.39434 0.40904 0.41710 0.43655 0.45601 Eigenvalues --- 0.64978 0.65330 Angle between quadratic step and forces= 70.60 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05696 0.00001 0.00000 0.00002 0.00002 2.05698 B2 2.05381 0.00001 0.00000 0.00008 0.00008 2.05388 B3 2.51994 0.00001 0.00000 -0.00004 -0.00004 2.51989 B4 2.06336 0.00000 0.00000 0.00001 0.00001 2.06337 B5 2.84240 0.00005 0.00000 0.00018 0.00018 2.84257 B6 2.07489 -0.00002 0.00000 -0.00008 -0.00008 2.07482 B7 2.07817 -0.00001 0.00000 -0.00005 -0.00005 2.07811 B8 2.92544 0.00004 0.00000 0.00017 0.00017 2.92561 B9 2.07489 -0.00002 0.00000 -0.00005 -0.00005 2.07484 B10 2.07817 -0.00001 0.00000 -0.00007 -0.00007 2.07810 B11 2.84240 0.00005 0.00000 0.00021 0.00021 2.84261 B12 2.06336 0.00000 0.00000 -0.00001 -0.00001 2.06335 B13 2.51994 0.00001 0.00000 0.00000 0.00000 2.51994 B14 2.05696 0.00001 0.00000 0.00003 0.00003 2.05699 B15 2.05381 0.00001 0.00000 0.00004 0.00004 2.05385 A1 2.03293 -0.00018 0.00000 -0.00067 -0.00067 2.03226 A2 2.12686 -0.00015 0.00000 -0.00035 -0.00035 2.12651 A3 2.07633 0.00004 0.00000 -0.00017 -0.00017 2.07616 A4 2.18715 0.00015 0.00000 0.00067 0.00067 2.18782 A5 1.91563 -0.00003 0.00000 0.00017 0.00017 1.91580 A6 1.91588 0.00000 0.00000 -0.00001 -0.00001 1.91587 A7 1.96637 -0.00010 0.00000 -0.00062 -0.00062 1.96575 A8 1.91325 -0.00001 0.00000 -0.00022 -0.00022 1.91303 A9 1.88835 -0.00002 0.00000 0.00002 0.00002 1.88837 A10 1.96637 0.00003 0.00000 0.00018 0.00018 1.96654 A11 2.01963 -0.00004 0.00000 0.00000 0.00000 2.01963 A12 2.18715 -0.00006 0.00000 -0.00025 -0.00025 2.18690 A13 2.12339 0.00001 0.00000 -0.00004 -0.00004 2.12335 A14 2.12686 0.00003 0.00000 0.00017 0.00017 2.12703 D1 -3.13681 0.00005 0.00000 0.00020 0.00020 -3.13661 D2 -0.00681 0.00001 0.00000 0.00028 0.00028 -0.00654 D3 -3.13400 0.00006 0.00000 0.00035 0.00035 -3.13365 D4 -0.06930 0.00003 0.00000 0.00220 0.00220 -0.06710 D5 -2.10961 -0.00002 0.00000 0.00175 0.00175 -2.10786 D6 2.06796 0.00003 0.00000 0.00220 0.00220 2.07016 D7 1.00299 0.00004 0.00000 -0.00219 -0.00219 1.00080 D8 -1.02027 -0.00001 0.00000 -0.00228 -0.00228 -1.02256 D9 3.14159 -0.00008 0.00000 -0.00261 -0.00261 3.13898 D10 1.05964 0.00001 0.00000 0.00015 0.00015 1.05979 D11 -2.06796 -0.00001 0.00000 -0.00003 -0.00003 -2.06799 D12 -0.01262 -0.00001 0.00000 -0.00004 -0.00004 -0.01265 D13 3.13400 0.00001 0.00000 0.00018 0.00018 3.13418 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.002611 0.001800 NO RMS Displacement 0.000867 0.001200 YES Predicted change in Energy=-3.298263D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H10|PCUSER|13-Feb-2010|1||# freq r b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C|H,1,B1|H, 1,B2,2,A1|C,1,B3,3,A2,2,D1,0|H,4,B4,1,A3,3,D2,0|C,4,B5,1,A4,3,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,1 2,B13,9,A12,6,D11,0|H,14,B14,12,A13,9,D12,0|H,14,B15,12,A14,9,D13,0||B 1=1.08849545|B2=1.08682793|B3=1.33349297|B4=1.09188264|B5=1.50413087|B 6=1.09798694|B7=1.09971791|B8=1.54807674|B9=1.09798694|B10=1.09971791| B11=1.50413087|B12=1.09188264|B13=1.33349297|B14=1.08849545|B15=1.0868 2793|A1=116.47820609|A2=121.86007044|A3=118.96468018|A4=125.31443437|A 5=109.75767822|A6=109.77208771|A7=112.66454815|A8=109.62101717|A9=108. 19458958|A10=112.66454815|A11=115.71617476|A12=125.31443437|A13=121.66 113892|A14=121.86007044|D1=-179.72614655|D2=-0.39045509|D3=-179.565095 91|D4=-3.97041874|D5=-120.87170159|D6=118.48556504|D7=57.4672371|D8=-5 8.45738526|D9=180.|D10=60.71292894|D11=-118.48556504|D12=-0.72289379|D 13=179.56509591||Version=IA32W-G03RevE.01|State=1-AG|HF=-234.6117076|R MSD=1.774e-009|RMSF=3.021e-005|ZeroPoint=0.1425122|Thermal=0.1498602|D ipole=0.,0.,0.|DipoleDeriv=-0.1208402,0.0262504,-0.0670556,0.0046766,- 0.3008415,0.0026697,-0.0329823,-0.0169964,0.101099,0.0414958,-0.002193 6,0.0393465,0.002304,0.125985,-0.0006106,-0.009124,0.0017463,-0.113561 ,-0.1142891,0.0092281,0.0448863,-0.014457,0.1453607,-0.0017249,0.06798 79,0.0018542,0.010418,0.26294,-0.0081158,0.0224022,0.0908525,-0.188917 6,0.0006993,-0.1419865,0.0431609,0.135889,-0.007263,0.003302,-0.005319 3,-0.0164694,0.107379,0.0088983,0.0286714,-0.0046993,-0.1411795,0.0035 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DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 0 hours 12 minutes 15.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Sat Feb 13 00:20:52 2010.