Entering Link 1 = C:\G03W\l1.exe PID= 4768. 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 11-Nov-2010 ****************************************** %chk=C:\g03w\Scratch\try9_anti2_higher_level_freq.chk %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; ---------------- Ci a.k.a. anti 2 ---------------- 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 H 4 B5 1 A4 2 D3 0 C 4 B6 1 A5 2 D4 0 H 7 B7 4 A6 1 D5 0 C 1 B8 4 A7 7 D6 0 H 9 B9 1 A8 4 D7 0 C 9 B10 1 A9 4 D8 0 H 11 B11 9 A10 1 D9 0 H 11 B12 9 A11 1 D10 0 C 7 B13 4 A12 1 D11 0 H 14 B14 7 A13 4 D12 0 H 14 B15 7 A14 4 D13 0 Variables: B1 1.09799 B2 1.09974 B3 1.54808 B4 1.09974 B5 1.09799 B6 1.50413 B7 1.09187 B8 1.50413 B9 1.09187 B10 1.33349 B11 1.08849 B12 1.08683 B13 1.33349 B14 1.08849 B15 1.08683 A1 106.64122 A2 109.60776 A3 108.1923 A4 109.60776 A5 112.67497 A6 115.7301 A7 112.67497 A8 115.7301 A9 125.29254 A10 121.64777 A11 121.86855 A12 125.29254 A13 121.64777 A14 121.86855 D1 -116.89724 D2 -64.08268 D3 180. D4 57.47591 D5 -60.62121 D6 180. D7 60.62121 D8 -118.6002 D9 -0.7029 D10 179.58408 D11 118.6002 D12 0.7029 D13 -179.58408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.098 calculate D2E/DX2 analytically ! ! B2 1.0997 calculate D2E/DX2 analytically ! ! B3 1.5481 calculate D2E/DX2 analytically ! ! B4 1.0997 calculate D2E/DX2 analytically ! ! B5 1.098 calculate D2E/DX2 analytically ! ! B6 1.5041 calculate D2E/DX2 analytically ! ! B7 1.0919 calculate D2E/DX2 analytically ! ! B8 1.5041 calculate D2E/DX2 analytically ! ! B9 1.0919 calculate D2E/DX2 analytically ! ! B10 1.3335 calculate D2E/DX2 analytically ! ! B11 1.0885 calculate D2E/DX2 analytically ! ! B12 1.0868 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 106.6412 calculate D2E/DX2 analytically ! ! A2 109.6078 calculate D2E/DX2 analytically ! ! A3 108.1923 calculate D2E/DX2 analytically ! ! A4 109.6078 calculate D2E/DX2 analytically ! ! A5 112.675 calculate D2E/DX2 analytically ! ! A6 115.7301 calculate D2E/DX2 analytically ! ! A7 112.675 calculate D2E/DX2 analytically ! ! A8 115.7301 calculate D2E/DX2 analytically ! ! A9 125.2925 calculate D2E/DX2 analytically ! ! A10 121.6478 calculate D2E/DX2 analytically ! ! A11 121.8685 calculate D2E/DX2 analytically ! ! A12 125.2925 calculate D2E/DX2 analytically ! ! A13 121.6478 calculate D2E/DX2 analytically ! ! A14 121.8685 calculate D2E/DX2 analytically ! ! D1 -116.8972 calculate D2E/DX2 analytically ! ! D2 -64.0827 calculate D2E/DX2 analytically ! ! D3 180.0 calculate D2E/DX2 analytically ! ! D4 57.4759 calculate D2E/DX2 analytically ! ! D5 -60.6212 calculate D2E/DX2 analytically ! ! D6 180.0 calculate D2E/DX2 analytically ! ! D7 60.6212 calculate D2E/DX2 analytically ! ! D8 -118.6002 calculate D2E/DX2 analytically ! ! D9 -0.7029 calculate D2E/DX2 analytically ! ! D10 179.5841 calculate D2E/DX2 analytically ! ! D11 118.6002 calculate D2E/DX2 analytically ! ! D12 0.7029 calculate D2E/DX2 analytically ! ! D13 -179.5841 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 1.097989 3 1 0 1.053683 0.000000 -0.314942 4 6 0 -0.659728 1.300550 -0.519504 5 1 0 -1.713411 1.300550 -0.204561 6 1 0 -0.659728 1.300550 -1.617492 7 6 0 0.023495 2.540391 -0.011164 8 1 0 0.032556 2.665763 1.073446 9 6 0 -0.683223 -1.239841 -0.508340 10 1 0 -0.692283 -1.365213 -1.592950 11 6 0 -1.274185 -2.161135 0.253350 12 1 0 -1.292502 -2.078821 1.338567 13 1 0 -1.758378 -3.034956 -0.174659 14 6 0 0.614457 3.461684 -0.772853 15 1 0 0.632774 3.379371 -1.858070 16 1 0 1.098650 4.335506 -0.344845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097989 0.000000 3 H 1.099744 1.762561 0.000000 4 C 1.548081 2.177832 2.160799 0.000000 5 H 2.160799 2.514725 3.059481 1.099744 0.000000 6 H 2.177832 3.082289 2.514725 1.097989 1.762561 7 C 2.540524 2.772067 2.758107 1.504131 2.142767 8 H 2.873958 2.666074 3.174368 2.209197 2.558419 9 C 1.504131 2.141096 2.142767 2.540524 2.758107 10 H 2.209197 3.095838 2.558419 2.873958 3.174368 11 C 2.521554 2.647162 3.226830 3.599739 3.519355 12 H 2.789950 2.459662 3.544034 3.908065 3.738790 13 H 3.511888 3.731284 4.139846 4.485818 4.335842 14 C 3.599739 3.982570 3.519355 2.521554 3.226830 15 H 3.908065 4.534185 3.738790 2.789950 3.544034 16 H 4.485818 4.699512 4.335842 3.511888 4.139846 6 7 8 9 10 6 H 0.000000 7 C 2.141096 0.000000 8 H 3.095838 1.091869 0.000000 9 C 2.772067 3.877730 4.274123 0.000000 10 H 2.666074 4.274123 4.887108 1.091869 0.000000 11 C 3.982570 4.884494 5.067452 1.333488 2.093065 12 H 4.534185 4.989062 4.933269 2.118059 3.076246 13 H 4.699512 5.855450 6.104376 2.118900 2.436421 14 C 2.647162 1.333488 2.093065 4.884494 5.067452 15 H 2.459662 2.118059 3.076246 4.989062 4.933269 16 H 3.731284 2.118900 2.436421 5.855450 6.104376 11 12 13 14 15 11 C 0.000000 12 H 1.088488 0.000000 13 H 1.086829 1.849617 0.000000 14 C 6.019647 6.228305 6.942227 0.000000 15 H 6.228305 6.611886 7.049473 1.088488 0.000000 16 H 6.942227 7.049473 7.906660 1.086829 1.849617 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.329864 -0.650275 0.259752 2 1 0 0.329864 -0.650275 1.357740 3 1 0 1.383547 -0.650275 -0.055190 4 6 0 -0.329864 0.650275 -0.259752 5 1 0 -1.383547 0.650275 0.055190 6 1 0 -0.329864 0.650275 -1.357740 7 6 0 0.353359 1.890116 0.248588 8 1 0 0.362419 2.015488 1.333198 9 6 0 -0.353359 -1.890116 -0.248588 10 1 0 -0.362419 -2.015488 -1.333198 11 6 0 -0.944321 -2.811409 0.513102 12 1 0 -0.962638 -2.729096 1.598318 13 1 0 -1.428514 -3.685231 0.085093 14 6 0 0.944321 2.811409 -0.513102 15 1 0 0.962638 2.729096 -1.598318 16 1 0 1.428514 3.685231 -0.085093 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2794549 1.3347754 1.3143522 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 211.4886809586 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) = -234.611720913 A.U. after 13 cycles Convg = 0.2004D-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. 22 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.77D-15 Conv= 1.00D-12. Inverted reduced A of dimension 161 with in-core refinement. Isotropic polarizability for W= 0.000000 63.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** 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 -10.18721 -10.18698 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80865 -0.76795 -0.70914 -0.63051 Alpha occ. eigenvalues -- -0.55582 -0.54728 -0.47484 -0.45813 -0.43917 Alpha occ. eigenvalues -- -0.40101 -0.39953 -0.38020 -0.35062 -0.33826 Alpha occ. eigenvalues -- -0.32903 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01996 0.02740 0.10998 0.11369 0.12809 Alpha virt. eigenvalues -- 0.14704 0.15082 0.15794 0.18784 0.18830 Alpha virt. eigenvalues -- 0.19138 0.20592 0.24366 0.29688 0.31247 Alpha virt. eigenvalues -- 0.37520 0.37742 0.48793 0.51647 0.53035 Alpha virt. eigenvalues -- 0.53183 0.54846 0.58047 0.60563 0.60758 Alpha virt. eigenvalues -- 0.65083 0.66976 0.67848 0.68784 0.70388 Alpha virt. eigenvalues -- 0.74653 0.76290 0.79366 0.83499 0.84898 Alpha virt. eigenvalues -- 0.86695 0.87551 0.90040 0.90129 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99385 1.10448 Alpha virt. eigenvalues -- 1.17507 1.18916 1.30453 1.30967 1.33677 Alpha virt. eigenvalues -- 1.37830 1.47354 1.48768 1.60926 1.62171 Alpha virt. eigenvalues -- 1.67717 1.71122 1.75444 1.85550 1.90205 Alpha virt. eigenvalues -- 1.91168 1.94119 1.98931 1.99923 2.01707 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20155 2.23360 2.25387 Alpha virt. eigenvalues -- 2.34893 2.35734 2.41831 2.46362 2.51947 Alpha virt. eigenvalues -- 2.59881 2.61719 2.78470 2.78814 2.85132 Alpha virt. eigenvalues -- 2.93633 4.10565 4.12834 4.18610 4.32154 Alpha virt. eigenvalues -- 4.39383 4.51480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054556 0.367798 0.363116 0.351906 -0.044002 -0.038449 2 H 0.367798 0.597703 -0.035513 -0.038449 -0.004592 0.005351 3 H 0.363116 -0.035513 0.596285 -0.044002 0.006300 -0.004592 4 C 0.351906 -0.038449 -0.044002 5.054556 0.363116 0.367798 5 H -0.044002 -0.004592 0.006300 0.363116 0.596285 -0.035513 6 H -0.038449 0.005351 -0.004592 0.367798 -0.035513 0.597703 7 C -0.041029 -0.002064 0.000499 0.388367 -0.032398 -0.037922 8 H -0.002108 0.004043 -0.000168 -0.056895 -0.001954 0.005398 9 C 0.388367 -0.037922 -0.032398 -0.041029 0.000499 -0.002064 10 H -0.056895 0.005398 -0.001954 -0.002108 -0.000168 0.004043 11 C -0.032348 -0.006771 0.000814 -0.001592 0.001649 0.000083 12 H -0.012412 0.007089 0.000154 0.000191 0.000066 0.000020 13 H 0.004905 0.000054 -0.000207 -0.000103 -0.000051 0.000005 14 C -0.001592 0.000083 0.001649 -0.032348 0.000814 -0.006771 15 H 0.000191 0.000020 0.000066 -0.012412 0.000154 0.007089 16 H -0.000103 0.000005 -0.000051 0.004905 -0.000207 0.000054 7 8 9 10 11 12 1 C -0.041029 -0.002108 0.388367 -0.056895 -0.032348 -0.012412 2 H -0.002064 0.004043 -0.037922 0.005398 -0.006771 0.007089 3 H 0.000499 -0.000168 -0.032398 -0.001954 0.000814 0.000154 4 C 0.388367 -0.056895 -0.041029 -0.002108 -0.001592 0.000191 5 H -0.032398 -0.001954 0.000499 -0.000168 0.001649 0.000066 6 H -0.037922 0.005398 -0.002064 0.004043 0.000083 0.000020 7 C 4.770321 0.367107 0.003960 0.000030 -0.000045 -0.000008 8 H 0.367107 0.610159 0.000030 0.000006 0.000000 0.000000 9 C 0.003960 0.000030 4.770321 0.367107 0.685016 -0.035271 10 H 0.000030 0.000006 0.367107 0.610159 -0.047498 0.006122 11 C -0.000045 0.000000 0.685016 -0.047498 5.007020 0.368719 12 H -0.000008 0.000000 -0.035271 0.006122 0.368719 0.574897 13 H 0.000002 0.000000 -0.024697 -0.008206 0.365377 -0.043771 14 C 0.685016 -0.047498 -0.000045 0.000000 -0.000001 0.000000 15 H -0.035271 0.006122 -0.000008 0.000000 0.000000 0.000000 16 H -0.024697 -0.008206 0.000002 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.004905 -0.001592 0.000191 -0.000103 2 H 0.000054 0.000083 0.000020 0.000005 3 H -0.000207 0.001649 0.000066 -0.000051 4 C -0.000103 -0.032348 -0.012412 0.004905 5 H -0.000051 0.000814 0.000154 -0.000207 6 H 0.000005 -0.006771 0.007089 0.000054 7 C 0.000002 0.685016 -0.035271 -0.024697 8 H 0.000000 -0.047498 0.006122 -0.008206 9 C -0.024697 -0.000045 -0.000008 0.000002 10 H -0.008206 0.000000 0.000000 0.000000 11 C 0.365377 -0.000001 0.000000 0.000000 12 H -0.043771 0.000000 0.000000 0.000000 13 H 0.568436 0.000000 0.000000 0.000000 14 C 0.000000 5.007020 0.368719 0.365377 15 H 0.000000 0.368719 0.574897 -0.043771 16 H 0.000000 0.365377 -0.043771 0.568436 Mulliken atomic charges: 1 1 C -0.301901 2 H 0.137767 3 H 0.150001 4 C -0.301901 5 H 0.150001 6 H 0.137767 7 C -0.041868 8 H 0.123963 9 C -0.041868 10 H 0.123963 11 C -0.340423 12 H 0.134205 13 H 0.138256 14 C -0.340423 15 H 0.134205 16 H 0.138256 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014133 2 H 0.000000 3 H 0.000000 4 C -0.014133 5 H 0.000000 6 H 0.000000 7 C 0.082095 8 H 0.000000 9 C 0.082095 10 H 0.000000 11 C -0.067961 12 H 0.000000 13 H 0.000000 14 C -0.067961 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.103803 2 H -0.041222 3 H -0.043821 4 C 0.103803 5 H -0.043821 6 H -0.041222 7 C 0.069914 8 H -0.013629 9 C 0.069914 10 H -0.013629 11 C -0.106825 12 H 0.017933 13 H 0.013848 14 C -0.106825 15 H 0.017933 16 H 0.013848 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018760 2 H 0.000000 3 H 0.000000 4 C 0.018760 5 H 0.000000 6 H 0.000000 7 C 0.056285 8 H 0.000000 9 C 0.056285 10 H 0.000000 11 C -0.075045 12 H 0.000000 13 H 0.000000 14 C -0.075045 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.2649 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= -39.8099 YY= -39.0646 ZZ= -35.8430 XY= 1.5200 XZ= -0.3415 YZ= 0.5114 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5707 YY= -0.8254 ZZ= 2.3961 XY= 1.5200 XZ= -0.3415 YZ= 0.5114 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= -163.3012 YYYY= -994.1249 ZZZZ= -109.6667 XXXY= -137.2049 XXXZ= 13.7274 YYYX= -85.7843 YYYZ= 55.8954 ZZZX= 11.4906 ZZZY= 44.8076 XXYY= -189.7832 XXZZ= -46.3831 YYZZ= -178.0594 XXYZ= 17.1914 YYXZ= 3.1530 ZZXY= -39.6727 N-N= 2.114886809586D+02 E-N=-9.649441550078D+02 KE= 2.322234357756D+02 Symmetry AG KE= 1.176808836087D+02 Symmetry AU KE= 1.145425521670D+02 Exact polarizability: 46.952 22.145 82.235 -6.176 -9.976 60.686 Approx polarizability: 67.299 29.146 100.392 -13.252 -18.408 91.386 Full mass-weighted force constant matrix: Low frequencies --- -9.1719 -0.0008 -0.0005 -0.0002 6.4304 14.5315 Low frequencies --- 74.9896 80.9710 121.2760 Diagonal vibrational polarizability: 3.0459707 2.3403816 0.9396746 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 -- 74.9896 80.9710 121.2313 Red. masses -- 2.8248 2.5781 2.4775 Frc consts -- 0.0094 0.0100 0.0215 IR Inten -- 0.0361 0.1009 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.07 -0.02 -0.03 0.01 0.18 -0.12 -0.02 0.09 2 1 0.13 -0.06 -0.02 -0.15 -0.06 0.18 -0.30 0.03 0.09 3 1 0.12 -0.10 -0.03 0.00 0.07 0.29 -0.06 -0.15 0.27 4 6 0.13 -0.07 -0.02 -0.03 0.01 0.18 0.12 0.02 -0.09 5 1 0.12 -0.10 -0.03 0.00 0.07 0.29 0.06 0.15 -0.27 6 1 0.13 -0.06 -0.02 -0.15 -0.06 0.18 0.30 -0.03 -0.09 7 6 0.08 -0.06 0.01 0.08 0.03 0.00 0.13 -0.01 -0.04 8 1 0.24 -0.18 0.02 0.27 0.10 -0.01 0.26 -0.13 -0.02 9 6 0.08 -0.06 0.01 0.08 0.03 0.00 -0.13 0.01 0.04 10 1 0.24 -0.18 0.02 0.27 0.10 -0.01 -0.26 0.13 0.02 11 6 -0.19 0.12 0.01 -0.04 -0.04 -0.17 0.06 -0.15 0.00 12 1 -0.36 0.26 0.00 -0.23 -0.12 -0.17 0.19 -0.29 0.01 13 1 -0.25 0.14 0.04 0.05 -0.02 -0.32 0.09 -0.14 -0.05 14 6 -0.19 0.12 0.01 -0.04 -0.04 -0.17 -0.06 0.15 0.00 15 1 -0.36 0.26 0.00 -0.23 -0.12 -0.17 -0.19 0.29 -0.01 16 1 -0.25 0.14 0.04 0.05 -0.02 -0.32 -0.09 0.14 0.05 4 5 6 AU AG AG Frequencies -- 221.6713 349.5365 394.9345 Red. masses -- 1.7691 2.4950 1.9825 Frc consts -- 0.0512 0.1796 0.1822 IR Inten -- 0.1546 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.05 0.05 0.02 0.07 0.08 -0.09 -0.04 -0.03 2 1 0.19 -0.08 0.04 -0.14 0.10 0.08 -0.29 -0.16 -0.03 3 1 0.10 -0.13 -0.04 0.06 0.12 0.21 -0.03 -0.07 0.18 4 6 0.12 -0.05 0.05 -0.02 -0.07 -0.08 0.09 0.04 0.03 5 1 0.10 -0.13 -0.04 -0.06 -0.12 -0.21 0.03 0.07 -0.18 6 1 0.19 -0.08 0.04 0.14 -0.10 -0.08 0.29 0.16 0.03 7 6 -0.08 0.07 0.01 -0.01 -0.17 0.01 0.02 0.03 0.14 8 1 -0.35 0.28 -0.01 0.20 -0.36 0.03 -0.06 0.16 0.13 9 6 -0.08 0.07 0.01 0.01 0.17 -0.01 -0.02 -0.03 -0.14 10 1 -0.35 0.28 -0.01 -0.20 0.36 -0.03 0.06 -0.16 -0.13 11 6 -0.03 -0.01 -0.04 0.06 0.15 -0.02 0.06 0.07 0.04 12 1 0.22 -0.24 -0.02 0.30 0.03 -0.01 0.09 0.38 0.02 13 1 -0.23 0.14 -0.12 -0.12 0.25 -0.02 0.11 -0.08 0.31 14 6 -0.03 -0.01 -0.04 -0.06 -0.15 0.02 -0.06 -0.07 -0.04 15 1 0.22 -0.24 -0.02 -0.30 -0.03 0.01 -0.09 -0.38 -0.02 16 1 -0.23 0.14 -0.12 0.12 -0.25 0.02 -0.11 0.08 -0.31 7 8 9 AU AG AU Frequencies -- 462.3802 625.9533 669.6647 Red. masses -- 1.9587 1.5542 1.4818 Frc consts -- 0.2467 0.3588 0.3915 IR Inten -- 2.9104 0.0000 19.9099 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 -0.07 0.03 -0.04 0.01 -0.04 0.04 -0.03 2 1 0.26 0.23 -0.07 -0.14 -0.07 0.01 -0.17 0.11 -0.03 3 1 -0.03 0.04 -0.28 0.08 0.09 0.18 0.01 0.20 0.11 4 6 0.03 0.09 -0.07 -0.03 0.04 -0.01 -0.04 0.04 -0.03 5 1 -0.03 0.04 -0.28 -0.08 -0.09 -0.18 0.01 0.20 0.11 6 1 0.26 0.23 -0.07 0.14 0.07 -0.01 -0.17 0.11 -0.03 7 6 0.00 0.01 0.13 -0.08 0.11 0.03 0.11 -0.07 0.02 8 1 0.09 -0.05 0.13 0.23 -0.03 0.04 -0.20 0.07 0.01 9 6 0.00 0.01 0.13 0.08 -0.11 -0.03 0.11 -0.07 0.02 10 1 0.09 -0.05 0.13 -0.23 0.03 -0.04 -0.20 0.07 0.01 11 6 -0.05 -0.09 -0.02 -0.04 -0.02 0.01 -0.02 -0.01 0.01 12 1 -0.27 -0.27 -0.01 0.28 -0.14 0.03 0.23 -0.21 0.03 13 1 0.10 -0.06 -0.26 -0.46 0.19 0.06 -0.42 0.25 -0.06 14 6 -0.05 -0.09 -0.02 0.04 0.02 -0.01 -0.02 -0.01 0.01 15 1 -0.27 -0.27 -0.01 -0.28 0.14 -0.03 0.23 -0.21 0.03 16 1 0.10 -0.06 -0.26 0.46 -0.19 -0.06 -0.42 0.25 -0.06 10 11 12 AU AU AG Frequencies -- 787.8673 938.3935 938.7187 Red. masses -- 1.2197 1.8759 1.3422 Frc consts -- 0.4461 0.9733 0.6968 IR Inten -- 4.1039 21.8566 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.05 0.07 0.11 0.04 -0.02 0.00 -0.01 2 1 -0.43 0.16 -0.05 0.07 0.14 0.04 -0.02 -0.02 -0.01 3 1 0.20 -0.18 0.41 0.07 0.12 0.05 -0.02 -0.02 -0.01 4 6 0.06 0.02 -0.05 0.07 0.11 0.04 0.02 0.00 0.01 5 1 0.20 -0.18 0.41 0.07 0.12 0.05 0.02 0.02 0.01 6 1 -0.43 0.16 -0.05 0.07 0.14 0.04 0.02 0.02 0.01 7 6 -0.04 0.02 0.01 -0.06 -0.04 -0.05 0.02 -0.02 0.00 8 1 -0.02 -0.08 0.02 0.03 0.02 -0.06 0.00 0.02 -0.01 9 6 -0.04 0.02 0.01 -0.06 -0.04 -0.05 -0.02 0.02 0.00 10 1 -0.02 -0.08 0.02 0.03 0.02 -0.06 0.00 -0.02 0.01 11 6 -0.01 -0.01 0.01 0.02 -0.12 -0.02 0.11 -0.05 0.01 12 1 -0.08 -0.08 0.02 -0.15 0.36 -0.05 -0.43 0.19 -0.02 13 1 0.10 -0.04 -0.06 -0.39 -0.06 0.31 -0.41 0.29 -0.08 14 6 -0.01 -0.01 0.01 0.02 -0.12 -0.02 -0.11 0.05 -0.01 15 1 -0.08 -0.08 0.02 -0.15 0.36 -0.05 0.43 -0.19 0.02 16 1 0.10 -0.04 -0.06 -0.39 -0.06 0.31 0.41 -0.29 0.08 13 14 15 AU AG AG Frequencies -- 940.3428 942.2083 1002.5185 Red. masses -- 1.4950 1.4301 1.8479 Frc consts -- 0.7789 0.7480 1.0942 IR Inten -- 51.9249 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 -0.04 0.00 -0.10 0.12 0.12 -0.04 2 1 -0.05 -0.08 -0.02 -0.24 -0.14 -0.10 -0.20 0.08 -0.04 3 1 -0.03 -0.09 -0.02 0.01 0.04 0.10 0.20 0.37 0.26 4 6 -0.03 -0.06 -0.02 0.04 0.00 0.10 -0.12 -0.12 0.04 5 1 -0.03 -0.09 -0.02 -0.01 -0.04 -0.10 -0.20 -0.37 -0.26 6 1 -0.05 -0.08 -0.02 0.24 0.14 0.10 0.20 -0.08 0.04 7 6 -0.01 0.05 0.02 -0.03 -0.01 -0.02 0.06 0.01 0.04 8 1 0.00 -0.02 0.03 0.13 0.20 -0.05 0.24 0.08 0.04 9 6 -0.01 0.05 0.02 0.03 0.01 0.02 -0.06 -0.01 -0.04 10 1 0.00 -0.02 0.03 -0.13 -0.20 0.05 -0.24 -0.08 -0.04 11 6 0.12 -0.01 0.02 0.01 0.06 0.04 -0.02 -0.05 0.01 12 1 -0.44 0.10 0.00 -0.10 -0.36 0.07 -0.22 0.08 0.00 13 1 -0.31 0.34 -0.21 0.16 0.17 -0.35 0.11 -0.17 0.09 14 6 0.12 -0.01 0.02 -0.01 -0.06 -0.04 0.02 0.05 -0.01 15 1 -0.44 0.10 0.00 0.10 0.36 -0.07 0.22 -0.08 0.00 16 1 -0.31 0.34 -0.21 -0.16 -0.17 0.35 -0.11 0.17 -0.09 16 17 18 AG AU AG Frequencies -- 1034.2337 1036.6085 1043.2369 Red. masses -- 2.5387 1.0878 1.3106 Frc consts -- 1.5999 0.6887 0.8404 IR Inten -- 0.0000 19.6450 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.19 -0.08 -0.01 -0.01 0.00 0.07 -0.02 0.01 2 1 -0.01 0.36 -0.08 -0.01 0.08 0.00 -0.07 -0.03 0.01 3 1 -0.18 0.20 -0.18 -0.02 -0.11 -0.04 0.09 0.02 0.08 4 6 0.16 -0.19 0.08 -0.01 -0.01 0.00 -0.07 0.02 -0.01 5 1 0.18 -0.20 0.18 -0.02 -0.11 -0.04 -0.09 -0.02 -0.08 6 1 0.01 -0.36 0.08 -0.01 0.08 0.00 0.07 0.03 -0.01 7 6 -0.01 0.02 0.00 -0.04 0.04 0.01 0.08 -0.04 0.01 8 1 -0.20 0.09 0.00 0.51 -0.20 0.03 -0.48 0.34 -0.03 9 6 0.01 -0.02 0.00 -0.04 0.04 0.01 -0.08 0.04 -0.01 10 1 0.20 -0.09 0.00 0.51 -0.20 0.03 0.48 -0.34 0.03 11 6 -0.02 -0.03 -0.02 0.00 -0.01 -0.01 0.01 -0.01 0.01 12 1 0.26 -0.05 -0.01 0.32 -0.11 0.00 0.24 -0.17 0.02 13 1 -0.25 0.04 0.10 -0.22 0.10 0.03 -0.16 0.09 -0.02 14 6 0.02 0.03 0.02 0.00 -0.01 -0.01 -0.01 0.01 -0.01 15 1 -0.26 0.05 0.01 0.32 -0.11 0.00 -0.24 0.17 -0.02 16 1 0.25 -0.04 -0.10 -0.22 0.10 0.03 0.16 -0.09 0.02 19 20 21 AU AG AU Frequencies -- 1068.4853 1203.3124 1251.2514 Red. masses -- 1.3458 2.0988 1.4158 Frc consts -- 0.9052 1.7906 1.3060 IR Inten -- 9.5446 0.0000 0.5960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.03 -0.01 0.04 0.15 0.02 -0.04 -0.06 2 1 -0.05 0.29 -0.03 0.32 0.18 0.14 -0.15 -0.40 -0.06 3 1 -0.04 -0.30 -0.03 -0.09 0.09 -0.15 0.05 0.46 0.06 4 6 -0.04 -0.05 -0.03 0.01 -0.04 -0.15 0.02 -0.04 -0.06 5 1 -0.04 -0.30 -0.03 0.09 -0.09 0.15 0.05 0.46 0.06 6 1 -0.05 0.29 -0.03 -0.32 -0.18 -0.14 -0.15 -0.40 -0.06 7 6 0.05 0.02 0.07 0.04 0.07 0.12 0.00 0.07 0.08 8 1 0.02 0.41 0.03 0.15 0.27 0.10 0.08 0.06 0.08 9 6 0.05 0.02 0.07 -0.04 -0.07 -0.12 0.00 0.07 0.08 10 1 0.02 0.41 0.03 -0.15 -0.27 -0.10 0.08 0.06 0.08 11 6 -0.01 -0.01 -0.05 0.03 0.05 0.05 -0.02 -0.04 -0.03 12 1 0.07 0.28 -0.07 -0.13 -0.23 0.06 0.06 0.12 -0.03 13 1 -0.03 -0.11 0.18 0.09 0.14 -0.23 -0.03 -0.11 0.15 14 6 -0.01 -0.01 -0.05 -0.03 -0.05 -0.05 -0.02 -0.04 -0.03 15 1 0.07 0.28 -0.07 0.13 0.23 -0.06 0.06 0.12 -0.03 16 1 -0.03 -0.11 0.18 -0.09 -0.14 0.23 -0.03 -0.11 0.15 22 23 24 AU AG AG Frequencies -- 1289.9145 1323.8346 1339.5527 Red. masses -- 1.2802 1.1077 1.2594 Frc consts -- 1.2550 1.1438 1.3315 IR Inten -- 6.4966 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 0.01 0.04 0.01 -0.02 0.02 0.00 -0.04 2 1 -0.01 0.47 0.01 -0.05 0.38 -0.02 -0.07 0.25 -0.04 3 1 0.01 0.46 -0.01 0.07 -0.48 0.07 0.05 -0.20 0.05 4 6 0.02 -0.09 0.01 -0.04 -0.01 0.02 -0.02 0.00 0.04 5 1 0.01 0.46 -0.01 -0.07 0.48 -0.07 -0.05 0.20 -0.05 6 1 -0.01 0.47 0.01 0.05 -0.38 0.02 0.07 -0.25 0.04 7 6 -0.04 -0.01 -0.03 0.00 0.02 -0.01 0.00 0.02 0.06 8 1 0.12 0.16 -0.05 0.16 0.22 -0.04 -0.27 -0.46 0.13 9 6 -0.04 -0.01 -0.03 0.00 -0.02 0.01 0.00 -0.02 -0.06 10 1 0.12 0.16 -0.05 -0.16 -0.22 0.04 0.27 0.46 -0.13 11 6 0.01 0.01 0.03 0.01 0.02 -0.03 -0.01 0.00 0.07 12 1 -0.06 -0.05 0.03 0.07 0.12 -0.05 -0.13 -0.21 0.09 13 1 0.07 0.03 -0.08 0.02 0.03 -0.06 0.02 0.02 -0.02 14 6 0.01 0.01 0.03 -0.01 -0.02 0.03 0.01 0.00 -0.07 15 1 -0.06 -0.05 0.03 -0.07 -0.12 0.05 0.13 0.21 -0.09 16 1 0.07 0.03 -0.08 -0.02 -0.03 0.06 -0.02 -0.02 0.02 25 26 27 AU AG AG Frequencies -- 1343.8559 1385.1246 1474.0701 Red. masses -- 1.2398 1.4033 1.1807 Frc consts -- 1.3192 1.5862 1.5115 IR Inten -- 1.3662 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 0.01 0.13 0.02 0.00 0.03 -0.01 2 1 -0.03 -0.21 -0.02 0.08 -0.50 0.02 0.16 -0.14 0.00 3 1 0.01 -0.08 0.00 0.02 -0.43 0.04 0.06 0.01 0.17 4 6 0.00 0.03 -0.02 -0.01 -0.13 -0.02 0.00 -0.03 0.01 5 1 0.01 -0.08 0.00 -0.02 0.43 -0.04 -0.06 -0.01 -0.17 6 1 -0.03 -0.21 -0.02 -0.08 0.50 -0.02 -0.16 0.14 0.00 7 6 0.01 0.00 -0.06 -0.02 -0.01 0.02 0.04 0.06 -0.02 8 1 0.29 0.48 -0.12 -0.01 0.01 0.02 -0.10 -0.15 0.01 9 6 0.01 0.00 -0.06 0.02 0.01 -0.02 -0.04 -0.06 0.02 10 1 0.29 0.48 -0.12 0.01 -0.01 -0.02 0.10 0.15 -0.01 11 6 -0.02 -0.02 0.07 -0.01 -0.01 0.01 -0.01 -0.01 0.02 12 1 -0.15 -0.26 0.10 -0.05 -0.13 0.02 0.21 0.35 -0.01 13 1 -0.03 -0.02 0.06 -0.06 -0.04 0.12 0.11 0.15 -0.42 14 6 -0.02 -0.02 0.07 0.01 0.01 -0.01 0.01 0.01 -0.02 15 1 -0.15 -0.26 0.10 0.05 0.13 -0.02 -0.21 -0.35 0.01 16 1 -0.03 -0.02 0.06 0.06 0.04 -0.12 -0.11 -0.15 0.42 28 29 30 AU AG AU Frequencies -- 1476.7038 1508.9500 1523.5172 Red. masses -- 1.1821 1.1109 1.1070 Frc consts -- 1.5188 1.4903 1.5139 IR Inten -- 1.5010 0.0000 5.6236 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 -0.05 -0.02 -0.04 -0.05 -0.01 -0.04 2 1 -0.08 0.11 0.01 0.47 0.07 -0.02 0.49 0.03 -0.02 3 1 -0.04 -0.01 -0.11 0.12 0.03 0.46 0.12 0.02 0.48 4 6 0.00 -0.03 0.01 0.05 0.02 0.04 -0.05 -0.01 -0.04 5 1 -0.04 -0.01 -0.11 -0.12 -0.03 -0.46 0.12 0.02 0.48 6 1 -0.08 0.11 0.01 -0.47 -0.07 0.02 0.49 0.03 -0.02 7 6 0.04 0.06 -0.02 -0.01 -0.02 0.00 0.00 0.01 0.00 8 1 -0.11 -0.17 0.01 0.01 0.05 -0.01 0.01 -0.02 0.00 9 6 0.04 0.06 -0.02 0.01 0.02 0.00 0.00 0.01 0.00 10 1 -0.11 -0.17 0.01 -0.01 -0.05 0.01 0.01 -0.02 0.00 11 6 0.01 0.01 -0.03 0.00 0.01 -0.01 0.00 0.01 -0.01 12 1 -0.22 -0.36 0.01 -0.05 -0.11 0.00 -0.03 -0.07 0.00 13 1 -0.12 -0.16 0.44 -0.04 -0.04 0.13 -0.03 -0.02 0.08 14 6 0.01 0.01 -0.03 0.00 -0.01 0.01 0.00 0.01 -0.01 15 1 -0.22 -0.36 0.01 0.05 0.11 0.00 -0.03 -0.07 0.00 16 1 -0.12 -0.16 0.44 0.04 0.04 -0.13 -0.03 -0.02 0.08 31 32 33 AG AU AG Frequencies -- 1731.3338 1734.6247 3021.6865 Red. masses -- 4.4556 4.5030 1.0620 Frc consts -- 7.8689 7.9830 5.7129 IR Inten -- 0.0000 18.1272 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 -0.03 -0.05 0.01 -0.05 0.00 -0.01 2 1 -0.05 -0.10 0.00 0.05 0.13 0.01 -0.01 0.00 0.32 3 1 0.02 0.10 0.02 -0.03 -0.06 -0.02 0.60 0.00 -0.19 4 6 -0.02 -0.03 0.01 -0.03 -0.05 0.01 0.05 0.00 0.01 5 1 -0.02 -0.10 -0.02 -0.03 -0.06 -0.02 -0.60 0.00 0.19 6 1 0.05 0.10 0.00 0.05 0.13 0.01 0.01 0.00 -0.32 7 6 0.14 0.22 -0.13 0.14 0.23 -0.13 0.00 0.00 0.00 8 1 -0.13 -0.23 -0.11 -0.14 -0.24 -0.10 0.00 0.00 -0.02 9 6 -0.14 -0.22 0.13 0.14 0.23 -0.13 0.00 0.00 0.00 10 1 0.13 0.23 0.11 -0.14 -0.24 -0.10 0.00 0.00 0.02 11 6 0.12 0.19 -0.14 -0.12 -0.19 0.14 0.00 0.00 0.00 12 1 -0.16 -0.29 -0.14 0.16 0.29 0.14 0.00 0.00 -0.01 13 1 0.02 0.05 0.32 -0.02 -0.06 -0.31 0.00 0.00 0.00 14 6 -0.12 -0.19 0.14 -0.12 -0.19 0.14 0.00 0.00 0.00 15 1 0.16 0.29 0.14 0.16 0.29 0.14 0.00 0.00 0.01 16 1 -0.02 -0.05 -0.32 -0.02 -0.06 -0.31 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3031.3286 3060.2390 3080.2784 Red. masses -- 1.0613 1.0981 1.1025 Frc consts -- 5.7460 6.0590 6.1630 IR Inten -- 53.6365 0.0000 35.9786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.02 -0.02 0.00 0.06 0.03 0.00 -0.06 2 1 -0.01 0.00 0.38 0.00 0.00 -0.63 0.00 0.00 0.59 3 1 0.57 0.00 -0.18 0.30 0.00 -0.08 -0.35 0.00 0.10 4 6 -0.05 0.00 -0.02 0.02 0.00 -0.06 0.03 0.00 -0.06 5 1 0.57 0.00 -0.18 -0.30 0.00 0.08 -0.35 0.00 0.10 6 1 -0.01 0.00 0.38 0.00 0.00 0.63 0.00 0.00 0.59 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.00 0.00 -0.01 0.00 -0.01 -0.05 0.00 -0.01 -0.12 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 0.00 -0.01 0.00 0.01 0.05 0.00 -0.01 -0.12 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 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 0.00 0.01 0.01 37 38 39 AG AU AU Frequencies -- 3136.1337 3137.1813 3155.7552 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2781 6.2821 6.2559 IR Inten -- 0.0000 55.9705 14.7279 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 1 0.00 0.00 -0.04 0.00 0.00 0.10 0.00 0.00 -0.01 3 1 0.03 0.00 -0.01 -0.05 0.00 0.01 0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 -0.03 0.00 0.01 -0.05 0.00 0.01 0.01 0.00 0.00 6 1 0.00 0.00 0.04 0.00 0.00 0.10 0.00 0.00 -0.01 7 6 0.00 -0.01 -0.06 0.00 -0.01 -0.06 0.00 0.00 0.02 8 1 0.01 0.08 0.67 0.01 0.08 0.66 0.00 -0.02 -0.16 9 6 0.00 0.01 0.06 0.00 -0.01 -0.06 0.00 0.00 0.02 10 1 -0.01 -0.08 -0.67 0.01 0.08 0.66 0.00 -0.02 -0.16 11 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.02 0.03 -0.04 12 1 0.00 -0.01 -0.10 0.00 0.01 0.09 -0.01 0.05 0.55 13 1 0.07 0.13 0.07 -0.07 -0.13 -0.07 -0.18 -0.32 -0.17 14 6 0.01 0.01 0.00 0.01 0.01 0.00 0.02 0.03 -0.04 15 1 0.00 0.01 0.10 0.00 0.01 0.09 -0.01 0.05 0.55 16 1 -0.07 -0.13 -0.07 -0.07 -0.13 -0.07 -0.18 -0.32 -0.17 40 41 42 AG AG AU Frequencies -- 3156.0121 3234.1531 3234.1798 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2585 6.8746 6.8748 IR Inten -- 0.0000 0.0000 45.4498 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 3 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 7 6 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 8 1 0.00 -0.02 -0.17 0.00 -0.01 -0.08 0.00 -0.01 -0.08 9 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 10 1 0.00 0.02 0.17 0.00 0.01 0.08 0.00 -0.01 -0.08 11 6 -0.02 -0.03 0.04 -0.02 -0.04 -0.05 0.02 0.04 0.05 12 1 0.01 -0.05 -0.55 -0.01 0.03 0.43 0.01 -0.03 -0.43 13 1 0.18 0.32 0.17 0.25 0.45 0.22 -0.25 -0.45 -0.22 14 6 0.02 0.03 -0.04 0.02 0.04 0.05 0.02 0.04 0.05 15 1 -0.01 0.05 0.55 0.01 -0.03 -0.43 0.01 -0.03 -0.43 16 1 -0.18 -0.32 -0.17 -0.25 -0.45 -0.22 -0.25 -0.45 -0.22 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 110.860051352.093581373.10322 X 0.26460 0.03375 0.96377 Y 0.95924 0.09368 -0.26663 Z -0.09928 0.99503 -0.00759 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78129 0.06406 0.06308 Rotational constants (GHZ): 16.27945 1.33478 1.31435 Zero-point vibrational energy 374233.4 (Joules/Mol) 89.44393 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.89 116.50 174.42 318.94 502.90 (Kelvin) 568.22 665.26 900.61 963.50 1133.56 1350.14 1350.61 1352.94 1355.63 1442.40 1488.03 1491.45 1500.98 1537.31 1731.30 1800.27 1855.90 1904.70 1927.32 1933.51 1992.88 2120.86 2124.64 2171.04 2192.00 2491.00 2495.73 4347.53 4361.40 4403.00 4431.83 4512.19 4513.70 4540.42 4540.79 4653.22 4653.26 Zero-point correction= 0.142538 (Hartree/Particle) Thermal correction to Energy= 0.149880 Thermal correction to Enthalpy= 0.150824 Thermal correction to Gibbs Free Energy= 0.110974 Sum of electronic and zero-point Energies= -234.469183 Sum of electronic and thermal Energies= -234.461841 Sum of electronic and thermal Enthalpies= -234.460897 Sum of electronic and thermal Free Energies= -234.500747 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.051 25.448 83.871 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.273 19.487 17.919 Vibration 1 0.599 1.966 4.018 Vibration 2 0.600 1.962 3.867 Vibration 3 0.609 1.931 3.081 Vibration 4 0.648 1.808 1.945 Vibration 5 0.727 1.576 1.168 Vibration 6 0.762 1.481 0.981 Vibration 7 0.820 1.334 0.759 Q Log10(Q) Ln(Q) Total Bot 0.902730D-51 -51.044442 -117.534171 Total V=0 0.329866D+15 14.518338 33.429709 Vib (Bot) 0.190183D-63 -63.720828 -146.722629 Vib (Bot) 1 0.274836D+01 0.439073 1.011004 Vib (Bot) 2 0.254304D+01 0.405353 0.933361 Vib (Bot) 3 0.168520D+01 0.226651 0.521884 Vib (Bot) 4 0.891702D+00 -0.049780 -0.114623 Vib (Bot) 5 0.527999D+00 -0.277367 -0.638660 Vib (Bot) 6 0.452973D+00 -0.343928 -0.791922 Vib (Bot) 7 0.367128D+00 -0.435182 -1.002044 Vib (V=0) 0.694947D+02 1.841952 4.241251 Vib (V=0) 1 0.329347D+01 0.517654 1.191942 Vib (V=0) 2 0.309173D+01 0.490201 1.128730 Vib (V=0) 3 0.225781D+01 0.353687 0.814396 Vib (V=0) 4 0.152232D+01 0.182505 0.420234 Vib (V=0) 5 0.122717D+01 0.088906 0.204715 Vib (V=0) 6 0.117467D+01 0.069917 0.160990 Vib (V=0) 7 0.112031D+01 0.049338 0.113604 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162401D+06 5.210589 11.997824 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106480 0.000025131 0.000064583 2 1 -0.000014481 -0.000005177 -0.000014524 3 1 -0.000013010 0.000007245 -0.000007103 4 6 -0.000106480 -0.000025131 -0.000064583 5 1 0.000013010 -0.000007245 0.000007103 6 1 0.000014481 0.000005177 0.000014524 7 6 0.000048647 0.000039778 0.000028817 8 1 -0.000023168 -0.000018775 0.000004202 9 6 -0.000048647 -0.000039778 -0.000028817 10 1 0.000023168 0.000018775 -0.000004202 11 6 0.000004919 0.000019938 0.000003532 12 1 -0.000003246 -0.000010688 0.000016587 13 1 -0.000004487 -0.000017202 0.000010268 14 6 -0.000004919 -0.000019938 -0.000003532 15 1 0.000003246 0.000010688 -0.000016587 16 1 0.000004487 0.000017202 -0.000010268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106480 RMS 0.000031492 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000015( 1) 3 H 1 -0.000010( 2) 2 0.000022( 16) 4 C 1 0.000037( 3) 2 0.000119( 17) 3 -0.000116( 30) 0 5 H 4 -0.000010( 4) 1 -0.000024( 18) 2 0.000012( 31) 0 6 H 4 -0.000015( 5) 1 -0.000004( 19) 2 -0.000030( 32) 0 7 C 4 0.000038( 6) 1 0.000010( 20) 2 0.000055( 33) 0 8 H 7 0.000002( 7) 4 -0.000058( 21) 1 -0.000020( 34) 0 9 C 1 0.000038( 8) 4 0.000010( 22) 7 -0.000027( 35) 0 10 H 9 0.000002( 9) 1 -0.000058( 23) 4 0.000020( 36) 0 11 C 9 0.000024( 10) 1 -0.000059( 24) 4 -0.000013( 37) 0 12 H 11 0.000016( 11) 9 0.000024( 25) 1 -0.000006( 38) 0 13 H 11 0.000012( 12) 9 0.000033( 26) 1 0.000009( 39) 0 14 C 7 0.000024( 13) 4 -0.000059( 27) 1 0.000013( 40) 0 15 H 14 0.000016( 14) 7 0.000024( 28) 4 0.000006( 41) 0 16 H 14 0.000012( 15) 7 0.000033( 29) 4 -0.000009( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000119043 RMS 0.000037377 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 --- 0.00572 0.00684 0.00717 0.03110 0.03150 Eigenvalues --- 0.07274 0.07582 0.07656 0.11624 0.12286 Eigenvalues --- 0.12296 0.13881 0.14400 0.14638 0.15418 Eigenvalues --- 0.20588 0.20899 0.21126 0.26112 0.27075 Eigenvalues --- 0.27554 0.29033 0.31616 0.31655 0.31730 Eigenvalues --- 0.32909 0.33144 0.33640 0.34057 0.34862 Eigenvalues --- 0.35323 0.35587 0.35691 0.36339 0.37320 Eigenvalues --- 0.37321 0.40937 0.45044 0.45429 0.64602 Eigenvalues --- 0.64963 0.68938 Angle between quadratic step and forces= 55.64 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.07490 -0.00001 0.00000 -0.00006 -0.00006 2.07483 B2 2.07821 -0.00001 0.00000 -0.00006 -0.00006 2.07815 B3 2.92545 0.00004 0.00000 0.00005 0.00005 2.92550 B4 2.07821 -0.00001 0.00000 -0.00006 -0.00006 2.07816 B5 2.07490 -0.00001 0.00000 -0.00006 -0.00006 2.07484 B6 2.84240 0.00004 0.00000 0.00018 0.00018 2.84258 B7 2.06333 0.00000 0.00000 -0.00001 -0.00001 2.06333 B8 2.84240 0.00004 0.00000 0.00032 0.00032 2.84271 B9 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 B10 2.51993 0.00002 0.00000 0.00001 0.00001 2.51994 B11 2.05694 0.00002 0.00000 0.00005 0.00005 2.05699 B12 2.05381 0.00001 0.00000 0.00004 0.00004 2.05385 B13 2.51993 0.00002 0.00000 0.00002 0.00002 2.51994 B14 2.05694 0.00002 0.00000 0.00005 0.00005 2.05699 B15 2.05381 0.00001 0.00000 0.00004 0.00004 2.05385 A1 1.86124 0.00002 0.00000 0.00028 0.00028 1.86152 A2 1.91302 0.00012 0.00000 0.00064 0.00064 1.91366 A3 1.88831 -0.00002 0.00000 -0.00010 -0.00010 1.88821 A4 1.91302 0.00000 0.00000 -0.00011 -0.00011 1.91291 A5 1.96655 0.00001 0.00000 0.00007 0.00007 1.96662 A6 2.01987 -0.00006 0.00000 -0.00015 -0.00015 2.01972 A7 1.96655 0.00001 0.00000 -0.00039 -0.00039 1.96616 A8 2.01987 -0.00006 0.00000 -0.00015 -0.00015 2.01973 A9 2.18677 -0.00006 0.00000 -0.00014 -0.00014 2.18662 A10 2.12315 0.00002 0.00000 0.00003 0.00003 2.12318 A11 2.12701 0.00003 0.00000 0.00015 0.00015 2.12716 A12 2.18677 -0.00006 0.00000 -0.00016 -0.00016 2.18661 A13 2.12315 0.00002 0.00000 0.00002 0.00002 2.12318 A14 2.12701 0.00003 0.00000 0.00015 0.00015 2.12715 D1 -2.04024 -0.00012 0.00000 -0.00113 -0.00113 -2.04137 D2 -1.11845 0.00001 0.00000 0.00094 0.00094 -1.11751 D3 3.14159 -0.00003 0.00000 0.00082 0.00082 3.14241 D4 1.00314 0.00005 0.00000 0.00100 0.00100 1.00415 D5 -1.05804 -0.00002 0.00000 -0.00060 -0.00060 -1.05864 D6 3.14159 -0.00003 0.00000 0.00040 0.00040 3.14199 D7 1.05804 0.00002 0.00000 0.00058 0.00058 1.05862 D8 -2.06996 -0.00001 0.00000 0.00029 0.00029 -2.06967 D9 -0.01227 -0.00001 0.00000 0.00009 0.00009 -0.01218 D10 3.13433 0.00001 0.00000 0.00023 0.00023 3.13456 D11 2.06996 0.00001 0.00000 -0.00033 -0.00033 2.06963 D12 0.01227 0.00001 0.00000 -0.00007 -0.00007 0.01220 D13 -3.13433 -0.00001 0.00000 -0.00020 -0.00020 -3.13453 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001127 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-1.667432D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.098 -DE/DX = 0.0 ! ! B2 1.0997 -DE/DX = 0.0 ! ! B3 1.5481 -DE/DX = 0.0 ! ! B4 1.0997 -DE/DX = 0.0 ! ! B5 1.098 -DE/DX = 0.0 ! ! B6 1.5041 -DE/DX = 0.0 ! ! B7 1.0919 -DE/DX = 0.0 ! ! B8 1.5041 -DE/DX = 0.0 ! ! B9 1.0919 -DE/DX = 0.0 ! ! B10 1.3335 -DE/DX = 0.0 ! ! B11 1.0885 -DE/DX = 0.0 ! ! B12 1.0868 -DE/DX = 0.0 ! ! B13 1.3335 -DE/DX = 0.0 ! ! B14 1.0885 -DE/DX = 0.0 ! ! B15 1.0868 -DE/DX = 0.0 ! ! A1 106.6412 -DE/DX = 0.0 ! ! A2 109.6078 -DE/DX = 0.0001 ! ! A3 108.1923 -DE/DX = 0.0 ! ! A4 109.6078 -DE/DX = 0.0 ! ! A5 112.675 -DE/DX = 0.0 ! ! A6 115.7301 -DE/DX = -0.0001 ! ! A7 112.675 -DE/DX = 0.0 ! ! A8 115.7301 -DE/DX = -0.0001 ! ! A9 125.2925 -DE/DX = -0.0001 ! ! A10 121.6478 -DE/DX = 0.0 ! ! A11 121.8685 -DE/DX = 0.0 ! ! A12 125.2925 -DE/DX = -0.0001 ! ! A13 121.6478 -DE/DX = 0.0 ! ! A14 121.8685 -DE/DX = 0.0 ! ! D1 -116.8972 -DE/DX = -0.0001 ! ! D2 -64.0827 -DE/DX = 0.0 ! ! D3 180.0 -DE/DX = 0.0 ! ! D4 57.4759 -DE/DX = 0.0001 ! ! D5 -60.6212 -DE/DX = 0.0 ! ! D6 180.0 -DE/DX = 0.0 ! ! D7 60.6212 -DE/DX = 0.0 ! ! D8 -118.6002 -DE/DX = 0.0 ! ! D9 -0.7029 -DE/DX = 0.0 ! ! D10 179.5841 -DE/DX = 0.0 ! ! D11 118.6002 -DE/DX = 0.0 ! ! D12 0.7029 -DE/DX = 0.0 ! ! D13 -179.5841 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H10|PCUSER|11-Nov-2010|1||# freq r b3lyp/6-31g(d) geom=connectivity||Ci a.k.a. anti 2||0,1|C|H,1,B1|H,1,B 2,2,A1|C,1,B3,2,A2,3,D1,0|H,4,B4,1,A3,2,D2,0|H,4,B5,1,A4,2,D3,0|C,4,B6 ,1,A5,2,D4,0|H,7,B7,4,A6,1,D5,0|C,1,B8,4,A7,7,D6,0|H,9,B9,1,A8,4,D7,0| C,9,B10,1,A9,4,D8,0|H,11,B11,9,A10,1,D9,0|H,11,B12,9,A11,1,D10,0|C,7,B 13,4,A12,1,D11,0|H,14,B14,7,A13,4,D12,0|H,14,B15,7,A14,4,D13,0||B1=1.0 9798852|B2=1.09974394|B3=1.54808081|B4=1.09974394|B5=1.09798852|B6=1.5 0413076|B7=1.09186928|B8=1.50413076|B9=1.09186928|B10=1.33348755|B11=1 .08848814|B12=1.08682919|B13=1.33348755|B14=1.08848814|B15=1.08682919| A1=106.64122022|A2=109.60775628|A3=108.19229958|A4=109.60775628|A5=112 .67497239|A6=115.73010332|A7=112.67497239|A8=115.73010332|A9=125.29254 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0006458,-0.00001301,0.00000725,-0.00000710,-0.00001448,-0.00000518,-0. 00001452,-0.00004865,-0.00003978,-0.00002882,0.00002317,0.00001877,-0. 00000420,0.00004865,0.00003978,0.00002882,-0.00002317,-0.00001877,0.00 000420,-0.00000492,-0.00001994,-0.00000353,0.00000325,0.00001069,-0.00 001659,0.00000449,0.00001720,-0.00001027,0.00000492,0.00001994,0.00000 353,-0.00000325,-0.00001069,0.00001659,-0.00000449,-0.00001720,0.00001 027|||@ WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 0 hours 4 minutes 35.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Nov 11 18:02:33 2010.