Entering Link 1 = C:\G03W\l1.exe PID= 1116. 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-Feb-2011 ****************************************** %chk=anticiDFTfreq.chk %mem=500MB %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 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 C 4 B5 1 A4 2 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 C 6 B8 4 A7 1 D6 0 H 9 B9 6 A8 4 D7 0 H 9 B10 6 A9 4 D8 0 C 9 B11 6 A10 4 D9 0 H 12 B12 9 A11 6 D10 0 C 12 B13 9 A12 6 D11 0 H 14 B14 12 A13 9 D12 0 H 14 B15 12 A14 9 D13 0 Variables: B1 1.08685 B2 1.08852 B3 1.33351 B4 1.09188 B5 1.50426 B6 1.09796 B7 1.09971 B8 1.54801 B9 1.09971 B10 1.09796 B11 1.50425 B12 1.09187 B13 1.33351 B14 1.08852 B15 1.08685 A1 116.47526 A2 121.87384 A3 118.98806 A4 125.28436 A5 109.73394 A6 109.78309 A7 112.67309 A8 108.19476 A9 109.61327 A10 112.66936 A11 115.72002 A12 125.28623 A13 121.65048 A14 121.87389 D1 -179.70844 D2 -0.38678 D3 -179.58807 D4 -3.8191 D5 -120.73291 D6 118.61617 D7 -58.47186 D8 57.47239 D9 179.9657 D10 60.6233 D11 -118.60337 D12 -0.71319 D13 179.59437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0869 calculate D2E/DX2 analytically ! ! B2 1.0885 calculate D2E/DX2 analytically ! ! B3 1.3335 calculate D2E/DX2 analytically ! ! B4 1.0919 calculate D2E/DX2 analytically ! ! B5 1.5043 calculate D2E/DX2 analytically ! ! B6 1.098 calculate D2E/DX2 analytically ! ! B7 1.0997 calculate D2E/DX2 analytically ! ! B8 1.548 calculate D2E/DX2 analytically ! ! B9 1.0997 calculate D2E/DX2 analytically ! ! B10 1.098 calculate D2E/DX2 analytically ! ! B11 1.5043 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 1.0869 calculate D2E/DX2 analytically ! ! A1 116.4753 calculate D2E/DX2 analytically ! ! A2 121.8738 calculate D2E/DX2 analytically ! ! A3 118.9881 calculate D2E/DX2 analytically ! ! A4 125.2844 calculate D2E/DX2 analytically ! ! A5 109.7339 calculate D2E/DX2 analytically ! ! A6 109.7831 calculate D2E/DX2 analytically ! ! A7 112.6731 calculate D2E/DX2 analytically ! ! A8 108.1948 calculate D2E/DX2 analytically ! ! A9 109.6133 calculate D2E/DX2 analytically ! ! A10 112.6694 calculate D2E/DX2 analytically ! ! A11 115.72 calculate D2E/DX2 analytically ! ! A12 125.2862 calculate D2E/DX2 analytically ! ! A13 121.6505 calculate D2E/DX2 analytically ! ! A14 121.8739 calculate D2E/DX2 analytically ! ! D1 -179.7084 calculate D2E/DX2 analytically ! ! D2 -0.3868 calculate D2E/DX2 analytically ! ! D3 -179.5881 calculate D2E/DX2 analytically ! ! D4 -3.8191 calculate D2E/DX2 analytically ! ! D5 -120.7329 calculate D2E/DX2 analytically ! ! D6 118.6162 calculate D2E/DX2 analytically ! ! D7 -58.4719 calculate D2E/DX2 analytically ! ! D8 57.4724 calculate D2E/DX2 analytically ! ! D9 179.9657 calculate D2E/DX2 analytically ! ! D10 60.6233 calculate D2E/DX2 analytically ! ! D11 -118.6034 calculate D2E/DX2 analytically ! ! D12 -0.7132 calculate D2E/DX2 analytically ! ! D13 179.5944 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 1.086853 3 1 0 0.974360 0.000000 -0.485273 4 6 0 -1.132416 0.005763 -0.704159 5 1 0 -2.086122 0.004168 -0.172525 6 6 0 -1.221964 -0.002610 -2.205730 7 1 0 -0.214107 0.054639 -2.637549 8 1 0 -1.764083 0.889625 -2.551250 9 6 0 -1.951495 -1.253443 -2.753035 10 1 0 -1.409106 -2.145712 -2.408017 11 1 0 -2.959187 -1.310927 -2.320873 12 6 0 -2.041720 -1.261325 -4.254560 13 1 0 -1.088228 -1.259609 -4.786568 14 6 0 -3.174433 -1.255317 -4.958245 15 1 0 -4.148591 -1.255375 -4.472569 16 1 0 -3.174889 -1.255065 -6.045098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086853 0.000000 3 H 1.088516 1.849583 0.000000 4 C 1.333506 2.118990 2.118123 0.000000 5 H 2.093248 2.436792 3.076423 1.091876 0.000000 6 C 2.521596 3.512023 2.789950 1.504263 2.209239 7 H 2.646789 3.730951 2.459213 2.140953 3.095695 8 H 3.226809 4.139953 3.543835 2.142887 2.558530 9 C 3.599813 4.485999 3.908259 2.540548 2.873802 10 H 3.519689 4.336332 3.739243 2.758357 3.174549 11 H 3.982684 4.699778 4.534397 2.772099 2.665918 12 C 4.884756 5.855788 4.989509 3.877847 4.273927 13 H 5.067750 6.104746 4.933763 4.274247 4.886954 14 C 6.019721 6.942338 6.228626 4.884404 5.066936 15 H 6.228214 7.049393 6.612044 4.988857 4.932606 16 H 6.942501 7.906949 7.050044 5.855512 6.103949 6 7 8 9 10 6 C 0.000000 7 H 1.097962 0.000000 8 H 1.099709 1.762690 0.000000 9 C 1.548012 2.177827 2.160690 0.000000 10 H 2.160747 2.514409 3.059378 1.099712 0.000000 11 H 2.177819 3.082291 2.514712 1.097958 1.762728 12 C 2.540486 2.772482 2.757704 1.504254 2.142909 13 H 2.873788 2.666386 3.173741 2.209191 2.558446 14 C 3.599687 3.983107 3.519018 2.521613 3.226893 15 H 3.908084 4.534711 3.738766 2.789988 3.543987 16 H 4.485901 4.700314 4.335556 3.512033 4.139999 11 12 13 14 15 11 H 0.000000 12 C 2.140876 0.000000 13 H 3.095606 1.091871 0.000000 14 C 2.646725 1.333509 2.093261 0.000000 15 H 2.459179 2.118129 3.076432 1.088515 0.000000 16 H 3.730885 2.118995 2.436816 1.086854 1.849580 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999318 -0.202837 0.150192 2 1 0 3.922590 0.327055 0.369355 3 1 0 3.037286 -1.289048 0.209957 4 6 0 1.879375 0.441035 -0.180556 5 1 0 1.889926 1.531910 -0.226092 6 6 0 0.560295 -0.212597 -0.489746 7 1 0 0.673731 -1.304488 -0.469085 8 1 0 0.243547 0.052181 -1.509022 9 6 0 -0.560307 0.212046 0.490189 10 1 0 -0.243870 -0.053210 1.509440 11 1 0 -0.673436 1.303971 0.469852 12 6 0 -1.879535 -0.440995 0.180426 13 1 0 -1.890473 -1.531871 0.225733 14 6 0 -2.999151 0.203357 -0.150512 15 1 0 -3.036698 1.289591 -0.210107 16 1 0 -3.922570 -0.326149 -0.369992 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2795656 1.3347438 1.3143019 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A 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 211.4856868609 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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= 20575167. 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) = -234.611710385 A.U. after 13 cycles Convg = 0.2465D-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= 19459386. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 14 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.78D-15 Conv= 1.00D-12. Inverted reduced A of dimension 257 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70914 -0.63049 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43914 Alpha occ. eigenvalues -- -0.40103 -0.39952 -0.38019 -0.35061 -0.33829 Alpha occ. eigenvalues -- -0.32899 -0.25910 -0.24666 Alpha virt. eigenvalues -- 0.01996 0.02739 0.10998 0.11369 0.12809 Alpha virt. eigenvalues -- 0.14702 0.15083 0.15795 0.18785 0.18826 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24368 0.29684 0.31243 Alpha virt. eigenvalues -- 0.37520 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53186 0.54843 0.58051 0.60558 0.60759 Alpha virt. eigenvalues -- 0.65082 0.66976 0.67849 0.68782 0.70385 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83500 0.84897 Alpha virt. eigenvalues -- 0.86694 0.87551 0.90043 0.90131 0.93155 Alpha virt. eigenvalues -- 0.93339 0.95927 0.96571 0.99381 1.10445 Alpha virt. eigenvalues -- 1.17499 1.18916 1.30458 1.30956 1.33665 Alpha virt. eigenvalues -- 1.37830 1.47346 1.48767 1.60934 1.62171 Alpha virt. eigenvalues -- 1.67711 1.71131 1.75447 1.85540 1.90207 Alpha virt. eigenvalues -- 1.91170 1.94127 1.98933 1.99919 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13626 2.20151 2.23351 2.25384 Alpha virt. eigenvalues -- 2.34885 2.35741 2.41828 2.46354 2.51946 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78463 2.78806 2.85127 Alpha virt. eigenvalues -- 2.93624 4.10563 4.12831 4.18612 4.32148 Alpha virt. eigenvalues -- 4.39380 4.51479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007063 0.365377 0.368714 0.684985 -0.047487 -0.032336 2 H 0.365377 0.568439 -0.043776 -0.024700 -0.008199 0.004903 3 H 0.368714 -0.043776 0.574898 -0.035264 0.006119 -0.012414 4 C 0.684985 -0.024700 -0.035264 4.770389 0.367099 0.388357 5 H -0.047487 -0.008199 0.006119 0.367099 0.610139 -0.056901 6 C -0.032336 0.004903 -0.012414 0.388357 -0.056901 5.054537 7 H -0.006773 0.000054 0.007093 -0.037945 0.005400 0.367799 8 H 0.000811 -0.000207 0.000154 -0.032388 -0.001949 0.363115 9 C -0.001588 -0.000103 0.000191 -0.041031 -0.002109 0.351924 10 H 0.001647 -0.000051 0.000065 0.000501 -0.000168 -0.043994 11 H 0.000083 0.000005 0.000020 -0.002068 0.004045 -0.038457 12 C -0.000045 0.000002 -0.000008 0.003960 0.000030 -0.041045 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002105 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001594 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 -0.000103 7 8 9 10 11 12 1 C -0.006773 0.000811 -0.001588 0.001647 0.000083 -0.000045 2 H 0.000054 -0.000207 -0.000103 -0.000051 0.000005 0.000002 3 H 0.007093 0.000154 0.000191 0.000065 0.000020 -0.000008 4 C -0.037945 -0.032388 -0.041031 0.000501 -0.002068 0.003960 5 H 0.005400 -0.001949 -0.002109 -0.000168 0.004045 0.000030 6 C 0.367799 0.363115 0.351924 -0.043994 -0.038457 -0.041045 7 H 0.597701 -0.035492 -0.038442 -0.004596 0.005351 -0.002064 8 H -0.035492 0.596257 -0.044017 0.006301 -0.004586 0.000502 9 C -0.038442 -0.044017 5.054541 0.363111 0.367813 0.388342 10 H -0.004596 0.006301 0.363111 0.596246 -0.035488 -0.032384 11 H 0.005351 -0.004586 0.367813 -0.035488 0.597699 -0.037959 12 C -0.002064 0.000502 0.388342 -0.032384 -0.037959 4.770416 13 H 0.004040 -0.000168 -0.056905 -0.001951 0.005401 0.367097 14 C 0.000082 0.001651 -0.032334 0.000813 -0.006773 0.684994 15 H 0.000020 0.000066 -0.012414 0.000154 0.007094 -0.035264 16 H 0.000005 -0.000051 0.004903 -0.000207 0.000054 -0.024701 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 -0.002105 -0.001594 0.000191 -0.000103 7 H 0.004040 0.000082 0.000020 0.000005 8 H -0.000168 0.001651 0.000066 -0.000051 9 C -0.056905 -0.032334 -0.012414 0.004903 10 H -0.001951 0.000813 0.000154 -0.000207 11 H 0.005401 -0.006773 0.007094 0.000054 12 C 0.367097 0.684994 -0.035264 -0.024701 13 H 0.610146 -0.047485 0.006119 -0.008198 14 C -0.047485 5.007051 0.368712 0.365380 15 H 0.006119 0.368712 0.574898 -0.043777 16 H -0.008198 0.365380 -0.043777 0.568435 Mulliken atomic charges: 1 1 C -0.340450 2 H 0.138255 3 H 0.134208 4 C -0.041872 5 H 0.123973 6 C -0.301877 7 H 0.137766 8 H 0.150001 9 C -0.301883 10 H 0.149999 11 H 0.137767 12 C -0.041874 13 H 0.123972 14 C -0.340451 15 H 0.134207 16 H 0.138258 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067986 2 H 0.000000 3 H 0.000000 4 C 0.082101 5 H 0.000000 6 C -0.014109 7 H 0.000000 8 H 0.000000 9 C -0.014117 10 H 0.000000 11 H 0.000000 12 C 0.082097 13 H 0.000000 14 C -0.067985 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.106831 2 H 0.013831 3 H 0.017937 4 C 0.069902 5 H -0.013609 6 C 0.103722 7 H -0.041183 8 H -0.043782 9 C 0.103735 10 H -0.043795 11 H -0.041171 12 C 0.069917 13 H -0.013615 14 C -0.106833 15 H 0.017938 16 H 0.013838 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.075063 2 H 0.000000 3 H 0.000000 4 C 0.056293 5 H 0.000000 6 C 0.018756 7 H 0.000000 8 H 0.000000 9 C 0.018769 10 H 0.000000 11 H 0.000000 12 C 0.056302 13 H 0.000000 14 C -0.075057 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.2896 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3805 YY= -35.8023 ZZ= -40.5345 XY= 0.1562 XZ= 1.1402 YZ= -0.4394 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1414 YY= 2.4368 ZZ= -2.2954 XY= 0.1562 XZ= 1.1402 YZ= -0.4394 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0015 YYY= 0.0006 ZZZ= 0.0015 XYY= 0.0006 XXY= 0.0004 XXZ= -0.0028 XZZ= -0.0013 YZZ= -0.0010 YYZ= 0.0001 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5100 YYYY= -100.4582 ZZZZ= -83.7301 XXXY= 8.2878 XXXZ= 27.2699 YYYX= -1.2000 YYYZ= -0.9564 ZZZX= -0.3442 ZZZY= -0.8997 XXYY= -187.1168 XXZZ= -215.9183 YYZZ= -33.4066 XXYZ= -0.2093 YYXZ= 0.4413 ZZXY= 0.0971 N-N= 2.114856868609D+02 E-N=-9.649379748934D+02 KE= 2.322230752174D+02 Exact polarizability: 93.189 -7.737 58.614 10.105 -2.606 38.073 Approx polarizability: 117.305 -18.326 87.027 17.275 -6.654 54.748 Full mass-weighted force constant matrix: Low frequencies --- -9.4835 -0.0007 -0.0006 0.0004 3.2176 13.2887 Low frequencies --- 74.3383 81.0609 121.4262 Diagonal vibrational polarizability: 1.5814733 0.9489518 3.7886301 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 A A A Frequencies -- 74.3383 81.0609 121.4191 Red. masses -- 2.7389 2.6586 2.4736 Frc consts -- 0.0089 0.0103 0.0215 IR Inten -- 0.0200 0.1171 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.22 0.04 0.18 -0.02 0.13 0.01 -0.10 2 1 -0.07 0.03 0.26 -0.02 0.32 -0.11 0.11 0.06 -0.13 3 1 -0.11 0.03 0.44 0.18 0.19 0.11 0.23 0.01 -0.27 4 6 0.02 0.00 -0.10 -0.05 0.00 -0.05 0.03 -0.03 0.13 5 1 0.07 -0.01 -0.31 -0.19 -0.01 -0.18 -0.06 -0.02 0.29 6 6 0.04 -0.01 -0.13 0.01 -0.18 0.06 0.06 -0.08 0.11 7 1 0.04 -0.01 -0.11 0.11 -0.17 0.16 0.06 -0.08 0.29 8 1 0.05 -0.03 -0.14 -0.05 -0.30 0.05 0.19 -0.25 0.02 9 6 0.04 -0.01 -0.13 0.01 -0.18 0.06 -0.06 0.08 -0.11 10 1 0.05 -0.03 -0.14 -0.05 -0.30 0.05 -0.19 0.25 -0.02 11 1 0.04 -0.01 -0.11 0.11 -0.17 0.16 -0.06 0.08 -0.29 12 6 0.02 0.00 -0.10 -0.05 0.00 -0.05 -0.03 0.03 -0.13 13 1 0.07 -0.01 -0.31 -0.19 -0.01 -0.18 0.06 0.02 -0.29 14 6 -0.06 0.02 0.22 0.04 0.18 -0.02 -0.13 -0.01 0.10 15 1 -0.11 0.03 0.44 0.18 0.19 0.11 -0.23 -0.01 0.27 16 1 -0.07 0.03 0.26 -0.02 0.32 -0.11 -0.11 -0.06 0.13 4 5 6 A A A Frequencies -- 220.6851 348.8691 394.4820 Red. masses -- 1.7640 2.4940 1.9821 Frc consts -- 0.0506 0.1788 0.1817 IR Inten -- 0.1570 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.03 0.16 0.00 0.02 0.08 0.05 0.03 2 1 -0.08 0.12 0.26 0.21 -0.01 -0.18 -0.08 0.30 0.12 3 1 0.17 0.03 -0.27 0.11 0.01 0.28 0.38 0.06 -0.01 4 6 -0.04 -0.01 0.10 0.17 0.01 -0.04 -0.02 -0.15 -0.01 5 1 -0.17 0.00 0.41 0.30 0.00 -0.29 -0.12 -0.14 0.10 6 6 0.02 -0.04 -0.13 0.07 0.09 0.00 -0.06 -0.04 -0.07 7 1 0.03 -0.04 -0.20 0.06 0.08 -0.16 -0.23 -0.06 -0.23 8 1 0.10 0.04 -0.13 0.11 0.22 0.02 -0.09 0.17 -0.01 9 6 0.02 -0.04 -0.13 -0.07 -0.09 0.00 0.06 0.04 0.07 10 1 0.10 0.04 -0.13 -0.11 -0.22 -0.02 0.09 -0.17 0.01 11 1 0.03 -0.04 -0.20 -0.06 -0.08 0.16 0.23 0.06 0.23 12 6 -0.04 -0.01 0.10 -0.17 -0.01 0.04 0.02 0.15 0.01 13 1 -0.17 0.00 0.41 -0.30 0.00 0.29 0.12 0.14 -0.10 14 6 0.01 0.05 0.03 -0.16 0.00 -0.02 -0.08 -0.05 -0.03 15 1 0.17 0.03 -0.27 -0.11 -0.01 -0.28 -0.38 -0.06 0.01 16 1 -0.08 0.12 0.26 -0.21 0.01 0.18 0.08 -0.30 -0.12 7 8 9 A A A Frequencies -- 462.3058 625.6986 669.5202 Red. masses -- 1.9606 1.5555 1.4846 Frc consts -- 0.2469 0.3588 0.3921 IR Inten -- 2.8984 0.0000 19.9961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 -0.02 -0.03 0.01 -0.03 0.01 -0.01 0.02 2 1 0.00 -0.25 0.11 0.05 0.05 -0.49 -0.13 0.05 0.47 3 1 -0.33 -0.04 -0.18 -0.06 0.03 0.31 0.14 -0.02 -0.28 4 6 0.00 0.13 0.00 -0.08 -0.03 0.11 0.04 -0.02 -0.12 5 1 -0.04 0.13 0.09 -0.03 -0.05 -0.23 -0.01 0.00 0.21 6 6 0.10 -0.06 0.01 -0.03 0.01 0.04 -0.03 0.03 0.05 7 1 0.30 -0.04 0.19 -0.11 0.00 -0.11 -0.06 0.03 0.19 8 1 0.06 -0.28 -0.03 0.09 0.19 0.05 -0.18 -0.13 0.05 9 6 0.10 -0.06 0.01 0.03 -0.01 -0.04 -0.03 0.03 0.05 10 1 0.06 -0.28 -0.03 -0.09 -0.19 -0.05 -0.18 -0.13 0.05 11 1 0.30 -0.04 0.19 0.11 0.00 0.11 -0.06 0.03 0.19 12 6 0.00 0.13 0.00 0.08 0.03 -0.11 0.04 -0.02 -0.12 13 1 -0.04 0.13 0.09 0.03 0.05 0.23 -0.01 0.00 0.21 14 6 -0.10 -0.03 -0.02 0.03 -0.01 0.03 0.01 -0.01 0.02 15 1 -0.33 -0.04 -0.18 0.06 -0.03 -0.31 0.14 -0.02 -0.28 16 1 0.00 -0.25 0.11 -0.05 -0.05 0.49 -0.13 0.05 0.47 10 11 12 A A A Frequencies -- 788.4192 938.1005 938.4754 Red. masses -- 1.2172 2.0073 1.3480 Frc consts -- 0.4458 1.0408 0.6995 IR Inten -- 4.0291 11.6823 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.11 -0.03 0.03 -0.01 0.02 0.11 2 1 0.00 -0.06 0.10 -0.24 0.33 -0.30 0.20 -0.12 -0.46 3 1 -0.10 0.01 -0.05 0.32 -0.02 -0.16 0.02 -0.01 -0.46 4 6 0.01 0.01 -0.04 -0.06 -0.06 -0.04 0.02 0.01 -0.02 5 1 -0.09 0.01 0.00 0.04 -0.06 0.02 -0.05 0.01 0.00 6 6 0.04 -0.05 0.06 0.13 0.06 0.04 -0.01 -0.03 -0.02 7 1 0.05 -0.06 -0.45 0.17 0.07 0.04 -0.05 -0.03 -0.04 8 1 -0.16 0.40 0.23 0.15 0.08 0.04 -0.02 0.00 -0.01 9 6 0.04 -0.05 0.06 0.13 0.06 0.04 0.01 0.03 0.02 10 1 -0.16 0.40 0.23 0.15 0.08 0.04 0.02 0.00 0.01 11 1 0.05 -0.06 -0.45 0.17 0.07 0.04 0.05 0.03 0.04 12 6 0.01 0.01 -0.04 -0.06 -0.06 -0.04 -0.02 -0.01 0.03 13 1 -0.09 0.01 0.00 0.04 -0.06 0.02 0.05 -0.01 0.00 14 6 -0.02 0.01 0.00 -0.11 -0.03 0.03 0.01 -0.02 -0.11 15 1 -0.10 0.01 -0.05 0.32 -0.02 -0.16 -0.02 0.01 0.46 16 1 0.00 -0.06 0.10 -0.24 0.33 -0.29 -0.20 0.11 0.46 13 14 15 A A A Frequencies -- 939.9870 941.3885 1002.1711 Red. masses -- 1.4208 1.4207 1.8518 Frc consts -- 0.7396 0.7418 1.0958 IR Inten -- 61.9647 0.0003 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.12 0.06 0.05 -0.02 0.06 -0.01 0.00 2 1 -0.22 0.14 0.43 0.21 -0.31 0.18 0.14 -0.08 -0.15 3 1 -0.03 0.02 0.47 -0.38 0.03 0.06 -0.02 0.00 0.24 4 6 -0.03 -0.02 0.03 0.02 0.02 0.03 0.02 0.05 0.06 5 1 0.02 -0.02 -0.01 -0.23 0.02 -0.07 0.14 0.06 0.20 6 6 0.04 0.02 0.01 0.00 -0.10 -0.04 -0.15 0.02 -0.08 7 1 0.06 0.02 0.02 -0.19 -0.12 -0.18 -0.03 0.04 0.22 8 1 0.07 0.02 0.00 0.03 0.11 0.00 -0.38 -0.31 -0.09 9 6 0.04 0.02 0.01 0.00 0.10 0.04 0.15 -0.02 0.08 10 1 0.07 0.02 0.00 -0.04 -0.11 0.00 0.38 0.31 0.09 11 1 0.06 0.02 0.02 0.19 0.12 0.18 0.03 -0.04 -0.22 12 6 -0.03 -0.02 0.03 -0.02 -0.02 -0.03 -0.02 -0.05 -0.06 13 1 0.02 -0.02 -0.01 0.23 -0.02 0.07 -0.14 -0.05 -0.20 14 6 0.00 -0.02 -0.12 -0.06 -0.05 0.02 -0.06 0.01 0.00 15 1 -0.03 0.02 0.47 0.38 -0.03 -0.06 0.02 0.00 -0.24 16 1 -0.22 0.14 0.42 -0.21 0.31 -0.18 -0.14 0.08 0.15 16 17 18 A A A Frequencies -- 1033.9903 1035.8714 1042.6192 Red. masses -- 2.4916 1.0876 1.3218 Frc consts -- 1.5695 0.6876 0.8466 IR Inten -- 0.0001 19.7149 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 2 1 0.03 -0.09 0.26 -0.03 -0.03 0.24 0.05 -0.02 -0.18 3 1 -0.02 0.00 -0.27 0.02 -0.01 -0.34 -0.10 0.02 0.27 4 6 0.02 0.01 -0.02 -0.02 -0.01 0.05 0.02 -0.01 -0.09 5 1 0.04 0.00 -0.23 0.05 -0.04 -0.54 -0.20 0.02 0.55 6 6 -0.15 0.07 0.20 0.01 0.00 0.01 0.00 0.01 0.07 7 1 -0.34 0.04 0.11 -0.08 -0.01 0.03 -0.05 0.00 -0.06 8 1 -0.15 0.17 0.22 0.11 0.05 -0.01 0.03 0.09 0.08 9 6 0.15 -0.07 -0.20 0.01 0.00 0.01 0.00 -0.01 -0.07 10 1 0.15 -0.17 -0.22 0.11 0.05 -0.01 -0.03 -0.09 -0.08 11 1 0.34 -0.04 -0.11 -0.08 -0.01 0.03 0.05 0.00 0.06 12 6 -0.02 -0.01 0.02 -0.02 -0.01 0.05 -0.02 0.01 0.09 13 1 -0.04 0.00 0.22 0.05 -0.04 -0.54 0.20 -0.02 -0.55 14 6 -0.03 -0.02 -0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 15 1 0.02 0.00 0.27 0.02 -0.01 -0.34 0.10 -0.02 -0.27 16 1 -0.03 0.09 -0.26 -0.03 -0.03 0.24 -0.05 0.02 0.18 19 20 21 A A A Frequencies -- 1068.1201 1203.2214 1250.6284 Red. masses -- 1.3465 2.0968 1.4148 Frc consts -- 0.9051 1.7885 1.3038 IR Inten -- 9.5926 0.0000 0.5877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.05 -0.06 -0.01 -0.04 -0.03 -0.01 2 1 -0.13 0.17 0.00 -0.18 0.21 -0.06 -0.13 0.14 0.00 3 1 0.29 -0.04 -0.01 0.26 -0.03 0.07 0.14 -0.02 0.02 4 6 0.02 0.07 0.04 0.06 0.13 0.01 0.06 0.08 -0.02 5 1 0.40 0.07 -0.09 0.29 0.13 0.06 0.07 0.08 0.06 6 6 -0.06 -0.04 -0.02 -0.02 -0.15 0.02 -0.03 -0.07 0.03 7 1 0.27 -0.01 -0.13 -0.24 -0.17 -0.25 -0.42 -0.11 -0.03 8 1 -0.30 -0.06 0.05 -0.07 0.15 0.11 0.45 0.11 -0.08 9 6 -0.06 -0.04 -0.02 0.02 0.15 -0.02 -0.03 -0.07 0.03 10 1 -0.30 -0.06 0.05 0.07 -0.15 -0.11 0.45 0.11 -0.08 11 1 0.27 -0.01 -0.13 0.24 0.17 0.25 -0.42 -0.11 -0.03 12 6 0.02 0.07 0.04 -0.06 -0.13 -0.01 0.06 0.08 -0.02 13 1 0.40 0.07 -0.09 -0.29 -0.13 -0.07 0.07 0.08 0.06 14 6 -0.01 -0.05 0.00 0.05 0.06 0.01 -0.04 -0.03 -0.01 15 1 0.29 -0.04 -0.01 -0.26 0.03 -0.07 0.14 -0.02 0.02 16 1 -0.13 0.17 0.00 0.18 -0.21 0.06 -0.13 0.14 0.00 22 23 24 A A A Frequencies -- 1289.1860 1323.3558 1338.6651 Red. masses -- 1.2802 1.1083 1.2603 Frc consts -- 1.2536 1.1435 1.3307 IR Inten -- 6.4594 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.02 -0.03 0.01 -0.01 0.07 -0.01 2 1 0.06 -0.08 0.07 0.04 -0.06 0.01 0.03 -0.02 0.01 3 1 -0.07 0.02 -0.04 0.14 -0.03 0.04 -0.25 0.06 -0.07 4 6 -0.02 -0.03 -0.03 -0.02 0.01 0.01 -0.02 -0.06 0.00 5 1 0.18 -0.03 0.07 -0.26 0.01 -0.10 0.53 -0.07 0.13 6 6 -0.08 0.01 0.04 0.03 -0.02 0.03 0.01 -0.04 0.02 7 1 0.45 0.05 -0.14 0.35 0.01 -0.15 0.23 -0.02 -0.14 8 1 0.44 0.03 -0.11 -0.45 0.03 0.20 -0.18 0.04 0.11 9 6 -0.08 0.01 0.04 -0.03 0.02 -0.03 -0.01 0.04 -0.02 10 1 0.44 0.03 -0.11 0.45 -0.03 -0.20 0.18 -0.04 -0.11 11 1 0.45 0.05 -0.14 -0.35 -0.01 0.15 -0.23 0.02 0.14 12 6 -0.02 -0.03 -0.03 0.02 -0.01 -0.01 0.02 0.06 0.00 13 1 0.18 -0.03 0.07 0.26 -0.01 0.10 -0.53 0.07 -0.13 14 6 0.01 0.03 0.00 -0.02 0.03 -0.01 0.01 -0.07 0.01 15 1 -0.07 0.02 -0.04 -0.14 0.03 -0.04 0.25 -0.06 0.07 16 1 0.06 -0.08 0.07 -0.04 0.06 -0.01 -0.03 0.02 -0.01 25 26 27 A A A Frequencies -- 1342.6034 1384.5651 1473.7801 Red. masses -- 1.2415 1.4050 1.1815 Frc consts -- 1.3185 1.5869 1.5120 IR Inten -- 1.3928 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.01 0.01 -0.01 0.01 -0.01 0.02 -0.01 2 1 0.03 -0.06 0.02 0.07 -0.11 0.05 0.22 -0.40 0.08 3 1 0.30 -0.06 0.08 0.14 -0.01 0.01 0.39 0.03 0.11 4 6 -0.01 0.06 -0.01 -0.01 0.02 -0.02 -0.07 0.01 -0.02 5 1 -0.55 0.06 -0.15 0.00 0.02 -0.01 0.17 0.01 0.06 6 6 -0.03 0.02 0.01 -0.12 -0.03 0.02 0.03 -0.01 -0.01 7 1 0.21 0.05 -0.03 0.45 0.02 -0.21 -0.09 -0.01 0.19 8 1 0.07 0.00 -0.03 0.41 0.00 -0.14 0.01 0.17 0.05 9 6 -0.03 0.02 0.01 0.12 0.03 -0.02 -0.03 0.01 0.01 10 1 0.07 0.00 -0.03 -0.41 0.00 0.14 -0.01 -0.17 -0.05 11 1 0.21 0.05 -0.03 -0.45 -0.02 0.21 0.09 0.01 -0.19 12 6 -0.01 0.06 -0.01 0.01 -0.02 0.02 0.07 -0.01 0.02 13 1 -0.55 0.06 -0.15 0.00 -0.02 0.01 -0.17 -0.01 -0.06 14 6 0.03 -0.07 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.01 15 1 0.30 -0.06 0.08 -0.14 0.01 -0.01 -0.39 -0.03 -0.11 16 1 0.03 -0.06 0.02 -0.07 0.11 -0.05 -0.22 0.40 -0.08 28 29 30 A A A Frequencies -- 1476.1968 1509.2237 1523.6666 Red. masses -- 1.1824 1.1103 1.1070 Frc consts -- 1.5181 1.4901 1.5141 IR Inten -- 1.5106 0.0000 5.6268 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 2 1 -0.23 0.42 -0.08 0.07 -0.12 0.03 -0.04 0.08 -0.02 3 1 -0.41 -0.03 -0.11 0.12 0.01 0.02 -0.08 -0.01 -0.01 4 6 0.07 -0.01 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 5 1 -0.20 -0.01 -0.06 0.05 0.00 0.00 -0.02 0.00 0.02 6 6 -0.03 0.01 0.01 0.03 0.04 0.04 -0.02 -0.04 -0.05 7 1 0.08 0.02 -0.11 -0.20 -0.01 -0.44 0.16 0.00 0.46 8 1 -0.01 -0.11 -0.04 -0.02 -0.47 -0.09 0.00 0.48 0.10 9 6 -0.03 0.01 0.01 -0.03 -0.04 -0.04 -0.02 -0.04 -0.05 10 1 -0.01 -0.11 -0.04 0.02 0.47 0.09 0.00 0.48 0.10 11 1 0.08 0.02 -0.11 0.20 0.01 0.44 0.16 0.00 0.46 12 6 0.07 -0.01 0.02 0.02 0.00 0.00 0.01 0.00 0.00 13 1 -0.20 -0.01 -0.06 -0.05 0.00 0.00 -0.02 0.00 0.02 14 6 0.02 -0.02 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 15 1 -0.41 -0.03 -0.11 -0.12 -0.01 -0.02 -0.08 -0.01 -0.01 16 1 -0.23 0.42 -0.08 -0.07 0.12 -0.03 -0.04 0.08 -0.02 31 32 33 A A A Frequencies -- 1731.0946 1734.3338 3021.8682 Red. masses -- 4.4522 4.5019 1.0619 Frc consts -- 7.8608 7.9783 5.7130 IR Inten -- 0.0001 18.1252 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.12 0.07 -0.22 0.12 -0.07 0.00 0.00 0.00 2 1 0.02 0.32 0.00 -0.03 -0.32 0.01 0.00 0.00 0.00 3 1 -0.31 -0.18 -0.07 0.30 0.17 0.07 0.00 -0.01 0.00 4 6 -0.26 0.10 -0.08 0.27 -0.10 0.08 0.00 0.00 0.00 5 1 0.25 0.13 0.06 -0.26 -0.13 -0.06 0.00 0.02 0.00 6 6 0.04 -0.01 0.01 -0.05 0.00 -0.01 -0.01 -0.01 -0.05 7 1 -0.11 -0.02 -0.02 0.13 0.02 0.01 -0.04 0.32 -0.02 8 1 0.10 0.03 -0.01 -0.07 -0.03 -0.01 0.18 -0.16 0.58 9 6 -0.04 0.01 -0.01 -0.05 0.00 -0.01 0.01 0.01 0.05 10 1 -0.10 -0.03 0.01 -0.07 -0.03 -0.01 -0.18 0.16 -0.58 11 1 0.11 0.02 0.02 0.13 0.02 0.01 0.04 -0.32 0.02 12 6 0.26 -0.10 0.08 0.27 -0.10 0.08 0.00 0.00 0.00 13 1 -0.25 -0.13 -0.06 -0.26 -0.13 -0.06 0.00 -0.02 0.00 14 6 -0.23 0.12 -0.07 -0.22 0.12 -0.07 0.00 0.00 0.00 15 1 0.31 0.18 0.07 0.30 0.17 0.07 0.00 0.01 0.00 16 1 -0.02 -0.32 0.00 -0.03 -0.32 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3031.4770 3060.3151 3080.2702 Red. masses -- 1.0613 1.0983 1.1026 Frc consts -- 5.7463 6.0606 6.1636 IR Inten -- 53.5779 0.0000 35.7703 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 3 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.01 6 6 -0.01 -0.02 -0.04 -0.01 0.06 -0.02 0.01 -0.06 0.03 7 1 -0.04 0.38 -0.02 0.06 -0.63 0.01 -0.06 0.58 -0.01 8 1 0.17 -0.15 0.55 0.09 -0.07 0.29 -0.11 0.08 -0.34 9 6 -0.01 -0.02 -0.04 0.01 -0.06 0.02 0.01 -0.06 0.03 10 1 0.17 -0.15 0.55 -0.09 0.07 -0.29 -0.11 0.08 -0.35 11 1 -0.04 0.38 -0.02 -0.06 0.63 -0.01 -0.06 0.58 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 37 38 39 A A A Frequencies -- 3135.7860 3136.8799 3155.4093 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2768 6.2811 6.2549 IR Inten -- 0.0114 56.1716 14.7065 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 0.01 2 1 -0.14 -0.09 -0.03 -0.14 -0.08 -0.03 -0.34 -0.21 -0.08 3 1 0.00 0.10 0.00 0.00 0.09 0.00 -0.01 0.56 -0.03 4 6 0.00 -0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 5 1 0.01 0.68 -0.03 0.01 0.66 -0.03 0.00 -0.17 0.01 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.04 0.00 -0.01 0.10 0.00 0.00 -0.01 0.00 8 1 -0.01 0.01 -0.03 -0.02 0.01 -0.05 0.01 0.00 0.01 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 0.03 -0.02 0.01 -0.05 0.01 0.00 0.01 11 1 0.00 -0.04 0.00 -0.01 0.10 0.00 0.00 -0.01 0.00 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 13 1 -0.01 -0.67 0.03 0.01 0.68 -0.03 0.00 -0.16 0.01 14 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.03 -0.03 0.01 15 1 0.00 -0.09 0.00 0.00 0.09 0.00 -0.01 0.54 -0.03 16 1 0.14 0.08 0.03 -0.14 -0.09 -0.03 -0.34 -0.20 -0.08 40 41 42 A A A Frequencies -- 3155.6670 3233.7905 3233.8178 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2575 6.8730 6.8732 IR Inten -- 0.0023 0.0017 45.4827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.01 -0.04 -0.06 -0.01 0.04 0.06 0.01 2 1 0.34 0.20 0.08 0.47 0.27 0.11 -0.47 -0.27 -0.11 3 1 0.01 -0.54 0.03 -0.02 0.42 -0.02 0.02 -0.43 0.02 4 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.00 0.17 -0.01 0.00 0.08 0.00 0.00 -0.08 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 -0.17 0.01 0.00 -0.08 0.00 0.00 -0.08 0.00 14 6 0.04 -0.03 0.01 0.04 0.06 0.01 0.04 0.06 0.01 15 1 -0.01 0.56 -0.03 0.02 -0.43 0.02 0.02 -0.42 0.02 16 1 -0.34 -0.21 -0.08 -0.48 -0.27 -0.11 -0.47 -0.27 -0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 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 -- 110.859301352.125521373.15580 X 0.99998 -0.00351 0.00545 Y 0.00345 0.99993 0.01123 Z -0.00548 -0.01121 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78130 0.06406 0.06308 Rotational constants (GHZ): 16.27957 1.33474 1.31430 Zero-point vibrational energy 374152.0 (Joules/Mol) 89.42447 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.96 116.63 174.69 317.52 501.94 (Kelvin) 567.57 665.15 900.24 963.29 1134.36 1349.72 1350.26 1352.43 1354.45 1441.90 1487.68 1490.39 1500.09 1536.78 1731.17 1799.37 1854.85 1904.01 1926.04 1931.70 1992.08 2120.44 2123.92 2171.43 2192.21 2490.66 2495.32 4347.79 4361.61 4403.11 4431.82 4511.69 4513.27 4539.92 4540.30 4652.70 4652.74 Zero-point correction= 0.142507 (Hartree/Particle) Thermal correction to Energy= 0.149853 Thermal correction to Enthalpy= 0.150797 Thermal correction to Gibbs Free Energy= 0.110934 Sum of electronic and zero-point Energies= -234.469203 Sum of electronic and thermal Energies= -234.461857 Sum of electronic and thermal Enthalpies= -234.460913 Sum of electronic and thermal Free Energies= -234.500776 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.034 25.459 83.898 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.257 19.498 17.946 Vibration 1 0.599 1.966 4.035 Vibration 2 0.600 1.962 3.865 Vibration 3 0.609 1.931 3.078 Vibration 4 0.647 1.810 1.953 Vibration 5 0.726 1.578 1.171 Vibration 6 0.761 1.482 0.983 Vibration 7 0.820 1.334 0.759 Q Log10(Q) Ln(Q) Total Bot 0.941424D-51 -51.026215 -117.492201 Total V=0 0.332888D+15 14.522298 33.438827 Vib (Bot) 0.198329D-63 -63.702613 -146.680687 Vib (Bot) 1 0.277270D+01 0.442903 1.019823 Vib (Bot) 2 0.254018D+01 0.404865 0.932236 Vib (Bot) 3 0.168252D+01 0.225960 0.520293 Vib (Bot) 4 0.896059D+00 -0.047663 -0.109749 Vib (Bot) 5 0.529238D+00 -0.276349 -0.636317 Vib (Bot) 6 0.453641D+00 -0.343288 -0.790449 Vib (Bot) 7 0.367210D+00 -0.435085 -1.001821 Vib (V=0) 0.701294D+02 1.845900 4.250342 Vib (V=0) 1 0.331742D+01 0.520801 1.199189 Vib (V=0) 2 0.308892D+01 0.489807 1.127823 Vib (V=0) 3 0.225524D+01 0.353193 0.813257 Vib (V=0) 4 0.152612D+01 0.183589 0.422728 Vib (V=0) 5 0.122807D+01 0.089225 0.205448 Vib (V=0) 6 0.117512D+01 0.070083 0.161372 Vib (V=0) 7 0.112036D+01 0.049357 0.113648 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162406D+06 5.210601 11.997852 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000545 0.000009782 0.000006047 2 1 0.000002661 0.000001768 -0.000001883 3 1 0.000000459 -0.000005752 -0.000001596 4 6 0.000003296 0.000009216 -0.000013817 5 1 0.000003257 0.000001991 -0.000004087 6 6 0.000013116 0.000034543 0.000018972 7 1 -0.000000885 -0.000007540 0.000000961 8 1 0.000000160 -0.000002709 -0.000003133 9 6 -0.000024153 -0.000022475 -0.000020556 10 1 -0.000004914 0.000005976 0.000006349 11 1 0.000000813 0.000005818 0.000007458 12 6 0.000006929 -0.000022359 0.000006910 13 1 -0.000002948 -0.000003002 -0.000004233 14 6 0.000004293 -0.000010748 -0.000002802 15 1 -0.000000668 0.000002150 0.000002679 16 1 -0.000001961 0.000003341 0.000002730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034543 RMS 0.000010011 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000002( 1) 3 H 1 0.000001( 2) 2 0.000003( 16) 4 C 1 0.000004( 3) 2 -0.000055( 17) 3 0.000003( 30) 0 5 H 4 -0.000005( 4) 1 0.000004( 18) 2 0.000004( 31) 0 6 C 4 -0.000015( 5) 1 0.000059( 19) 2 0.000187( 32) 0 7 H 6 -0.000002( 6) 4 -0.000001( 20) 1 0.000015( 33) 0 8 H 6 -0.000001( 7) 4 0.000008( 21) 1 -0.000002( 34) 0 9 C 6 0.000045( 8) 4 -0.000148( 22) 1 0.000011( 35) 0 10 H 9 -0.000005( 9) 6 -0.000007( 23) 4 0.000015( 36) 0 11 H 9 0.000002( 10) 6 -0.000018( 24) 4 -0.000006( 37) 0 12 C 9 -0.000005( 11) 6 0.000084( 25) 4 0.000035( 38) 0 13 H 12 -0.000001( 12) 9 0.000011( 26) 6 0.000006( 39) 0 14 C 12 -0.000003( 13) 9 -0.000012( 27) 6 -0.000007( 40) 0 15 H 14 0.000002( 14) 12 -0.000004( 28) 9 0.000004( 41) 0 16 H 14 -0.000003( 15) 12 0.000004( 29) 9 -0.000006( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000187287 RMS 0.000042474 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 --- 0.00368 0.00667 0.00799 0.02080 0.03116 Eigenvalues --- 0.07577 0.10180 0.11278 0.12069 0.12249 Eigenvalues --- 0.13081 0.13212 0.13976 0.14391 0.14901 Eigenvalues --- 0.15157 0.20784 0.21741 0.25520 0.27969 Eigenvalues --- 0.31039 0.31449 0.31814 0.32428 0.33065 Eigenvalues --- 0.33630 0.34593 0.34784 0.35187 0.35529 Eigenvalues --- 0.35714 0.36179 0.36414 0.37312 0.39370 Eigenvalues --- 0.39656 0.40958 0.41770 0.43654 0.45513 Eigenvalues --- 0.64970 0.65358 Angle between quadratic step and forces= 54.63 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05385 0.00000 0.00000 -0.00001 -0.00001 2.05385 B2 2.05700 0.00000 0.00000 -0.00001 -0.00001 2.05699 B3 2.51996 0.00000 0.00000 0.00001 0.00001 2.51997 B4 2.06335 0.00000 0.00000 0.00000 0.00000 2.06334 B5 2.84264 -0.00001 0.00000 -0.00005 -0.00005 2.84259 B6 2.07485 0.00000 0.00000 -0.00001 -0.00001 2.07484 B7 2.07815 0.00000 0.00000 -0.00004 -0.00004 2.07811 B8 2.92532 0.00004 0.00000 0.00025 0.00025 2.92557 B9 2.07815 -0.00001 0.00000 -0.00001 -0.00001 2.07814 B10 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 B11 2.84263 -0.00001 0.00000 -0.00006 -0.00006 2.84257 B12 2.06334 0.00000 0.00000 -0.00001 -0.00001 2.06333 B13 2.51997 0.00000 0.00000 0.00000 0.00000 2.51997 B14 2.05700 0.00000 0.00000 0.00001 0.00001 2.05700 B15 2.05386 0.00000 0.00000 -0.00001 -0.00001 2.05385 A1 2.03288 0.00000 0.00000 0.00019 0.00019 2.03307 A2 2.12710 -0.00006 0.00000 -0.00033 -0.00033 2.12677 A3 2.07673 0.00000 0.00000 -0.00014 -0.00014 2.07660 A4 2.18662 0.00006 0.00000 0.00026 0.00026 2.18689 A5 1.91522 0.00000 0.00000 0.00010 0.00010 1.91532 A6 1.91608 0.00001 0.00000 0.00064 0.00064 1.91672 A7 1.96652 -0.00015 0.00000 -0.00105 -0.00105 1.96547 A8 1.88835 -0.00001 0.00000 -0.00024 -0.00024 1.88811 A9 1.91311 -0.00002 0.00000 -0.00019 -0.00019 1.91292 A10 1.96645 0.00008 0.00000 0.00049 0.00049 1.96694 A11 2.01970 0.00001 0.00000 0.00009 0.00009 2.01978 A12 2.18666 -0.00001 0.00000 -0.00009 -0.00009 2.18657 A13 2.12320 0.00000 0.00000 -0.00004 -0.00004 2.12316 A14 2.12710 0.00000 0.00000 0.00004 0.00004 2.12714 D1 -3.13650 0.00000 0.00000 -0.00244 -0.00244 -3.13895 D2 -0.00675 0.00000 0.00000 0.00213 0.00213 -0.00462 D3 -3.13440 0.00019 0.00000 0.00388 0.00388 -3.13052 D4 -0.06666 0.00001 0.00000 -0.00065 -0.00065 -0.06731 D5 -2.10719 0.00000 0.00000 -0.00132 -0.00132 -2.10850 D6 2.07024 0.00001 0.00000 -0.00126 -0.00126 2.06899 D7 -1.02053 0.00002 0.00000 0.00218 0.00218 -1.01835 D8 1.00308 -0.00001 0.00000 0.00187 0.00187 1.00495 D9 3.14099 0.00004 0.00000 0.00211 0.00211 3.14311 D10 1.05808 0.00001 0.00000 -0.00002 -0.00002 1.05805 D11 -2.07002 -0.00001 0.00000 -0.00027 -0.00027 -2.07029 D12 -0.01245 0.00000 0.00000 0.00026 0.00026 -0.01219 D13 3.13451 -0.00001 0.00000 0.00014 0.00014 3.13466 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.003882 0.001800 NO RMS Displacement 0.001028 0.001200 YES Predicted change in Energy=-5.306387D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H10|PCUSER|11-Feb-2011|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,B3,2,A2,3,D1,0|H,4,B4,1,A3,2,D2,0|C,4,B5,1,A4,2,D3,0|H,6 ,B6,4,A5,1,D4,0|H,6,B7,4,A6,1,D5,0|C,6,B8,4,A7,1,D6,0|H,9,B9,6,A8,4,D7 ,0|H,9,B10,6,A9,4,D8,0|C,9,B11,6,A10,4,D9,0|H,12,B12,9,A11,6,D10,0|C,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=1.08685284|B2=1.08851583|B3=1.33350571|B4=1.09187558|B5=1.50426258|B 6=1.09796228|B7=1.09970929|B8=1.54801173|B9=1.09971158|B10=1.09795826| B11=1.50425417|B12=1.09187117|B13=1.33350942|B14=1.08851526|B15=1.0868 5363|A1=116.47526465|A2=121.87383983|A3=118.98806446|A4=125.28435627|A 5=109.7339368|A6=109.78309136|A7=112.67308921|A8=108.19476468|A9=109.6 1326552|A10=112.66936088|A11=115.72002069|A12=125.28622884|A13=121.650 47929|A14=121.87389348|D1=-179.70843596|D2=-0.38678453|D3=-179.5880685 |D4=-3.81909735|D5=-120.73290818|D6=118.61616608|D7=-58.47186338|D8=57 .4723894|D9=179.96569663|D10=60.62330249|D11=-118.60336535|D12=-0.7131 8794|D13=179.59436526||Version=IA32W-G03RevE.01|State=1-A|HF=-234.6117 104|RMSD=2.465e-009|RMSF=1.001e-005|ZeroPoint=0.142507|Thermal=0.14985 3|Dipole=0.0000416,-0.0000301,-0.0000353|DipoleDeriv=0.0170911,0.00355 55,-0.1016,-0.0042863,-0.300819,-0.0027922,-0.1356368,-0.0309139,-0.03 67659,0.0307173,-0.0057556,-0.0042347,0.0079777,0.1453718,0.0121159,-0 .0273089,-0.0074064,-0.1345963,-0.070717,-0.0005429,0.0467072,-0.00056 13,0.125959,-0.0024182,0.0952617,0.0026783,-0.0014307,0.1132438,-0.035 2035,-0.0676962,-0.0415826,-0.1886946,-0.0811708,0.0967084,0.026162,0. 2851568,-0.1052163,0.0027992,0.0774636,-0.0005113,0.1073931,0.018717,0 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COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 0 days 0 hours 20 minutes 48.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 11 11:53:09 2011.