Entering Link 1 = C:\G03W\l1.exe PID= 3628. 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 18-Feb-2009 ****************************************** %chk=anti_2_opt_b3lyp_g31g_freq %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------ # freq b3lyp/6-31g 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=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//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; ------------------------------- Anti 2 Opt B3LYP 631g Frequency ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 2 B8 1 A7 3 D6 0 H 3 B9 2 A8 1 D7 0 H 3 B10 2 A9 1 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 5 B13 4 A12 3 D11 0 H 6 B14 5 A13 4 D12 0 H 6 B15 5 A14 4 D13 0 Variables: B1 1.33824 B2 1.50703 B3 1.55508 B4 1.50703 B5 1.33824 B6 1.08596 B7 1.08782 B8 1.09169 B9 1.0986 B10 1.10035 B11 1.0986 B12 1.10035 B13 1.09169 B14 1.08596 B15 1.08782 A1 125.22118 A2 112.66296 A3 112.66296 A4 125.22118 A5 121.99825 A6 121.70871 A7 119.20011 A8 109.8533 A9 109.91731 A10 109.45031 A11 108.07012 A12 115.57574 A13 121.99825 A14 121.70871 D1 -118.95252 D2 180. D3 118.95252 D4 179.63686 D5 -0.59869 D6 -179.34294 D7 3.35206 D8 120.46268 D9 -57.46881 D10 58.36162 D11 -60.41162 D12 -179.63686 D13 0.59869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.3382 calculate D2E/DX2 analytically ! ! B2 1.507 calculate D2E/DX2 analytically ! ! B3 1.5551 calculate D2E/DX2 analytically ! ! B4 1.507 calculate D2E/DX2 analytically ! ! B5 1.3382 calculate D2E/DX2 analytically ! ! B6 1.086 calculate D2E/DX2 analytically ! ! B7 1.0878 calculate D2E/DX2 analytically ! ! B8 1.0917 calculate D2E/DX2 analytically ! ! B9 1.0986 calculate D2E/DX2 analytically ! ! B10 1.1003 calculate D2E/DX2 analytically ! ! B11 1.0986 calculate D2E/DX2 analytically ! ! B12 1.1003 calculate D2E/DX2 analytically ! ! B13 1.0917 calculate D2E/DX2 analytically ! ! B14 1.086 calculate D2E/DX2 analytically ! ! B15 1.0878 calculate D2E/DX2 analytically ! ! A1 125.2212 calculate D2E/DX2 analytically ! ! A2 112.663 calculate D2E/DX2 analytically ! ! A3 112.663 calculate D2E/DX2 analytically ! ! A4 125.2212 calculate D2E/DX2 analytically ! ! A5 121.9983 calculate D2E/DX2 analytically ! ! A6 121.7087 calculate D2E/DX2 analytically ! ! A7 119.2001 calculate D2E/DX2 analytically ! ! A8 109.8533 calculate D2E/DX2 analytically ! ! A9 109.9173 calculate D2E/DX2 analytically ! ! A10 109.4503 calculate D2E/DX2 analytically ! ! A11 108.0701 calculate D2E/DX2 analytically ! ! A12 115.5757 calculate D2E/DX2 analytically ! ! A13 121.9983 calculate D2E/DX2 analytically ! ! A14 121.7087 calculate D2E/DX2 analytically ! ! D1 -118.9525 calculate D2E/DX2 analytically ! ! D2 180.0 calculate D2E/DX2 analytically ! ! D3 118.9525 calculate D2E/DX2 analytically ! ! D4 179.6369 calculate D2E/DX2 analytically ! ! D5 -0.5987 calculate D2E/DX2 analytically ! ! D6 -179.3429 calculate D2E/DX2 analytically ! ! D7 3.3521 calculate D2E/DX2 analytically ! ! D8 120.4627 calculate D2E/DX2 analytically ! ! D9 -57.4688 calculate D2E/DX2 analytically ! ! D10 58.3616 calculate D2E/DX2 analytically ! ! D11 -60.4116 calculate D2E/DX2 analytically ! ! D12 -179.6369 calculate D2E/DX2 analytically ! ! D13 0.5987 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 6 0 0.000000 0.000000 1.338239 3 6 0 1.231141 0.000000 2.207395 4 6 0 1.319999 -1.255666 3.120463 5 6 0 2.551140 -1.255666 3.989619 6 6 0 2.551140 -1.255666 5.327858 7 1 0 -0.920945 -0.005837 -0.575443 8 1 0 0.925392 0.009670 -0.571759 9 1 0 -0.952896 -0.010928 1.870832 10 1 0 2.130861 0.060419 1.579877 11 1 0 1.234879 0.891725 2.852051 12 1 0 0.420278 -1.316084 3.747981 13 1 0 1.316261 -2.147391 2.475807 14 1 0 3.504036 -1.244738 3.457026 15 1 0 3.472085 -1.249829 5.903301 16 1 0 1.625748 -1.265336 5.899617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338239 0.000000 3 C 2.527509 1.507030 0.000000 4 C 3.613362 2.548611 1.555084 0.000000 5 C 4.899191 3.887779 2.548611 1.507030 0.000000 6 C 6.039129 4.899191 3.613362 2.527509 1.338239 7 H 1.085960 2.123759 3.517910 4.499291 5.870029 8 H 1.087820 2.122389 2.795939 3.922919 5.005028 9 H 2.099558 1.091690 2.209845 2.876978 4.279825 10 H 2.653344 2.145370 1.098602 2.182426 2.777691 11 H 3.233310 2.147494 1.100350 2.165774 2.763674 12 H 3.994505 2.777691 2.182426 1.098602 2.145370 13 H 3.531777 2.763674 2.165774 1.100350 2.147494 14 H 5.077270 4.279825 2.876978 2.209845 1.091690 15 H 6.961782 5.870029 4.499291 3.517910 2.123759 16 H 6.248969 5.005028 3.922919 2.795939 2.122389 6 7 8 9 10 6 C 0.000000 7 H 6.961782 0.000000 8 H 6.248969 1.846406 0.000000 9 H 5.077270 2.446489 3.081338 0.000000 10 H 3.994505 3.736752 2.466834 3.098275 0.000000 11 H 3.531777 4.147398 3.549124 2.562018 1.764166 12 H 2.653344 4.712496 4.546748 2.666970 3.085697 13 H 3.233310 4.347582 3.754111 3.174830 2.518072 14 H 2.099558 6.113603 4.945104 4.889023 2.666970 15 H 1.085960 7.925929 7.070954 6.113603 4.712496 16 H 1.087820 7.070954 6.632861 4.945104 4.546748 11 12 13 14 15 11 H 0.000000 12 H 2.518072 0.000000 13 H 3.063399 1.764166 0.000000 14 H 3.174830 3.098275 2.562018 0.000000 15 H 4.347582 3.736752 4.147398 2.446489 0.000000 16 H 3.754111 2.466834 3.549124 3.081338 1.846406 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.275570 0.627833 -2.663929 2 6 0 -1.275570 0.627833 -1.325690 3 6 0 -0.044429 0.627833 -0.456534 4 6 0 0.044429 -0.627833 0.456534 5 6 0 1.275570 -0.627833 1.325690 6 6 0 1.275570 -0.627833 2.663929 7 1 0 -2.196515 0.621996 -3.239372 8 1 0 -0.350178 0.637503 -3.235688 9 1 0 -2.228466 0.616905 -0.793097 10 1 0 0.855292 0.688251 -1.084052 11 1 0 -0.040691 1.519558 0.188122 12 1 0 -0.855292 -0.688251 1.084052 13 1 0 0.040691 -1.519558 -0.188122 14 1 0 2.228466 -0.616905 0.793097 15 1 0 2.196515 -0.621996 3.239372 16 1 0 0.350178 -0.637503 3.235688 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2399465 1.3268535 1.3064289 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9890510212 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (AU) (AG) (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) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (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= 5709135. 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) = -234.559707360 A.U. after 13 cycles Convg = 0.4001D-08 -V/T = 2.0061 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. FoFDir/FoFCou used for L=0 through L=1. 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= 4652438. 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. 12 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= 1.66D-15 Conv= 1.00D-12. Inverted reduced A of dimension 151 with in-core refinement. Isotropic polarizability for W= 0.000000 62.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (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) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18545 -10.18543 -10.18324 -10.18313 -10.17254 Alpha occ. eigenvalues -- -10.17254 -0.81138 -0.77190 -0.71271 -0.63350 Alpha occ. eigenvalues -- -0.55831 -0.54956 -0.47716 -0.46114 -0.44235 Alpha occ. eigenvalues -- -0.40367 -0.40281 -0.38153 -0.35139 -0.33861 Alpha occ. eigenvalues -- -0.33006 -0.26065 -0.24745 Alpha virt. eigenvalues -- 0.01858 0.02593 0.10952 0.11307 0.12769 Alpha virt. eigenvalues -- 0.14646 0.15073 0.15751 0.18697 0.18725 Alpha virt. eigenvalues -- 0.19158 0.20515 0.24126 0.29714 0.31287 Alpha virt. eigenvalues -- 0.37518 0.37799 0.51109 0.53632 0.54647 Alpha virt. eigenvalues -- 0.55112 0.56894 0.59163 0.62534 0.62984 Alpha virt. eigenvalues -- 0.66093 0.67262 0.70884 0.71132 0.71903 Alpha virt. eigenvalues -- 0.76234 0.79245 0.81434 0.85461 0.87026 Alpha virt. eigenvalues -- 0.90295 0.90679 0.94140 0.95223 0.96375 Alpha virt. eigenvalues -- 0.96967 0.99073 1.00340 1.03535 1.14080 Alpha virt. eigenvalues -- 1.22033 1.23453 1.36514 1.37161 1.41466 Alpha virt. eigenvalues -- 1.61986 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999807 0.648030 -0.038242 -0.001137 -0.000073 0.000000 2 C 0.648030 4.860168 0.346913 -0.043330 0.004848 -0.000073 3 C -0.038242 0.346913 5.139173 0.303292 -0.043330 -0.001137 4 C -0.001137 -0.043330 0.303292 5.139173 0.346913 -0.038242 5 C -0.000073 0.004848 -0.043330 0.346913 4.860168 0.648030 6 C 0.000000 -0.000073 -0.001137 -0.038242 0.648030 4.999807 7 H 0.365957 -0.026316 0.004763 -0.000107 0.000002 0.000000 8 H 0.374869 -0.040185 -0.011373 0.000189 -0.000004 0.000000 9 H -0.045482 0.370688 -0.053865 -0.002148 0.000061 0.000001 10 H -0.005174 -0.044662 0.374514 -0.041859 -0.001578 0.000087 11 H 0.000834 -0.036571 0.366622 -0.046773 0.000641 0.001670 12 H 0.000087 -0.001578 -0.041859 0.374514 -0.044662 -0.005174 13 H 0.001670 0.000641 -0.046773 0.366622 -0.036571 0.000834 14 H 0.000001 0.000061 -0.002148 -0.053865 0.370688 -0.045482 15 H 0.000000 0.000002 -0.000107 0.004763 -0.026316 0.365957 16 H 0.000000 -0.000004 0.000189 -0.011373 -0.040185 0.374869 7 8 9 10 11 12 1 C 0.365957 0.374869 -0.045482 -0.005174 0.000834 0.000087 2 C -0.026316 -0.040185 0.370688 -0.044662 -0.036571 -0.001578 3 C 0.004763 -0.011373 -0.053865 0.374514 0.366622 -0.041859 4 C -0.000107 0.000189 -0.002148 -0.041859 -0.046773 0.374514 5 C 0.000002 -0.000004 0.000061 -0.001578 0.000641 -0.044662 6 C 0.000000 0.000000 0.000001 0.000087 0.001670 -0.005174 7 H 0.581269 -0.041575 -0.007381 0.000114 -0.000208 0.000008 8 H -0.041575 0.585063 0.005560 0.006149 0.000182 0.000015 9 H -0.007381 0.005560 0.609035 0.005021 -0.002129 0.003893 10 H 0.000114 0.006149 0.005021 0.608833 -0.036580 0.005273 11 H -0.000208 0.000182 -0.002129 -0.036580 0.606978 -0.004788 12 H 0.000008 0.000015 0.003893 0.005273 -0.004788 0.608833 13 H -0.000053 0.000070 -0.000237 -0.004788 0.006208 -0.036580 14 H 0.000000 -0.000001 0.000004 0.003893 -0.000237 0.005021 15 H 0.000000 0.000000 0.000000 0.000008 -0.000053 0.000114 16 H 0.000000 0.000000 -0.000001 0.000015 0.000070 0.006149 13 14 15 16 1 C 0.001670 0.000001 0.000000 0.000000 2 C 0.000641 0.000061 0.000002 -0.000004 3 C -0.046773 -0.002148 -0.000107 0.000189 4 C 0.366622 -0.053865 0.004763 -0.011373 5 C -0.036571 0.370688 -0.026316 -0.040185 6 C 0.000834 -0.045482 0.365957 0.374869 7 H -0.000053 0.000000 0.000000 0.000000 8 H 0.000070 -0.000001 0.000000 0.000000 9 H -0.000237 0.000004 0.000000 -0.000001 10 H -0.004788 0.003893 0.000008 0.000015 11 H 0.006208 -0.000237 -0.000053 0.000070 12 H -0.036580 0.005021 0.000114 0.006149 13 H 0.606978 -0.002129 -0.000208 0.000182 14 H -0.002129 0.609035 -0.007381 0.005560 15 H -0.000208 -0.007381 0.581269 -0.041575 16 H 0.000182 0.005560 -0.041575 0.585063 Mulliken atomic charges: 1 1 C -0.301147 2 C -0.038631 3 C -0.296632 4 C -0.296632 5 C -0.038631 6 C -0.301147 7 H 0.123526 8 H 0.121039 9 H 0.116980 10 H 0.130732 11 H 0.144133 12 H 0.130732 13 H 0.144133 14 H 0.116980 15 H 0.123526 16 H 0.121039 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.056582 2 C 0.078348 3 C -0.021766 4 C -0.021766 5 C 0.078348 6 C -0.056582 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.121354 2 C 0.064187 3 C 0.085310 4 C 0.085310 5 C 0.064187 6 C -0.121354 7 H 0.019612 8 H 0.025774 9 H -0.006330 10 H -0.032702 11 H -0.034496 12 H -0.032702 13 H -0.034496 14 H -0.006330 15 H 0.019612 16 H 0.025774 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.075968 2 C 0.057857 3 C 0.018111 4 C 0.018111 5 C 0.057857 6 C -0.075968 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 931.4659 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4361 YY= -41.2122 ZZ= -37.6890 XY= 0.0747 XZ= -0.8997 YZ= 0.4816 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0097 YY= -2.7664 ZZ= 0.7567 XY= 0.0747 XZ= -0.8997 YZ= 0.4816 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= -313.3895 YYYY= -158.4086 ZZZZ= -765.7998 XXXY= 56.7320 XXXZ= -184.1915 YYYX= 68.8410 YYYZ= 123.8612 ZZZX= -187.9875 ZZZY= 103.3274 XXYY= -87.2837 XXZZ= -175.3395 YYZZ= -176.1368 XXYZ= 34.1171 YYXZ= -76.0039 ZZXY= 20.1289 N-N= 2.109890510212D+02 E-N=-9.647176081234D+02 KE= 2.331490999048D+02 Symmetry AG KE= 1.181514226260D+02 Symmetry AU KE= 1.149976772788D+02 Exact polarizability: 59.362 -1.839 35.035 10.500 -4.610 92.734 Approx polarizability: 75.540 -0.514 44.554 4.013 -1.281 130.139 Full mass-weighted force constant matrix: Low frequencies --- -20.0650 -0.0014 -0.0011 -0.0010 6.0625 12.0650 Low frequencies --- 70.5431 81.5207 117.8010 Diagonal vibrational polarizability: 1.1056501 5.1352871 1.0141895 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 -- 70.5431 81.5207 117.7907 Red. masses -- 2.6214 2.7305 2.4514 Frc consts -- 0.0077 0.0107 0.0200 IR Inten -- 0.0113 0.1173 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.21 -0.01 0.17 -0.05 -0.06 0.06 -0.13 0.07 2 6 -0.01 -0.11 -0.01 -0.03 -0.02 -0.05 0.00 0.12 0.07 3 6 -0.03 -0.12 0.02 -0.15 0.07 0.11 -0.03 0.09 0.12 4 6 -0.03 -0.12 0.02 -0.15 0.07 0.11 0.03 -0.09 -0.12 5 6 -0.01 -0.11 -0.01 -0.03 -0.02 -0.05 0.00 -0.12 -0.07 6 6 0.03 0.21 -0.01 0.17 -0.05 -0.06 -0.06 0.13 -0.07 7 1 0.05 0.24 -0.04 0.26 -0.14 -0.20 0.09 -0.14 0.03 8 1 0.05 0.46 0.02 0.26 0.00 0.09 0.09 -0.31 0.12 9 1 -0.02 -0.34 -0.04 -0.11 -0.07 -0.19 -0.03 0.29 0.03 10 1 -0.01 -0.09 0.05 -0.08 0.14 0.21 -0.02 0.27 0.16 11 1 -0.06 -0.13 0.04 -0.28 0.07 0.11 -0.13 -0.04 0.28 12 1 -0.01 -0.09 0.05 -0.08 0.14 0.21 0.02 -0.27 -0.16 13 1 -0.06 -0.13 0.04 -0.28 0.07 0.11 0.13 0.04 -0.28 14 1 -0.02 -0.34 -0.04 -0.11 -0.07 -0.19 0.03 -0.29 -0.03 15 1 0.05 0.24 -0.04 0.26 -0.14 -0.20 -0.09 0.14 -0.03 16 1 0.05 0.46 0.02 0.26 0.00 0.09 -0.09 0.31 -0.12 4 5 6 AU AG AG Frequencies -- 224.5625 355.3254 403.1995 Red. masses -- 1.7893 2.5525 1.9825 Frc consts -- 0.0532 0.1899 0.1899 IR Inten -- 0.1814 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.01 0.08 -0.02 0.15 0.09 0.01 0.05 2 6 -0.02 0.11 0.00 0.08 -0.08 0.13 -0.14 -0.01 0.05 3 6 -0.04 -0.14 0.01 0.10 -0.01 0.02 -0.07 -0.06 -0.05 4 6 -0.04 -0.14 0.01 -0.10 0.01 -0.02 0.07 0.06 0.05 5 6 -0.02 0.11 0.00 -0.08 0.08 -0.13 0.14 0.01 -0.05 6 6 0.05 0.03 -0.01 -0.08 0.02 -0.15 -0.09 -0.01 -0.05 7 1 0.09 0.28 -0.07 0.09 -0.23 0.13 0.23 0.17 -0.18 8 1 0.09 -0.30 0.05 0.09 0.23 0.17 0.23 -0.11 0.28 9 1 -0.05 0.44 -0.05 0.11 -0.35 0.18 -0.17 0.13 -0.01 10 1 -0.04 -0.21 0.00 0.08 -0.16 -0.03 -0.18 -0.17 -0.22 11 1 0.07 -0.15 0.03 0.25 0.01 -0.02 0.10 0.02 -0.16 12 1 -0.04 -0.21 0.00 -0.08 0.16 0.03 0.18 0.17 0.22 13 1 0.07 -0.15 0.03 -0.25 -0.01 0.02 -0.10 -0.02 0.16 14 1 -0.05 0.44 -0.05 -0.11 0.35 -0.18 0.17 -0.13 0.01 15 1 0.09 0.28 -0.07 -0.09 0.23 -0.13 -0.23 -0.17 0.18 16 1 0.09 -0.30 0.05 -0.09 -0.23 -0.17 -0.23 0.11 -0.28 7 8 9 AU AG AU Frequencies -- 471.8244 632.4035 679.6310 Red. masses -- 1.9520 1.5434 1.4695 Frc consts -- 0.2560 0.3637 0.3999 IR Inten -- 2.6890 0.0000 25.2439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 -0.07 -0.01 -0.02 -0.04 0.00 -0.02 -0.02 2 6 0.11 0.00 -0.07 -0.06 0.12 -0.03 0.01 0.13 -0.01 3 6 -0.01 -0.02 0.12 0.00 0.05 -0.02 -0.02 -0.05 0.03 4 6 -0.01 -0.02 0.12 0.00 -0.05 0.02 -0.02 -0.05 0.03 5 6 0.11 0.00 -0.07 0.06 -0.12 0.03 0.01 0.13 -0.01 6 6 -0.07 0.01 -0.07 0.01 0.02 0.04 0.00 -0.02 -0.02 7 1 -0.22 0.10 0.15 0.04 -0.49 -0.11 -0.02 -0.50 0.02 8 1 -0.21 -0.09 -0.30 0.03 0.31 0.02 -0.03 0.31 -0.06 9 1 0.11 0.10 -0.07 -0.07 -0.21 -0.05 -0.01 -0.19 -0.04 10 1 0.12 0.11 0.31 -0.06 -0.08 -0.12 -0.01 -0.20 0.02 11 1 -0.22 -0.06 0.18 0.21 0.04 -0.01 0.19 -0.09 0.07 12 1 0.12 0.11 0.31 0.06 0.08 0.12 -0.01 -0.20 0.02 13 1 -0.22 -0.06 0.18 -0.21 -0.04 0.01 0.19 -0.09 0.07 14 1 0.11 0.10 -0.07 0.07 0.21 0.05 -0.01 -0.19 -0.04 15 1 -0.22 0.10 0.15 -0.04 0.49 0.11 -0.02 -0.50 0.02 16 1 -0.21 -0.09 -0.30 -0.03 -0.31 -0.02 -0.03 0.31 -0.06 10 11 12 AU AU AG Frequencies -- 806.4782 947.5308 956.8188 Red. masses -- 1.2237 2.3194 1.5534 Frc consts -- 0.4689 1.2269 0.8379 IR Inten -- 5.0047 0.3877 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.09 0.00 0.09 0.07 0.02 0.02 2 6 -0.01 0.04 0.01 0.11 0.01 0.03 0.04 0.02 0.01 3 6 0.02 -0.04 -0.07 -0.15 -0.01 -0.11 -0.11 -0.07 0.03 4 6 0.02 -0.04 -0.07 -0.15 -0.01 -0.11 0.11 0.07 -0.03 5 6 -0.01 0.04 0.01 0.11 0.01 0.03 -0.04 -0.02 -0.01 6 6 0.00 0.00 0.02 0.09 0.00 0.09 -0.07 -0.02 -0.02 7 1 0.04 -0.10 -0.04 -0.16 -0.02 0.49 -0.16 -0.16 0.39 8 1 0.04 0.03 0.10 -0.14 0.01 -0.26 -0.15 -0.04 -0.33 9 1 0.03 -0.02 0.08 0.05 0.00 -0.07 -0.08 -0.01 -0.21 10 1 0.06 0.45 0.04 -0.16 -0.02 -0.12 -0.21 -0.13 -0.13 11 1 -0.30 -0.29 0.27 -0.15 0.01 -0.13 0.06 -0.02 -0.04 12 1 0.06 0.45 0.04 -0.16 -0.02 -0.12 0.21 0.13 0.13 13 1 -0.30 -0.29 0.27 -0.15 0.01 -0.13 -0.06 0.02 0.04 14 1 0.03 -0.02 0.08 0.05 0.00 -0.07 0.08 0.01 0.21 15 1 0.04 -0.10 -0.04 -0.16 -0.02 0.49 0.16 0.16 -0.39 16 1 0.04 0.03 0.10 -0.14 0.01 -0.26 0.15 0.04 0.33 13 14 15 AG AU AG Frequencies -- 976.0442 977.9512 1016.8126 Red. masses -- 1.3196 1.3385 1.8195 Frc consts -- 0.7407 0.7542 1.1083 IR Inten -- 0.0000 103.2282 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 0.00 0.00 0.12 0.00 -0.02 0.01 -0.05 2 6 0.00 0.02 0.00 0.00 -0.03 0.00 -0.05 -0.03 -0.01 3 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.05 0.00 0.16 4 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.05 0.00 -0.16 5 6 0.00 -0.02 0.00 0.00 -0.03 0.00 0.05 0.03 0.01 6 6 -0.01 0.11 0.00 0.00 0.12 0.00 0.02 -0.01 0.05 7 1 -0.03 0.47 0.05 0.00 -0.46 0.00 0.00 0.15 -0.09 8 1 -0.03 0.49 -0.06 0.00 -0.52 0.00 -0.02 -0.28 -0.06 9 1 -0.03 0.03 -0.06 0.00 -0.04 0.00 -0.13 -0.24 -0.14 10 1 -0.05 -0.05 -0.04 0.00 -0.01 0.00 -0.04 -0.22 0.00 11 1 0.09 0.01 0.02 0.00 0.02 -0.02 0.42 -0.02 0.18 12 1 0.05 0.05 0.04 0.00 -0.01 0.00 0.04 0.22 0.00 13 1 -0.09 -0.01 -0.02 0.00 0.02 -0.02 -0.42 0.02 -0.18 14 1 0.03 -0.03 0.06 0.00 -0.04 0.00 0.13 0.24 0.14 15 1 0.03 -0.47 -0.05 0.00 -0.46 0.00 0.00 -0.15 0.09 16 1 0.03 -0.49 0.06 0.00 -0.52 0.00 0.02 0.28 0.06 16 17 18 AG AU AG Frequencies -- 1035.5837 1047.4511 1057.1916 Red. masses -- 2.3844 1.1054 1.4064 Frc consts -- 1.5066 0.7146 0.9261 IR Inten -- 0.0000 19.9699 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.02 0.01 -0.02 0.00 0.00 0.03 -0.01 2 6 0.01 -0.03 0.01 -0.01 0.06 0.00 -0.01 -0.10 0.00 3 6 -0.01 0.23 -0.09 0.00 0.00 0.01 0.02 0.07 0.03 4 6 0.01 -0.23 0.09 0.00 0.00 0.01 -0.02 -0.07 -0.03 5 6 -0.01 0.03 -0.01 -0.01 0.06 0.00 0.01 0.10 0.00 6 6 -0.04 -0.01 -0.02 0.01 -0.02 0.00 0.00 -0.03 0.01 7 1 -0.06 0.23 0.17 -0.02 0.27 0.04 -0.01 -0.22 0.01 8 1 -0.05 -0.28 -0.12 -0.02 -0.29 -0.05 -0.02 0.22 -0.04 9 1 -0.02 -0.23 -0.06 -0.03 -0.56 -0.05 -0.05 0.58 -0.06 10 1 -0.13 0.13 -0.28 -0.03 0.04 -0.04 -0.03 -0.07 -0.06 11 1 0.15 0.23 -0.11 0.08 -0.04 0.06 0.15 0.07 0.02 12 1 0.13 -0.13 0.28 -0.03 0.04 -0.04 0.03 0.07 0.06 13 1 -0.15 -0.23 0.11 0.08 -0.04 0.06 -0.15 -0.07 -0.02 14 1 0.02 0.23 0.06 -0.03 -0.56 -0.05 0.05 -0.58 0.06 15 1 0.06 -0.23 -0.17 -0.02 0.27 0.04 0.01 0.22 -0.01 16 1 0.05 0.28 0.12 -0.02 -0.29 -0.05 0.02 -0.22 0.04 19 20 21 AU AG AU Frequencies -- 1089.1223 1221.5891 1265.8588 Red. masses -- 1.3320 2.1162 1.4068 Frc consts -- 0.9309 1.8607 1.3281 IR Inten -- 9.9972 0.0000 1.2161 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.01 -0.08 0.00 -0.02 0.05 0.00 0.02 2 6 0.08 0.03 -0.01 0.15 0.00 -0.01 -0.09 0.03 0.00 3 6 -0.06 -0.01 -0.03 -0.14 0.02 0.06 0.07 -0.04 -0.01 4 6 -0.06 -0.01 -0.03 0.14 -0.02 -0.06 0.07 -0.04 -0.01 5 6 0.08 0.03 -0.01 -0.15 0.00 0.01 -0.09 0.03 0.00 6 6 -0.05 0.00 0.01 0.08 0.00 0.02 0.05 0.00 0.02 7 1 0.10 0.03 -0.21 0.10 0.01 -0.28 -0.06 -0.03 0.18 8 1 0.11 -0.05 0.28 0.11 -0.01 0.26 -0.05 0.02 -0.13 9 1 0.24 -0.14 0.27 0.25 0.00 0.18 -0.11 -0.05 -0.03 10 1 0.13 -0.19 0.21 -0.27 -0.20 -0.17 0.28 -0.07 0.29 11 1 -0.18 0.12 -0.20 0.13 0.13 -0.10 -0.32 0.19 -0.32 12 1 0.13 -0.19 0.21 0.27 0.20 0.17 0.28 -0.07 0.29 13 1 -0.18 0.12 -0.20 -0.13 -0.13 0.10 -0.32 0.19 -0.32 14 1 0.24 -0.14 0.27 -0.25 0.00 -0.18 -0.11 -0.05 -0.03 15 1 0.10 0.03 -0.21 -0.10 -0.01 0.28 -0.06 -0.03 0.18 16 1 0.11 -0.05 0.28 -0.11 0.01 -0.26 -0.05 0.02 -0.13 22 23 24 AU AG AG Frequencies -- 1322.7269 1334.5076 1359.6865 Red. masses -- 1.2773 1.1036 1.2563 Frc consts -- 1.3166 1.1580 1.3685 IR Inten -- 1.3319 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.01 0.00 0.03 0.05 0.00 -0.05 2 6 0.04 0.03 0.00 -0.01 0.01 -0.02 -0.06 0.00 0.02 3 6 0.03 -0.06 0.06 -0.01 0.03 0.05 -0.02 0.01 0.03 4 6 0.03 -0.06 0.06 0.01 -0.03 -0.05 0.02 -0.01 -0.03 5 6 0.04 0.03 0.00 0.01 -0.01 0.02 0.06 0.00 -0.02 6 6 -0.03 0.00 0.00 0.01 0.00 -0.03 -0.05 0.00 0.05 7 1 0.03 -0.04 -0.09 -0.03 -0.01 0.07 0.01 0.00 0.00 8 1 0.02 0.03 0.08 0.02 0.00 0.09 -0.09 0.00 -0.29 9 1 -0.06 -0.02 -0.17 -0.09 -0.03 -0.15 0.23 0.00 0.55 10 1 -0.27 0.24 -0.33 0.17 -0.26 0.27 0.01 -0.10 0.06 11 1 -0.23 0.22 -0.32 -0.18 0.33 -0.37 -0.05 0.12 -0.12 12 1 -0.27 0.24 -0.33 -0.17 0.26 -0.27 -0.01 0.10 -0.06 13 1 -0.23 0.22 -0.32 0.18 -0.33 0.37 0.05 -0.12 0.12 14 1 -0.06 -0.02 -0.17 0.09 0.03 0.15 -0.23 0.00 -0.55 15 1 0.03 -0.04 -0.09 0.03 0.01 -0.07 -0.01 0.00 0.00 16 1 0.02 0.03 0.08 -0.02 0.00 -0.09 0.09 0.00 0.29 25 26 27 AU AG AG Frequencies -- 1362.5040 1390.4050 1494.5066 Red. masses -- 1.2234 1.3255 1.1764 Frc consts -- 1.3381 1.5098 1.5481 IR Inten -- 1.4638 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.06 -0.01 0.00 -0.01 0.01 0.00 -0.02 2 6 -0.04 0.00 0.03 0.01 0.01 0.01 -0.03 0.00 -0.08 3 6 0.00 -0.01 0.03 0.08 -0.05 0.07 0.00 -0.01 0.02 4 6 0.00 -0.01 0.03 -0.08 0.05 -0.07 0.00 0.01 -0.02 5 6 -0.04 0.00 0.03 -0.01 -0.01 -0.01 0.03 0.00 0.08 6 6 0.05 0.00 -0.06 0.01 0.00 0.01 -0.01 0.00 0.02 7 1 0.03 -0.01 -0.06 0.04 -0.02 -0.08 -0.25 0.00 0.41 8 1 -0.09 0.01 -0.30 -0.03 0.02 -0.05 0.23 0.00 0.35 9 1 0.23 0.00 0.54 -0.03 0.01 -0.05 0.11 0.01 0.16 10 1 -0.13 0.06 -0.14 -0.23 0.36 -0.34 -0.02 0.15 -0.02 11 1 -0.04 0.04 -0.05 -0.16 0.23 -0.30 0.14 0.03 -0.03 12 1 -0.13 0.06 -0.14 0.23 -0.36 0.34 0.02 -0.15 0.02 13 1 -0.04 0.04 -0.05 0.16 -0.23 0.30 -0.14 -0.03 0.03 14 1 0.23 0.00 0.54 0.03 -0.01 0.05 -0.11 -0.01 -0.16 15 1 0.03 -0.01 -0.06 -0.04 0.02 0.08 0.25 0.00 -0.41 16 1 -0.09 0.01 -0.30 0.03 -0.02 0.05 -0.23 0.00 -0.35 28 29 30 AU AG AU Frequencies -- 1498.3117 1527.8075 1540.5762 Red. masses -- 1.1827 1.1007 1.1016 Frc consts -- 1.5643 1.5138 1.5404 IR Inten -- 2.3956 0.0000 8.5362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.03 0.00 0.07 0.01 0.00 0.02 0.00 -0.01 0.01 3 6 0.00 0.01 -0.03 -0.05 -0.03 -0.02 -0.05 -0.04 -0.01 4 6 0.00 0.01 -0.03 0.05 0.03 0.02 -0.05 -0.04 -0.01 5 6 0.03 0.00 0.07 -0.01 0.00 -0.02 0.00 -0.01 0.01 6 6 -0.01 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.25 0.00 -0.42 0.06 0.00 -0.10 0.03 0.00 -0.05 8 1 -0.24 0.00 -0.36 -0.06 0.01 -0.08 -0.03 0.01 -0.05 9 1 -0.11 0.00 -0.18 -0.02 0.01 -0.03 0.00 0.02 0.00 10 1 0.05 -0.09 0.05 0.14 0.38 0.27 0.12 0.42 0.24 11 1 -0.09 -0.03 0.02 0.43 0.11 -0.19 0.43 0.13 -0.21 12 1 0.05 -0.09 0.05 -0.14 -0.38 -0.27 0.12 0.42 0.24 13 1 -0.09 -0.03 0.02 -0.43 -0.11 0.19 0.43 0.13 -0.21 14 1 -0.11 0.00 -0.18 0.02 -0.01 0.03 0.00 0.02 0.00 15 1 0.25 0.00 -0.42 -0.06 0.00 0.10 0.03 0.00 -0.05 16 1 -0.24 0.00 -0.36 0.06 -0.01 0.08 -0.03 0.01 -0.05 31 32 33 AG AU AG Frequencies -- 1725.1796 1728.6819 3017.0381 Red. masses -- 4.3605 4.4350 1.0599 Frc consts -- 7.6463 7.8086 5.6843 IR Inten -- 0.0000 19.5197 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.26 -0.01 0.00 -0.26 0.00 0.00 0.00 2 6 -0.05 0.00 -0.29 0.05 0.00 0.29 0.00 0.00 0.00 3 6 0.01 0.00 0.03 -0.02 0.00 -0.05 -0.02 -0.04 -0.01 4 6 -0.01 0.00 -0.03 -0.02 0.00 -0.05 0.02 0.04 0.01 5 6 0.05 0.00 0.29 0.05 0.00 0.29 0.00 0.00 0.00 6 6 -0.01 0.00 -0.26 -0.01 0.00 -0.26 0.00 0.00 0.00 7 1 0.30 0.01 -0.14 -0.29 -0.01 0.13 0.00 0.00 0.00 8 1 -0.31 0.00 -0.20 0.31 0.00 0.19 -0.01 0.00 0.00 9 1 0.24 0.00 0.15 -0.24 0.00 -0.16 0.01 0.00 -0.01 10 1 -0.06 0.01 -0.08 0.08 -0.03 0.10 0.27 0.00 -0.20 11 1 0.09 -0.03 0.07 -0.07 0.01 -0.04 -0.01 0.49 0.37 12 1 0.06 -0.01 0.08 0.08 -0.03 0.10 -0.27 0.00 0.20 13 1 -0.09 0.03 -0.07 -0.07 0.01 -0.04 0.01 -0.49 -0.37 14 1 -0.24 0.00 -0.15 -0.24 0.00 -0.16 -0.01 0.00 0.01 15 1 -0.30 -0.01 0.14 -0.29 -0.01 0.13 0.00 0.00 0.00 16 1 0.31 0.00 0.20 0.31 0.00 0.19 0.01 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3027.1523 3057.3579 3080.2135 Red. masses -- 1.0598 1.0967 1.1016 Frc consts -- 5.7219 6.0398 6.1577 IR Inten -- 59.1731 0.0000 36.8657 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.03 0.04 0.01 -0.04 0.02 0.04 -0.04 0.02 0.05 4 6 0.03 0.04 0.01 0.04 -0.02 -0.04 -0.04 0.02 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 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 0.00 0.00 0.01 0.00 0.00 8 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 9 1 0.01 0.00 0.00 -0.05 0.00 0.03 -0.11 0.00 0.07 10 1 -0.32 -0.01 0.23 0.51 0.03 -0.35 0.47 0.03 -0.33 11 1 0.01 -0.47 -0.35 -0.01 -0.27 -0.19 -0.01 -0.32 -0.22 12 1 -0.32 -0.01 0.23 -0.51 -0.03 0.35 0.47 0.03 -0.33 13 1 0.01 -0.47 -0.35 0.01 0.27 0.19 -0.01 -0.32 -0.22 14 1 0.01 0.00 0.00 0.05 0.00 -0.03 -0.11 0.00 0.07 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 37 38 39 AG AU AU Frequencies -- 3138.3426 3139.5940 3158.7951 Red. masses -- 1.0822 1.0821 1.0692 Frc consts -- 6.2802 6.2846 6.2856 IR Inten -- 0.0000 59.6873 13.6878 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.05 2 6 -0.05 0.00 0.03 -0.05 0.00 0.03 -0.01 0.00 0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.05 0.00 -0.03 -0.05 0.00 0.03 -0.01 0.00 0.01 6 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 -0.05 7 1 -0.16 0.00 -0.10 -0.16 0.00 -0.10 0.34 0.00 0.20 8 1 0.10 0.00 -0.05 0.09 0.00 -0.05 -0.47 0.00 0.28 9 1 0.58 0.01 -0.33 0.57 0.01 -0.32 0.17 0.00 -0.09 10 1 0.04 0.00 -0.02 0.09 0.01 -0.06 0.01 0.00 -0.01 11 1 0.00 -0.03 -0.02 0.00 -0.05 -0.04 0.00 -0.01 -0.01 12 1 -0.04 0.00 0.02 0.09 0.01 -0.06 0.01 0.00 -0.01 13 1 0.00 0.03 0.02 0.00 -0.05 -0.04 0.00 -0.01 -0.01 14 1 -0.58 -0.01 0.33 0.57 0.01 -0.32 0.17 0.00 -0.09 15 1 0.16 0.00 0.10 -0.16 0.00 -0.10 0.34 0.00 0.20 16 1 -0.10 0.00 0.05 0.09 0.00 -0.05 -0.47 0.00 0.28 40 41 42 AG AG AU Frequencies -- 3159.0151 3243.5444 3243.5900 Red. masses -- 1.0692 1.1140 1.1140 Frc consts -- 6.2868 6.9049 6.9053 IR Inten -- 0.0000 0.0000 56.5216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.05 -0.07 0.00 -0.01 0.07 0.00 0.01 2 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 6 6 0.01 0.00 -0.05 0.07 0.00 0.01 0.07 0.00 0.01 7 1 -0.34 0.00 -0.20 0.47 0.00 0.30 -0.47 0.00 -0.30 8 1 0.47 0.00 -0.28 0.36 0.00 -0.23 -0.36 0.00 0.23 9 1 -0.17 0.00 0.09 0.07 0.00 -0.04 -0.07 0.00 0.04 10 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 11 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 13 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 14 1 0.17 0.00 -0.09 -0.07 0.00 0.04 -0.07 0.00 0.04 15 1 0.34 0.00 0.20 -0.47 0.00 -0.30 -0.47 0.00 -0.30 16 1 -0.47 0.00 0.28 -0.36 0.00 0.23 -0.36 0.00 0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 111.129751360.166171381.43083 X 0.48157 0.87222 0.08560 Y -0.25844 0.04800 0.96483 Z 0.83744 -0.48676 0.24853 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.77939 0.06368 0.06270 Rotational constants (GHZ): 16.23995 1.32685 1.30643 Zero-point vibrational energy 376732.6 (Joules/Mol) 90.04125 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.50 117.29 169.47 323.09 511.23 (Kelvin) 580.11 678.85 909.89 977.84 1160.34 1363.28 1376.65 1404.31 1407.05 1462.96 1489.97 1507.05 1521.06 1567.00 1757.59 1821.29 1903.11 1920.06 1956.28 1960.34 2000.48 2150.26 2155.73 2198.17 2216.54 2482.15 2487.18 4340.84 4355.39 4398.85 4431.73 4515.37 4517.17 4544.80 4545.11 4666.73 4666.80 Zero-point correction= 0.143490 (Hartree/Particle) Thermal correction to Energy= 0.150776 Thermal correction to Enthalpy= 0.151720 Thermal correction to Gibbs Free Energy= 0.111893 Sum of electronic and zero-point Energies= -234.416217 Sum of electronic and thermal Energies= -234.408932 Sum of electronic and thermal Enthalpies= -234.407988 Sum of electronic and thermal Free Energies= -234.447814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.613 25.078 83.822 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.837 Vibrational 92.836 19.117 17.856 Vibration 1 0.598 1.968 4.138 Vibration 2 0.600 1.962 3.854 Vibration 3 0.608 1.935 3.136 Vibration 4 0.649 1.804 1.922 Vibration 5 0.731 1.564 1.142 Vibration 6 0.769 1.463 0.951 Vibration 7 0.829 1.313 0.732 Q Log10(Q) Ln(Q) Total Bot 0.341096D-51 -51.467124 -118.507432 Total V=0 0.341581D+15 14.533493 33.464605 Vib (Bot) 0.713439D-64 -64.146643 -147.703104 Vib (Bot) 1 0.292343D+01 0.465892 1.072756 Vib (Bot) 2 0.252567D+01 0.402377 0.926507 Vib (Bot) 3 0.173580D+01 0.239500 0.551469 Vib (Bot) 4 0.879141D+00 -0.055941 -0.128810 Vib (Bot) 5 0.517437D+00 -0.286142 -0.658867 Vib (Bot) 6 0.441017D+00 -0.355544 -0.818671 Vib (Bot) 7 0.356944D+00 -0.447400 -1.030177 Vib (V=0) 0.714454D+02 1.853974 4.268933 Vib (V=0) 1 0.346588D+01 0.539813 1.242966 Vib (V=0) 2 0.307469D+01 0.487801 1.123204 Vib (V=0) 3 0.230638D+01 0.362931 0.835679 Vib (V=0) 4 0.151138D+01 0.179374 0.413023 Vib (V=0) 5 0.121954D+01 0.086197 0.198476 Vib (V=0) 6 0.116671D+01 0.066961 0.154184 Vib (V=0) 7 0.111434D+01 0.047016 0.108259 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.163577D+06 5.213722 12.005039 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020469 -0.000024176 0.000061840 2 6 -0.000141301 -0.000019293 -0.000130084 3 6 0.000197781 0.000101258 0.000109252 4 6 -0.000197781 -0.000101258 -0.000109252 5 6 0.000141301 0.000019293 0.000130084 6 6 -0.000020469 0.000024176 -0.000061840 7 1 -0.000002086 0.000004353 -0.000024790 8 1 -0.000015866 0.000014385 -0.000036278 9 1 0.000034586 0.000000890 0.000048693 10 1 -0.000054210 -0.000028160 0.000011089 11 1 -0.000025514 -0.000032387 -0.000017007 12 1 0.000054210 0.000028160 -0.000011089 13 1 0.000025514 0.000032387 0.000017007 14 1 -0.000034586 -0.000000890 -0.000048693 15 1 0.000002086 -0.000004353 0.000024790 16 1 0.000015866 -0.000014385 0.000036278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197781 RMS 0.000069288 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000001( 1) 3 C 2 0.000132( 2) 1 -0.000132( 16) 4 C 3 -0.000001( 3) 2 0.000078( 17) 1 0.000044( 30) 0 5 C 4 0.000132( 4) 3 -0.000137( 18) 2 -0.000072( 31) 0 6 C 5 -0.000001( 5) 4 0.000033( 19) 3 0.000015( 32) 0 7 H 1 0.000015( 6) 2 0.000041( 20) 3 0.000008( 33) 0 8 H 1 0.000006( 7) 2 0.000080( 21) 3 -0.000025( 34) 0 9 H 2 -0.000006( 8) 1 0.000123( 22) 3 -0.000001( 35) 0 10 H 3 -0.000052( 9) 2 -0.000044( 23) 1 -0.000050( 36) 0 11 H 3 -0.000036( 10) 2 -0.000040( 24) 1 0.000033( 37) 0 12 H 4 -0.000052( 11) 3 -0.000019( 25) 2 -0.000063( 38) 0 13 H 4 -0.000036( 12) 3 -0.000008( 26) 2 0.000051( 39) 0 14 H 5 -0.000006( 13) 4 -0.000122( 27) 3 -0.000002( 40) 0 15 H 6 0.000015( 14) 5 0.000041( 28) 4 -0.000008( 41) 0 16 H 6 0.000006( 15) 5 0.000080( 29) 4 0.000025( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000136885 RMS 0.000060938 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 --- 0.00362 0.00589 0.00823 0.03033 0.03248 Eigenvalues --- 0.08084 0.08140 0.11961 0.12263 0.12779 Eigenvalues --- 0.13257 0.13865 0.14551 0.14706 0.15532 Eigenvalues --- 0.16297 0.21221 0.21713 0.25690 0.28176 Eigenvalues --- 0.31199 0.31710 0.32138 0.32252 0.32615 Eigenvalues --- 0.33460 0.34580 0.34713 0.35910 0.36032 Eigenvalues --- 0.36194 0.36883 0.37502 0.37513 0.37698 Eigenvalues --- 0.40930 0.42335 0.43234 0.44893 0.47599 Eigenvalues --- 0.65345 0.66335 Angle between quadratic step and forces= 65.26 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.52890 0.00000 0.00000 -0.00004 -0.00004 2.52887 B2 2.84787 0.00013 0.00000 0.00063 0.00063 2.84850 B3 2.93868 0.00000 0.00000 0.00000 0.00000 2.93869 B4 2.84787 0.00013 0.00000 0.00057 0.00057 2.84845 B5 2.52890 0.00000 0.00000 -0.00007 -0.00007 2.52883 B6 2.05217 0.00001 0.00000 0.00007 0.00007 2.05224 B7 2.05568 0.00001 0.00000 0.00000 0.00000 2.05569 B8 2.06299 -0.00001 0.00000 -0.00007 -0.00007 2.06292 B9 2.07606 -0.00005 0.00000 -0.00016 -0.00016 2.07589 B10 2.07936 -0.00004 0.00000 -0.00016 -0.00016 2.07920 B11 2.07606 -0.00005 0.00000 -0.00020 -0.00020 2.07586 B12 2.07936 -0.00004 0.00000 -0.00016 -0.00016 2.07920 B13 2.06299 -0.00001 0.00000 -0.00002 -0.00002 2.06298 B14 2.05217 0.00001 0.00000 0.00006 0.00006 2.05223 B15 2.05568 0.00001 0.00000 0.00001 0.00001 2.05569 A1 2.18552 -0.00013 0.00000 -0.00084 -0.00084 2.18468 A2 1.96634 0.00008 0.00000 0.00035 0.00035 1.96668 A3 1.96634 -0.00014 0.00000 -0.00085 -0.00085 1.96549 A4 2.18552 0.00003 0.00000 0.00037 0.00037 2.18589 A5 2.12927 0.00004 0.00000 0.00013 0.00013 2.12940 A6 2.12422 0.00008 0.00000 0.00024 0.00024 2.12445 A7 2.08043 0.00012 0.00000 0.00086 0.00086 2.08129 A8 1.91730 -0.00004 0.00000 -0.00053 -0.00053 1.91677 A9 1.91842 -0.00004 0.00000 0.00004 0.00004 1.91846 A10 1.91027 -0.00002 0.00000 0.00029 0.00029 1.91056 A11 1.88618 -0.00001 0.00000 0.00017 0.00017 1.88635 A12 2.01718 -0.00012 0.00000 -0.00076 -0.00076 2.01642 A13 2.12927 0.00004 0.00000 0.00004 0.00004 2.12931 A14 2.12422 0.00008 0.00000 0.00032 0.00032 2.12453 D1 -2.07611 0.00004 0.00000 0.00158 0.00158 -2.07454 D2 3.14159 -0.00007 0.00000 -0.00380 -0.00380 3.13779 D3 2.07611 0.00002 0.00000 0.00035 0.00035 2.07646 D4 3.13525 0.00001 0.00000 -0.00018 -0.00018 3.13508 D5 -0.01045 -0.00003 0.00000 -0.00065 -0.00065 -0.01109 D6 -3.13012 0.00000 0.00000 0.00040 0.00040 -3.12973 D7 0.05850 -0.00005 0.00000 0.00106 0.00106 0.05956 D8 2.10247 0.00003 0.00000 0.00120 0.00120 2.10367 D9 -1.00302 -0.00006 0.00000 -0.00400 -0.00400 -1.00702 D10 1.01860 0.00005 0.00000 -0.00309 -0.00309 1.01551 D11 -1.05438 0.00000 0.00000 0.00045 0.00045 -1.05393 D12 -3.13525 -0.00001 0.00000 0.00003 0.00003 -3.13523 D13 0.01045 0.00003 0.00000 0.00039 0.00039 0.01084 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.004004 0.001800 NO RMS Displacement 0.001097 0.001200 YES Predicted change in Energy=-5.875534D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G|C6H10|PCUSER|18-Feb-2009|1||# freq b3ly p/6-31g geom=connectivity||Anti 2 Opt B3LYP 631g Frequency||0,1|C|C,1, B1|C,2,B2,1,A1|C,3,B3,2,A2,1,D1,0|C,4,B4,3,A3,2,D2,0|C,5,B5,4,A4,3,D3, 0|H,1,B6,2,A5,3,D4,0|H,1,B7,2,A6,3,D5,0|H,2,B8,1,A7,3,D6,0|H,3,B9,2,A8 ,1,D7,0|H,3,B10,2,A9,1,D8,0|H,4,B11,3,A10,2,D9,0|H,4,B12,3,A11,2,D10,0 |H,5,B13,4,A12,3,D11,0|H,6,B14,5,A13,4,D12,0|H,6,B15,5,A14,4,D13,0||B1 =1.33823862|B2=1.50703025|B3=1.55508396|B4=1.50703025|B5=1.33823862|B6 =1.08595976|B7=1.08781985|B8=1.09168981|B9=1.09860176|B10=1.10034994|B 11=1.09860176|B12=1.10034994|B13=1.09168981|B14=1.08595976|B15=1.08781 985|A1=125.22118038|A2=112.66296242|A3=112.66296242|A4=125.22118038|A5 =121.99825003|A6=121.7087142|A7=119.20010545|A8=109.85329863|A9=109.91 731113|A10=109.45030743|A11=108.07012026|A12=115.57573565|A13=121.9982 5003|A14=121.7087142|D1=-118.95252108|D2=180.|D3=118.95252108|D4=179.6 3685741|D5=-0.59868811|D6=-179.34294353|D7=3.35205861|D8=120.46267811| D9=-57.46881111|D10=58.36162156|D11=-60.4116165|D12=-179.63685741|D13= 0.59868811||Version=IA32W-G03RevE.01|State=1-AG|HF=-234.5597074|RMSD=4 .001e-009|RMSF=6.929e-005|ZeroPoint=0.1434899|Thermal=0.1507756|Dipole =0.,0.,0.|DipoleDeriv=0.0942208,0.0292411,-0.0843218,0.0032754,-0.3425 39,0.0025578,-0.0613983,0.0126562,-0.1157448,0.2287733,-0.034946,0.152 9943,0.0486765,-0.2017665,0.0787044,-0.008513,0.0153337,0.1655552,0.04 20743,0.0169052,-0.1085691,-0.0252444,0.1689118,0.0035136,-0.0594647,0 .0392076,0.044943,0.0420743,0.0169052,-0.1085692,-0.0252444,0.1689118, 0.0035137,-0.0594647,0.0392076,0.044943,0.2287734,-0.034946,0.1529943, 0.0486765,-0.2017665,0.0787045,-0.008513,0.0153337,0.1655552,0.0942208 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Job cpu time: 0 days 0 hours 5 minutes 41.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 18 14:03:01 2009.