Entering Link 1 = C:\G03W\l1.exe PID= 2280. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 10-Dec-2009 ****************************************** %chk=C:\g03W\Scratch\15HexadieneFreq4.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------- # freq rb3lyp/6-31g(d) geom=connectivity ---------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------- 1,5 Hexadiene Freq 4 -------------------- 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 1 B4 2 A3 3 D2 0 C 5 B5 1 A4 2 D3 0 H 2 B6 1 A5 6 D4 0 H 2 B7 1 A6 6 D5 0 H 1 B8 6 A7 5 D6 0 H 1 B9 6 A8 5 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 5 B12 1 A11 6 D10 0 H 5 B13 1 A12 6 D11 0 H 6 B14 5 A13 1 D12 0 H 3 B15 2 A14 1 D13 0 Variables: B1 1.54809 B2 1.50406 B3 1.3335 B4 2.52168 B5 1.3335 B6 1.09974 B7 1.09797 B8 1.09797 B9 1.09974 B10 1.0885 B11 1.08682 B12 1.08682 B13 1.0885 B14 1.09189 B15 1.09189 A1 112.68681 A2 125.30855 A3 122.61392 A4 29.12627 A5 108.20412 A6 109.60979 A7 109.7432 A8 109.76804 A9 121.66774 A10 121.85482 A11 150.98003 A12 92.54306 A13 118.95008 A14 115.73761 D1 -118.67426 D2 -153.28906 D3 -73.94735 D4 -58.44159 D5 57.47861 D6 -3.77221 D7 -120.6589 D8 -0.6622 D9 179.62253 D10 0.66093 D11 -179.43584 D12 179.26229 D13 60.60912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.5481 calculate D2E/DX2 analytically ! ! B2 1.5041 calculate D2E/DX2 analytically ! ! B3 1.3335 calculate D2E/DX2 analytically ! ! B4 2.5217 calculate D2E/DX2 analytically ! ! B5 1.3335 calculate D2E/DX2 analytically ! ! B6 1.0997 calculate D2E/DX2 analytically ! ! B7 1.098 calculate D2E/DX2 analytically ! ! B8 1.098 calculate D2E/DX2 analytically ! ! B9 1.0997 calculate D2E/DX2 analytically ! ! B10 1.0885 calculate D2E/DX2 analytically ! ! B11 1.0868 calculate D2E/DX2 analytically ! ! B12 1.0868 calculate D2E/DX2 analytically ! ! B13 1.0885 calculate D2E/DX2 analytically ! ! B14 1.0919 calculate D2E/DX2 analytically ! ! B15 1.0919 calculate D2E/DX2 analytically ! ! A1 112.6868 calculate D2E/DX2 analytically ! ! A2 125.3085 calculate D2E/DX2 analytically ! ! A3 122.6139 calculate D2E/DX2 analytically ! ! A4 29.1263 calculate D2E/DX2 analytically ! ! A5 108.2041 calculate D2E/DX2 analytically ! ! A6 109.6098 calculate D2E/DX2 analytically ! ! A7 109.7432 calculate D2E/DX2 analytically ! ! A8 109.768 calculate D2E/DX2 analytically ! ! A9 121.6677 calculate D2E/DX2 analytically ! ! A10 121.8548 calculate D2E/DX2 analytically ! ! A11 150.98 calculate D2E/DX2 analytically ! ! A12 92.5431 calculate D2E/DX2 analytically ! ! A13 118.9501 calculate D2E/DX2 analytically ! ! A14 115.7376 calculate D2E/DX2 analytically ! ! D1 -118.6743 calculate D2E/DX2 analytically ! ! D2 -153.2891 calculate D2E/DX2 analytically ! ! D3 -73.9473 calculate D2E/DX2 analytically ! ! D4 -58.4416 calculate D2E/DX2 analytically ! ! D5 57.4786 calculate D2E/DX2 analytically ! ! D6 -3.7722 calculate D2E/DX2 analytically ! ! D7 -120.6589 calculate D2E/DX2 analytically ! ! D8 -0.6622 calculate D2E/DX2 analytically ! ! D9 179.6225 calculate D2E/DX2 analytically ! ! D10 0.6609 calculate D2E/DX2 analytically ! ! D11 -179.4358 calculate D2E/DX2 analytically ! ! D12 179.2623 calculate D2E/DX2 analytically ! ! D13 60.6091 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 1.548090 3 6 0 1.387690 0.000000 2.128198 4 6 0 1.897399 -0.954746 2.907215 5 6 0 -1.897399 0.954746 -1.359125 6 6 0 -1.387690 0.000000 -0.580108 7 1 0 -0.546759 0.890191 1.891651 8 1 0 -0.556047 -0.872100 1.916582 9 1 0 0.556047 0.872100 -0.368492 10 1 0 0.546759 -0.890191 -0.343561 11 1 0 1.315646 -1.828509 3.195183 12 1 0 2.912463 -0.900231 3.291724 13 1 0 -2.912463 0.900231 -1.743634 14 1 0 -1.315646 1.828509 -1.647093 15 1 0 -2.011330 -0.856972 -0.317635 16 1 0 2.011330 0.856972 1.865725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548090 0.000000 3 C 2.540652 1.504064 0.000000 4 C 3.600495 2.521682 1.333496 0.000000 5 C 2.521682 3.600495 4.885158 6.020657 0.000000 6 C 1.504064 2.540652 3.877842 4.885158 1.333496 7 H 2.160956 1.099736 2.142542 3.226308 3.520787 8 H 2.177850 1.097967 2.140900 2.647183 3.983321 9 H 1.097967 2.177850 2.772300 3.983321 2.647183 10 H 1.099736 2.160956 2.758478 3.520787 3.226308 11 H 3.909420 2.790571 2.118276 1.088496 6.229919 12 H 4.486458 3.511854 2.118760 1.086819 6.943062 13 H 3.511854 4.486458 5.856007 6.943062 1.086819 14 H 2.790571 3.909420 4.990420 6.229919 1.088496 15 H 2.209240 2.874157 4.274323 5.068272 2.092846 16 H 2.874157 2.209240 1.091888 2.092846 5.068272 6 7 8 9 10 6 C 0.000000 7 H 2.758478 0.000000 8 H 2.772300 1.762491 0.000000 9 H 2.140900 2.514906 3.082295 0.000000 10 H 2.142542 3.059691 2.514906 1.762491 0.000000 11 H 4.990420 3.543879 2.460239 4.535423 3.740901 12 H 5.856007 4.139086 3.731269 4.700110 4.337275 13 H 2.118760 4.337275 4.700110 3.731269 4.139086 14 H 2.118276 3.740901 4.535423 2.460239 3.543879 15 H 1.091888 3.174664 2.666421 3.095755 2.558436 16 H 4.274323 2.558436 3.095755 2.666421 3.174664 11 12 13 14 15 11 H 0.000000 12 H 1.849553 0.000000 13 H 7.050875 7.907355 0.000000 14 H 6.614009 7.050875 1.849553 0.000000 15 H 4.934830 6.105168 2.435832 3.076238 0.000000 16 H 3.076238 2.435832 6.105168 4.934830 4.887377 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.774045 2 6 0 0.000000 0.000000 0.774045 3 6 0 1.387690 0.000000 1.354153 4 6 0 1.897399 -0.954746 2.133170 5 6 0 -1.897399 0.954746 -2.133170 6 6 0 -1.387690 0.000000 -1.354153 7 1 0 -0.546759 0.890191 1.117606 8 1 0 -0.556047 -0.872100 1.142537 9 1 0 0.556047 0.872100 -1.142537 10 1 0 0.546759 -0.890191 -1.117606 11 1 0 1.315646 -1.828509 2.421138 12 1 0 2.912463 -0.900231 2.517679 13 1 0 -2.912463 0.900231 -2.517679 14 1 0 -1.315646 1.828509 -2.421138 15 1 0 -2.011330 -0.856972 -1.091680 16 1 0 2.011330 0.856972 1.091680 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2902353 1.3344099 1.3139532 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4804100115 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611718028 A.U. after 13 cycles Convg = 0.2481D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 27 IRICut= 27 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 27 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 21 vectors were produced by pass 5. 5 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.81D-15 Conv= 1.00D-12. Inverted reduced A of dimension 163 with in-core refinement. Isotropic polarizability for W= 0.000000 63.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18736 -10.18722 -10.18698 -10.18694 -10.17615 Alpha occ. eigenvalues -- -10.17615 -0.80865 -0.76795 -0.70916 -0.63054 Alpha occ. eigenvalues -- -0.55581 -0.54727 -0.47482 -0.45812 -0.43919 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38024 -0.35060 -0.33825 Alpha occ. eigenvalues -- -0.32904 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01999 0.02737 0.10999 0.11371 0.12808 Alpha virt. eigenvalues -- 0.14705 0.15080 0.15791 0.18786 0.18832 Alpha virt. eigenvalues -- 0.19135 0.20594 0.24365 0.29689 0.31245 Alpha virt. eigenvalues -- 0.37524 0.37742 0.48791 0.51652 0.53040 Alpha virt. eigenvalues -- 0.53180 0.54841 0.58050 0.60567 0.60763 Alpha virt. eigenvalues -- 0.65086 0.66982 0.67846 0.68782 0.70390 Alpha virt. eigenvalues -- 0.74657 0.76275 0.79369 0.83498 0.84896 Alpha virt. eigenvalues -- 0.86698 0.87552 0.90037 0.90125 0.93155 Alpha virt. eigenvalues -- 0.93336 0.95929 0.96568 0.99387 1.10449 Alpha virt. eigenvalues -- 1.17499 1.18903 1.30462 1.30955 1.33666 Alpha virt. eigenvalues -- 1.37829 1.47374 1.48770 1.60928 1.62180 Alpha virt. eigenvalues -- 1.67712 1.71127 1.75435 1.85567 1.90198 Alpha virt. eigenvalues -- 1.91166 1.94115 1.98915 1.99923 2.01716 Alpha virt. eigenvalues -- 2.08912 2.13619 2.20160 2.23354 2.25402 Alpha virt. eigenvalues -- 2.34886 2.35739 2.41842 2.46359 2.51959 Alpha virt. eigenvalues -- 2.59873 2.61701 2.78487 2.78808 2.85137 Alpha virt. eigenvalues -- 2.93651 4.10562 4.12830 4.18611 4.32141 Alpha virt. eigenvalues -- 4.39382 4.51483 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054547 0.351898 -0.040972 -0.001577 -0.032353 0.388387 2 C 0.351898 5.054547 0.388387 -0.032353 -0.001577 -0.040972 3 C -0.040972 0.388387 4.770179 0.685018 -0.000046 0.003956 4 C -0.001577 -0.032353 0.685018 5.007080 -0.000001 -0.000046 5 C -0.032353 -0.001577 -0.000046 -0.000001 5.007080 0.685018 6 C 0.388387 -0.040972 0.003956 -0.000046 0.685018 4.770179 7 H -0.043975 0.363130 -0.032411 0.000805 0.001642 0.000493 8 H -0.038457 0.367802 -0.037939 -0.006769 0.000083 -0.002061 9 H 0.367802 -0.038457 -0.002061 0.000083 -0.006769 -0.037939 10 H 0.363130 -0.043975 0.000493 0.001642 0.000805 -0.032411 11 H 0.000191 -0.012402 -0.035271 0.368723 0.000000 -0.000008 12 H -0.000103 0.004905 -0.024682 0.365370 0.000000 0.000002 13 H 0.004905 -0.000103 0.000002 0.000000 0.365370 -0.024682 14 H -0.012402 0.000191 -0.000008 0.000000 0.368723 -0.035271 15 H -0.056904 -0.002110 0.000030 0.000000 -0.047502 0.367097 16 H -0.002110 -0.056904 0.367097 -0.047502 0.000000 0.000030 7 8 9 10 11 12 1 C -0.043975 -0.038457 0.367802 0.363130 0.000191 -0.000103 2 C 0.363130 0.367802 -0.038457 -0.043975 -0.012402 0.004905 3 C -0.032411 -0.037939 -0.002061 0.000493 -0.035271 -0.024682 4 C 0.000805 -0.006769 0.000083 0.001642 0.368723 0.365370 5 C 0.001642 0.000083 -0.006769 0.000805 0.000000 0.000000 6 C 0.000493 -0.002061 -0.037939 -0.032411 -0.000008 0.000002 7 H 0.596229 -0.035512 -0.004588 0.006295 0.000154 -0.000208 8 H -0.035512 0.597683 0.005350 -0.004588 0.007084 0.000054 9 H -0.004588 0.005350 0.597683 -0.035512 0.000019 0.000005 10 H 0.006295 -0.004588 -0.035512 0.596229 0.000065 -0.000050 11 H 0.000154 0.007084 0.000019 0.000065 0.574891 -0.043779 12 H -0.000208 0.000054 0.000005 -0.000050 -0.043779 0.568459 13 H -0.000050 0.000005 0.000054 -0.000208 0.000000 0.000000 14 H 0.000065 0.000019 0.007084 0.000154 0.000000 0.000000 15 H -0.000168 0.004040 0.005400 -0.001953 0.000000 0.000000 16 H -0.001953 0.005400 0.004040 -0.000168 0.006123 -0.008215 13 14 15 16 1 C 0.004905 -0.012402 -0.056904 -0.002110 2 C -0.000103 0.000191 -0.002110 -0.056904 3 C 0.000002 -0.000008 0.000030 0.367097 4 C 0.000000 0.000000 0.000000 -0.047502 5 C 0.365370 0.368723 -0.047502 0.000000 6 C -0.024682 -0.035271 0.367097 0.000030 7 H -0.000050 0.000065 -0.000168 -0.001953 8 H 0.000005 0.000019 0.004040 0.005400 9 H 0.000054 0.007084 0.005400 0.004040 10 H -0.000208 0.000154 -0.001953 -0.000168 11 H 0.000000 0.000000 0.000000 0.006123 12 H 0.000000 0.000000 0.000000 -0.008215 13 H 0.568459 -0.043779 -0.008215 0.000000 14 H -0.043779 0.574891 0.006123 0.000000 15 H -0.008215 0.006123 0.610207 0.000006 16 H 0.000000 0.000000 0.000006 0.610207 Mulliken atomic charges: 1 1 C -0.302007 2 C -0.302007 3 C -0.041775 4 C -0.340474 5 C -0.340474 6 C -0.041775 7 H 0.150052 8 H 0.137804 9 H 0.137804 10 H 0.150052 11 H 0.134210 12 H 0.138241 13 H 0.138241 14 H 0.134210 15 H 0.123948 16 H 0.123948 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014150 2 C -0.014150 3 C 0.082173 4 C -0.068022 5 C -0.068022 6 C 0.082173 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 0.103972 2 C 0.103972 3 C 0.069794 4 C -0.106796 5 C -0.106796 6 C 0.069794 7 H -0.043812 8 H -0.041236 9 H -0.041236 10 H -0.043812 11 H 0.017955 12 H 0.013803 13 H 0.013803 14 H 0.017955 15 H -0.013679 16 H -0.013679 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018924 2 C 0.018924 3 C 0.056114 4 C -0.075038 5 C -0.075038 6 C 0.056114 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): = 926.4808 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.4218 YY= -36.9905 ZZ= -40.3044 XY= 1.2563 XZ= 0.4456 YZ= -1.4476 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8171 YY= 1.2484 ZZ= -2.0655 XY= 1.2563 XZ= 0.4456 YZ= -1.4476 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= -487.6930 YYYY= -150.2417 ZZZZ= -652.2715 XXXY= 75.7899 XXXZ= -207.5713 YYYX= 73.7959 YYYZ= 83.5558 ZZZX= -237.1131 ZZZY= 75.5842 XXYY= -112.7817 XXZZ= -172.1724 YYZZ= -117.9462 XXYZ= 25.5846 YYXZ= -76.1618 ZZXY= 14.4206 N-N= 2.114804100115D+02 E-N=-9.649275991618D+02 KE= 2.322235288790D+02 Symmetry AG KE= 1.176810712705D+02 Symmetry AU KE= 1.145424576085D+02 Exact polarizability: 67.261 -7.168 61.157 21.398 -20.582 61.458 Approx polarizability: 85.267 -10.526 94.631 22.033 -31.617 79.169 Full mass-weighted force constant matrix: Low frequencies --- -5.6211 -0.0008 -0.0007 -0.0005 10.5938 19.9804 Low frequencies --- 73.9684 79.8976 121.1016 Diagonal vibrational polarizability: 1.3018911 1.6253876 3.4322712 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 -- 73.9684 79.8976 121.0958 Red. masses -- 2.7469 2.6335 2.4704 Frc consts -- 0.0089 0.0099 0.0213 IR Inten -- 0.0266 0.1144 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.11 0.07 0.17 -0.02 -0.04 0.14 0.00 2 6 -0.04 0.07 0.11 0.07 0.17 -0.02 0.04 -0.14 0.00 3 6 -0.03 0.05 0.08 0.06 -0.04 0.00 0.07 -0.11 -0.05 4 6 0.07 -0.11 -0.18 -0.13 -0.13 0.02 0.04 0.04 0.15 5 6 0.07 -0.11 -0.18 -0.13 -0.13 0.02 -0.04 -0.04 -0.15 6 6 -0.03 0.05 0.08 0.06 -0.04 0.00 -0.07 0.11 0.05 7 1 -0.04 0.06 0.13 0.18 0.24 -0.02 -0.01 -0.25 0.19 8 1 -0.04 0.06 0.10 -0.05 0.24 -0.03 0.13 -0.25 -0.12 9 1 -0.04 0.06 0.10 -0.05 0.24 -0.03 -0.13 0.25 0.12 10 1 -0.04 0.06 0.13 0.18 0.24 -0.02 0.01 0.25 -0.19 11 1 0.14 -0.22 -0.37 -0.29 -0.02 0.01 0.02 0.11 0.33 12 1 0.09 -0.14 -0.22 -0.13 -0.31 0.05 0.04 0.10 0.14 13 1 0.09 -0.14 -0.22 -0.13 -0.31 0.05 -0.04 -0.10 -0.14 14 1 0.14 -0.22 -0.37 -0.29 -0.02 0.01 -0.02 -0.11 -0.33 15 1 -0.10 0.15 0.26 0.22 -0.15 0.01 -0.09 0.18 0.22 16 1 -0.10 0.15 0.26 0.22 -0.15 0.01 0.09 -0.18 -0.22 4 5 6 AU AG AG Frequencies -- 219.6480 348.7472 394.0417 Red. masses -- 1.7665 2.4915 1.9868 Frc consts -- 0.0502 0.1785 0.1818 IR Inten -- 0.1549 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.11 -0.10 -0.05 -0.02 -0.10 0.03 0.01 2 6 -0.07 0.04 0.11 0.10 0.05 0.02 0.10 -0.03 -0.01 3 6 0.01 -0.06 -0.09 0.10 -0.01 0.14 0.11 0.10 -0.03 4 6 0.05 0.02 -0.02 0.11 -0.05 0.10 -0.10 0.00 -0.03 5 6 0.05 0.02 -0.02 -0.11 0.05 -0.10 0.10 0.00 0.03 6 6 0.01 -0.06 -0.09 -0.10 0.01 -0.14 -0.11 -0.10 0.03 7 1 0.03 0.09 0.14 0.21 0.12 0.00 -0.04 -0.16 0.11 8 1 -0.10 0.08 0.17 0.02 0.14 0.12 0.30 -0.16 0.00 9 1 -0.10 0.08 0.17 -0.02 -0.14 -0.12 -0.30 0.16 0.00 10 1 0.03 0.09 0.14 -0.21 -0.12 0.00 0.04 0.16 -0.11 11 1 -0.01 0.15 0.28 0.20 -0.19 -0.11 -0.28 0.04 -0.27 12 1 0.14 -0.05 -0.26 0.04 0.05 0.27 -0.19 -0.18 0.22 13 1 0.14 -0.05 -0.26 -0.04 -0.05 -0.27 0.19 0.18 -0.22 14 1 -0.01 0.15 0.28 -0.20 0.19 0.11 0.28 -0.04 0.27 15 1 0.09 -0.21 -0.39 -0.05 -0.10 -0.40 -0.11 -0.13 -0.10 16 1 0.09 -0.21 -0.39 0.05 0.10 0.40 0.11 0.13 0.10 7 8 9 AU AG AU Frequencies -- 462.6630 625.8278 669.2686 Red. masses -- 1.9642 1.5568 1.4870 Frc consts -- 0.2477 0.3592 0.3924 IR Inten -- 2.9110 0.0000 19.8450 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.09 0.01 -0.01 -0.05 0.02 0.00 -0.06 2 6 0.03 -0.08 0.09 -0.01 0.01 0.05 0.02 0.00 -0.06 3 6 0.07 0.10 -0.04 0.02 0.07 0.12 -0.05 0.05 0.11 4 6 -0.09 0.02 -0.05 0.03 -0.03 0.01 0.02 -0.02 0.00 5 6 -0.09 0.02 -0.05 -0.03 0.03 -0.01 0.02 -0.02 0.00 6 6 0.07 0.10 -0.04 -0.02 -0.07 -0.12 -0.05 0.05 0.11 7 1 -0.14 -0.21 0.14 -0.19 -0.09 0.02 -0.17 -0.09 -0.13 8 1 0.26 -0.21 0.11 0.13 -0.10 0.01 0.07 -0.08 -0.18 9 1 0.26 -0.21 0.11 -0.13 0.10 -0.01 0.07 -0.08 -0.18 10 1 -0.14 -0.21 0.14 0.19 0.09 -0.02 -0.17 -0.09 -0.13 11 1 -0.33 0.15 -0.12 -0.13 0.15 0.24 -0.06 0.12 0.29 12 1 -0.10 -0.26 0.00 0.18 -0.33 -0.33 0.18 -0.21 -0.40 13 1 -0.10 -0.26 0.00 -0.18 0.33 0.33 0.18 -0.21 -0.40 14 1 -0.33 0.15 -0.12 0.13 -0.15 -0.24 -0.06 0.12 0.29 15 1 0.10 0.05 -0.12 -0.16 0.11 0.14 0.09 -0.13 -0.14 16 1 0.10 0.05 -0.12 0.16 -0.11 -0.14 0.09 -0.13 -0.14 10 11 12 AU AG AU Frequencies -- 789.0936 938.1951 938.2874 Red. masses -- 1.2184 1.3424 1.7806 Frc consts -- 0.4470 0.6962 0.9236 IR Inten -- 4.1258 0.0000 29.8728 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.00 0.02 0.00 -0.01 0.11 -0.01 0.04 2 6 0.02 -0.08 0.00 -0.02 0.00 0.01 0.11 -0.01 0.04 3 6 -0.01 0.03 0.03 0.00 0.02 0.03 -0.08 0.00 0.01 4 6 0.00 0.02 -0.01 0.05 -0.06 -0.09 -0.05 -0.03 -0.11 5 6 0.00 0.02 -0.01 -0.05 0.06 0.09 -0.05 -0.03 -0.11 6 6 -0.01 0.03 0.03 0.00 -0.02 -0.03 -0.08 0.00 0.01 7 1 0.25 0.21 -0.38 -0.02 0.00 -0.01 0.13 0.00 0.05 8 1 -0.22 0.22 0.34 -0.04 0.00 0.00 0.13 -0.01 0.07 9 1 -0.22 0.22 0.34 0.04 0.00 0.00 0.13 -0.01 0.07 10 1 0.25 0.21 -0.38 0.02 0.00 0.01 0.13 0.00 0.05 11 1 -0.09 0.06 -0.04 -0.19 0.25 0.35 0.04 0.08 0.41 12 1 0.02 -0.10 -0.05 -0.16 0.18 0.45 -0.14 0.47 0.07 13 1 0.02 -0.10 -0.05 0.16 -0.18 -0.45 -0.14 0.47 0.07 14 1 -0.09 0.06 -0.04 0.19 -0.25 -0.35 0.04 0.08 0.41 15 1 -0.05 0.03 -0.07 0.01 -0.01 0.02 0.00 -0.06 0.02 16 1 -0.05 0.03 -0.07 -0.01 0.01 -0.02 0.00 -0.06 0.02 13 14 15 AU AG AG Frequencies -- 939.9081 942.0312 1003.4658 Red. masses -- 1.5602 1.4312 1.8262 Frc consts -- 0.8121 0.7483 1.0834 IR Inten -- 44.2126 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.03 0.08 0.05 -0.05 0.12 -0.10 0.06 2 6 -0.08 0.00 -0.03 -0.08 -0.05 0.05 -0.12 0.10 -0.06 3 6 0.04 0.03 0.04 0.04 0.00 -0.01 0.07 0.00 -0.03 4 6 0.09 -0.06 -0.05 0.06 0.03 0.03 0.03 -0.02 0.04 5 6 0.09 -0.06 -0.05 -0.06 -0.03 -0.03 -0.03 0.02 -0.04 6 6 0.04 0.03 0.04 -0.04 0.00 0.01 -0.07 0.00 0.03 7 1 -0.10 0.00 -0.06 0.08 0.07 -0.01 -0.46 -0.09 -0.13 8 1 -0.10 0.01 -0.04 -0.29 0.06 0.01 0.11 -0.09 -0.16 9 1 -0.10 0.01 -0.04 0.29 -0.06 -0.01 -0.11 0.09 0.16 10 1 -0.10 0.00 -0.06 -0.08 -0.07 0.01 0.46 0.09 0.13 11 1 -0.25 0.26 0.24 -0.22 0.11 -0.29 0.11 -0.14 -0.16 12 1 -0.12 -0.02 0.49 0.03 -0.38 0.18 -0.03 0.01 0.22 13 1 -0.12 -0.02 0.49 -0.03 0.38 -0.18 0.03 -0.01 -0.22 14 1 -0.25 0.26 0.24 0.22 -0.11 0.29 -0.11 0.14 0.16 15 1 0.01 0.03 -0.03 0.17 -0.12 0.13 -0.23 0.12 0.05 16 1 0.01 0.03 -0.03 -0.17 0.12 -0.13 0.23 -0.12 -0.05 16 17 18 AG AU AG Frequencies -- 1034.4704 1035.4104 1042.1654 Red. masses -- 2.4835 1.0879 1.3354 Frc consts -- 1.5659 0.6872 0.8546 IR Inten -- 0.0000 19.6468 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.25 -0.01 0.00 0.00 0.04 -0.04 -0.05 2 6 0.04 -0.03 -0.25 -0.01 0.00 0.00 -0.04 0.04 0.05 3 6 0.01 0.01 0.02 -0.01 0.04 0.05 0.04 -0.04 -0.08 4 6 0.04 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 5 6 -0.04 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 6 6 -0.01 -0.01 -0.02 -0.01 0.04 0.05 -0.04 0.04 0.08 7 1 0.10 0.03 -0.30 -0.09 -0.02 -0.07 -0.12 -0.02 0.06 8 1 -0.14 0.05 -0.33 0.03 0.01 0.07 0.06 -0.05 0.00 9 1 0.14 -0.05 0.33 0.03 0.01 0.07 -0.06 0.05 0.00 10 1 -0.10 -0.03 0.30 -0.09 -0.02 -0.07 0.12 0.02 -0.06 11 1 -0.14 0.16 0.15 0.16 -0.19 -0.23 -0.08 0.13 0.25 12 1 0.09 -0.23 -0.11 -0.08 0.16 0.17 0.06 -0.08 -0.15 13 1 -0.09 0.23 0.11 -0.08 0.16 0.17 -0.06 0.08 0.15 14 1 0.14 -0.16 -0.15 0.16 -0.19 -0.23 0.08 -0.13 -0.25 15 1 0.08 -0.13 -0.17 0.25 -0.28 -0.40 0.15 -0.27 -0.50 16 1 -0.08 0.13 0.17 0.25 -0.28 -0.40 -0.15 0.27 0.50 19 20 21 AU AG AU Frequencies -- 1069.7120 1203.7194 1252.1178 Red. masses -- 1.3524 2.0989 1.4071 Frc consts -- 0.9118 1.7918 1.2997 IR Inten -- 9.3683 0.0000 0.6089 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.02 0.09 0.12 -0.01 0.04 0.06 0.02 2 6 0.07 0.00 0.02 -0.09 -0.12 0.01 0.04 0.06 0.02 3 6 -0.08 -0.03 0.03 0.12 0.08 0.00 -0.07 -0.06 -0.03 4 6 0.04 0.03 -0.01 -0.07 -0.03 -0.01 0.05 0.01 0.01 5 6 0.04 0.03 -0.01 0.07 0.03 0.01 0.05 0.01 0.01 6 6 -0.08 -0.03 0.03 -0.12 -0.08 0.00 -0.07 -0.06 -0.03 7 1 0.21 0.00 0.23 0.09 0.07 -0.17 -0.32 -0.02 -0.34 8 1 -0.11 -0.01 -0.28 -0.38 0.08 0.04 0.35 -0.04 0.26 9 1 -0.11 -0.01 -0.28 0.38 -0.08 -0.04 0.35 -0.04 0.26 10 1 0.21 0.00 0.23 -0.09 -0.07 0.17 -0.32 -0.02 -0.34 11 1 -0.17 0.10 -0.22 0.18 -0.13 0.16 -0.09 0.06 -0.09 12 1 -0.01 -0.17 0.14 -0.02 0.23 -0.15 0.01 -0.14 0.13 13 1 -0.01 -0.17 0.14 0.02 -0.23 0.15 0.01 -0.14 0.13 14 1 -0.17 0.10 -0.22 -0.18 0.13 -0.16 -0.09 0.06 -0.09 15 1 -0.26 0.00 -0.32 -0.29 0.01 -0.13 -0.13 -0.01 0.01 16 1 -0.26 0.00 -0.32 0.29 -0.01 0.13 -0.13 -0.01 0.01 22 23 24 AU AG AG Frequencies -- 1291.1936 1325.4115 1339.4564 Red. masses -- 1.2793 1.1070 1.2596 Frc consts -- 1.2566 1.1458 1.3315 IR Inten -- 6.4305 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.09 0.02 -0.04 0.00 -0.01 -0.04 0.00 2 6 0.03 0.00 0.09 -0.02 0.04 0.00 0.01 0.04 0.00 3 6 0.05 0.00 -0.02 0.00 -0.01 0.02 0.05 0.05 0.00 4 6 -0.02 -0.02 0.00 0.00 0.03 -0.02 -0.03 -0.06 0.02 5 6 -0.02 -0.02 0.00 0.00 -0.03 0.02 0.03 0.06 -0.02 6 6 0.05 0.00 -0.02 0.00 0.01 -0.02 -0.05 -0.05 0.00 7 1 -0.25 0.01 -0.39 0.17 -0.01 0.45 0.04 -0.01 0.20 8 1 -0.25 -0.02 -0.39 -0.16 -0.02 -0.36 -0.07 -0.02 -0.26 9 1 -0.25 -0.02 -0.39 0.16 0.02 0.36 0.07 0.02 0.26 10 1 -0.25 0.01 -0.39 -0.17 0.01 -0.45 -0.04 0.01 -0.20 11 1 0.05 -0.05 0.02 -0.09 0.08 -0.08 0.16 -0.15 0.15 12 1 -0.02 0.11 -0.02 0.00 0.06 -0.04 -0.01 0.03 -0.02 13 1 -0.02 0.11 -0.02 0.00 -0.06 0.04 0.01 -0.03 0.02 14 1 0.05 -0.05 0.02 0.09 -0.08 0.08 -0.16 0.15 -0.15 15 1 -0.13 0.10 -0.10 -0.21 0.13 -0.13 0.37 -0.26 0.32 16 1 -0.13 0.10 -0.10 0.21 -0.13 0.13 -0.37 0.26 -0.32 25 26 27 AU AG AG Frequencies -- 1343.3517 1385.5259 1474.0891 Red. masses -- 1.2423 1.4046 1.1801 Frc consts -- 1.3208 1.5886 1.5109 IR Inten -- 1.4012 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 0.09 0.01 0.10 -0.01 0.01 -0.03 2 6 -0.01 0.02 -0.03 -0.09 -0.01 -0.10 0.01 -0.01 0.03 3 6 0.02 0.05 -0.01 -0.01 0.03 0.00 -0.05 0.04 -0.04 4 6 -0.02 -0.07 0.03 0.01 -0.01 0.01 0.00 0.02 -0.01 5 6 -0.02 -0.07 0.03 -0.01 0.01 -0.01 0.00 -0.02 0.01 6 6 0.02 0.05 -0.01 0.01 -0.03 0.00 0.05 -0.04 0.04 7 1 0.04 0.01 0.07 0.20 -0.02 0.40 0.13 0.10 -0.07 8 1 0.14 0.00 0.15 0.20 0.04 0.45 0.03 -0.10 -0.19 9 1 0.14 0.00 0.15 -0.20 -0.04 -0.45 -0.03 0.10 0.19 10 1 0.04 0.01 0.07 -0.20 0.02 -0.40 -0.13 -0.10 0.07 11 1 0.20 -0.17 0.19 0.09 -0.05 0.10 0.32 -0.14 0.21 12 1 0.00 -0.06 0.02 0.00 -0.13 0.05 -0.05 -0.40 0.22 13 1 0.00 -0.06 0.02 0.00 0.13 -0.05 0.05 0.40 -0.22 14 1 0.20 -0.17 0.19 -0.09 0.05 -0.10 -0.32 0.14 -0.21 15 1 -0.40 0.27 -0.32 0.00 -0.02 0.00 -0.15 0.06 -0.09 16 1 -0.40 0.27 -0.32 0.00 0.02 0.00 0.15 -0.06 0.09 28 29 30 AU AG AU Frequencies -- 1476.4477 1509.4176 1524.0934 Red. masses -- 1.1819 1.1114 1.1072 Frc consts -- 1.5179 1.4919 1.5152 IR Inten -- 1.4892 0.0000 5.6373 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.06 0.00 -0.01 0.06 0.00 -0.02 2 6 -0.01 0.01 -0.03 -0.06 0.00 0.01 0.06 0.00 -0.02 3 6 0.05 -0.04 0.04 0.01 -0.01 0.02 -0.01 0.00 -0.01 4 6 0.00 -0.03 0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 5 6 0.00 -0.03 0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 6 6 0.05 -0.04 0.04 -0.01 0.01 -0.02 -0.01 0.00 -0.01 7 1 -0.09 -0.06 0.05 0.33 0.30 -0.17 -0.33 -0.31 0.19 8 1 0.01 0.06 0.12 0.35 -0.31 -0.13 -0.33 0.32 0.18 9 1 0.01 0.06 0.12 -0.35 0.31 0.13 -0.33 0.32 0.18 10 1 -0.09 -0.06 0.05 -0.33 -0.30 0.17 -0.33 -0.31 0.19 11 1 -0.34 0.14 -0.22 -0.10 0.03 -0.07 0.06 -0.02 0.05 12 1 0.06 0.42 -0.23 0.02 0.13 -0.06 -0.01 -0.08 0.04 13 1 0.06 0.42 -0.23 -0.02 -0.13 0.06 -0.01 -0.08 0.04 14 1 -0.34 0.14 -0.22 0.10 -0.03 0.07 0.06 -0.02 0.05 15 1 -0.16 0.07 -0.10 0.03 -0.01 0.04 0.00 0.00 0.02 16 1 -0.16 0.07 -0.10 -0.03 0.01 -0.04 0.00 0.00 0.02 31 32 33 AG AU AG Frequencies -- 1731.3321 1734.5501 3021.9082 Red. masses -- 4.4514 4.5043 1.0619 Frc consts -- 7.8615 7.9845 5.7133 IR Inten -- 0.0000 18.1158 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.02 -0.04 0.02 -0.03 -0.04 0.02 0.02 2 6 0.03 -0.02 0.02 -0.04 0.02 -0.03 0.04 -0.02 -0.02 3 6 -0.15 0.18 -0.17 0.15 -0.18 0.17 0.00 0.00 0.00 4 6 0.11 -0.18 0.15 -0.11 0.18 -0.15 0.00 0.00 0.00 5 6 -0.11 0.18 -0.15 -0.11 0.18 -0.15 0.00 0.00 0.00 6 6 0.15 -0.18 0.17 0.15 -0.18 0.17 0.00 0.00 0.00 7 1 0.08 0.00 0.07 -0.06 0.00 -0.03 -0.31 0.52 0.19 8 1 -0.09 0.03 -0.06 0.11 -0.02 0.08 -0.15 -0.26 0.10 9 1 0.09 -0.03 0.06 0.11 -0.02 0.08 0.15 0.26 -0.10 10 1 -0.08 0.00 -0.07 -0.06 0.00 -0.03 0.31 -0.52 -0.19 11 1 -0.34 -0.02 -0.13 0.33 0.02 0.13 0.00 0.01 0.00 12 1 0.20 0.24 -0.07 -0.20 -0.24 0.07 0.00 0.00 0.00 13 1 -0.20 -0.24 0.07 -0.20 -0.24 0.07 0.00 0.00 0.00 14 1 0.34 0.02 0.13 0.33 0.02 0.13 0.00 -0.01 0.00 15 1 -0.27 -0.01 -0.10 -0.28 0.00 -0.11 0.01 0.01 -0.01 16 1 0.27 0.01 0.10 -0.28 0.00 -0.11 -0.01 -0.01 0.01 34 35 36 AU AG AU Frequencies -- 3031.4851 3060.5851 3080.5478 Red. masses -- 1.0613 1.0982 1.1025 Frc consts -- 5.7463 6.0610 6.1643 IR Inten -- 53.5021 0.0000 35.5498 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.02 0.01 0.06 -0.01 -0.01 -0.06 0.01 2 6 0.04 -0.02 -0.02 -0.01 -0.06 0.01 -0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 7 1 -0.29 0.49 0.18 -0.16 0.25 0.10 -0.19 0.30 0.12 8 1 -0.18 -0.31 0.12 0.32 0.50 -0.21 0.30 0.47 -0.20 9 1 -0.18 -0.31 0.12 -0.32 -0.50 0.21 0.30 0.47 -0.20 10 1 -0.29 0.49 0.18 0.16 -0.25 -0.10 -0.19 0.30 0.12 11 1 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 12 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 1 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 15 1 0.01 0.01 0.00 0.03 0.04 -0.01 -0.07 -0.10 0.03 16 1 0.01 0.01 0.00 -0.03 -0.04 0.01 -0.07 -0.10 0.03 37 38 39 AG AU AU Frequencies -- 3135.3727 3136.5194 3155.3503 Red. masses -- 1.0836 1.0836 1.0661 Frc consts -- 6.2762 6.2807 6.2537 IR Inten -- 0.0000 56.5079 14.7432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.03 0.05 -0.01 0.03 0.05 -0.01 0.00 0.01 -0.01 4 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.04 0.03 5 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.04 0.03 6 6 -0.03 -0.05 0.01 0.03 0.05 -0.01 0.00 0.01 -0.01 7 1 0.02 -0.03 -0.01 0.03 -0.04 -0.02 0.01 -0.01 0.00 8 1 -0.02 -0.03 0.01 -0.05 -0.08 0.04 0.00 -0.01 0.00 9 1 0.02 0.03 -0.01 -0.05 -0.08 0.04 0.00 -0.01 0.00 10 1 -0.02 0.03 0.01 0.03 -0.04 -0.02 0.01 -0.01 0.00 11 1 -0.05 -0.07 0.02 -0.05 -0.07 0.02 0.30 0.44 -0.14 12 1 0.15 0.01 0.06 0.15 0.01 0.06 -0.38 -0.03 -0.14 13 1 -0.15 -0.01 -0.06 0.15 0.01 0.06 -0.38 -0.03 -0.14 14 1 0.05 0.07 -0.02 -0.05 -0.07 0.02 0.30 0.44 -0.14 15 1 0.39 0.53 -0.16 -0.38 -0.52 0.16 -0.09 -0.13 0.04 16 1 -0.39 -0.53 0.16 -0.38 -0.52 0.16 -0.09 -0.13 0.04 40 41 42 AG AG AU Frequencies -- 3155.6022 3233.9387 3233.9647 Red. masses -- 1.0663 1.1154 1.1155 Frc consts -- 6.2562 6.8732 6.8735 IR Inten -- 0.0000 0.0000 45.3935 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 0.00 0.00 0.00 3 6 0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 4 6 0.01 -0.04 0.03 -0.06 -0.03 -0.01 0.06 0.03 0.01 5 6 -0.01 0.04 -0.03 0.06 0.03 0.01 0.06 0.03 0.01 6 6 -0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.00 7 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 9 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 10 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.30 0.44 -0.14 0.22 0.34 -0.11 -0.22 -0.34 0.12 12 1 -0.38 -0.03 -0.14 0.52 0.03 0.20 -0.52 -0.03 -0.20 13 1 0.38 0.03 0.14 -0.52 -0.03 -0.20 -0.52 -0.03 -0.20 14 1 -0.30 -0.44 0.14 -0.22 -0.34 0.11 -0.22 -0.34 0.12 15 1 0.09 0.13 -0.04 -0.04 -0.06 0.02 -0.04 -0.06 0.02 16 1 -0.09 -0.13 0.04 0.04 0.06 -0.02 -0.04 -0.06 0.02 ------------------- - 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 -- 110.786691352.463931373.52020 X 0.64706 0.57835 -0.49681 Y -0.23061 0.76955 0.59549 Z 0.72672 -0.27075 0.63132 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78181 0.06404 0.06306 Rotational constants (GHZ): 16.29024 1.33441 1.31395 Zero-point vibrational energy 374215.1 (Joules/Mol) 89.43955 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.42 114.95 174.23 316.02 501.77 (Kelvin) 566.94 665.67 900.43 962.93 1135.33 1349.85 1349.98 1352.32 1355.37 1443.76 1488.37 1489.72 1499.44 1539.08 1731.88 1801.52 1857.74 1906.97 1927.18 1932.78 1993.46 2120.88 2124.28 2171.71 2192.83 2491.00 2495.63 4347.85 4361.63 4403.49 4432.22 4511.10 4512.75 4539.84 4540.20 4652.91 4652.95 Zero-point correction= 0.142531 (Hartree/Particle) Thermal correction to Energy= 0.149882 Thermal correction to Enthalpy= 0.150826 Thermal correction to Gibbs Free Energy= 0.110939 Sum of electronic and zero-point Energies= -234.469187 Sum of electronic and thermal Energies= -234.461836 Sum of electronic and thermal Enthalpies= -234.460892 Sum of electronic and thermal Free Energies= -234.500779 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.052 25.454 83.949 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.275 19.492 17.996 Vibration 1 0.599 1.966 4.045 Vibration 2 0.600 1.963 3.893 Vibration 3 0.609 1.932 3.083 Vibration 4 0.647 1.811 1.962 Vibration 5 0.726 1.578 1.172 Vibration 6 0.761 1.483 0.985 Vibration 7 0.820 1.333 0.758 Q Log10(Q) Ln(Q) Total Bot 0.936827D-51 -51.028341 -117.497096 Total V=0 0.339806D+15 14.531231 33.459396 Vib (Bot) 0.197375D-63 -63.704708 -146.685512 Vib (Bot) 1 0.278671D+01 0.445092 1.024863 Vib (Bot) 2 0.257764D+01 0.411222 0.946873 Vib (Bot) 3 0.168714D+01 0.227151 0.523034 Vib (Bot) 4 0.900682D+00 -0.045429 -0.104603 Vib (Bot) 5 0.529465D+00 -0.276163 -0.635888 Vib (Bot) 6 0.454293D+00 -0.342664 -0.789014 Vib (Bot) 7 0.366818D+00 -0.435550 -1.002890 Vib (V=0) 0.715918D+02 1.854863 4.270981 Vib (V=0) 1 0.333121D+01 0.522603 1.203337 Vib (V=0) 2 0.312568D+01 0.494945 1.139652 Vib (V=0) 3 0.225967D+01 0.354045 0.815219 Vib (V=0) 4 0.153016D+01 0.184737 0.425372 Vib (V=0) 5 0.122824D+01 0.089283 0.205582 Vib (V=0) 6 0.117556D+01 0.070245 0.161745 Vib (V=0) 7 0.112013D+01 0.049267 0.113440 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162394D+06 5.210571 11.997782 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099242 -0.000011974 -0.000080931 2 6 -0.000099242 0.000011974 0.000080931 3 6 0.000071647 -0.000005002 -0.000006389 4 6 -0.000005000 -0.000001967 -0.000023193 5 6 0.000005000 0.000001967 0.000023193 6 6 -0.000071647 0.000005002 0.000006389 7 1 0.000020216 0.000009405 -0.000009568 8 1 0.000026836 -0.000002170 -0.000005619 9 1 -0.000026836 0.000002170 0.000005619 10 1 -0.000020216 -0.000009405 0.000009568 11 1 -0.000008669 -0.000012053 0.000023706 12 1 0.000018733 -0.000015677 0.000013041 13 1 -0.000018733 0.000015677 -0.000013041 14 1 0.000008669 0.000012053 -0.000023706 15 1 0.000023483 -0.000014869 0.000025305 16 1 -0.000023483 0.000014869 -0.000025305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099242 RMS 0.000033301 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000048( 1) 3 C 2 0.000042( 2) 1 -0.000152( 16) 4 C 3 0.000031( 3) 2 -0.000040( 17) 1 -0.000021( 30) 0 5 C 1 0.000035( 4) 2 -0.000139( 18) 3 0.000043( 31) 0 6 C 5 0.000012( 5) 1 0.000044( 19) 2 0.000106( 32) 0 7 H 2 -0.000005( 6) 1 -0.000017( 20) 6 -0.000044( 33) 0 8 H 2 -0.000014( 7) 1 -0.000002( 21) 6 0.000047( 34) 0 9 H 1 -0.000014( 8) 6 -0.000040( 22) 5 0.000028( 35) 0 10 H 1 -0.000005( 9) 6 -0.000029( 23) 5 -0.000037( 36) 0 11 H 4 0.000021( 10) 3 0.000020( 24) 2 -0.000028( 37) 0 12 H 4 0.000021( 11) 3 0.000036( 25) 2 -0.000006( 38) 0 13 H 5 0.000021( 12) 1 0.000036( 26) 6 0.000003( 39) 0 14 H 5 0.000021( 13) 1 0.000020( 27) 6 0.000033( 40) 0 15 H 6 0.000004( 14) 5 0.000076( 28) 1 -0.000010( 41) 0 16 H 3 0.000004( 15) 2 -0.000076( 29) 1 -0.000010( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000151729 RMS 0.000047318 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 --- 0.00377 0.00655 0.00774 0.01707 0.03115 Eigenvalues --- 0.05174 0.05693 0.07577 0.11555 0.12255 Eigenvalues --- 0.12859 0.13654 0.14202 0.14570 0.15036 Eigenvalues --- 0.15805 0.20766 0.21826 0.24682 0.27690 Eigenvalues --- 0.29640 0.30516 0.31602 0.31918 0.32506 Eigenvalues --- 0.32756 0.33918 0.34655 0.34714 0.35053 Eigenvalues --- 0.35631 0.35793 0.35915 0.37313 0.37369 Eigenvalues --- 0.37583 0.39681 0.45119 0.46098 0.64980 Eigenvalues --- 0.79673 2.42259 Angle between quadratic step and forces= 67.01 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.92547 0.00005 0.00000 0.00027 0.00027 2.92573 B2 2.84227 0.00004 0.00000 0.00023 0.00023 2.84250 B3 2.51994 0.00003 0.00000 0.00002 0.00002 2.51996 B4 4.76529 0.00004 0.00000 0.00023 0.00023 4.76552 B5 2.51994 0.00001 0.00000 0.00002 0.00002 2.51996 B6 2.07820 -0.00001 0.00000 -0.00004 -0.00004 2.07816 B7 2.07486 -0.00001 0.00000 -0.00010 -0.00010 2.07476 B8 2.07486 -0.00001 0.00000 -0.00008 -0.00008 2.07478 B9 2.07820 -0.00001 0.00000 -0.00005 -0.00005 2.07815 B10 2.05696 0.00002 0.00000 0.00006 0.00006 2.05702 B11 2.05379 0.00002 0.00000 0.00006 0.00006 2.05385 B12 2.05379 0.00002 0.00000 0.00006 0.00006 2.05385 B13 2.05696 0.00002 0.00000 0.00006 0.00006 2.05702 B14 2.06337 0.00000 0.00000 0.00001 0.00001 2.06338 B15 2.06337 0.00000 0.00000 0.00001 0.00001 2.06338 A1 1.96676 -0.00015 0.00000 -0.00075 -0.00075 1.96600 A2 2.18705 -0.00004 0.00000 0.00007 0.00007 2.18711 A3 2.14002 -0.00014 0.00000 -0.00001 -0.00001 2.14001 A4 0.50835 0.00004 0.00000 0.00002 0.00002 0.50837 A5 1.88852 -0.00002 0.00000 -0.00002 -0.00002 1.88850 A6 1.91305 0.00000 0.00000 0.00025 0.00025 1.91330 A7 1.91538 -0.00004 0.00000 -0.00002 -0.00002 1.91536 A8 1.91581 -0.00003 0.00000 0.00017 0.00017 1.91598 A9 2.12350 0.00002 0.00000 0.00001 0.00001 2.12351 A10 2.12677 0.00004 0.00000 0.00016 0.00016 2.12693 A11 2.63510 0.00004 0.00000 0.00018 0.00018 2.63528 A12 1.61518 0.00002 0.00000 -0.00002 -0.00002 1.61516 A13 2.07607 0.00008 0.00000 0.00033 0.00033 2.07640 A14 2.02000 -0.00008 0.00000 -0.00041 -0.00041 2.01959 D1 -2.07126 -0.00002 0.00000 -0.00156 -0.00156 -2.07282 D2 -2.67540 0.00004 0.00000 0.00165 0.00165 -2.67375 D3 -1.29062 0.00011 0.00000 0.00188 0.00188 -1.28874 D4 -1.02000 -0.00004 0.00000 0.00151 0.00151 -1.01849 D5 1.00319 0.00005 0.00000 0.00219 0.00219 1.00539 D6 -0.06584 0.00003 0.00000 0.00188 0.00188 -0.06395 D7 -2.10590 -0.00004 0.00000 0.00126 0.00126 -2.10464 D8 -0.01156 -0.00003 0.00000 -0.00056 -0.00056 -0.01211 D9 3.13500 -0.00001 0.00000 -0.00026 -0.00026 3.13475 D10 0.01154 0.00000 0.00000 0.00060 0.00060 0.01214 D11 -3.13175 0.00003 0.00000 0.00053 0.00053 -3.13122 D12 3.12872 -0.00001 0.00000 -0.00037 -0.00037 3.12835 D13 1.05783 -0.00001 0.00000 -0.00187 -0.00187 1.05596 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.002195 0.001800 NO RMS Displacement 0.000798 0.001200 YES Predicted change in Energy=-3.098611D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H10|PCUSER|10-Dec-2009|1||# freq r b3lyp/6-31g(d) geom=connectivity||1,5 Hexadiene Freq 4||0,1|C|C,1,B1|C ,2,B2,1,A1|C,3,B3,2,A2,1,D1,0|C,1,B4,2,A3,3,D2,0|C,5,B5,1,A4,2,D3,0|H, 2,B6,1,A5,6,D4,0|H,2,B7,1,A6,6,D5,0|H,1,B8,6,A7,5,D6,0|H,1,B9,6,A8,5,D 7,0|H,4,B10,3,A9,2,D8,0|H,4,B11,3,A10,2,D9,0|H,5,B12,1,A11,6,D10,0|H,5 ,B13,1,A12,6,D11,0|H,6,B14,5,A13,1,D12,0|H,3,B15,2,A14,1,D13,0||B1=1.5 4809028|B2=1.50406398|B3=1.33349567|B4=2.5216825|B5=1.33349567|B6=1.09 973569|B7=1.09796726|B8=1.09796726|B9=1.09973569|B10=1.08849614|B11=1. 08681864|B12=1.08681864|B13=1.08849614|B14=1.09188807|B15=1.09188807|A 1=112.68680853|A2=125.30854766|A3=122.61392427|A4=29.12626862|A5=108.2 0412492|A6=109.60979426|A7=109.74319798|A8=109.76803568|A9=121.6677448 4|A10=121.85482285|A11=150.98003178|A12=92.54306303|A13=118.9500809|A1 4=115.73760666|D1=-118.67426007|D2=-153.28906262|D3=-73.94734517|D4=-5 8.44159143|D5=57.47860597|D6=-3.77220774|D7=-120.65889781|D8=-0.662201 35|D9=179.62252707|D10=0.66092822|D11=-179.43584377|D12=179.26229171|D 13=60.60912119||Version=IA32W-G03RevE.01|State=1-AG|HF=-234.611718|RMS D=2.481e-009|RMSF=3.330e-005|ZeroPoint=0.142531|Thermal=0.1498816|Dipo le=0.,0.,0.|DipoleDeriv=0.0228023,0.0157846,-0.1032746,-0.004355,0.151 8862,0.0301096,-0.0224409,0.0319083,0.1372286,0.0228023,0.0157846,-0.1 032746,-0.004355,0.1518862,0.0301096,-0.0224409,0.0319083,0.1372286,0. 2403468,-0.0182534,0.2231465,0.0663126,0.0721281,-0.0905873,0.0488007, -0.1243365,-0.103094,-0.0252589,0.1447181,-0.0103125,0.1331394,-0.0485 705,-0.1032148,0.0302933,-0.0881936,-0.2465583,-0.0252589,0.1447181,-0 .0103125,0.1331394,-0.0485705,-0.1032148,0.0302932,-0.0881936,-0.24655 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Kearns Job cpu time: 0 days 0 hours 12 minutes 30.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 10 15:32:47 2009.