Entering Link 1 = C:\G09W\l1.exe PID= 4044. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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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 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 29-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\Module 3\HEXADIEN E_FREQ_DFT1.chk ---------------------------------------- # freq b3lyp/6-31+g(d) geom=connectivity ---------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.15045 -0.20113 3.00693 H -0.21758 -1.28733 3.04825 H -0.36263 0.33513 3.92864 C 0.18072 0.43925 1.88093 H 0.23393 1.53022 1.89141 C 0.48516 -0.21878 0.5623 H 1.50936 0.03485 0.25119 H 0.4502 -1.31074 0.67588 C -0.48516 0.21878 -0.5623 H -1.50936 -0.03485 -0.25119 H -0.4502 1.31074 -0.67588 C -0.18072 -0.43925 -1.88093 H -0.23393 -1.53022 -1.89141 C 0.15045 0.20113 -3.00693 H 0.21758 1.28733 -3.04825 H 0.36263 -0.33513 -3.92864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 -0.150448 -0.201126 3.006929 2 1 0 -0.217585 -1.287330 3.048252 3 1 0 -0.362627 0.335130 3.928635 4 6 0 0.180715 0.439246 1.880929 5 1 0 0.233934 1.530222 1.891408 6 6 0 0.485159 -0.218784 0.562304 7 1 0 1.509357 0.034846 0.251189 8 1 0 0.450202 -1.310736 0.675877 9 6 0 -0.485159 0.218784 -0.562304 10 1 0 -1.509357 -0.034846 -0.251189 11 1 0 -0.450202 1.310736 -0.675877 12 6 0 -0.180715 -0.439246 -1.880929 13 1 0 -0.233934 -1.530222 -1.891408 14 6 0 0.150448 0.201126 -3.006929 15 1 0 0.217585 1.287330 -3.048252 16 1 0 0.362627 -0.335130 -3.928635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089061 0.000000 3 H 1.087260 1.851617 0.000000 4 C 1.337019 2.121874 2.121124 0.000000 5 H 2.095161 3.079084 2.436068 1.092324 0.000000 6 C 2.525965 2.795636 3.515359 1.504812 2.211030 7 H 3.225637 3.543168 4.137403 2.141233 2.559915 8 H 2.650626 2.464681 3.734970 2.141777 3.097632 9 C 3.609401 3.921236 4.494117 2.541924 2.873615 10 H 3.534065 3.758151 4.350035 2.761708 3.174779 11 H 3.992322 4.546778 4.707548 2.773951 2.665926 12 C 4.893747 5.001743 5.863769 3.879942 4.275658 13 H 5.076137 4.945655 6.113019 4.275658 4.888242 14 C 6.034801 6.246292 6.955807 4.893747 5.076137 15 H 6.246292 6.632165 7.065429 5.001743 4.945655 16 H 6.955807 7.065429 7.919087 5.863769 6.113019 6 7 8 9 10 6 C 0.000000 7 H 1.100046 0.000000 8 H 1.098398 1.764302 0.000000 9 C 1.548459 2.161874 2.178858 0.000000 10 H 2.161874 3.061025 2.515395 1.100046 0.000000 11 H 2.178858 2.515395 3.083841 1.098398 1.764302 12 C 2.541924 2.761708 2.773951 1.504812 2.141233 13 H 2.873615 3.174779 2.665926 2.211030 2.559915 14 C 3.609401 3.534065 3.992322 2.525965 3.225637 15 H 3.921236 3.758151 4.546778 2.795636 3.543168 16 H 4.494117 4.350035 4.707548 3.515359 4.137403 11 12 13 14 15 11 H 0.000000 12 C 2.141777 0.000000 13 H 3.097632 1.092324 0.000000 14 C 2.650626 1.337019 2.095161 0.000000 15 H 2.464681 2.121874 3.079084 1.089061 0.000000 16 H 3.734970 2.121124 2.436068 1.087260 1.851617 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 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 -0.150448 -0.201126 3.006929 2 1 0 -0.217585 -1.287330 3.048252 3 1 0 -0.362627 0.335130 3.928635 4 6 0 0.180715 0.439246 1.880929 5 1 0 0.233934 1.530222 1.891408 6 6 0 0.485159 -0.218784 0.562304 7 1 0 1.509357 0.034846 0.251189 8 1 0 0.450202 -1.310736 0.675877 9 6 0 -0.485159 0.218784 -0.562304 10 1 0 -1.509357 -0.034846 -0.251189 11 1 0 -0.450202 1.310736 -0.675877 12 6 0 -0.180715 -0.439246 -1.880929 13 1 0 -0.233934 -1.530222 -1.891408 14 6 0 0.150448 0.201126 -3.006929 15 1 0 0.217585 1.287330 -3.048252 16 1 0 0.362627 -0.335130 -3.928635 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3366491 1.3297850 1.3089091 Standard basis: 6-31+G(d) (6D, 7F) There are 67 symmetry adapted basis functions of AG symmetry. There are 67 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 134 basis functions, 232 primitive gaussians, 134 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2304211072 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 67 67 NBsUse= 134 1.00D-06 NBFU= 67 67 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (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) (AG) (AU) (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. SCF Done: E(RB3LYP) = -234.623180341 A.U. after 11 cycles Convg = 0.2986D-08 -V/T = 2.0106 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 134 NOA= 23 NOB= 23 NVA= 111 NVB= 111 **** Warning!!: The largest alpha MO coefficient is 0.47091739D+02 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 9.46D-15 3.70D-09 XBig12= 8.66D+01 5.81D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 9.46D-15 3.70D-09 XBig12= 7.73D+00 5.84D-01. 27 vectors produced by pass 2 Test12= 9.46D-15 3.70D-09 XBig12= 2.62D-01 7.83D-02. 27 vectors produced by pass 3 Test12= 9.46D-15 3.70D-09 XBig12= 1.47D-03 5.77D-03. 27 vectors produced by pass 4 Test12= 9.46D-15 3.70D-09 XBig12= 5.40D-06 3.07D-04. 26 vectors produced by pass 5 Test12= 9.46D-15 3.70D-09 XBig12= 1.10D-08 1.28D-05. 3 vectors produced by pass 6 Test12= 9.46D-15 3.70D-09 XBig12= 2.15D-11 5.30D-07. 3 vectors produced by pass 7 Test12= 9.46D-15 3.70D-09 XBig12= 8.57D-14 3.86D-08. 1 vectors produced by pass 8 Test12= 9.46D-15 3.70D-09 XBig12= 8.18D-16 6.10D-09. Inverted reduced A of dimension 168 with in-core refinement. Isotropic polarizability for W= 0.000000 75.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.19836 -10.19836 -10.19565 -10.19546 -10.18673 Alpha occ. eigenvalues -- -10.18673 -0.81748 -0.77746 -0.71828 -0.63919 Alpha occ. eigenvalues -- -0.56394 -0.55581 -0.48278 -0.46681 -0.44804 Alpha occ. eigenvalues -- -0.40990 -0.40850 -0.38840 -0.35915 -0.34616 Alpha occ. eigenvalues -- -0.33799 -0.26897 -0.25696 Alpha virt. eigenvalues -- -0.00279 0.00096 0.01232 0.01991 0.02506 Alpha virt. eigenvalues -- 0.03832 0.03981 0.05065 0.06645 0.06910 Alpha virt. eigenvalues -- 0.07585 0.08214 0.08236 0.10249 0.10497 Alpha virt. eigenvalues -- 0.11061 0.11834 0.12303 0.15009 0.15401 Alpha virt. eigenvalues -- 0.15972 0.16710 0.18409 0.18788 0.20137 Alpha virt. eigenvalues -- 0.20192 0.22001 0.22463 0.24037 0.24456 Alpha virt. eigenvalues -- 0.25246 0.26857 0.27383 0.27503 0.28348 Alpha virt. eigenvalues -- 0.33874 0.35713 0.37282 0.37933 0.41399 Alpha virt. eigenvalues -- 0.43151 0.59156 0.61087 0.64786 0.66275 Alpha virt. eigenvalues -- 0.66782 0.68377 0.68752 0.70544 0.73087 Alpha virt. eigenvalues -- 0.74577 0.75676 0.78968 0.80815 0.83694 Alpha virt. eigenvalues -- 0.84225 0.92109 0.92450 0.94763 0.95644 Alpha virt. eigenvalues -- 0.96405 0.99494 1.01079 1.02958 1.04062 Alpha virt. eigenvalues -- 1.08520 1.10033 1.12854 1.17088 1.21460 Alpha virt. eigenvalues -- 1.21548 1.30698 1.32200 1.35512 1.38044 Alpha virt. eigenvalues -- 1.47583 1.48054 1.60724 1.62725 1.68769 Alpha virt. eigenvalues -- 1.71077 1.76024 1.85893 1.92272 1.92699 Alpha virt. eigenvalues -- 1.96234 1.99862 2.00339 2.03536 2.12572 Alpha virt. eigenvalues -- 2.14860 2.21959 2.24715 2.25950 2.36355 Alpha virt. eigenvalues -- 2.36467 2.41125 2.46842 2.54377 2.60576 Alpha virt. eigenvalues -- 2.63515 2.78869 2.79180 2.85001 2.93994 Alpha virt. eigenvalues -- 4.18708 4.23533 4.24465 4.34508 4.42270 Alpha virt. eigenvalues -- 4.54861 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.142087 0.432440 0.385797 0.483136 0.014313 0.072230 2 H 0.432440 0.517384 -0.035162 -0.128253 0.004844 0.022916 3 H 0.385797 -0.035162 0.509420 -0.054403 -0.006492 0.019565 4 C 0.483136 -0.128253 -0.054403 5.291521 0.307817 0.015786 5 H 0.014313 0.004844 -0.006492 0.307817 0.546672 -0.061487 6 C 0.072230 0.022916 0.019565 0.015786 -0.061487 5.861663 7 H -0.012308 0.000102 -0.000165 -0.023093 -0.002449 0.403843 8 H 0.015820 0.004159 0.000133 -0.080984 0.004325 0.408169 9 C -0.020974 0.001329 -0.001210 0.030870 0.017719 0.024657 10 H -0.001988 0.000019 -0.000040 0.001735 -0.000267 -0.069462 11 H 0.008500 0.000004 0.000010 -0.009862 0.002454 -0.048166 12 C 0.009939 0.002894 0.000040 -0.113472 -0.000473 0.030870 13 H 0.001088 -0.000001 0.000000 -0.000473 0.000000 0.017719 14 C -0.000010 -0.000158 0.000048 0.009939 0.001088 -0.020974 15 H -0.000158 0.000000 0.000000 0.002894 -0.000001 0.001329 16 H 0.000048 0.000000 0.000000 0.000040 0.000000 -0.001210 7 8 9 10 11 12 1 C -0.012308 0.015820 -0.020974 -0.001988 0.008500 0.009939 2 H 0.000102 0.004159 0.001329 0.000019 0.000004 0.002894 3 H -0.000165 0.000133 -0.001210 -0.000040 0.000010 0.000040 4 C -0.023093 -0.080984 0.030870 0.001735 -0.009862 -0.113472 5 H -0.002449 0.004325 0.017719 -0.000267 0.002454 -0.000473 6 C 0.403843 0.408169 0.024657 -0.069462 -0.048166 0.030870 7 H 0.522862 -0.033216 -0.069462 0.004729 -0.004631 0.001735 8 H -0.033216 0.534435 -0.048166 -0.004631 0.004462 -0.009862 9 C -0.069462 -0.048166 5.861663 0.403843 0.408169 0.015786 10 H 0.004729 -0.004631 0.403843 0.522862 -0.033216 -0.023093 11 H -0.004631 0.004462 0.408169 -0.033216 0.534435 -0.080984 12 C 0.001735 -0.009862 0.015786 -0.023093 -0.080984 5.291521 13 H -0.000267 0.002454 -0.061487 -0.002449 0.004325 0.307817 14 C -0.001988 0.008500 0.072230 -0.012308 0.015820 0.483136 15 H 0.000019 0.000004 0.022916 0.000102 0.004159 -0.128253 16 H -0.000040 0.000010 0.019565 -0.000165 0.000133 -0.054403 13 14 15 16 1 C 0.001088 -0.000010 -0.000158 0.000048 2 H -0.000001 -0.000158 0.000000 0.000000 3 H 0.000000 0.000048 0.000000 0.000000 4 C -0.000473 0.009939 0.002894 0.000040 5 H 0.000000 0.001088 -0.000001 0.000000 6 C 0.017719 -0.020974 0.001329 -0.001210 7 H -0.000267 -0.001988 0.000019 -0.000040 8 H 0.002454 0.008500 0.000004 0.000010 9 C -0.061487 0.072230 0.022916 0.019565 10 H -0.002449 -0.012308 0.000102 -0.000165 11 H 0.004325 0.015820 0.004159 0.000133 12 C 0.307817 0.483136 -0.128253 -0.054403 13 H 0.546672 0.014313 0.004844 -0.006492 14 C 0.014313 5.142087 0.432440 0.385797 15 H 0.004844 0.432440 0.517384 -0.035162 16 H -0.006492 0.385797 -0.035162 0.509420 Mulliken atomic charges: 1 1 C -0.529959 2 H 0.177485 3 H 0.182461 4 C 0.266803 5 H 0.171937 6 C -0.677447 7 H 0.214331 8 H 0.194389 9 C -0.677447 10 H 0.214331 11 H 0.194389 12 C 0.266803 13 H 0.171937 14 C -0.529959 15 H 0.177485 16 H 0.182461 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.170014 4 C 0.438740 6 C -0.268726 9 C -0.268726 12 C 0.438740 14 C -0.170014 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.138721 2 H 0.027328 3 H 0.023034 4 C 0.066457 5 H -0.001654 6 C 0.096665 7 H -0.033325 8 H -0.039783 9 C 0.096665 10 H -0.033325 11 H -0.039783 12 C 0.066457 13 H -0.001654 14 C -0.138721 15 H 0.027328 16 H 0.023034 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.088360 2 H 0.000000 3 H 0.000000 4 C 0.064803 5 H 0.000000 6 C 0.023557 7 H 0.000000 8 H 0.000000 9 C 0.023557 10 H 0.000000 11 H 0.000000 12 C 0.064803 13 H 0.000000 14 C -0.088360 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 932.5287 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= -42.4561 YY= -36.6879 ZZ= -39.9128 XY= 0.5819 XZ= -1.3154 YZ= 0.0135 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7705 YY= 2.9977 ZZ= -0.2272 XY= 0.5819 XZ= -1.3154 YZ= 0.0135 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= -97.4319 YYYY= -108.1182 ZZZZ= -1087.8539 XXXY= 1.2581 XXXZ= 0.4692 YYYX= 1.5732 YYYZ= -1.6549 ZZZX= -34.0963 ZZZY= 7.7832 XXYY= -37.3460 XXZZ= -233.8362 YYZZ= -195.2380 XXYZ= -0.5119 YYXZ= -0.7013 ZZXY= 0.6327 N-N= 2.112304211072D+02 E-N=-9.640016687431D+02 KE= 2.321724235817D+02 Symmetry AG KE= 1.176445731560D+02 Symmetry AU KE= 1.145278504257D+02 Exact polarizability: 56.325 2.028 65.387 -7.310 -8.409 103.788 Approx polarizability: 77.903 5.872 95.410 -13.979 -19.168 127.153 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.1440 -0.0010 -0.0009 -0.0004 4.7817 17.0218 Low frequencies --- 74.8178 80.7156 121.5977 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 AU AU AG Frequencies -- 74.8178 80.7156 121.5883 Red. masses -- 2.7438 2.6433 2.4647 Frc consts -- 0.0090 0.0101 0.0215 IR Inten -- 0.0254 0.1722 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.01 0.06 0.01 0.18 0.04 -0.10 -0.01 -0.12 2 1 0.44 -0.03 0.11 -0.12 0.19 0.18 -0.27 -0.01 -0.23 3 1 0.26 -0.02 0.07 0.11 0.32 -0.02 -0.13 -0.06 -0.10 4 6 -0.10 0.00 -0.02 0.05 0.00 -0.05 0.13 0.03 -0.03 5 1 -0.31 0.02 -0.08 0.18 -0.01 -0.18 0.29 0.02 0.06 6 6 -0.13 0.01 -0.03 -0.06 -0.18 0.01 0.11 0.08 -0.06 7 1 -0.14 0.02 -0.05 -0.05 -0.30 -0.05 0.03 0.25 -0.19 8 1 -0.11 0.01 -0.04 -0.16 -0.16 0.11 0.30 0.07 -0.06 9 6 -0.13 0.01 -0.03 -0.06 -0.18 0.01 -0.11 -0.08 0.06 10 1 -0.14 0.02 -0.05 -0.05 -0.30 -0.05 -0.03 -0.25 0.19 11 1 -0.11 0.01 -0.04 -0.16 -0.16 0.11 -0.30 -0.07 0.06 12 6 -0.10 0.00 -0.02 0.05 0.00 -0.05 -0.13 -0.03 0.03 13 1 -0.31 0.02 -0.08 0.18 -0.01 -0.18 -0.29 -0.02 -0.06 14 6 0.22 -0.01 0.06 0.01 0.18 0.04 0.10 0.01 0.12 15 1 0.44 -0.03 0.11 -0.12 0.19 0.18 0.27 0.01 0.23 16 1 0.26 -0.02 0.07 0.11 0.32 -0.02 0.13 0.06 0.10 4 5 6 AU AG AG Frequencies -- 220.3957 349.1575 393.5021 Red. masses -- 1.7690 2.5214 1.9919 Frc consts -- 0.0506 0.1811 0.1817 IR Inten -- 0.2517 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.01 -0.02 0.00 0.16 -0.03 0.05 0.08 2 1 -0.27 -0.03 -0.17 -0.28 0.01 0.11 0.02 0.06 0.38 3 1 0.26 -0.12 0.08 0.18 -0.01 0.21 -0.12 0.30 -0.08 4 6 0.10 0.01 0.04 0.04 0.01 0.17 0.01 -0.15 -0.02 5 1 0.41 0.00 0.17 0.29 -0.01 0.30 -0.10 -0.14 -0.12 6 6 -0.13 0.05 -0.02 0.00 0.09 0.07 0.08 -0.04 -0.06 7 1 -0.13 -0.04 -0.10 -0.02 0.22 0.11 0.01 0.17 -0.09 8 1 -0.20 0.05 -0.03 0.16 0.08 0.06 0.23 -0.06 -0.23 9 6 -0.13 0.05 -0.02 0.00 -0.09 -0.07 -0.08 0.04 0.06 10 1 -0.13 -0.04 -0.10 0.02 -0.22 -0.11 -0.01 -0.17 0.09 11 1 -0.20 0.05 -0.03 -0.16 -0.08 -0.06 -0.23 0.06 0.23 12 6 0.10 0.01 0.04 -0.04 -0.01 -0.17 -0.01 0.15 0.02 13 1 0.41 0.00 0.17 -0.29 0.01 -0.30 0.10 0.14 0.12 14 6 0.03 -0.05 -0.01 0.02 0.00 -0.16 0.03 -0.05 -0.08 15 1 -0.27 -0.03 -0.17 0.28 -0.01 -0.11 -0.02 -0.06 -0.38 16 1 0.26 -0.12 0.08 -0.18 0.01 -0.21 0.12 -0.30 0.08 7 8 9 AU AG AU Frequencies -- 462.3883 622.5204 667.0518 Red. masses -- 1.9605 1.5441 1.4765 Frc consts -- 0.2470 0.3526 0.3871 IR Inten -- 2.6409 0.0000 29.5626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.10 -0.03 -0.01 0.03 0.02 0.01 -0.01 2 1 -0.18 0.05 0.33 0.31 -0.03 0.05 -0.28 0.02 -0.14 3 1 0.12 0.25 0.00 -0.50 -0.05 -0.05 0.47 -0.06 0.13 4 6 0.00 -0.13 0.00 0.11 0.03 0.08 -0.12 0.02 -0.04 5 1 0.09 -0.13 0.04 -0.22 0.05 0.03 0.20 0.00 0.01 6 6 0.01 0.06 -0.10 0.04 -0.01 0.03 0.05 -0.03 0.03 7 1 -0.03 0.28 -0.06 0.05 -0.19 -0.09 0.05 0.13 0.18 8 1 0.19 0.04 -0.29 -0.12 0.00 0.11 0.20 -0.03 0.06 9 6 0.01 0.06 -0.10 -0.04 0.01 -0.03 0.05 -0.03 0.03 10 1 -0.03 0.28 -0.06 -0.05 0.19 0.09 0.05 0.13 0.18 11 1 0.19 0.04 -0.29 0.12 0.00 -0.11 0.20 -0.03 0.06 12 6 0.00 -0.13 0.00 -0.11 -0.03 -0.08 -0.12 0.02 -0.04 13 1 0.09 -0.13 0.04 0.22 -0.05 -0.03 0.20 0.00 0.01 14 6 -0.02 0.03 0.10 0.03 0.01 -0.03 0.02 0.01 -0.01 15 1 -0.18 0.05 0.33 -0.31 0.03 -0.05 -0.28 0.02 -0.14 16 1 0.12 0.25 0.00 0.50 0.05 0.05 0.47 -0.06 0.13 10 11 12 AU AU AG Frequencies -- 786.9228 935.6264 938.8027 Red. masses -- 1.2222 2.1514 1.3691 Frc consts -- 0.4459 1.1096 0.7109 IR Inten -- 5.5333 3.0188 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.01 -0.04 -0.11 0.10 -0.03 -0.01 2 1 0.06 0.01 -0.10 0.02 -0.02 0.31 -0.44 0.01 0.08 3 1 -0.11 -0.05 -0.01 0.16 0.37 -0.32 -0.39 0.20 -0.25 4 6 0.04 0.01 0.00 0.03 -0.07 -0.07 -0.01 -0.01 -0.02 5 1 0.00 0.01 -0.09 -0.01 -0.07 0.05 -0.03 -0.02 0.11 6 6 -0.06 -0.05 0.04 -0.04 0.07 0.15 -0.03 0.05 0.01 7 1 -0.23 0.41 -0.16 -0.04 0.08 0.17 -0.01 -0.03 0.02 8 1 0.45 -0.06 0.05 -0.05 0.08 0.19 -0.08 0.06 0.09 9 6 -0.06 -0.05 0.04 -0.04 0.07 0.15 0.03 -0.05 -0.01 10 1 -0.23 0.41 -0.16 -0.04 0.08 0.17 0.01 0.03 -0.02 11 1 0.45 -0.06 0.05 -0.05 0.08 0.19 0.08 -0.06 -0.09 12 6 0.04 0.01 0.00 0.03 -0.07 -0.07 0.01 0.01 0.02 13 1 0.00 0.01 -0.09 -0.01 -0.07 0.05 0.03 0.02 -0.11 14 6 0.00 0.01 -0.02 0.01 -0.04 -0.11 -0.10 0.03 0.01 15 1 0.06 0.01 -0.10 0.02 -0.02 0.31 0.44 -0.01 -0.08 16 1 -0.11 -0.05 -0.01 0.16 0.37 -0.32 0.39 -0.20 0.25 13 14 15 AG AU AG Frequencies -- 940.5111 940.6924 997.7405 Red. masses -- 1.3992 1.3543 1.7088 Frc consts -- 0.7292 0.7061 1.0022 IR Inten -- 0.0000 97.3400 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.06 -0.12 0.01 -0.02 0.00 0.01 -0.05 2 1 -0.20 0.04 -0.38 0.49 -0.02 0.10 0.27 0.00 0.02 3 1 -0.29 -0.26 0.15 0.45 -0.06 0.16 -0.18 0.06 -0.13 4 6 -0.03 0.02 0.01 0.03 0.01 0.02 0.05 -0.04 -0.02 5 1 0.05 0.02 -0.21 0.01 0.01 0.00 0.26 -0.06 -0.12 6 6 0.03 -0.09 0.00 0.00 -0.01 -0.01 -0.09 -0.02 0.13 7 1 0.00 0.10 0.04 0.00 0.00 -0.03 -0.09 0.30 0.34 8 1 0.16 -0.11 -0.17 0.01 -0.01 -0.02 0.20 -0.04 0.00 9 6 -0.03 0.09 0.00 0.00 -0.01 -0.01 0.09 0.02 -0.13 10 1 0.00 -0.10 -0.04 0.00 0.00 -0.03 0.09 -0.30 -0.34 11 1 -0.16 0.11 0.17 0.01 -0.01 -0.02 -0.20 0.04 0.00 12 6 0.03 -0.02 -0.01 0.03 0.01 0.02 -0.05 0.04 0.02 13 1 -0.05 -0.02 0.21 0.01 0.01 0.00 -0.26 0.06 0.12 14 6 -0.05 -0.04 -0.06 -0.12 0.01 -0.02 0.00 -0.01 0.05 15 1 0.20 -0.04 0.38 0.49 -0.02 0.10 -0.27 0.00 -0.02 16 1 0.29 0.26 -0.15 0.45 -0.06 0.16 0.18 -0.06 0.13 16 17 18 AU AG AG Frequencies -- 1026.1687 1028.6884 1037.1675 Red. masses -- 1.0939 1.7031 1.9286 Frc consts -- 0.6787 1.0619 1.2223 IR Inten -- 32.2304 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 -0.01 -0.03 0.02 -0.01 0.00 2 1 -0.32 0.01 -0.02 -0.29 0.01 -0.02 0.17 -0.02 0.11 3 1 0.25 0.02 0.04 0.27 0.07 -0.02 -0.11 0.05 -0.07 4 6 0.06 0.01 0.02 0.04 -0.02 -0.01 -0.11 0.01 -0.03 5 1 -0.55 0.04 -0.08 -0.41 0.01 -0.14 0.51 -0.02 0.20 6 6 0.00 0.00 -0.01 0.10 -0.05 0.13 0.16 -0.04 0.05 7 1 -0.01 -0.05 -0.10 0.12 -0.05 0.17 0.17 -0.18 0.02 8 1 0.03 0.01 0.06 0.13 -0.04 0.24 -0.03 -0.02 0.18 9 6 0.00 0.00 -0.01 -0.10 0.05 -0.13 -0.16 0.04 -0.05 10 1 -0.01 -0.05 -0.10 -0.12 0.05 -0.17 -0.17 0.18 -0.02 11 1 0.03 0.01 0.06 -0.13 0.04 -0.24 0.03 0.02 -0.18 12 6 0.06 0.01 0.02 -0.04 0.02 0.01 0.11 -0.01 0.03 13 1 -0.55 0.04 -0.08 0.41 -0.01 0.14 -0.51 0.02 -0.20 14 6 -0.01 -0.01 0.00 0.00 0.01 0.03 -0.02 0.01 0.00 15 1 -0.32 0.01 -0.02 0.29 -0.01 0.02 -0.17 0.02 -0.11 16 1 0.25 0.02 0.04 -0.27 -0.07 0.02 0.11 -0.05 0.07 19 20 21 AU AG AU Frequencies -- 1065.6497 1199.4900 1247.2893 Red. masses -- 1.3499 2.0944 1.4103 Frc consts -- 0.9032 1.7754 1.2927 IR Inten -- 10.1210 0.0000 0.8675 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.01 0.01 -0.06 -0.05 0.01 -0.03 -0.04 2 1 -0.02 -0.04 0.29 -0.07 -0.03 0.26 -0.02 -0.02 0.14 3 1 0.01 0.17 -0.13 0.06 0.21 -0.18 0.01 0.14 -0.13 4 6 -0.04 0.08 0.02 -0.01 0.13 0.06 0.02 0.08 0.06 5 1 0.06 0.07 0.39 -0.06 0.13 0.29 -0.06 0.08 0.07 6 6 0.02 -0.04 -0.06 -0.02 -0.15 -0.02 -0.03 -0.06 -0.03 7 1 -0.05 -0.06 -0.30 -0.11 0.15 -0.08 0.07 0.11 0.45 8 1 0.13 -0.01 0.28 0.25 -0.17 -0.23 0.03 -0.11 -0.42 9 6 0.02 -0.04 -0.06 0.02 0.15 0.02 -0.03 -0.06 -0.03 10 1 -0.05 -0.06 -0.30 0.11 -0.15 0.08 0.07 0.11 0.45 11 1 0.13 -0.01 0.28 -0.25 0.17 0.23 0.03 -0.11 -0.42 12 6 -0.04 0.08 0.02 0.01 -0.13 -0.06 0.02 0.08 0.06 13 1 0.06 0.07 0.39 0.06 -0.13 -0.29 -0.06 0.08 0.07 14 6 0.00 -0.05 -0.01 -0.01 0.06 0.05 0.01 -0.03 -0.04 15 1 -0.02 -0.04 0.29 0.07 0.03 -0.26 -0.02 -0.02 0.14 16 1 0.01 0.17 -0.13 -0.06 -0.21 0.18 0.01 0.14 -0.13 22 23 24 AU AG AG Frequencies -- 1287.2955 1318.2679 1334.1603 Red. masses -- 1.2779 1.1103 1.2590 Frc consts -- 1.2477 1.1369 1.3204 IR Inten -- 4.8773 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 -0.01 -0.03 0.03 0.01 0.07 -0.01 2 1 -0.04 -0.02 0.07 -0.04 -0.03 0.14 0.07 0.06 -0.25 3 1 0.06 0.07 -0.06 -0.01 -0.06 0.04 -0.01 -0.02 0.03 4 6 -0.03 0.03 0.02 -0.01 0.01 -0.02 0.00 -0.07 -0.02 5 1 0.07 0.03 -0.18 0.10 0.01 -0.28 -0.13 -0.07 0.52 6 6 0.04 -0.01 0.08 -0.03 -0.02 0.03 -0.02 -0.04 0.01 7 1 -0.11 -0.03 -0.44 -0.19 0.03 -0.45 -0.11 0.03 -0.20 8 1 -0.14 -0.05 -0.45 0.15 0.01 0.35 0.13 -0.02 0.23 9 6 0.04 -0.01 0.08 0.03 0.02 -0.03 0.02 0.04 -0.01 10 1 -0.11 -0.03 -0.44 0.19 -0.03 0.45 0.11 -0.03 0.20 11 1 -0.14 -0.05 -0.45 -0.15 -0.01 -0.35 -0.13 0.02 -0.23 12 6 -0.03 0.03 0.02 0.01 -0.01 0.02 0.00 0.07 0.02 13 1 0.07 0.03 -0.18 -0.10 -0.01 0.28 0.13 0.07 -0.52 14 6 0.00 -0.03 -0.01 0.01 0.03 -0.03 -0.01 -0.07 0.01 15 1 -0.04 -0.02 0.07 0.04 0.03 -0.14 -0.07 -0.06 0.25 16 1 0.06 0.07 -0.06 0.01 0.06 -0.04 0.01 0.02 -0.03 25 26 27 AU AG AG Frequencies -- 1337.1518 1377.7848 1467.3495 Red. masses -- 1.2443 1.3965 1.1820 Frc consts -- 1.3108 1.5620 1.4995 IR Inten -- 1.1157 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.03 -0.01 -0.01 0.01 -0.01 -0.02 0.01 2 1 0.08 0.06 -0.30 -0.01 -0.01 0.13 0.11 -0.03 -0.39 3 1 0.02 0.06 -0.03 -0.05 -0.11 0.07 0.08 0.40 -0.22 4 6 -0.01 -0.06 0.01 0.02 0.01 -0.02 -0.02 -0.01 0.07 5 1 -0.15 -0.06 0.55 0.01 0.02 0.01 0.06 -0.01 -0.17 6 6 0.01 -0.02 0.03 -0.02 -0.03 -0.12 -0.01 0.01 -0.03 7 1 -0.03 -0.01 -0.08 0.14 -0.01 0.41 0.04 -0.18 -0.01 8 1 -0.03 -0.04 -0.20 0.22 0.02 0.46 0.19 0.00 0.09 9 6 0.01 -0.02 0.03 0.02 0.03 0.12 0.01 -0.01 0.03 10 1 -0.03 -0.01 -0.08 -0.14 0.01 -0.41 -0.04 0.18 0.01 11 1 -0.03 -0.04 -0.20 -0.22 -0.02 -0.46 -0.19 0.00 -0.09 12 6 -0.01 -0.06 0.01 -0.02 -0.01 0.02 0.02 0.01 -0.07 13 1 -0.15 -0.06 0.55 -0.01 -0.02 -0.01 -0.06 0.01 0.17 14 6 0.01 0.07 -0.03 0.01 0.01 -0.01 0.01 0.02 -0.01 15 1 0.08 0.06 -0.30 0.01 0.01 -0.13 -0.11 0.03 0.39 16 1 0.02 0.06 -0.03 0.05 0.11 -0.07 -0.08 -0.40 0.22 28 29 30 AU AG AU Frequencies -- 1470.1342 1502.9448 1515.6447 Red. masses -- 1.1844 1.1132 1.1069 Frc consts -- 1.5083 1.4815 1.4981 IR Inten -- 1.9107 0.0000 9.2699 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 2 1 -0.11 0.03 0.41 -0.02 0.01 0.12 0.01 -0.01 -0.08 3 1 -0.08 -0.42 0.23 -0.03 -0.13 0.07 0.02 0.08 -0.04 4 6 0.02 0.01 -0.07 0.00 0.00 -0.02 0.00 0.00 0.01 5 1 -0.06 0.01 0.20 0.00 0.00 0.05 -0.01 0.00 -0.02 6 6 0.01 -0.01 0.03 -0.04 0.04 0.03 0.04 -0.04 -0.02 7 1 -0.04 0.12 0.01 0.09 -0.47 -0.02 -0.09 0.48 0.00 8 1 -0.11 -0.01 -0.08 0.43 -0.01 -0.20 -0.46 0.01 0.16 9 6 0.01 -0.01 0.03 0.04 -0.04 -0.03 0.04 -0.04 -0.02 10 1 -0.04 0.12 0.01 -0.09 0.47 0.02 -0.09 0.48 0.00 11 1 -0.11 -0.01 -0.08 -0.43 0.01 0.20 -0.46 0.01 0.16 12 6 0.02 0.01 -0.07 0.00 0.00 0.02 0.00 0.00 0.01 13 1 -0.06 0.01 0.20 0.00 0.00 -0.05 -0.01 0.00 -0.02 14 6 0.01 0.02 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 15 1 -0.11 0.03 0.41 0.02 -0.01 -0.12 0.01 -0.01 -0.08 16 1 -0.08 -0.42 0.23 0.03 0.13 -0.07 0.02 0.08 -0.04 31 32 33 AG AU AG Frequencies -- 1712.0217 1715.3572 3017.6989 Red. masses -- 4.3693 4.4158 1.0616 Frc consts -- 7.5454 7.6554 5.6960 IR Inten -- 0.0000 31.6311 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.12 0.22 0.06 0.12 -0.22 0.00 0.00 0.00 2 1 0.07 -0.17 -0.31 -0.07 0.17 0.31 0.00 0.01 0.00 3 1 0.01 0.33 0.01 -0.01 -0.32 -0.02 0.00 0.00 0.00 4 6 0.08 0.10 -0.26 -0.07 -0.10 0.27 0.00 0.00 0.00 5 1 -0.06 0.13 0.25 0.06 -0.13 -0.26 0.00 -0.01 0.00 6 6 -0.01 0.00 0.04 0.01 0.00 -0.05 -0.05 0.01 0.01 7 1 0.00 0.02 0.10 0.01 -0.02 -0.06 0.58 0.16 -0.18 8 1 0.02 -0.02 -0.11 -0.01 0.02 0.14 -0.02 -0.32 0.04 9 6 0.01 0.00 -0.04 0.01 0.00 -0.05 0.05 -0.01 -0.01 10 1 0.00 -0.02 -0.10 0.01 -0.02 -0.06 -0.58 -0.16 0.18 11 1 -0.02 0.02 0.11 -0.01 0.02 0.14 0.02 0.32 -0.04 12 6 -0.08 -0.10 0.26 -0.07 -0.10 0.27 0.00 0.00 0.00 13 1 0.06 -0.13 -0.25 0.06 -0.13 -0.26 0.00 0.01 0.00 14 6 0.06 0.12 -0.22 0.06 0.12 -0.22 0.00 0.00 0.00 15 1 -0.07 0.17 0.31 -0.07 0.17 0.31 0.00 -0.01 0.00 16 1 -0.01 -0.33 -0.01 -0.01 -0.32 -0.02 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3026.9355 3054.1858 3074.7243 Red. masses -- 1.0609 1.0980 1.1027 Frc consts -- 5.7269 6.0343 6.1423 IR Inten -- 49.2012 0.0000 34.8033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.01 0.00 0.00 0.06 0.00 -0.01 -0.11 0.00 6 6 -0.04 0.02 0.01 0.03 0.06 -0.01 -0.03 -0.06 0.01 7 1 0.55 0.15 -0.17 -0.29 -0.06 0.09 0.35 0.08 -0.11 8 1 -0.03 -0.38 0.04 -0.02 -0.63 0.06 0.02 0.58 -0.06 9 6 -0.04 0.02 0.01 -0.03 -0.06 0.01 -0.03 -0.06 0.01 10 1 0.55 0.15 -0.17 0.29 0.06 -0.09 0.35 0.08 -0.11 11 1 -0.03 -0.38 0.04 0.02 0.63 -0.06 0.02 0.58 -0.06 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.01 0.00 0.00 -0.06 0.00 -0.01 -0.11 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 37 38 39 AG AU AU Frequencies -- 3132.2288 3133.1699 3149.9188 Red. masses -- 1.0839 1.0839 1.0651 Frc consts -- 6.2652 6.2689 6.2264 IR Inten -- 0.0000 56.3884 14.9032 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.03 -0.03 2 1 0.00 0.09 0.00 0.00 0.08 0.00 -0.03 -0.56 0.01 3 1 0.03 -0.08 -0.14 0.03 -0.08 -0.13 -0.08 0.21 0.34 4 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 -0.02 0.01 5 1 0.03 0.68 0.01 0.03 0.67 0.01 0.01 0.15 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.03 0.01 -0.01 0.05 0.01 -0.02 0.01 0.00 0.00 8 1 0.00 0.04 0.00 0.00 0.10 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.03 -0.01 0.01 0.05 0.01 -0.02 0.01 0.00 0.00 11 1 0.00 -0.04 0.00 0.00 0.10 -0.01 0.00 0.00 0.00 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 -0.02 0.01 13 1 -0.03 -0.68 -0.01 0.03 0.67 0.01 0.01 0.15 0.00 14 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.03 -0.03 15 1 0.00 -0.09 0.00 0.00 0.08 0.00 -0.03 -0.56 0.01 16 1 -0.03 0.08 0.14 0.03 -0.08 -0.13 -0.08 0.21 0.34 40 41 42 AG AG AU Frequencies -- 3150.1580 3229.2729 3229.3022 Red. masses -- 1.0654 1.1154 1.1154 Frc consts -- 6.2290 6.8529 6.8532 IR Inten -- 0.0000 0.0000 43.2032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.03 0.01 -0.06 -0.04 -0.01 0.06 0.04 2 1 0.03 0.56 -0.01 0.03 0.42 -0.02 -0.03 -0.42 0.02 3 1 0.08 -0.21 -0.34 -0.11 0.27 0.48 0.11 -0.27 -0.47 4 6 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 -0.01 -0.16 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 6 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.01 0.16 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 14 6 0.01 0.03 -0.03 -0.01 0.06 0.04 -0.01 0.06 0.04 15 1 -0.03 -0.56 0.01 -0.03 -0.42 0.02 -0.03 -0.42 0.02 16 1 -0.08 0.21 0.34 0.11 -0.27 -0.48 0.11 -0.27 -0.47 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.471931357.167671378.81326 X 0.00538 0.00580 0.99997 Y 0.00336 0.99998 -0.00582 Z 0.99998 -0.00339 -0.00536 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78403 0.06382 0.06282 Rotational constants (GHZ): 16.33665 1.32978 1.30891 Zero-point vibrational energy 373071.0 (Joules/Mol) 89.16610 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.65 116.13 174.94 317.10 502.36 (Kelvin) 566.16 665.27 895.67 959.74 1132.21 1346.16 1350.73 1353.18 1353.44 1435.52 1476.43 1480.05 1492.25 1533.23 1725.80 1794.57 1852.13 1896.69 1919.56 1923.86 1982.32 2111.19 2115.19 2162.40 2180.67 2463.21 2468.01 4341.79 4355.08 4394.29 4423.84 4506.57 4507.93 4532.02 4532.37 4646.20 4646.24 Zero-point correction= 0.142095 (Hartree/Particle) Thermal correction to Energy= 0.149451 Thermal correction to Enthalpy= 0.150395 Thermal correction to Gibbs Free Energy= 0.110520 Sum of electronic and zero-point Energies= -234.481085 Sum of electronic and thermal Energies= -234.473729 Sum of electronic and thermal Enthalpies= -234.472785 Sum of electronic and thermal Free Energies= -234.512661 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 93.782 25.532 83.925 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.827 Vibrational 92.004 19.571 17.969 Vibration 1 0.599 1.966 4.022 Vibration 2 0.600 1.962 3.873 Vibration 3 0.609 1.931 3.075 Vibration 4 0.647 1.810 1.956 Vibration 5 0.726 1.577 1.170 Vibration 6 0.761 1.484 0.987 Vibration 7 0.820 1.333 0.759 Q Log10(Q) Ln(Q) Total Bot 0.146099D-50 -50.835352 -117.052724 Total V=0 0.334022D+15 14.523775 33.442227 Vib (Bot) 0.307120D-63 -63.512691 -146.243376 Vib (Bot) 1 0.275474D+01 0.440081 1.013324 Vib (Bot) 2 0.255119D+01 0.406742 0.936559 Vib (Bot) 3 0.168011D+01 0.225338 0.518860 Vib (Bot) 4 0.897345D+00 -0.047041 -0.108315 Vib (Bot) 5 0.528702D+00 -0.276789 -0.637330 Vib (Bot) 6 0.455093D+00 -0.341900 -0.787254 Vib (Bot) 7 0.367119D+00 -0.435193 -1.002068 Vib (V=0) 0.702159D+02 1.846436 4.251575 Vib (V=0) 1 0.329975D+01 0.518481 1.193847 Vib (V=0) 2 0.309972D+01 0.491323 1.131313 Vib (V=0) 3 0.225293D+01 0.352748 0.812233 Vib (V=0) 4 0.152724D+01 0.183908 0.423464 Vib (V=0) 5 0.122769D+01 0.089087 0.205131 Vib (V=0) 6 0.117610D+01 0.070444 0.162203 Vib (V=0) 7 0.112030D+01 0.049336 0.113600 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162758D+06 5.211542 12.000019 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015107 0.000012375 -0.000014668 2 1 0.000022277 -0.000008149 0.000003151 3 1 0.000010066 -0.000007256 0.000008206 4 6 -0.000014033 -0.000006577 0.000030126 5 1 0.000002714 -0.000000527 -0.000006787 6 6 0.000017364 -0.000010436 -0.000043379 7 1 -0.000012316 -0.000017277 -0.000008494 8 1 -0.000003236 0.000008110 0.000012495 9 6 -0.000017364 0.000010436 0.000043379 10 1 0.000012316 0.000017277 0.000008494 11 1 0.000003236 -0.000008110 -0.000012495 12 6 0.000014033 0.000006577 -0.000030126 13 1 -0.000002714 0.000000527 0.000006787 14 6 0.000015107 -0.000012375 0.000014668 15 1 -0.000022277 0.000008149 -0.000003151 16 1 -0.000010066 0.000007256 -0.000008206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043379 RMS 0.000015328 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. ITU= 0 Eigenvalues --- 0.00055 0.00068 0.00135 0.00354 0.01132 Eigenvalues --- 0.01250 0.01449 0.02816 0.02941 0.03439 Eigenvalues --- 0.04553 0.04810 0.05967 0.06142 0.06626 Eigenvalues --- 0.07562 0.08160 0.08715 0.08815 0.11634 Eigenvalues --- 0.12936 0.14109 0.15143 0.17116 0.17207 Eigenvalues --- 0.20181 0.21388 0.24035 0.30727 0.42960 Eigenvalues --- 0.50811 0.58077 0.58324 0.69457 0.74121 Eigenvalues --- 0.81155 0.82077 0.83697 0.94781 0.96317 Eigenvalues --- 1.44957 1.44980 Angle between quadratic step and forces= 77.87 degrees. ClnCor: largest displacement from symmetrization is 2.12D-11 for atom 15. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.39D-17 for atom 10. TrRot= 0.000000 0.000000 0.000000 0.000004 -0.000024 0.000004 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.28430 -0.00002 0.00000 0.00090 0.00076 -0.28354 Y1 -0.38007 0.00001 0.00000 -0.00006 -0.00007 -0.38014 Z1 5.68227 -0.00001 0.00000 0.00117 0.00117 5.68344 X2 -0.41118 0.00002 0.00000 0.00401 0.00389 -0.40729 Y2 -2.43270 -0.00001 0.00000 -0.00023 -0.00024 -2.43294 Z2 5.76036 0.00000 0.00000 0.00229 0.00228 5.76264 X3 -0.68527 0.00001 0.00000 0.00098 0.00079 -0.68448 Y3 0.63330 -0.00001 0.00000 0.00012 0.00012 0.63342 Z3 7.42404 0.00001 0.00000 0.00109 0.00107 7.42512 X4 0.34150 -0.00001 0.00000 -0.00172 -0.00181 0.33969 Y4 0.83005 -0.00001 0.00000 -0.00036 -0.00036 0.82970 Z4 3.55444 0.00003 0.00000 0.00026 0.00027 3.55471 X5 0.44207 0.00000 0.00000 -0.00403 -0.00414 0.43793 Y5 2.89170 0.00000 0.00000 -0.00023 -0.00023 2.89147 Z5 3.57424 -0.00001 0.00000 -0.00095 -0.00094 3.57330 X6 0.91682 0.00002 0.00000 -0.00130 -0.00133 0.91549 Y6 -0.41344 -0.00001 0.00000 -0.00106 -0.00106 -0.41450 Z6 1.06260 -0.00004 0.00000 0.00060 0.00062 1.06322 X7 2.85227 -0.00001 0.00000 -0.00028 -0.00030 2.85197 Y7 0.06585 -0.00002 0.00000 -0.00365 -0.00363 0.06222 Z7 0.47468 -0.00001 0.00000 0.00192 0.00199 0.47666 X8 0.85076 0.00000 0.00000 -0.00399 -0.00400 0.84676 Y8 -2.47693 0.00001 0.00000 -0.00093 -0.00092 -2.47785 Z8 1.27722 0.00001 0.00000 0.00093 0.00095 1.27818 X9 -0.91682 -0.00002 0.00000 0.00130 0.00133 -0.91549 Y9 0.41344 0.00001 0.00000 0.00106 0.00106 0.41450 Z9 -1.06260 0.00004 0.00000 -0.00060 -0.00062 -1.06322 X10 -2.85227 0.00001 0.00000 0.00028 0.00030 -2.85197 Y10 -0.06585 0.00002 0.00000 0.00365 0.00363 -0.06222 Z10 -0.47468 0.00001 0.00000 -0.00192 -0.00199 -0.47666 X11 -0.85076 0.00000 0.00000 0.00399 0.00400 -0.84676 Y11 2.47693 -0.00001 0.00000 0.00093 0.00092 2.47785 Z11 -1.27722 -0.00001 0.00000 -0.00093 -0.00095 -1.27818 X12 -0.34150 0.00001 0.00000 0.00172 0.00181 -0.33969 Y12 -0.83005 0.00001 0.00000 0.00036 0.00036 -0.82970 Z12 -3.55444 -0.00003 0.00000 -0.00026 -0.00027 -3.55471 X13 -0.44207 0.00000 0.00000 0.00403 0.00414 -0.43793 Y13 -2.89170 0.00000 0.00000 0.00023 0.00023 -2.89147 Z13 -3.57424 0.00001 0.00000 0.00095 0.00094 -3.57330 X14 0.28430 0.00002 0.00000 -0.00090 -0.00076 0.28354 Y14 0.38007 -0.00001 0.00000 0.00006 0.00007 0.38014 Z14 -5.68227 0.00001 0.00000 -0.00117 -0.00117 -5.68344 X15 0.41118 -0.00002 0.00000 -0.00401 -0.00389 0.40729 Y15 2.43270 0.00001 0.00000 0.00023 0.00024 2.43294 Z15 -5.76036 0.00000 0.00000 -0.00229 -0.00228 -5.76264 X16 0.68527 -0.00001 0.00000 -0.00098 -0.00079 0.68448 Y16 -0.63330 0.00001 0.00000 -0.00012 -0.00012 -0.63342 Z16 -7.42404 -0.00001 0.00000 -0.00109 -0.00107 -7.42512 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004143 0.001800 NO RMS Displacement 0.001870 0.001200 NO Predicted change in Energy=-1.380172D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-268|Freq|RB3LYP|6-31+G(d)|C6H10|LL4010|29-Nov-2012|0||# freq b3lyp/6-31+g(d) geom=connectivity||Title Card Required||0,1|C,-0. 15044764,-0.20112569,3.00692857|H,-0.21758498,-1.28732997,3.0482522|H, -0.36262741,0.33512968,3.92863537|C,0.18071541,0.43924555,1.8809285|H, 0.2339339,1.53022188,1.8914075|C,0.48515919,-0.21878443,0.56230377|H,1 .50935669,0.03484642,0.25118916|H,0.45020151,-1.31073568,0.67587664|C, -0.48515919,0.21878443,-0.56230377|H,-1.50935669,-0.03484642,-0.251189 16|H,-0.45020151,1.31073568,-0.67587664|C,-0.18071541,-0.43924555,-1.8 809285|H,-0.2339339,-1.53022188,-1.8914075|C,0.15044764,0.20112569,-3. 00692857|H,0.21758498,1.28732997,-3.0482522|H,0.36262741,-0.33512968,- 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Job cpu time: 0 days 0 hours 4 minutes 50.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 15:00:29 2012.