Entering Link 1 = C:\G09W\l1.exe PID= 5628. 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 04-Mar-2013 ****************************************** %chk=H:\3rdyearlabsmod3\1_5_hexadiene\1_5_hexadiene_gauche\1_5_hexadiene_gauche_ DFT_6_31G_d_freq.chk --------------------------------------- # freq b3lyp/6-31g(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=1,11=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; --------------------------------------- 1-5 hexadiene HF gauche 6-31G frequency --------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.68587 -1.00866 0.57097 H -0.89601 -1.15483 1.30225 H -2.51601 -1.70898 0.60915 C -0.57945 1.02189 -0.50364 C 0.57945 1.02189 0.50364 H -0.17461 0.96924 -1.52575 H -1.0789 2.00101 -0.45097 H 1.0789 2.00101 0.45097 H 0.17461 0.96924 1.52575 C 1.64263 -0.0376 0.34162 C 1.68587 -1.00866 -0.57097 H 2.46347 0.03973 1.05706 H 0.89601 -1.15483 -1.30225 H 2.51601 -1.70898 -0.60915 C -1.64263 -0.0376 -0.34162 H -2.46347 0.03973 -1.05706 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 -1.685872 -1.008656 0.570969 2 1 0 -0.896010 -1.154831 1.302254 3 1 0 -2.516009 -1.708982 0.609150 4 6 0 -0.579449 1.021892 -0.503636 5 6 0 0.579449 1.021892 0.503636 6 1 0 -0.174607 0.969245 -1.525751 7 1 0 -1.078899 2.001012 -0.450969 8 1 0 1.078899 2.001012 0.450969 9 1 0 0.174607 0.969245 1.525751 10 6 0 1.642626 -0.037598 0.341624 11 6 0 1.685872 -1.008656 -0.570969 12 1 0 2.463474 0.039729 1.057058 13 1 0 0.896010 -1.154832 -1.302254 14 1 0 2.516009 -1.708983 -0.609150 15 6 0 -1.642626 -0.037598 -0.341624 16 1 0 -2.463474 0.039729 -1.057058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086291 0.000000 3 H 1.086758 1.847126 0.000000 4 C 2.549917 2.845975 3.527922 0.000000 5 C 3.042916 2.748253 4.129246 1.535461 0.000000 6 H 3.254574 3.609673 4.148840 1.100631 2.165591 7 H 3.235874 3.614774 4.117426 1.100409 2.149434 8 H 4.088577 3.818940 5.168409 2.149434 1.100409 9 H 2.878382 2.389115 3.905441 2.165591 1.100631 10 C 3.474831 2.935250 4.489916 2.602806 1.509673 11 C 3.559872 3.193188 4.420288 3.042916 2.549917 12 H 4.307258 3.573966 5.296591 3.558060 2.195557 13 H 3.193188 3.161455 3.949991 2.748253 2.845975 14 H 4.420288 3.949991 5.177400 4.129246 3.527922 15 C 1.333286 2.123201 2.111941 1.509673 2.602806 16 H 2.086683 3.074129 2.415988 2.195557 3.558060 6 7 8 9 10 6 H 0.000000 7 H 1.742827 0.000000 8 H 2.557977 2.338714 0.000000 9 H 3.071420 2.557977 1.742827 0.000000 10 C 2.793413 3.491537 2.117941 2.137982 0.000000 11 C 2.878382 4.088577 3.235874 3.254574 1.333286 12 H 3.807148 4.320785 2.476091 2.514476 1.091612 13 H 2.389115 3.818940 3.614774 3.609673 2.123201 14 H 3.905442 5.168409 4.117426 4.148840 2.111941 15 C 2.137982 2.117941 3.491537 2.793413 3.355548 16 H 2.514476 2.476091 4.320785 3.807148 4.338473 11 12 13 14 15 11 C 0.000000 12 H 2.086683 0.000000 13 H 1.086291 3.074129 0.000000 14 H 1.086758 2.415988 1.847126 0.000000 15 C 3.474831 4.338473 2.935250 4.489916 0.000000 16 H 4.307258 5.361372 3.573966 5.296590 1.091612 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.133055 -1.372719 -1.008656 2 1 0 1.535733 -0.374465 -1.154831 3 1 0 1.463886 -2.135042 -1.708982 4 6 0 -0.264713 -0.720651 1.021892 5 6 0 0.264713 0.720651 1.021892 6 1 0 -1.363982 -0.705661 0.969245 7 1 0 -0.037914 -1.168742 2.001012 8 1 0 0.037914 1.168742 2.001012 9 1 0 1.363982 0.705661 0.969245 10 6 0 -0.264713 1.656760 -0.037598 11 6 0 -1.133055 1.372719 -1.008656 12 1 0 0.112132 2.678340 0.039729 13 1 0 -1.535733 0.374465 -1.154831 14 1 0 -1.463886 2.135042 -1.708982 15 6 0 0.264713 -1.656760 -0.037598 16 1 0 -0.112132 -2.678340 0.039729 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2492490 2.5488298 2.1224366 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 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 222.0930128815 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758451. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607878008 A.U. after 13 cycles Convg = 0.4009D-08 -V/T = 2.0103 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. 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. Keep R1 ints in memory in canonical form, NReq=19463297. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 5.71D+01 4.06D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.09D+01 9.73D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 1.84D-01 5.06D-02. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D-03 6.08D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 2.26D-06 1.76D-04. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 2.61D-09 6.67D-06. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 3.09D-12 2.45D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 3.69D-15 9.74D-09. Inverted reduced A of dimension 164 with in-core refinement. Isotropic polarizability for W= 0.000000 59.88 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 (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18796 -10.18775 -10.18495 -10.18495 -10.17094 Alpha occ. eigenvalues -- -10.17094 -0.80862 -0.75932 -0.70730 -0.64568 Alpha occ. eigenvalues -- -0.55645 -0.51953 -0.47565 -0.46778 -0.42458 Alpha occ. eigenvalues -- -0.41809 -0.38995 -0.37872 -0.35220 -0.33625 Alpha occ. eigenvalues -- -0.32425 -0.25714 -0.23984 Alpha virt. eigenvalues -- 0.02753 0.03241 0.09556 0.12031 0.13605 Alpha virt. eigenvalues -- 0.14460 0.15850 0.17733 0.18348 0.19809 Alpha virt. eigenvalues -- 0.20044 0.20567 0.22020 0.29605 0.31105 Alpha virt. eigenvalues -- 0.36157 0.40283 0.48209 0.51686 0.53138 Alpha virt. eigenvalues -- 0.55680 0.56392 0.61230 0.61308 0.64556 Alpha virt. eigenvalues -- 0.64563 0.66017 0.67759 0.68819 0.72286 Alpha virt. eigenvalues -- 0.72335 0.78380 0.85264 0.85615 0.86481 Alpha virt. eigenvalues -- 0.87534 0.88775 0.90527 0.91689 0.93761 Alpha virt. eigenvalues -- 0.95904 0.96523 0.98105 1.01828 1.01932 Alpha virt. eigenvalues -- 1.12367 1.13659 1.21920 1.22986 1.37563 Alpha virt. eigenvalues -- 1.42954 1.46991 1.52965 1.54582 1.70047 Alpha virt. eigenvalues -- 1.70619 1.74373 1.77702 1.81475 1.89546 Alpha virt. eigenvalues -- 1.94163 1.96083 1.96850 1.99790 2.11576 Alpha virt. eigenvalues -- 2.13204 2.13439 2.17751 2.26173 2.30780 Alpha virt. eigenvalues -- 2.35161 2.38321 2.42118 2.46622 2.47401 Alpha virt. eigenvalues -- 2.51250 2.57565 2.76802 2.84236 2.88180 Alpha virt. eigenvalues -- 2.94388 4.11398 4.12771 4.20702 4.26034 Alpha virt. eigenvalues -- 4.39723 4.56207 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999875 0.366601 0.364875 -0.045879 -0.007067 0.000549 2 H 0.366601 0.563404 -0.043906 -0.014580 0.005088 0.000098 3 H 0.364875 -0.043906 0.573689 0.005728 -0.000076 -0.000160 4 C -0.045879 -0.014580 0.005728 5.036101 0.367163 0.361757 5 C -0.007067 0.005088 -0.000076 0.367163 5.036101 -0.037961 6 H 0.000549 0.000098 -0.000160 0.361757 -0.037961 0.601824 7 H 0.000630 0.000110 -0.000165 0.364152 -0.032137 -0.039384 8 H 0.000205 0.000020 -0.000001 -0.032137 0.364152 -0.002230 9 H 0.004567 0.000541 -0.000096 -0.037961 0.361757 0.006193 10 C -0.002072 0.002677 0.000055 -0.038014 0.390111 -0.006319 11 C -0.002273 0.002261 0.000043 -0.007067 -0.045879 0.004567 12 H -0.000049 0.000046 0.000000 0.004455 -0.053626 0.000079 13 H 0.002261 -0.000127 0.000031 0.005088 -0.014580 0.000541 14 H 0.000043 0.000031 -0.000001 -0.000076 0.005728 -0.000096 15 C 0.697915 -0.030896 -0.025222 0.390111 -0.038014 -0.038524 16 H -0.048563 0.006097 -0.009355 -0.053626 0.004455 -0.000834 7 8 9 10 11 12 1 C 0.000630 0.000205 0.004567 -0.002072 -0.002273 -0.000049 2 H 0.000110 0.000020 0.000541 0.002677 0.002261 0.000046 3 H -0.000165 -0.000001 -0.000096 0.000055 0.000043 0.000000 4 C 0.364152 -0.032137 -0.037961 -0.038014 -0.007067 0.004455 5 C -0.032137 0.364152 0.361757 0.390111 -0.045879 -0.053626 6 H -0.039384 -0.002230 0.006193 -0.006319 0.004567 0.000079 7 H 0.602003 -0.005714 -0.002230 0.004444 0.000205 -0.000146 8 H -0.005714 0.602003 -0.039384 -0.035928 0.000630 -0.001569 9 H -0.002230 -0.039384 0.601824 -0.038524 0.000549 -0.000834 10 C 0.004444 -0.035928 -0.038524 4.774247 0.697915 0.366648 11 C 0.000205 0.000630 0.000549 0.697915 4.999875 -0.048563 12 H -0.000146 -0.001569 -0.000834 0.366648 -0.048563 0.615113 13 H 0.000020 0.000110 0.000098 -0.030896 0.366601 0.006097 14 H -0.000001 -0.000165 -0.000160 -0.025222 0.364875 -0.009355 15 C -0.035928 0.004444 -0.006319 -0.001475 -0.002072 -0.000038 16 H -0.001569 -0.000146 0.000079 -0.000038 -0.000049 0.000003 13 14 15 16 1 C 0.002261 0.000043 0.697915 -0.048563 2 H -0.000127 0.000031 -0.030896 0.006097 3 H 0.000031 -0.000001 -0.025222 -0.009355 4 C 0.005088 -0.000076 0.390111 -0.053626 5 C -0.014580 0.005728 -0.038014 0.004455 6 H 0.000541 -0.000096 -0.038524 -0.000834 7 H 0.000020 -0.000001 -0.035928 -0.001569 8 H 0.000110 -0.000165 0.004444 -0.000146 9 H 0.000098 -0.000160 -0.006319 0.000079 10 C -0.030896 -0.025222 -0.001475 -0.000038 11 C 0.366601 0.364875 -0.002072 -0.000049 12 H 0.006097 -0.009355 -0.000038 0.000003 13 H 0.563404 -0.043906 0.002677 0.000046 14 H -0.043906 0.573689 0.000055 0.000000 15 C 0.002677 0.000055 4.774247 0.366648 16 H 0.000046 0.000000 0.366648 0.615113 Mulliken atomic charges: 1 1 C -0.331618 2 H 0.142534 3 H 0.134559 4 C -0.305215 5 C -0.305215 6 H 0.149899 7 H 0.145710 8 H 0.145710 9 H 0.149899 10 C -0.057609 11 C -0.331618 12 H 0.121740 13 H 0.142534 14 H 0.134559 15 C -0.057609 16 H 0.121740 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054524 4 C -0.009606 5 C -0.009606 10 C 0.064130 11 C -0.054524 15 C 0.064130 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.112710 2 H 0.033724 3 H 0.015110 4 C 0.091422 5 C 0.091422 6 H -0.035251 7 H -0.049791 8 H -0.049791 9 H -0.035251 10 C 0.081441 11 C -0.112710 12 H -0.023945 13 H 0.033724 14 H 0.015110 15 C 0.081441 16 H -0.023945 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.063876 2 H 0.000000 3 H 0.000000 4 C 0.006380 5 C 0.006380 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.057497 11 C -0.063876 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.057497 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 663.4922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5505 Tot= 0.5505 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9614 YY= -36.6129 ZZ= -37.5285 XY= 1.4577 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2605 YY= 1.0880 ZZ= 0.1724 XY= 1.4577 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.5658 XYY= 0.0000 XXY= 0.0000 XXZ= -2.4021 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.7196 XYZ= 3.2539 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -191.4831 YYYY= -454.0682 ZZZZ= -246.7008 XXXY= 74.0234 XXXZ= 0.0000 YYYX= 69.7221 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -115.7522 XXZZ= -68.9034 YYZZ= -115.0053 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 15.9473 N-N= 2.220930128815D+02 E-N=-9.862301987914D+02 KE= 2.322130186012D+02 Symmetry A KE= 1.172369590546D+02 Symmetry B KE= 1.149760595466D+02 Exact polarizability: 53.922 1.104 61.528 0.000 0.000 64.186 Approx polarizability: 83.773 8.760 77.603 0.000 0.000 95.938 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 --- -13.8394 -12.4189 -0.0004 -0.0001 0.0003 9.7734 Low frequencies --- 90.1862 136.4490 145.3442 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A B A Frequencies -- 90.1309 136.4185 145.3442 Red. masses -- 2.4910 1.7404 2.4472 Frc consts -- 0.0119 0.0191 0.0305 IR Inten -- 0.0092 0.3289 0.0405 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.09 0.12 0.05 -0.07 0.04 -0.02 0.17 0.01 2 1 0.41 -0.16 0.27 0.33 -0.15 0.20 0.14 0.13 0.23 3 1 0.17 -0.10 0.12 -0.09 -0.06 -0.03 -0.10 0.25 -0.12 4 6 -0.03 0.01 -0.07 0.06 0.03 0.01 0.01 0.00 0.07 5 6 0.03 -0.01 -0.07 0.06 0.03 -0.01 -0.01 0.00 0.07 6 1 -0.03 0.05 -0.08 0.05 0.06 0.15 0.00 -0.01 0.21 7 1 -0.07 0.00 -0.06 0.18 -0.01 -0.03 0.14 -0.06 0.01 8 1 0.07 0.00 -0.06 0.18 -0.01 0.03 -0.14 0.06 0.01 9 1 0.03 -0.05 -0.08 0.05 0.06 -0.15 0.00 0.01 0.21 10 6 0.04 0.00 -0.06 -0.11 0.04 0.08 0.11 -0.11 -0.09 11 6 -0.19 0.09 0.12 0.05 -0.07 -0.04 0.02 -0.17 0.01 12 1 0.24 -0.06 -0.20 -0.38 0.13 0.24 0.27 -0.15 -0.30 13 1 -0.41 0.16 0.27 0.33 -0.15 -0.20 -0.14 -0.13 0.23 14 1 -0.17 0.10 0.12 -0.09 -0.06 0.03 0.10 -0.25 -0.12 15 6 -0.04 0.00 -0.06 -0.11 0.04 -0.08 -0.11 0.11 -0.09 16 1 -0.24 0.06 -0.20 -0.38 0.13 -0.24 -0.27 0.15 -0.30 4 5 6 A B A Frequencies -- 259.3863 277.2543 487.7649 Red. masses -- 1.9149 2.5228 2.2186 Frc consts -- 0.0759 0.1143 0.3110 IR Inten -- 0.4618 0.3701 0.0989 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 -0.05 -0.03 0.14 0.12 -0.03 0.03 0.08 2 1 0.16 -0.17 -0.04 -0.07 0.19 0.32 -0.27 0.15 0.29 3 1 -0.14 -0.14 -0.09 0.02 0.30 -0.03 0.23 0.23 -0.01 4 6 0.13 -0.05 0.07 0.04 -0.11 0.11 0.04 -0.05 -0.08 5 6 -0.13 0.05 0.07 0.04 -0.11 -0.11 -0.04 0.05 -0.08 6 1 0.12 -0.24 0.31 0.04 -0.15 0.29 0.03 -0.12 0.16 7 1 0.41 -0.02 0.02 0.25 -0.03 0.11 0.26 0.07 -0.07 8 1 -0.41 0.02 0.02 0.25 -0.03 -0.11 -0.26 -0.07 -0.07 9 1 -0.12 0.24 0.31 0.04 -0.15 -0.29 -0.03 0.12 0.16 10 6 -0.01 0.01 -0.03 -0.03 -0.06 -0.05 0.07 0.18 -0.03 11 6 -0.01 0.11 -0.05 -0.03 0.14 -0.12 0.03 -0.03 0.08 12 1 0.12 -0.03 -0.06 -0.03 -0.07 0.10 -0.01 0.20 0.02 13 1 -0.16 0.17 -0.04 -0.07 0.19 -0.32 0.27 -0.15 0.29 14 1 0.14 0.14 -0.09 0.02 0.30 0.03 -0.23 -0.23 -0.01 15 6 0.01 -0.01 -0.03 -0.03 -0.06 0.05 -0.07 -0.18 -0.03 16 1 -0.12 0.03 -0.06 -0.03 -0.07 -0.10 0.01 -0.20 0.02 7 8 9 B A B Frequencies -- 527.4874 566.3670 623.6873 Red. masses -- 1.2425 1.3074 1.9553 Frc consts -- 0.2037 0.2471 0.4481 IR Inten -- 7.4750 7.4249 1.3528 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 -0.02 0.01 -0.01 -0.02 0.00 0.05 2 1 0.12 -0.02 0.23 0.18 -0.04 0.25 -0.33 0.13 0.12 3 1 -0.26 0.14 -0.24 -0.30 0.17 -0.31 0.37 0.10 0.12 4 6 0.05 0.01 -0.02 0.02 -0.02 0.00 0.09 0.06 -0.10 5 6 0.05 0.01 0.02 -0.02 0.02 0.00 0.09 0.06 0.10 6 1 0.06 0.15 -0.33 0.03 -0.03 -0.24 0.10 0.29 -0.09 7 1 -0.29 0.03 0.06 -0.21 0.04 0.08 -0.03 -0.06 -0.12 8 1 -0.29 0.03 -0.06 0.21 -0.04 0.08 -0.03 -0.06 0.12 9 1 0.06 0.15 0.33 -0.03 0.03 -0.24 0.10 0.29 0.09 10 6 0.04 -0.05 -0.05 -0.07 0.07 0.04 -0.09 -0.09 0.06 11 6 -0.04 0.01 0.00 0.02 -0.01 -0.01 -0.02 0.00 -0.05 12 1 -0.19 0.02 0.11 0.19 -0.01 -0.17 0.04 -0.12 -0.16 13 1 0.12 -0.02 -0.23 -0.18 0.04 0.25 -0.33 0.13 -0.12 14 1 -0.26 0.14 0.24 0.30 -0.17 -0.31 0.37 0.10 -0.12 15 6 0.04 -0.05 0.05 0.07 -0.07 0.04 -0.09 -0.09 -0.06 16 1 -0.19 0.02 -0.11 -0.19 0.01 -0.17 0.04 -0.12 0.16 10 11 12 A B B Frequencies -- 800.5611 872.9599 929.0674 Red. masses -- 3.1210 1.9056 1.3437 Frc consts -- 1.1785 0.8556 0.6833 IR Inten -- 0.4959 0.0871 54.2718 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.08 -0.04 0.04 0.06 -0.08 0.02 -0.08 2 1 -0.08 0.04 -0.03 0.08 -0.05 -0.22 0.37 -0.10 0.28 3 1 0.29 0.05 -0.06 -0.10 -0.24 0.33 0.40 -0.10 0.28 4 6 -0.10 -0.11 0.20 0.09 -0.11 0.00 -0.01 0.00 0.02 5 6 0.10 0.11 0.20 0.09 -0.11 0.00 -0.01 0.00 -0.02 6 1 -0.09 0.08 0.01 0.10 0.14 -0.22 0.00 0.03 0.00 7 1 -0.31 -0.30 0.16 -0.23 -0.28 0.00 -0.02 0.03 0.04 8 1 0.31 0.30 0.16 -0.23 -0.28 0.00 -0.02 0.03 -0.04 9 1 0.09 -0.08 0.01 0.10 0.14 0.22 0.00 0.03 0.00 10 6 0.01 0.11 -0.11 -0.05 0.10 -0.02 0.02 -0.02 -0.01 11 6 -0.06 0.03 -0.08 -0.04 0.04 -0.06 -0.08 0.02 0.08 12 1 -0.14 0.18 -0.17 0.08 0.06 -0.01 0.01 -0.01 0.02 13 1 0.08 -0.04 -0.03 0.08 -0.05 0.22 0.37 -0.10 -0.28 14 1 -0.29 -0.05 -0.06 -0.10 -0.24 -0.33 0.40 -0.10 -0.28 15 6 -0.01 -0.11 -0.11 -0.05 0.10 0.02 0.02 -0.02 0.01 16 1 0.14 -0.18 -0.17 0.08 0.06 0.01 0.01 -0.01 -0.02 13 14 15 A B A Frequencies -- 932.8731 962.4519 1002.5852 Red. masses -- 1.3409 1.9435 1.5096 Frc consts -- 0.6875 1.0607 0.8941 IR Inten -- 20.4390 0.7905 0.0153 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.03 0.07 -0.06 0.01 0.04 0.01 -0.05 -0.02 2 1 -0.37 0.11 -0.28 0.08 -0.03 0.18 -0.30 0.10 0.12 3 1 -0.38 0.12 -0.31 -0.11 0.00 0.04 0.31 0.13 -0.06 4 6 -0.01 0.00 0.00 0.01 0.00 -0.17 0.12 0.05 0.03 5 6 0.01 0.00 0.00 0.01 0.00 0.17 -0.12 -0.05 0.03 6 1 -0.01 0.01 0.03 -0.01 -0.39 0.06 0.13 0.06 -0.27 7 1 0.02 0.00 -0.01 0.32 -0.13 -0.30 -0.19 -0.06 0.05 8 1 -0.02 0.00 -0.01 0.32 -0.13 0.30 0.19 0.06 0.05 9 1 0.01 -0.01 0.03 -0.01 -0.39 -0.06 -0.13 -0.06 -0.27 10 6 0.02 -0.01 -0.02 0.04 0.03 -0.07 0.02 -0.04 -0.02 11 6 -0.09 0.03 0.07 -0.06 0.01 -0.04 -0.01 0.05 -0.02 12 1 -0.01 0.00 0.01 -0.11 0.10 -0.15 0.25 -0.14 0.16 13 1 0.37 -0.11 -0.28 0.08 -0.03 -0.18 0.30 -0.10 0.12 14 1 0.38 -0.12 -0.31 -0.11 0.00 -0.04 -0.31 -0.13 -0.06 15 6 -0.02 0.01 -0.02 0.04 0.03 0.07 -0.02 0.04 -0.02 16 1 0.01 0.00 0.01 -0.11 0.10 0.15 -0.25 0.14 0.16 16 17 18 A B A Frequencies -- 1013.2543 1039.1532 1044.9221 Red. masses -- 1.6959 1.0767 1.1738 Frc consts -- 1.0259 0.6850 0.7551 IR Inten -- 0.1424 15.5686 6.3265 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.07 0.01 0.00 0.00 0.00 -0.01 0.01 2 1 0.03 0.01 0.25 0.26 -0.08 0.19 0.22 -0.06 0.21 3 1 0.11 0.20 -0.30 -0.20 0.06 -0.15 -0.15 0.06 -0.13 4 6 -0.07 0.13 0.02 -0.01 0.00 0.00 0.04 -0.01 0.00 5 6 0.07 -0.13 0.02 -0.01 0.00 0.00 -0.04 0.01 0.00 6 1 -0.08 0.22 0.32 -0.01 0.07 0.03 0.04 0.01 -0.10 7 1 0.18 0.21 0.00 0.00 -0.04 -0.02 -0.08 -0.10 -0.01 8 1 -0.18 -0.21 0.00 0.00 -0.04 0.02 0.08 0.10 -0.01 9 1 0.08 -0.22 0.32 -0.01 0.07 -0.03 -0.04 -0.01 -0.10 10 6 -0.04 0.01 0.01 -0.04 0.01 0.03 0.06 -0.03 -0.04 11 6 -0.03 0.04 -0.07 0.01 0.00 0.00 0.00 0.01 0.01 12 1 -0.02 0.00 0.16 0.44 -0.14 -0.32 -0.41 0.11 0.38 13 1 -0.03 -0.01 0.25 0.26 -0.08 -0.19 -0.22 0.06 0.21 14 1 -0.11 -0.20 -0.30 -0.20 0.06 0.15 0.15 -0.06 -0.13 15 6 0.04 -0.01 0.01 -0.04 0.01 -0.03 -0.06 0.03 -0.04 16 1 0.02 0.00 0.16 0.44 -0.14 0.32 0.41 -0.11 0.38 19 20 21 B A B Frequencies -- 1102.9914 1140.3541 1224.4798 Red. masses -- 1.5107 1.6127 1.1530 Frc consts -- 1.0829 1.2356 1.0186 IR Inten -- 2.2459 3.2145 1.4898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.04 0.01 0.05 0.01 0.00 -0.02 -0.02 2 1 0.21 -0.06 -0.27 0.13 -0.03 -0.21 -0.03 0.01 0.06 3 1 -0.26 -0.19 0.20 -0.09 -0.11 0.13 0.02 0.06 -0.09 4 6 -0.02 0.04 -0.05 0.09 0.09 0.04 -0.04 -0.02 -0.01 5 6 -0.02 0.04 0.05 -0.09 -0.09 0.04 -0.04 -0.02 0.01 6 1 -0.02 0.17 0.16 0.09 0.31 -0.04 -0.05 0.49 0.31 7 1 0.10 0.11 -0.05 -0.09 0.39 0.21 0.03 -0.33 -0.16 8 1 0.10 0.11 0.05 0.09 -0.39 0.21 0.03 -0.33 0.16 9 1 -0.02 0.17 -0.16 -0.09 -0.31 -0.04 -0.05 0.49 -0.31 10 6 0.01 -0.10 0.01 0.03 0.07 -0.04 0.04 0.02 -0.04 11 6 -0.01 0.07 -0.04 -0.01 -0.05 0.01 0.00 -0.02 0.02 12 1 0.12 -0.16 0.30 -0.12 0.14 -0.16 -0.05 0.05 0.03 13 1 0.21 -0.06 0.27 -0.13 0.03 -0.21 -0.03 0.01 -0.06 14 1 -0.26 -0.19 -0.20 0.09 0.11 0.13 0.02 0.06 0.09 15 6 0.01 -0.10 -0.01 -0.03 -0.07 -0.04 0.04 0.02 0.04 16 1 0.12 -0.16 -0.30 0.12 -0.14 -0.16 -0.05 0.05 -0.03 22 23 24 A B A Frequencies -- 1285.6931 1344.0138 1348.1200 Red. masses -- 1.1812 1.2481 1.2630 Frc consts -- 1.1504 1.3283 1.3524 IR Inten -- 1.2482 2.3442 0.0765 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 -0.04 -0.06 0.03 0.04 0.06 -0.03 2 1 0.06 -0.01 -0.06 -0.19 0.02 0.24 0.19 -0.02 -0.24 3 1 -0.10 -0.05 0.05 0.00 -0.01 0.00 0.01 0.01 0.00 4 6 0.03 0.04 0.00 0.00 0.01 0.00 -0.03 0.00 0.01 5 6 -0.03 -0.04 0.00 0.00 0.01 0.00 0.03 0.00 0.01 6 1 0.04 0.34 0.11 0.01 -0.03 -0.05 -0.03 -0.22 -0.02 7 1 0.03 -0.51 -0.26 0.04 0.02 -0.01 -0.02 0.06 0.04 8 1 -0.03 0.51 -0.26 0.04 0.02 0.01 0.02 -0.06 0.04 9 1 -0.04 -0.34 0.11 0.01 -0.03 0.05 0.03 0.22 -0.02 10 6 -0.03 0.05 0.00 0.02 0.06 0.00 0.03 0.06 0.00 11 6 0.00 -0.03 0.01 -0.04 -0.06 -0.03 -0.04 -0.06 -0.03 12 1 0.10 0.00 0.05 0.36 -0.10 0.50 0.33 -0.08 0.47 13 1 -0.06 0.01 -0.06 -0.19 0.02 -0.24 -0.19 0.02 -0.24 14 1 0.10 0.05 0.05 0.00 -0.01 0.00 -0.01 -0.01 0.00 15 6 0.03 -0.05 0.00 0.02 0.06 0.00 -0.03 -0.06 0.00 16 1 -0.10 0.00 0.05 0.36 -0.10 -0.50 -0.33 0.08 0.47 25 26 27 B A B Frequencies -- 1402.5584 1409.9850 1469.6439 Red. masses -- 1.4343 1.7241 1.2284 Frc consts -- 1.6624 2.0195 1.5632 IR Inten -- 7.2955 2.8271 0.3864 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.02 0.00 0.02 0.01 0.02 -0.01 2 1 0.06 -0.02 -0.09 -0.03 0.00 0.03 -0.20 0.13 0.31 3 1 0.01 0.02 -0.01 -0.06 -0.05 0.06 -0.27 -0.30 0.23 4 6 0.00 0.11 0.08 -0.02 0.16 0.05 -0.03 0.00 0.04 5 6 0.00 0.11 -0.08 0.02 -0.16 0.05 -0.03 0.00 -0.04 6 1 0.00 -0.27 -0.11 -0.02 -0.55 -0.22 -0.01 0.10 -0.19 7 1 -0.07 -0.57 -0.21 0.06 -0.18 -0.13 0.20 -0.05 -0.04 8 1 -0.07 -0.57 0.21 -0.06 0.18 -0.13 0.20 -0.05 0.04 9 1 0.00 -0.27 0.11 0.02 0.55 -0.22 -0.01 0.10 0.19 10 6 0.00 -0.04 0.00 -0.01 0.03 -0.03 0.05 -0.02 0.06 11 6 0.00 0.01 -0.01 0.02 0.00 0.02 0.01 0.02 0.01 12 1 0.02 -0.06 0.07 -0.13 0.09 -0.17 -0.10 0.05 -0.14 13 1 0.06 -0.02 0.09 0.03 0.00 0.03 -0.20 0.13 -0.31 14 1 0.01 0.02 0.01 0.06 0.05 0.06 -0.27 -0.30 -0.23 15 6 0.00 -0.04 0.00 0.01 -0.03 -0.03 0.05 -0.02 -0.06 16 1 0.02 -0.06 -0.07 0.13 -0.09 -0.17 -0.10 0.05 0.14 28 29 30 A A B Frequencies -- 1475.7542 1504.8637 1509.2160 Red. masses -- 1.1570 1.1024 1.0718 Frc consts -- 1.4846 1.4709 1.4384 IR Inten -- 1.3636 4.4579 12.2556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 2 1 0.22 -0.15 -0.34 0.02 -0.02 -0.05 0.10 -0.07 -0.16 3 1 0.28 0.32 -0.23 0.05 0.05 -0.04 0.11 0.14 -0.09 4 6 0.01 0.00 0.00 0.04 0.02 -0.04 -0.03 -0.02 0.02 5 6 -0.01 0.00 0.00 -0.04 -0.02 -0.04 -0.03 -0.02 -0.02 6 1 0.02 0.01 -0.11 -0.01 -0.20 0.45 0.01 0.18 -0.42 7 1 0.10 -0.07 -0.06 -0.48 -0.06 0.05 0.45 0.03 -0.09 8 1 -0.10 0.07 -0.06 0.48 0.06 0.05 0.45 0.03 0.09 9 1 -0.02 -0.01 -0.11 0.01 0.20 0.45 0.01 0.18 0.42 10 6 0.05 -0.01 0.06 0.01 0.00 0.02 -0.01 0.00 -0.02 11 6 0.02 0.02 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 12 1 -0.09 0.06 -0.15 -0.04 0.02 -0.06 0.02 -0.02 0.03 13 1 -0.22 0.15 -0.34 -0.02 0.02 -0.05 0.10 -0.07 0.16 14 1 -0.28 -0.32 -0.23 -0.05 -0.05 -0.04 0.11 0.14 0.09 15 6 -0.05 0.01 0.06 -0.01 0.00 0.02 -0.01 0.00 0.02 16 1 0.09 -0.06 -0.15 0.04 -0.02 -0.06 0.02 -0.02 -0.03 31 32 33 B A B Frequencies -- 1734.0118 1736.9277 3011.6351 Red. masses -- 4.3761 4.3184 1.0633 Frc consts -- 7.7524 7.6761 5.6822 IR Inten -- 10.7933 10.6263 18.5933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.05 0.19 0.17 0.05 -0.19 0.00 0.00 0.00 2 1 0.11 -0.25 -0.24 -0.10 0.25 0.24 0.00 0.00 0.00 3 1 0.10 0.30 -0.02 -0.10 -0.29 0.01 0.00 0.00 0.00 4 6 -0.02 0.00 0.03 0.03 0.00 -0.02 -0.02 -0.02 0.04 5 6 -0.02 0.00 -0.03 -0.03 0.00 -0.02 -0.02 -0.02 -0.04 6 1 -0.02 0.04 0.12 0.03 -0.05 -0.12 0.34 -0.01 0.03 7 1 -0.11 0.03 0.06 0.07 -0.11 -0.08 -0.14 0.25 -0.55 8 1 -0.11 0.03 -0.06 -0.07 0.11 -0.08 -0.14 0.25 0.55 9 1 -0.02 0.04 -0.12 -0.03 0.05 -0.12 0.34 -0.01 -0.03 10 6 0.18 0.02 0.22 0.18 0.02 0.22 0.00 0.00 0.00 11 6 -0.17 -0.05 -0.19 -0.17 -0.05 -0.19 0.00 0.00 0.00 12 1 -0.09 0.19 -0.19 -0.10 0.19 -0.20 -0.01 -0.03 0.00 13 1 0.11 -0.25 0.24 0.10 -0.25 0.24 0.00 0.00 0.00 14 1 0.10 0.30 0.02 0.10 0.29 0.01 0.00 0.00 0.00 15 6 0.18 0.02 -0.22 -0.18 -0.02 0.22 0.00 0.00 0.00 16 1 -0.09 0.19 0.19 0.10 -0.19 -0.20 -0.01 -0.03 0.00 34 35 36 A A B Frequencies -- 3017.8032 3036.2613 3042.2677 Red. masses -- 1.0635 1.0967 1.0980 Frc consts -- 5.7066 5.9568 5.9877 IR Inten -- 20.4200 31.4374 41.6010 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.01 0.02 -0.04 0.02 -0.05 -0.06 0.01 -0.03 5 6 0.04 0.01 0.02 0.04 -0.02 -0.05 -0.06 0.01 0.03 6 1 0.62 -0.02 0.04 0.33 0.00 0.01 0.62 -0.01 0.03 7 1 -0.08 0.14 -0.29 0.13 -0.25 0.55 0.06 -0.14 0.30 8 1 0.08 -0.14 -0.29 -0.13 0.25 0.55 0.06 -0.14 -0.30 9 1 -0.62 0.02 0.04 -0.33 0.00 0.01 0.62 -0.01 -0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 0.04 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 13 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 -0.04 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 37 38 39 B A B Frequencies -- 3135.4434 3136.1802 3168.7687 Red. masses -- 1.0847 1.0847 1.0643 Frc consts -- 6.2831 6.2858 6.2963 IR Inten -- 56.3716 1.4041 6.9245 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 -0.03 -0.01 0.04 2 1 -0.02 -0.05 0.00 -0.02 -0.05 0.00 0.17 0.44 -0.06 3 1 -0.04 0.10 0.09 -0.04 0.11 0.10 0.15 -0.36 -0.32 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 1 -0.02 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.02 0.01 -0.01 0.03 0.00 0.00 0.01 8 1 0.00 -0.01 -0.02 -0.01 0.01 0.03 0.00 0.00 -0.01 9 1 -0.02 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.05 0.01 -0.02 -0.05 -0.01 0.01 0.01 0.01 11 6 0.00 0.00 0.01 0.00 0.00 -0.01 -0.03 -0.01 -0.04 12 1 -0.24 -0.64 -0.05 0.24 0.64 0.05 -0.05 -0.13 -0.01 13 1 -0.02 -0.05 0.00 0.02 0.05 0.00 0.17 0.44 0.06 14 1 -0.04 0.10 -0.09 0.04 -0.11 0.10 0.15 -0.36 0.32 15 6 0.02 0.05 -0.01 0.02 0.05 -0.01 0.01 0.01 -0.01 16 1 -0.24 -0.64 0.05 -0.24 -0.64 0.05 -0.05 -0.13 0.01 40 41 42 A B A Frequencies -- 3169.1006 3243.8397 3244.4394 Red. masses -- 1.0642 1.1160 1.1157 Frc consts -- 6.2974 6.9187 6.9194 IR Inten -- 5.7680 36.0172 4.2761 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.04 0.00 -0.07 -0.02 0.00 -0.07 -0.02 2 1 0.17 0.44 -0.06 0.19 0.47 -0.07 0.19 0.47 -0.07 3 1 0.15 -0.36 -0.32 -0.15 0.33 0.31 -0.15 0.33 0.31 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 1 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 11 6 0.03 0.01 0.04 0.00 -0.07 0.02 0.00 0.07 -0.02 12 1 0.05 0.13 0.01 0.02 0.06 0.00 -0.02 -0.06 0.00 13 1 -0.17 -0.44 -0.06 0.19 0.47 0.07 -0.19 -0.47 -0.07 14 1 -0.15 0.36 -0.32 -0.15 0.33 -0.31 0.15 -0.33 0.31 15 6 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 16 1 -0.05 -0.13 0.01 0.02 0.06 0.00 0.02 0.06 0.00 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 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 -- 343.80941 708.06659 850.31572 X -0.36412 0.00000 0.93135 Y 0.93135 0.00000 0.36412 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.25192 0.12232 0.10186 Rotational constants (GHZ): 5.24925 2.54883 2.12244 Zero-point vibrational energy 374467.2 (Joules/Mol) 89.49980 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 129.68 196.28 209.12 373.20 398.91 (Kelvin) 701.78 758.94 814.87 897.35 1151.83 1255.99 1336.72 1342.19 1384.75 1442.49 1457.85 1495.11 1503.41 1586.96 1640.71 1761.75 1849.82 1933.73 1939.64 2017.97 2028.65 2114.49 2123.28 2165.16 2171.42 2494.85 2499.05 4333.07 4341.94 4368.50 4377.14 4511.20 4512.26 4559.15 4559.62 4667.16 4668.02 Zero-point correction= 0.142627 (Hartree/Particle) Thermal correction to Energy= 0.149760 Thermal correction to Enthalpy= 0.150705 Thermal correction to Gibbs Free Energy= 0.112399 Sum of electronic and zero-point Energies= -234.465251 Sum of electronic and thermal Energies= -234.458118 Sum of electronic and thermal Enthalpies= -234.457173 Sum of electronic and thermal Free Energies= -234.495479 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 93.976 25.395 80.620 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.451 Vibrational 92.199 19.433 16.040 Vibration 1 0.602 1.956 3.657 Vibration 2 0.614 1.917 2.854 Vibration 3 0.617 1.908 2.732 Vibration 4 0.668 1.747 1.666 Vibration 5 0.678 1.716 1.551 Vibration 6 0.844 1.277 0.689 Vibration 7 0.882 1.189 0.593 Vibration 8 0.922 1.104 0.511 Q Log10(Q) Ln(Q) Total Bot 0.199525D-51 -51.700004 -119.043658 Total V=0 0.801175D+14 13.903727 32.014515 Vib (Bot) 0.838295D-64 -64.076603 -147.541832 Vib (Bot) 1 0.228113D+01 0.358150 0.824671 Vib (Bot) 2 0.149195D+01 0.173754 0.400084 Vib (Bot) 3 0.139694D+01 0.145178 0.334286 Vib (Bot) 4 0.749039D+00 -0.125496 -0.288965 Vib (Bot) 5 0.694450D+00 -0.158359 -0.364635 Vib (Bot) 6 0.340592D+00 -0.467765 -1.077069 Vib (Bot) 7 0.303899D+00 -0.517270 -1.191059 Vib (Bot) 8 0.272716D+00 -0.564290 -1.299325 Vib (V=0) 0.336610D+02 1.527127 3.516341 Vib (V=0) 1 0.283528D+01 0.452597 1.042142 Vib (V=0) 2 0.207350D+01 0.316705 0.729240 Vib (V=0) 3 0.198373D+01 0.297482 0.684978 Vib (V=0) 4 0.140059D+01 0.146310 0.336892 Vib (V=0) 5 0.135572D+01 0.132171 0.304334 Vib (V=0) 6 0.110498D+01 0.043355 0.099829 Vib (V=0) 7 0.108511D+01 0.035474 0.081682 Vib (V=0) 8 0.106954D+01 0.029196 0.067227 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.814334D+05 4.910802 11.307541 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017743 -0.000004632 0.000000137 2 1 0.000006122 -0.000052487 0.000074799 3 1 0.000000629 -0.000006389 0.000003562 4 6 0.000061983 -0.000104548 0.000103947 5 6 -0.000061983 -0.000104548 -0.000103947 6 1 -0.000051008 0.000071244 0.000008124 7 1 -0.000009514 0.000002187 -0.000011223 8 1 0.000009514 0.000002187 0.000011223 9 1 0.000051008 0.000071244 -0.000008124 10 6 -0.000066570 0.000104680 0.000067854 11 6 0.000017743 -0.000004632 -0.000000137 12 1 0.000019082 -0.000010055 -0.000007271 13 1 -0.000006122 -0.000052487 -0.000074799 14 1 -0.000000629 -0.000006389 -0.000003562 15 6 0.000066570 0.000104680 -0.000067854 16 1 -0.000019082 -0.000010055 0.000007271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104680 RMS 0.000051166 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 --- 0.00075 0.00120 0.00202 0.00533 0.00732 Eigenvalues --- 0.01627 0.01812 0.02592 0.02977 0.04823 Eigenvalues --- 0.04833 0.05084 0.05259 0.05833 0.06551 Eigenvalues --- 0.06918 0.07647 0.08683 0.09532 0.11284 Eigenvalues --- 0.11628 0.12275 0.16600 0.17222 0.17723 Eigenvalues --- 0.20672 0.21040 0.21867 0.32358 0.40739 Eigenvalues --- 0.47642 0.59708 0.66223 0.74388 0.76058 Eigenvalues --- 0.78776 0.79919 0.82789 0.95053 0.96134 Eigenvalues --- 1.48298 1.48371 Angle between quadratic step and forces= 77.25 degrees. ClnCor: largest displacement from symmetrization is 7.39D-12 for atom 13. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.83D-15 for atom 12. TrRot= 0.000000 -0.000160 0.000000 0.000000 0.000056 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.18584 -0.00002 0.00000 -0.00091 -0.00085 -3.18669 Y1 -1.90608 0.00000 0.00000 0.00027 0.00011 -1.90597 Z1 1.07898 0.00000 0.00000 0.00167 0.00185 1.08083 X2 -1.69321 0.00001 0.00000 -0.00512 -0.00498 -1.69819 Y2 -2.18231 -0.00005 0.00000 0.00272 0.00256 -2.17976 Z2 2.46090 0.00007 0.00000 0.00695 0.00705 2.46795 X3 -4.75457 0.00000 0.00000 -0.00001 0.00006 -4.75451 Y3 -3.22951 -0.00001 0.00000 -0.00102 -0.00118 -3.23069 Z3 1.15113 0.00000 0.00000 -0.00131 -0.00104 1.15008 X4 -1.09500 0.00006 0.00000 -0.00096 -0.00102 -1.09601 Y4 1.93110 -0.00010 0.00000 0.00075 0.00059 1.93169 Z4 -0.95173 0.00010 0.00000 0.00155 0.00162 -0.95012 X5 1.09500 -0.00006 0.00000 0.00096 0.00102 1.09601 Y5 1.93110 -0.00010 0.00000 0.00075 0.00059 1.93169 Z5 0.95173 -0.00010 0.00000 -0.00155 -0.00162 0.95012 X6 -0.32996 -0.00005 0.00000 -0.00391 -0.00407 -0.33403 Y6 1.83161 0.00007 0.00000 0.00687 0.00671 1.83832 Z6 -2.88325 0.00001 0.00000 0.00014 0.00016 -2.88309 X7 -2.03882 -0.00001 0.00000 -0.00344 -0.00349 -2.04231 Y7 3.78137 0.00000 0.00000 -0.00064 -0.00080 3.78057 Z7 -0.85221 -0.00001 0.00000 0.00644 0.00655 -0.84565 X8 2.03882 0.00001 0.00000 0.00344 0.00349 2.04231 Y8 3.78137 0.00000 0.00000 -0.00064 -0.00080 3.78057 Z8 0.85221 0.00001 0.00000 -0.00644 -0.00655 0.84565 X9 0.32996 0.00005 0.00000 0.00391 0.00407 0.33403 Y9 1.83161 0.00007 0.00000 0.00687 0.00671 1.83832 Z9 2.88325 -0.00001 0.00000 -0.00014 -0.00016 2.88309 X10 3.10411 -0.00007 0.00000 -0.00180 -0.00176 3.10235 Y10 -0.07105 0.00010 0.00000 -0.00191 -0.00207 -0.07312 Z10 0.64558 0.00007 0.00000 0.00067 0.00050 0.64607 X11 3.18584 0.00002 0.00000 0.00091 0.00085 3.18669 Y11 -1.90608 0.00000 0.00000 0.00027 0.00011 -1.90597 Z11 -1.07898 0.00000 0.00000 -0.00167 -0.00185 -1.08083 X12 4.65529 0.00002 0.00000 -0.00458 -0.00447 4.65082 Y12 0.07508 -0.00001 0.00000 -0.00577 -0.00593 0.06915 Z12 1.99755 -0.00001 0.00000 0.00435 0.00409 2.00164 X13 1.69321 -0.00001 0.00000 0.00512 0.00498 1.69819 Y13 -2.18231 -0.00005 0.00000 0.00272 0.00256 -2.17976 Z13 -2.46090 -0.00007 0.00000 -0.00695 -0.00705 -2.46795 X14 4.75457 0.00000 0.00000 0.00001 -0.00006 4.75451 Y14 -3.22951 -0.00001 0.00000 -0.00102 -0.00118 -3.23069 Z14 -1.15113 0.00000 0.00000 0.00131 0.00104 -1.15008 X15 -3.10411 0.00007 0.00000 0.00180 0.00176 -3.10235 Y15 -0.07105 0.00010 0.00000 -0.00191 -0.00207 -0.07312 Z15 -0.64558 -0.00007 0.00000 -0.00067 -0.00050 -0.64607 X16 -4.65529 -0.00002 0.00000 0.00458 0.00447 -4.65082 Y16 0.07508 -0.00001 0.00000 -0.00577 -0.00593 0.06915 Z16 -1.99755 0.00001 0.00000 -0.00435 -0.00409 -2.00164 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.007047 0.001800 NO RMS Displacement 0.003467 0.001200 NO Predicted change in Energy=-9.568727D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-265|Freq|RB3LYP|6-31G(d)|C6H10|JL5810|04-Mar-2013|0||# f req b3lyp/6-31g(d) geom=connectivity||1-5 hexadiene HF gauche 6-31G fr equency||0,1|C,-1.68587244,-1.0086561,0.57096901|H,-0.89601032,-1.1548 3131,1.30225425|H,-2.51600945,-1.7089824,0.60914977|C,-0.57944893,1.02 18921,-0.50363592|C,0.5794489303,1.0218920991,0.5036359243|H,-0.174606 55,0.96924463,-1.52575134|H,-1.07889891,2.00101229,-0.45096903|H,1.078 8989119,2.0010122883,0.4509690343|H,0.1746065503,0.9692446297,1.525751 3443|C,1.64262573,-0.03759793,0.34162431|C,1.6858724371,-1.0086561027, -0.5709690057|H,2.46347432,0.03972911,1.05705782|H,0.8960103168,-1.154 8313114,-1.3022542457|H,2.5160094459,-1.7089824041,-0.6091497657|C,-1. 6426257314,-0.0375979274,-0.3416243057|H,-2.4634743212,0.039729114,-1. 0570578157||Version=EM64W-G09RevC.01|State=1-A|HF=-234.607878|RMSD=4.0 09e-009|RMSF=5.117e-005|ZeroPoint=0.142627|Thermal=0.1497604|Dipole=0. ,0.2165963,0.|DipoleDeriv=-0.0268666,0.0656442,0.1312585,0.0856044,-0. 1582168,-0.0418329,0.1529199,-0.0376002,-0.1530459,0.0077921,-0.004341 3,-0.1093088,-0.0180264,0.0677966,0.0227363,-0.1134499,0.0327873,0.025 5826,-0.0394504,-0.1135719,-0.004559,-0.1097051,0.0041552,0.0450632,-0 .0310587,0.0344098,0.0806237,0.115107,-0.0138835,-0.0533007,-0.0406303 ,0.0721716,0.0525573,0.0020914,0.0367014,0.0869881,0.115107,0.0138835, -0.0533007,0.0406302,0.0721716,-0.0525573,0.0020914,-0.0367014,0.08698 81,-0.0201091,-0.0757458,0.0862892,-0.0417066,0.0361836,-0.0241283,0.0 413092,0.0024987,-0.1218281,-0.0711319,0.0544331,0.0060142,0.0581977,- 0.1503225,0.0255019,-0.0273331,-0.0206723,0.0720812,-0.0711319,-0.0544 331,0.0060142,-0.0581977,-0.1503225,-0.0255019,-0.0273331,0.0206723,0. 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File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 14:29:01 2013.