Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10176. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Boat_ts_opt6_freq.chk Default route: MaxDisk=10GB --------------------------------------- # 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=-5,140=1/1,2,3; 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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.22016 1.1033 0.17696 C 0. 1.42871 -0.41169 C -1.22016 1.1033 0.17696 C -1.22016 -1.1033 0.17696 C 0. -1.42871 -0.41169 C 1.22016 -1.1033 0.17696 H 2.147 1.32896 -0.34418 H 0. 1.61612 -1.48658 H 0. -1.61612 -1.48658 H 1.3002 -1.11256 1.26078 H 2.147 -1.32896 -0.34418 H 1.3002 1.11256 1.26078 H -2.147 1.32896 -0.34418 H -1.3002 1.11256 1.26078 H -1.3002 -1.11256 1.26078 H -2.147 -1.32896 -0.34418 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 1.220157 1.103301 0.176956 2 6 0 0.000000 1.428710 -0.411685 3 6 0 -1.220157 1.103301 0.176956 4 6 0 -1.220157 -1.103301 0.176956 5 6 0 0.000000 -1.428710 -0.411685 6 6 0 1.220157 -1.103301 0.176956 7 1 0 2.147001 1.328960 -0.344178 8 1 0 0.000000 1.616116 -1.486575 9 1 0 0.000000 -1.616116 -1.486575 10 1 0 1.300199 -1.112564 1.260782 11 1 0 2.147001 -1.328960 -0.344178 12 1 0 1.300199 1.112564 1.260782 13 1 0 -2.147001 1.328960 -0.344178 14 1 0 -1.300199 1.112564 1.260782 15 1 0 -1.300199 -1.112564 1.260782 16 1 0 -2.147001 -1.328960 -0.344178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393260 0.000000 3 C 2.440314 1.393260 0.000000 4 C 3.290019 2.871647 2.206602 0.000000 5 C 2.871647 2.857419 2.871647 1.393260 0.000000 6 C 2.206602 2.871647 3.290019 2.440314 1.393260 7 H 1.086988 2.150377 3.414712 4.186314 3.495556 8 H 2.125818 1.091105 2.125818 3.413407 3.228986 9 H 3.413407 3.228986 3.413407 2.125818 1.091105 10 H 2.468024 3.308434 3.526603 2.743531 2.141872 11 H 2.654527 3.495556 4.186314 3.414712 2.150377 12 H 1.086817 2.141872 2.743531 3.526603 3.308434 13 H 3.414712 2.150377 1.086988 2.654527 3.495556 14 H 2.743531 2.141872 1.086817 2.468024 3.308434 15 H 3.526603 3.308434 2.468024 1.086817 2.141872 16 H 4.186314 3.495556 2.654527 1.086988 2.150377 6 7 8 9 10 6 C 0.000000 7 H 2.654527 0.000000 8 H 3.413407 2.448907 0.000000 9 H 2.125818 3.819445 3.232232 0.000000 10 H 1.086817 3.042040 4.084628 3.080918 0.000000 11 H 1.086988 2.657920 3.819445 2.448907 1.827511 12 H 2.468024 1.827511 3.080918 4.084628 2.225128 13 H 4.186314 4.294002 2.448907 3.819445 4.518863 14 H 3.526603 3.808663 3.080918 4.084628 3.422465 15 H 2.743531 4.518863 4.084628 3.080918 2.600399 16 H 3.414712 5.050049 3.819445 2.448907 3.808663 11 12 13 14 15 11 H 0.000000 12 H 3.042040 0.000000 13 H 5.050049 3.808663 0.000000 14 H 4.518863 2.600399 1.827511 0.000000 15 H 3.808663 3.422465 3.042040 2.225128 0.000000 16 H 4.294002 4.518863 2.657920 3.042040 1.827511 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220157 1.103301 0.176956 2 6 0 0.000000 1.428710 -0.411685 3 6 0 -1.220157 1.103301 0.176956 4 6 0 -1.220157 -1.103301 0.176956 5 6 0 0.000000 -1.428710 -0.411685 6 6 0 1.220157 -1.103301 0.176956 7 1 0 2.147001 1.328960 -0.344178 8 1 0 0.000000 1.616116 -1.486575 9 1 0 0.000000 -1.616116 -1.486575 10 1 0 1.300199 -1.112564 1.260782 11 1 0 2.147001 -1.328960 -0.344178 12 1 0 1.300199 1.112564 1.260782 13 1 0 -2.147001 1.328960 -0.344178 14 1 0 -1.300199 1.112564 1.260782 15 1 0 -1.300199 -1.112564 1.260782 16 1 0 -2.147001 -1.328960 -0.344178 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423374 3.5666086 2.2800586 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 23 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1405808687 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.00D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. 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(RB3LYP) = -234.543092976 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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 symmetry-blocked form, NReq=23326266. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.11D-14 5.56D-09 XBig12= 1.11D+02 8.40D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.11D-14 5.56D-09 XBig12= 3.45D+01 1.44D+00. 18 vectors produced by pass 2 Test12= 1.11D-14 5.56D-09 XBig12= 1.60D+00 2.73D-01. 18 vectors produced by pass 3 Test12= 1.11D-14 5.56D-09 XBig12= 1.48D-02 2.29D-02. 18 vectors produced by pass 4 Test12= 1.11D-14 5.56D-09 XBig12= 1.11D-04 1.61D-03. 18 vectors produced by pass 5 Test12= 1.11D-14 5.56D-09 XBig12= 4.51D-07 1.05D-04. 10 vectors produced by pass 6 Test12= 1.11D-14 5.56D-09 XBig12= 7.27D-10 4.34D-06. 3 vectors produced by pass 7 Test12= 1.11D-14 5.56D-09 XBig12= 1.24D-12 1.58D-07. 1 vectors produced by pass 8 Test12= 1.11D-14 5.56D-09 XBig12= 2.00D-15 9.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.60D-15 Solved reduced A of dimension 122 with 18 vectors. Isotropic polarizability for W= 0.000000 69.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79547 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52545 -0.47613 -0.44914 -0.43521 Alpha occ. eigenvalues -- -0.39883 -0.37904 -0.36758 -0.35434 -0.34034 Alpha occ. eigenvalues -- -0.33399 -0.22866 -0.21276 Alpha virt. eigenvalues -- 0.00176 0.00840 0.09664 0.11581 0.12930 Alpha virt. eigenvalues -- 0.13494 0.14028 0.17730 0.18747 0.19111 Alpha virt. eigenvalues -- 0.19578 0.23224 0.23471 0.26876 0.32841 Alpha virt. eigenvalues -- 0.36269 0.40851 0.48516 0.49956 0.54642 Alpha virt. eigenvalues -- 0.55109 0.55847 0.58267 0.60944 0.62011 Alpha virt. eigenvalues -- 0.64536 0.64811 0.67155 0.70474 0.72819 Alpha virt. eigenvalues -- 0.78200 0.79552 0.83967 0.85405 0.87104 Alpha virt. eigenvalues -- 0.87704 0.88167 0.89973 0.91141 0.92632 Alpha virt. eigenvalues -- 0.94173 0.95472 0.98042 1.01386 1.09303 Alpha virt. eigenvalues -- 1.13659 1.21508 1.21834 1.27810 1.42536 Alpha virt. eigenvalues -- 1.52988 1.53096 1.53222 1.60675 1.64488 Alpha virt. eigenvalues -- 1.73587 1.78196 1.81273 1.86676 1.89414 Alpha virt. eigenvalues -- 1.96343 2.01957 2.05463 2.05798 2.06416 Alpha virt. eigenvalues -- 2.07100 2.13695 2.17971 2.25893 2.25982 Alpha virt. eigenvalues -- 2.30122 2.31341 2.35454 2.50914 2.51907 Alpha virt. eigenvalues -- 2.56671 2.58138 2.76018 2.81147 2.85087 Alpha virt. eigenvalues -- 2.89327 4.11756 4.27092 4.29058 4.38713 Alpha virt. eigenvalues -- 4.42739 4.53540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092584 0.566517 -0.042811 -0.021180 -0.023301 0.107730 2 C 0.566517 4.723817 0.566517 -0.023301 -0.041531 -0.023301 3 C -0.042811 0.566517 5.092584 0.107730 -0.023301 -0.021180 4 C -0.021180 -0.023301 0.107730 5.092584 0.566517 -0.042811 5 C -0.023301 -0.041531 -0.023301 0.566517 4.723817 0.566517 6 C 0.107730 -0.023301 -0.021180 -0.042811 0.566517 5.092584 7 H 0.364832 -0.025873 0.005212 0.000207 0.000375 -0.007170 8 H -0.054234 0.377107 -0.054234 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054234 0.377107 -0.054234 10 H -0.013133 -0.001343 0.001184 -0.008937 -0.035405 0.370476 11 H -0.007170 0.000375 0.000207 0.005212 -0.025873 0.364832 12 H 0.370476 -0.035405 -0.008937 0.001184 -0.001343 -0.013133 13 H 0.005212 -0.025873 0.364832 -0.007170 0.000375 0.000207 14 H -0.008937 -0.035405 0.370476 -0.013133 -0.001343 0.001184 15 H 0.001184 -0.001343 -0.013133 0.370476 -0.035405 -0.008937 16 H 0.000207 0.000375 -0.007170 0.364832 -0.025873 0.005212 7 8 9 10 11 12 1 C 0.364832 -0.054234 0.000339 -0.013133 -0.007170 0.370476 2 C -0.025873 0.377107 -0.001128 -0.001343 0.000375 -0.035405 3 C 0.005212 -0.054234 0.000339 0.001184 0.000207 -0.008937 4 C 0.000207 0.000339 -0.054234 -0.008937 0.005212 0.001184 5 C 0.000375 -0.001128 0.377107 -0.035405 -0.025873 -0.001343 6 C -0.007170 0.000339 -0.054234 0.370476 0.364832 -0.013133 7 H 0.567533 -0.007040 0.000054 0.000862 -0.001471 -0.041536 8 H -0.007040 0.617623 -0.000315 -0.000052 0.000054 0.005751 9 H 0.000054 -0.000315 0.617623 0.005751 -0.007040 -0.000052 10 H 0.000862 -0.000052 0.005751 0.575647 -0.041536 -0.003869 11 H -0.001471 0.000054 -0.007040 -0.041536 0.567533 0.000862 12 H -0.041536 0.005751 -0.000052 -0.003869 0.000862 0.575647 13 H -0.000208 -0.007040 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000052 -0.000174 -0.000008 0.004999 15 H -0.000008 -0.000052 0.005751 0.004999 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007040 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008937 0.001184 0.000207 2 C -0.025873 -0.035405 -0.001343 0.000375 3 C 0.364832 0.370476 -0.013133 -0.007170 4 C -0.007170 -0.013133 0.370476 0.364832 5 C 0.000375 -0.001343 -0.035405 -0.025873 6 C 0.000207 0.001184 -0.008937 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007040 0.005751 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005751 -0.007040 10 H -0.000008 -0.000174 0.004999 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.004999 -0.000174 -0.000008 13 H 0.567533 -0.041536 0.000862 -0.001471 14 H -0.041536 0.575647 -0.003869 0.000862 15 H 0.000862 -0.003869 0.575647 -0.041536 16 H -0.001471 0.000862 -0.041536 0.567533 Mulliken charges: 1 1 C -0.338314 2 C -0.020205 3 C -0.338314 4 C -0.338314 5 C -0.020205 6 C -0.338314 7 H 0.144286 8 H 0.117075 9 H 0.117075 10 H 0.145594 11 H 0.144286 12 H 0.145594 13 H 0.144286 14 H 0.145594 15 H 0.145594 16 H 0.144286 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048435 2 C 0.096870 3 C -0.048435 4 C -0.048435 5 C 0.096870 6 C -0.048435 APT charges: 1 1 C 0.081448 2 C -0.122061 3 C 0.081448 4 C 0.081448 5 C -0.122061 6 C 0.081448 7 H -0.008572 8 H 0.004158 9 H 0.004158 10 H -0.013925 11 H -0.008572 12 H -0.013925 13 H -0.008572 14 H -0.013925 15 H -0.013925 16 H -0.008572 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058952 2 C -0.117903 3 C 0.058952 4 C 0.058952 5 C -0.117903 6 C 0.058952 Electronic spatial extent (au): = 605.5838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0614 Tot= 0.0614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5701 YY= -42.4788 ZZ= -35.6124 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3170 YY= -4.5917 ZZ= 2.2747 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2158 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5444 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5420 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.1386 YYYY= -436.1860 ZZZZ= -94.8144 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4754 XXZZ= -70.2645 YYZZ= -79.0202 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251405808687D+02 E-N=-9.924286407177D+02 KE= 2.321693781527D+02 Symmetry A1 KE= 7.471345132810D+01 Symmetry A2 KE= 3.981795367716D+01 Symmetry B1 KE= 4.133573612989D+01 Symmetry B2 KE= 7.630223701752D+01 Exact polarizability: 80.962 0.000 72.814 0.000 0.000 55.236 Approx polarizability: 140.146 0.000 124.903 0.000 0.000 81.651 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 --- -530.5201 -9.0208 -0.0009 -0.0008 -0.0004 15.5210 Low frequencies --- 17.7514 135.4729 261.6027 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.2099320 4.5746026 0.5194776 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 B1 A2 A1 Frequencies -- -530.5201 135.4195 261.6027 Red. masses -- 9.1464 2.2434 6.7623 Frc consts -- 1.5167 0.0242 0.2727 IR Inten -- 0.3354 0.0000 0.2854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.43 -0.01 -0.04 -0.01 0.16 0.01 0.35 0.01 2 6 0.06 0.00 0.00 0.04 0.00 0.00 0.00 0.14 -0.03 3 6 -0.03 -0.43 0.01 -0.04 0.01 -0.16 -0.01 0.35 0.01 4 6 -0.03 0.43 0.01 0.04 0.01 0.16 -0.01 -0.35 0.01 5 6 0.06 0.00 0.00 -0.04 0.00 0.00 0.00 -0.14 -0.03 6 6 -0.03 -0.43 -0.01 0.04 -0.01 -0.16 0.01 -0.35 0.01 7 1 0.01 0.20 -0.02 0.04 0.04 0.33 0.02 0.28 0.01 8 1 0.02 0.00 0.00 0.19 0.00 0.00 0.00 0.20 -0.01 9 1 0.02 0.00 0.00 -0.19 0.00 0.00 0.00 -0.20 -0.01 10 1 -0.03 0.15 -0.02 0.22 -0.11 -0.17 -0.02 -0.13 0.01 11 1 0.01 -0.20 -0.02 -0.04 0.04 -0.33 0.02 -0.28 0.01 12 1 -0.03 -0.15 -0.02 -0.22 -0.11 0.17 -0.02 0.13 0.01 13 1 0.01 -0.20 0.02 0.04 -0.04 -0.33 -0.02 0.28 0.01 14 1 -0.03 0.15 0.02 -0.22 0.11 -0.17 0.02 0.13 0.01 15 1 -0.03 -0.15 0.02 0.22 0.11 0.17 0.02 -0.13 0.01 16 1 0.01 0.20 0.02 -0.04 -0.04 0.33 -0.02 -0.28 0.01 4 5 6 A2 B2 B2 Frequencies -- 339.2896 385.0378 401.4890 Red. masses -- 4.4916 2.0931 1.7248 Frc consts -- 0.3046 0.1828 0.1638 IR Inten -- 0.0000 6.3123 1.9696 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.21 0.05 0.00 0.07 0.09 0.09 0.02 -0.03 2 6 0.13 0.00 0.00 0.00 -0.15 -0.01 0.00 -0.03 0.12 3 6 0.16 -0.21 -0.05 0.00 0.07 0.09 -0.09 0.02 -0.03 4 6 -0.16 -0.21 0.05 0.00 0.07 -0.09 0.09 0.02 0.03 5 6 -0.13 0.00 0.00 0.00 -0.15 0.01 0.00 -0.03 -0.12 6 6 -0.16 0.21 -0.05 0.00 0.07 -0.09 -0.09 0.02 0.03 7 1 0.15 0.24 0.04 0.00 0.02 0.08 -0.04 -0.02 -0.27 8 1 0.17 0.00 0.00 0.00 -0.53 -0.08 0.00 -0.11 0.10 9 1 -0.17 0.00 0.00 0.00 -0.53 0.08 0.00 -0.11 -0.10 10 1 -0.16 0.21 -0.05 0.06 0.25 -0.09 -0.37 0.08 0.05 11 1 -0.15 0.24 -0.04 0.00 0.02 -0.08 0.04 -0.02 0.27 12 1 0.16 0.21 0.05 -0.06 0.25 0.09 0.37 0.08 -0.05 13 1 0.15 -0.24 -0.04 0.00 0.02 0.08 0.04 -0.02 -0.27 14 1 0.16 -0.21 -0.05 0.06 0.25 0.09 -0.37 0.08 -0.05 15 1 -0.16 -0.21 0.05 -0.06 0.25 -0.09 0.37 0.08 0.05 16 1 -0.15 -0.24 0.04 0.00 0.02 -0.08 -0.04 -0.02 0.27 7 8 9 A1 A1 A1 Frequencies -- 403.9978 437.1402 747.2950 Red. masses -- 2.0928 1.8405 1.4066 Frc consts -- 0.2013 0.2072 0.4628 IR Inten -- 0.1521 0.0668 0.0147 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.05 0.09 0.03 -0.02 -0.03 0.00 0.01 2 6 0.00 0.16 0.12 0.00 -0.12 0.08 0.00 0.13 0.00 3 6 -0.04 -0.04 -0.05 -0.09 0.03 -0.02 0.03 0.00 0.01 4 6 -0.04 0.04 -0.05 -0.09 -0.03 -0.02 0.03 0.00 0.01 5 6 0.00 -0.16 0.12 0.00 0.12 0.08 0.00 -0.13 0.00 6 6 0.04 0.04 -0.05 0.09 -0.03 -0.02 -0.03 0.00 0.01 7 1 -0.02 0.07 -0.12 -0.03 -0.01 -0.25 -0.02 -0.38 -0.13 8 1 0.00 0.49 0.17 0.00 -0.30 0.05 0.00 -0.23 -0.06 9 1 0.00 -0.49 0.17 0.00 0.30 0.05 0.00 0.23 -0.06 10 1 0.20 0.17 -0.06 0.32 -0.11 -0.04 0.08 -0.22 0.01 11 1 -0.02 -0.07 -0.12 -0.03 0.01 -0.25 -0.02 0.38 -0.13 12 1 0.20 -0.17 -0.06 0.32 0.11 -0.04 0.08 0.22 0.01 13 1 0.02 0.07 -0.12 0.03 -0.01 -0.25 0.02 -0.38 -0.13 14 1 -0.20 -0.17 -0.06 -0.32 0.11 -0.04 -0.08 0.22 0.01 15 1 -0.20 0.17 -0.06 -0.32 -0.11 -0.04 -0.08 -0.22 0.01 16 1 0.02 -0.07 -0.12 0.03 0.01 -0.25 0.02 0.38 -0.13 10 11 12 B2 B1 B1 Frequencies -- 769.2951 783.1310 831.6846 Red. masses -- 1.4514 1.1067 1.0966 Frc consts -- 0.5061 0.3999 0.4469 IR Inten -- 39.6904 1.7145 23.3800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.02 0.01 -0.02 -0.04 -0.03 0.00 -0.02 2 6 0.00 0.13 0.01 0.01 0.00 0.00 0.05 0.00 0.00 3 6 0.03 -0.03 0.02 0.01 0.02 0.04 -0.03 0.00 0.02 4 6 -0.03 -0.03 -0.02 0.01 -0.02 0.04 -0.03 0.00 0.02 5 6 0.00 0.13 -0.01 0.01 0.00 0.00 0.05 0.00 0.00 6 6 0.03 -0.03 -0.02 0.01 0.02 -0.04 -0.03 0.00 -0.02 7 1 0.01 -0.39 -0.06 0.07 0.28 0.19 0.06 -0.38 -0.02 8 1 0.00 -0.35 -0.08 -0.06 0.00 0.00 0.07 0.00 0.00 9 1 0.00 -0.35 0.08 -0.06 0.00 0.00 0.07 0.00 0.00 10 1 -0.03 0.14 -0.02 -0.19 0.30 -0.03 -0.05 0.30 -0.02 11 1 -0.01 -0.39 0.06 0.07 -0.28 0.19 0.06 0.38 -0.02 12 1 0.03 0.14 0.02 -0.19 -0.30 -0.03 -0.05 -0.30 -0.02 13 1 -0.01 -0.39 -0.06 0.07 -0.28 -0.19 0.06 0.38 0.02 14 1 -0.03 0.14 0.02 -0.19 0.30 0.03 -0.05 0.30 0.02 15 1 0.03 0.14 -0.02 -0.19 -0.30 0.03 -0.05 -0.30 0.02 16 1 0.01 -0.39 0.06 0.07 0.28 -0.19 0.06 -0.38 0.02 13 14 15 A2 A2 A1 Frequencies -- 864.8661 960.6505 981.9034 Red. masses -- 1.1890 1.0635 1.2363 Frc consts -- 0.5240 0.5782 0.7023 IR Inten -- 0.0000 0.0000 2.4307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.06 -0.01 -0.01 0.03 0.02 -0.04 -0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.08 0.01 3 6 -0.02 0.00 -0.06 -0.01 0.01 -0.03 -0.02 -0.04 -0.01 4 6 0.02 0.00 0.06 0.01 0.01 0.03 -0.02 0.04 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.08 0.01 6 6 0.02 0.00 -0.06 0.01 -0.01 -0.03 0.02 0.04 -0.01 7 1 -0.08 -0.30 -0.17 -0.17 0.20 -0.16 -0.02 0.35 0.07 8 1 0.11 0.00 0.00 0.22 0.00 0.00 0.00 -0.28 -0.06 9 1 -0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.28 -0.06 10 1 -0.16 0.29 -0.05 -0.28 -0.22 -0.01 -0.02 -0.28 0.00 11 1 0.08 -0.30 0.17 0.17 0.20 0.16 -0.02 -0.35 0.07 12 1 0.16 0.29 0.05 0.28 -0.22 0.01 -0.02 0.28 0.00 13 1 -0.08 0.30 0.17 -0.17 -0.20 0.16 0.02 0.35 0.07 14 1 0.16 -0.29 -0.05 0.28 0.22 -0.01 0.02 0.28 0.00 15 1 -0.16 -0.29 0.05 -0.28 0.22 0.01 0.02 -0.28 0.00 16 1 0.08 0.30 -0.17 0.17 -0.20 -0.16 0.02 -0.35 0.07 16 17 18 B1 B2 A2 Frequencies -- 989.4354 1013.0204 1020.1462 Red. masses -- 1.0830 1.3884 1.2413 Frc consts -- 0.6247 0.8394 0.7611 IR Inten -- 0.0927 0.2574 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.04 0.07 0.01 0.01 -0.07 0.00 2 6 0.00 0.00 0.00 0.00 -0.05 -0.04 0.01 0.00 0.00 3 6 -0.02 0.01 -0.03 -0.04 0.07 0.01 0.01 0.07 0.00 4 6 -0.02 -0.01 -0.03 0.04 0.07 -0.01 -0.01 0.07 0.00 5 6 0.00 0.00 0.00 0.00 -0.05 0.04 -0.01 0.00 0.00 6 6 -0.02 0.01 0.03 -0.04 0.07 -0.01 -0.01 -0.07 0.00 7 1 -0.17 0.16 -0.16 0.15 -0.37 0.03 -0.07 0.33 0.03 8 1 0.27 0.00 0.00 0.00 0.20 0.01 0.01 0.00 0.00 9 1 0.27 0.00 0.00 0.00 0.20 -0.01 -0.01 0.00 0.00 10 1 0.27 0.24 0.01 -0.01 -0.25 -0.01 0.01 0.36 -0.01 11 1 -0.17 -0.16 -0.16 -0.15 -0.37 -0.03 0.07 0.33 -0.03 12 1 0.27 -0.24 0.01 0.01 -0.25 0.01 -0.01 0.36 0.01 13 1 -0.17 -0.16 0.16 -0.15 -0.37 0.03 -0.07 -0.33 -0.03 14 1 0.27 0.24 -0.01 -0.01 -0.25 0.01 -0.01 -0.36 -0.01 15 1 0.27 -0.24 -0.01 0.01 -0.25 -0.01 0.01 -0.36 0.01 16 1 -0.17 0.16 0.16 0.15 -0.37 -0.03 0.07 -0.33 0.03 19 20 21 A1 B2 A1 Frequencies -- 1037.3501 1040.6675 1079.9656 Red. masses -- 1.4352 1.4138 1.3467 Frc consts -- 0.9100 0.9021 0.9254 IR Inten -- 0.1684 42.6083 0.0356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.02 -0.08 0.01 0.03 0.08 -0.01 0.01 2 6 0.00 -0.05 0.00 0.00 -0.06 -0.01 0.00 -0.03 -0.05 3 6 0.09 -0.01 0.02 0.08 0.01 0.03 -0.08 -0.01 0.01 4 6 0.09 0.01 0.02 -0.08 0.01 -0.03 -0.08 0.01 0.01 5 6 0.00 0.05 0.00 0.00 -0.06 0.01 0.00 0.03 -0.05 6 6 -0.09 0.01 0.02 0.08 0.01 -0.03 0.08 0.01 0.01 7 1 -0.25 0.11 -0.21 -0.18 -0.13 -0.20 0.16 -0.13 0.10 8 1 0.00 0.34 0.07 0.00 0.45 0.09 0.00 0.42 0.03 9 1 0.00 -0.34 0.07 0.00 0.45 -0.09 0.00 -0.42 0.03 10 1 0.08 -0.24 0.00 -0.07 0.20 -0.01 -0.03 -0.31 0.03 11 1 -0.25 -0.11 -0.21 0.18 -0.13 0.20 0.16 0.13 0.10 12 1 0.08 0.24 0.00 0.07 0.20 0.01 -0.03 0.31 0.03 13 1 0.25 0.11 -0.21 0.18 -0.13 -0.20 -0.16 -0.13 0.10 14 1 -0.08 0.24 0.00 -0.07 0.20 0.01 0.03 0.31 0.03 15 1 -0.08 -0.24 0.00 0.07 0.20 -0.01 0.03 -0.31 0.03 16 1 0.25 -0.11 -0.21 -0.18 -0.13 0.20 -0.16 0.13 0.10 22 23 24 B2 B1 B2 Frequencies -- 1081.2882 1284.7923 1286.6511 Red. masses -- 1.3313 1.3792 2.1731 Frc consts -- 0.9171 1.3413 2.1196 IR Inten -- 7.2288 0.8691 0.2254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.00 -0.04 -0.01 -0.05 -0.04 0.03 -0.09 2 6 0.00 0.00 0.01 0.09 0.00 0.00 0.00 -0.05 0.17 3 6 0.08 0.04 0.00 -0.04 0.01 0.05 0.04 0.03 -0.09 4 6 -0.08 0.04 0.00 -0.04 -0.01 0.05 -0.04 0.03 0.09 5 6 0.00 0.00 -0.01 0.09 0.00 0.00 0.00 -0.05 -0.17 6 6 0.08 0.04 0.00 -0.04 0.01 -0.05 0.04 0.03 0.09 7 1 -0.18 0.06 -0.16 -0.07 0.06 -0.06 0.02 -0.12 -0.02 8 1 0.00 -0.28 -0.04 0.56 0.00 0.00 0.00 -0.06 0.18 9 1 0.00 -0.28 0.04 0.56 0.00 0.00 0.00 -0.06 -0.18 10 1 -0.09 -0.37 0.02 -0.21 -0.18 -0.04 0.43 0.04 0.07 11 1 0.18 0.06 0.16 -0.07 -0.06 -0.06 -0.02 -0.12 0.02 12 1 0.09 -0.37 -0.02 -0.21 0.18 -0.04 -0.43 0.04 -0.07 13 1 0.18 0.06 -0.16 -0.07 -0.06 0.06 -0.02 -0.12 -0.02 14 1 -0.09 -0.37 -0.02 -0.21 -0.18 0.04 0.43 0.04 -0.07 15 1 0.09 -0.37 0.02 -0.21 0.18 0.04 -0.43 0.04 0.07 16 1 -0.18 0.06 0.16 -0.07 0.06 0.06 0.02 -0.12 0.02 25 26 27 A1 A2 B1 Frequencies -- 1293.9446 1305.1889 1447.6801 Red. masses -- 2.0189 1.2587 1.3210 Frc consts -- 1.9915 1.2633 1.6312 IR Inten -- 0.5651 0.0000 4.0021 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.09 -0.04 0.02 -0.05 -0.01 -0.01 0.03 2 6 0.00 -0.04 0.17 0.05 0.00 0.00 0.11 0.00 0.00 3 6 0.02 0.02 -0.09 -0.04 -0.02 0.05 -0.01 0.01 -0.03 4 6 0.02 -0.02 -0.09 0.04 -0.02 -0.05 -0.01 -0.01 -0.03 5 6 0.00 0.04 0.17 -0.05 0.00 0.00 0.11 0.00 0.00 6 6 -0.02 -0.02 -0.09 0.04 0.02 0.05 -0.01 0.01 0.03 7 1 0.04 -0.09 0.01 -0.03 -0.01 -0.05 -0.20 0.06 -0.27 8 1 0.00 -0.03 0.17 0.63 0.00 0.00 -0.41 0.00 0.00 9 1 0.00 0.03 0.17 -0.63 0.00 0.00 -0.41 0.00 0.00 10 1 -0.41 -0.16 -0.06 0.19 0.04 0.05 -0.20 0.02 0.03 11 1 0.04 0.09 0.01 0.03 -0.01 0.05 -0.20 -0.06 -0.27 12 1 -0.41 0.16 -0.06 -0.19 0.04 -0.05 -0.20 -0.02 0.03 13 1 -0.04 -0.09 0.01 -0.03 0.01 0.05 -0.20 -0.06 0.27 14 1 0.41 0.16 -0.06 -0.19 -0.04 0.05 -0.20 0.02 -0.03 15 1 0.41 -0.16 -0.06 0.19 -0.04 -0.05 -0.20 -0.02 -0.03 16 1 -0.04 0.09 0.01 0.03 0.01 -0.05 -0.20 0.06 0.27 28 29 30 A2 B2 A1 Frequencies -- 1460.0937 1542.4316 1556.6705 Red. masses -- 1.1880 1.3406 1.2923 Frc consts -- 1.4922 1.8792 1.8450 IR Inten -- 0.0000 0.3428 5.4837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.07 -0.01 0.04 -0.06 0.01 -0.04 2 6 -0.08 0.00 0.00 0.00 0.02 -0.04 0.00 -0.02 0.03 3 6 -0.01 0.01 0.02 -0.07 -0.01 0.04 0.06 0.01 -0.04 4 6 0.01 0.01 -0.02 0.07 -0.01 -0.04 0.06 -0.01 -0.04 5 6 0.08 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.03 6 6 0.01 -0.01 0.02 -0.07 -0.01 -0.04 -0.06 -0.01 -0.04 7 1 0.20 -0.03 0.31 -0.16 0.03 -0.34 0.16 -0.02 0.33 8 1 0.24 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 9 1 -0.24 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 10 1 -0.28 0.05 0.03 0.31 -0.05 -0.07 0.31 -0.07 -0.06 11 1 -0.20 -0.03 -0.31 0.16 0.03 0.34 0.16 0.02 0.33 12 1 0.28 0.05 -0.03 -0.31 -0.05 0.07 0.31 0.07 -0.06 13 1 0.20 0.03 -0.31 0.16 0.03 -0.34 -0.16 -0.02 0.33 14 1 0.28 -0.05 0.03 0.31 -0.05 0.07 -0.31 0.07 -0.06 15 1 -0.28 -0.05 -0.03 -0.31 -0.05 -0.07 -0.31 -0.07 -0.06 16 1 -0.20 0.03 0.31 -0.16 0.03 0.34 -0.16 0.02 0.33 31 32 33 B1 A2 B2 Frequencies -- 1575.1246 1639.1705 3135.2705 Red. masses -- 1.8789 3.4706 1.0843 Frc consts -- 2.7465 5.4942 6.2797 IR Inten -- 0.2045 0.0000 8.5195 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 -0.03 0.14 -0.02 0.04 0.01 0.00 0.00 2 6 0.14 0.00 0.00 -0.26 0.00 0.00 0.00 -0.01 0.06 3 6 -0.09 0.01 0.03 0.14 0.02 -0.04 -0.01 0.00 0.00 4 6 -0.09 -0.01 0.03 -0.14 0.02 0.04 0.01 0.00 0.00 5 6 0.14 0.00 0.00 0.26 0.00 0.00 0.00 -0.01 -0.06 6 6 -0.09 0.01 -0.03 -0.14 -0.02 -0.04 -0.01 0.00 0.00 7 1 0.05 0.05 0.26 0.01 -0.01 -0.20 -0.10 -0.02 0.06 8 1 -0.27 0.00 0.00 0.35 0.00 0.00 0.00 0.12 -0.67 9 1 -0.27 0.00 0.00 -0.35 0.00 0.00 0.00 0.12 0.67 10 1 0.33 -0.09 -0.06 0.29 -0.02 -0.09 0.00 0.00 0.03 11 1 0.05 -0.05 0.26 -0.01 -0.01 0.20 0.10 -0.02 -0.06 12 1 0.33 0.09 -0.06 -0.29 -0.02 0.09 0.00 0.00 -0.03 13 1 0.05 -0.05 -0.26 0.01 0.01 0.20 0.10 -0.02 0.06 14 1 0.33 -0.09 0.06 -0.29 0.02 -0.09 0.00 0.00 -0.03 15 1 0.33 0.09 0.06 0.29 0.02 0.09 0.00 0.00 0.03 16 1 0.05 0.05 -0.26 -0.01 0.01 -0.20 -0.10 -0.02 -0.06 34 35 36 A1 A2 B2 Frequencies -- 3138.4682 3147.9618 3151.9467 Red. masses -- 1.0856 1.0582 1.0616 Frc consts -- 6.3000 6.1785 6.2137 IR Inten -- 33.3401 0.0000 10.8010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 0.00 0.02 0.03 0.00 0.02 2 6 0.00 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.01 0.00 0.00 0.03 0.00 -0.02 -0.03 0.00 0.02 4 6 0.01 0.00 0.00 -0.03 0.00 0.02 0.03 0.00 -0.02 5 6 0.00 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 0.00 0.00 -0.03 0.00 -0.02 -0.03 0.00 -0.02 7 1 0.09 0.02 -0.05 -0.26 -0.06 0.16 -0.25 -0.06 0.15 8 1 0.00 -0.12 0.68 0.00 0.00 0.00 0.00 -0.02 0.13 9 1 0.00 0.12 0.68 0.00 0.00 0.00 0.00 -0.02 -0.13 10 1 0.00 0.00 0.01 0.02 0.00 0.39 0.02 0.01 0.39 11 1 0.09 -0.02 -0.05 0.26 -0.06 -0.16 0.25 -0.06 -0.15 12 1 0.00 0.00 0.01 -0.02 0.00 -0.39 -0.02 0.01 -0.39 13 1 -0.09 0.02 -0.05 -0.26 0.06 -0.16 0.25 -0.06 0.15 14 1 0.00 0.00 0.01 -0.02 0.00 0.39 0.02 0.01 -0.39 15 1 0.00 0.00 0.01 0.02 0.00 -0.39 -0.02 0.01 0.39 16 1 -0.09 -0.02 -0.05 0.26 0.06 0.16 -0.25 -0.06 -0.15 37 38 39 B1 A1 A2 Frequencies -- 3157.4306 3163.0621 3226.2560 Red. masses -- 1.0552 1.0597 1.1166 Frc consts -- 6.1983 6.2464 6.8476 IR Inten -- 31.6538 5.1397 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 -0.03 0.00 -0.02 -0.03 -0.01 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.03 -0.01 -0.02 0.03 0.00 -0.02 -0.03 0.01 -0.04 4 6 0.03 0.01 -0.02 0.03 0.00 -0.02 0.03 0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.03 -0.01 0.02 -0.03 0.00 -0.02 0.03 -0.01 -0.04 7 1 -0.29 -0.07 0.17 0.28 0.07 -0.17 0.33 0.08 -0.19 8 1 0.00 0.00 0.00 0.00 0.02 -0.11 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.02 -0.11 0.00 0.00 0.00 10 1 -0.02 0.00 -0.36 0.02 0.01 0.36 0.03 0.00 0.31 11 1 -0.29 0.07 0.17 0.28 -0.07 -0.17 -0.33 0.08 0.19 12 1 -0.02 0.00 -0.36 0.02 -0.01 0.36 -0.03 0.00 -0.31 13 1 -0.29 0.07 -0.17 -0.28 0.07 -0.17 0.33 -0.08 0.19 14 1 -0.02 0.00 0.36 -0.02 -0.01 0.36 -0.03 0.00 0.31 15 1 -0.02 0.00 0.36 -0.02 0.01 0.36 0.03 0.00 -0.31 16 1 -0.29 -0.07 -0.17 -0.28 -0.07 -0.17 -0.33 -0.08 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3227.3542 3237.5978 3241.3819 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8464 6.8850 6.8979 IR Inten -- 1.2051 14.5057 48.5324 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 0.02 0.01 -0.04 -0.02 -0.01 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.03 0.01 -0.04 0.02 -0.01 0.04 0.02 -0.01 0.04 4 6 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.01 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.03 0.01 0.04 0.02 -0.01 -0.04 -0.02 0.01 0.04 7 1 -0.33 -0.07 0.18 -0.31 -0.07 0.17 0.30 0.07 -0.17 8 1 0.00 -0.02 0.11 0.00 0.00 0.00 0.00 0.02 -0.10 9 1 0.00 -0.02 -0.11 0.00 0.00 0.00 0.00 -0.02 -0.10 10 1 -0.03 0.00 -0.31 0.03 0.00 0.34 -0.03 0.00 -0.34 11 1 0.33 -0.07 -0.18 -0.31 0.07 0.17 0.30 -0.07 -0.17 12 1 0.03 0.00 0.31 0.03 0.00 0.34 -0.03 0.00 -0.34 13 1 0.33 -0.07 0.18 -0.31 0.07 -0.17 -0.30 0.07 -0.17 14 1 -0.03 0.00 0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 15 1 0.03 0.00 -0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 16 1 -0.33 -0.07 -0.18 -0.31 -0.07 -0.17 -0.30 -0.07 -0.17 ------------------- - 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 -- 406.25937 506.01044 791.53282 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21320 0.17117 0.10943 Rotational constants (GHZ): 4.44234 3.56661 2.28006 1 imaginary frequencies ignored. Zero-point vibrational energy 369545.3 (Joules/Mol) 88.32345 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.84 376.39 488.16 553.98 577.65 (Kelvin) 581.26 628.95 1075.19 1106.84 1126.75 1196.61 1244.35 1382.16 1412.74 1423.58 1457.51 1467.76 1492.51 1497.29 1553.83 1555.73 1848.53 1851.20 1861.70 1877.87 2082.89 2100.75 2219.21 2239.70 2266.25 2358.40 4510.95 4515.55 4529.21 4534.94 4542.83 4550.94 4641.86 4643.44 4658.18 4663.62 Zero-point correction= 0.140752 (Hartree/Particle) Thermal correction to Energy= 0.147087 Thermal correction to Enthalpy= 0.148031 Thermal correction to Gibbs Free Energy= 0.111996 Sum of electronic and zero-point Energies= -234.402341 Sum of electronic and thermal Energies= -234.396006 Sum of electronic and thermal Enthalpies= -234.395062 Sum of electronic and thermal Free Energies= -234.431097 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.299 24.519 75.842 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.212 Vibrational 90.521 18.558 11.501 Vibration 1 0.613 1.918 2.868 Vibration 2 0.669 1.743 1.651 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.019 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.305795D-51 -51.514570 -118.616681 Total V=0 0.168613D+14 13.226892 30.456045 Vib (Bot) 0.144911D-63 -63.838900 -146.994499 Vib (Bot) 1 0.150335D+01 0.177060 0.407696 Vib (Bot) 2 0.741882D+00 -0.129665 -0.298565 Vib (Bot) 3 0.547521D+00 -0.261599 -0.602354 Vib (Bot) 4 0.467918D+00 -0.329830 -0.759462 Vib (Bot) 5 0.443454D+00 -0.353151 -0.813161 Vib (Bot) 6 0.439887D+00 -0.356659 -0.821238 Vib (Bot) 7 0.396358D+00 -0.401913 -0.925438 Vib (V=0) 0.799029D+01 0.902563 2.078227 Vib (V=0) 1 0.208432D+01 0.318964 0.734442 Vib (V=0) 2 0.139464D+01 0.144463 0.332639 Vib (V=0) 3 0.124147D+01 0.093937 0.216297 Vib (V=0) 4 0.118480D+01 0.073644 0.169572 Vib (V=0) 5 0.116832D+01 0.067562 0.155567 Vib (V=0) 6 0.116596D+01 0.066683 0.153543 Vib (V=0) 7 0.113804D+01 0.056159 0.129311 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.721992D+05 4.858532 11.187184 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020958 0.000020936 -0.000025448 2 6 0.000000000 -0.000007661 0.000028687 3 6 0.000020958 0.000020936 -0.000025448 4 6 0.000020958 -0.000020936 -0.000025448 5 6 0.000000000 0.000007661 0.000028687 6 6 -0.000020958 -0.000020936 -0.000025448 7 1 0.000004334 -0.000017112 0.000005723 8 1 0.000000000 -0.000020390 -0.000013875 9 1 0.000000000 0.000020390 -0.000013875 10 1 0.000004711 -0.000007735 0.000012319 11 1 0.000004334 0.000017112 0.000005723 12 1 0.000004711 0.000007735 0.000012319 13 1 -0.000004334 -0.000017112 0.000005723 14 1 -0.000004711 0.000007735 0.000012319 15 1 -0.000004711 -0.000007735 0.000012319 16 1 -0.000004334 0.000017112 0.000005723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028687 RMS 0.000015406 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 --- -0.11717 0.00153 0.01008 0.01016 0.01232 Eigenvalues --- 0.01234 0.01586 0.01691 0.02779 0.02864 Eigenvalues --- 0.03291 0.03487 0.03534 0.04670 0.05033 Eigenvalues --- 0.06881 0.07024 0.07815 0.07985 0.08412 Eigenvalues --- 0.08815 0.12733 0.14289 0.15688 0.15956 Eigenvalues --- 0.16071 0.20236 0.20627 0.28381 0.30109 Eigenvalues --- 0.42203 0.48827 0.61721 0.63536 0.80042 Eigenvalues --- 0.91234 0.93065 0.93324 1.06645 1.11594 Eigenvalues --- 1.12777 1.25198 Eigenvalue 1 is -1.17D-01 should be greater than 0.000000 Eigenvector: Y3 Y6 Y4 Y1 X5 1 -0.48823 -0.48823 0.48823 0.48823 0.06696 X2 Y13 Y11 Y16 Y7 1 0.06696 -0.06300 -0.06300 0.06300 0.06300 Angle between quadratic step and forces= 62.42 degrees. ClnCor: largest displacement from symmetrization is 6.05D-11 for atom 11. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.86D-32 for atom 5. TrRot= 0.000000 0.000000 0.000016 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.30576 -0.00002 0.00000 -0.00005 -0.00005 2.30571 Y1 2.08494 0.00002 0.00000 0.00017 0.00017 2.08511 Z1 0.33440 -0.00003 0.00000 0.00012 0.00013 0.33453 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.69987 -0.00001 0.00000 -0.00039 -0.00039 2.69948 Z2 -0.77797 0.00003 0.00000 -0.00015 -0.00013 -0.77810 X3 -2.30576 0.00002 0.00000 0.00005 0.00005 -2.30571 Y3 2.08494 0.00002 0.00000 0.00017 0.00017 2.08511 Z3 0.33440 -0.00003 0.00000 0.00012 0.00013 0.33453 X4 -2.30576 0.00002 0.00000 0.00005 0.00005 -2.30571 Y4 -2.08494 -0.00002 0.00000 -0.00017 -0.00017 -2.08511 Z4 0.33440 -0.00003 0.00000 0.00012 0.00013 0.33453 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.69987 0.00001 0.00000 0.00039 0.00039 -2.69948 Z5 -0.77797 0.00003 0.00000 -0.00015 -0.00013 -0.77810 X6 2.30576 -0.00002 0.00000 -0.00005 -0.00005 2.30571 Y6 -2.08494 -0.00002 0.00000 -0.00017 -0.00017 -2.08511 Z6 0.33440 -0.00003 0.00000 0.00012 0.00013 0.33453 X7 4.05724 0.00000 0.00000 0.00009 0.00009 4.05734 Y7 2.51137 -0.00002 0.00000 -0.00082 -0.00082 2.51055 Z7 -0.65040 0.00001 0.00000 -0.00002 -0.00001 -0.65041 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 3.05402 -0.00002 0.00000 -0.00211 -0.00211 3.05190 Z8 -2.80922 -0.00001 0.00000 -0.00048 -0.00047 -2.80969 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -3.05402 0.00002 0.00000 0.00211 0.00211 -3.05190 Z9 -2.80922 -0.00001 0.00000 -0.00048 -0.00047 -2.80969 X10 2.45702 0.00000 0.00000 -0.00001 -0.00001 2.45701 Y10 -2.10244 -0.00001 0.00000 -0.00082 -0.00082 -2.10326 Z10 2.38253 0.00001 0.00000 0.00016 0.00017 2.38271 X11 4.05724 0.00000 0.00000 0.00009 0.00009 4.05734 Y11 -2.51137 0.00002 0.00000 0.00082 0.00082 -2.51055 Z11 -0.65040 0.00001 0.00000 -0.00002 -0.00001 -0.65041 X12 2.45702 0.00000 0.00000 -0.00001 -0.00001 2.45701 Y12 2.10244 0.00001 0.00000 0.00082 0.00082 2.10326 Z12 2.38253 0.00001 0.00000 0.00016 0.00017 2.38271 X13 -4.05724 0.00000 0.00000 -0.00009 -0.00009 -4.05734 Y13 2.51137 -0.00002 0.00000 -0.00082 -0.00082 2.51055 Z13 -0.65040 0.00001 0.00000 -0.00002 -0.00001 -0.65041 X14 -2.45702 0.00000 0.00000 0.00001 0.00001 -2.45701 Y14 2.10244 0.00001 0.00000 0.00082 0.00082 2.10326 Z14 2.38253 0.00001 0.00000 0.00016 0.00017 2.38271 X15 -2.45702 0.00000 0.00000 0.00001 0.00001 -2.45701 Y15 -2.10244 -0.00001 0.00000 -0.00082 -0.00082 -2.10326 Z15 2.38253 0.00001 0.00000 0.00016 0.00017 2.38271 X16 -4.05724 0.00000 0.00000 -0.00009 -0.00009 -4.05734 Y16 -2.51137 0.00002 0.00000 0.00082 0.00082 -2.51055 Z16 -0.65040 0.00001 0.00000 -0.00002 -0.00001 -0.65041 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002113 0.001800 NO RMS Displacement 0.000568 0.001200 YES Predicted change in Energy=-9.716317D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RB3LYP|6-31G(d)|C6H10|STH13|08-Dec -2015|0||# freq b3lyp/6-31g(d) geom=connectivity||Title Card Required| |0,1|C,1.22015699,1.10330082,0.17695643|C,0.,1.42870958,-0.4116852|C,- 1.22015699,1.10330082,0.17695643|C,-1.22015699,-1.10330082,0.17695643| C,0.,-1.42870958,-0.4116852|C,1.22015699,-1.10330082,0.17695643|H,2.14 700092,1.32896021,-0.34417757|H,0.,1.61611617,-1.48657546|H,0.,-1.6161 1617,-1.48657546|H,1.30019939,-1.11256411,1.26078232|H,2.14700092,-1.3 2896021,-0.34417757|H,1.30019939,1.11256411,1.26078232|H,-2.14700092,1 .32896021,-0.34417757|H,-1.30019939,1.11256411,1.26078232|H,-1.3001993 9,-1.11256411,1.26078232|H,-2.14700092,-1.32896021,-0.34417757||Versio 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M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 12:40:35 2015.