Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9080. 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 14-Dec-2015 ****************************************** %chk=H:\Y3 Computational\Boat TS\OPT_CHAIR_QST2_CHANGESHAPE_DFT_FREQ.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 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=-5,75=-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 1.22006 1.10315 0.17702 C 0. 1.42858 -0.41189 C -1.22006 1.10315 0.17702 C -1.22006 -1.10315 0.17702 C 0. -1.42858 -0.41189 C 1.22006 -1.10315 0.17702 H 2.14712 1.32857 -0.34384 H 0. 1.61534 -1.48689 H 0. -1.61534 -1.48689 H 1.29968 -1.1125 1.26087 H 2.14712 -1.32857 -0.34384 H 1.29968 1.1125 1.26087 H -2.14712 1.32857 -0.34384 H -1.29968 1.1125 1.26087 H -1.29968 -1.1125 1.26087 H -2.14712 -1.32857 -0.34384 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 1.220064 1.103145 0.177015 2 6 0 0.000000 1.428584 -0.411892 3 6 0 -1.220064 1.103145 0.177015 4 6 0 -1.220064 -1.103145 0.177015 5 6 0 0.000000 -1.428584 -0.411892 6 6 0 1.220064 -1.103145 0.177015 7 1 0 2.147116 1.328571 -0.343837 8 1 0 0.000000 1.615339 -1.486889 9 1 0 0.000000 -1.615339 -1.486889 10 1 0 1.299682 -1.112497 1.260866 11 1 0 2.147116 -1.328571 -0.343837 12 1 0 1.299682 1.112497 1.260866 13 1 0 -2.147116 1.328571 -0.343837 14 1 0 -1.299682 1.112497 1.260866 15 1 0 -1.299682 -1.112497 1.260866 16 1 0 -2.147116 -1.328571 -0.343837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393298 0.000000 3 C 2.440128 1.393298 0.000000 4 C 3.289672 2.871414 2.206290 0.000000 5 C 2.871414 2.857168 2.871414 1.393298 0.000000 6 C 2.206290 2.871414 3.289672 2.440128 1.393298 7 H 1.086982 2.150521 3.414675 4.185980 3.495231 8 H 2.125906 1.091099 2.125906 3.412812 3.228171 9 H 3.412812 3.228171 3.412812 2.125906 1.091099 10 H 2.467821 3.308230 3.526035 2.742980 2.141776 11 H 2.654045 3.495231 4.185980 3.414675 2.150521 12 H 1.086812 2.141776 2.742980 3.526035 3.308230 13 H 3.414675 2.150521 1.086982 2.654045 3.495231 14 H 2.742980 2.141776 1.086812 2.467821 3.308230 15 H 3.526035 3.308230 2.467821 1.086812 2.141776 16 H 4.185980 3.495231 2.654045 1.086982 2.150521 6 7 8 9 10 6 C 0.000000 7 H 2.654045 0.000000 8 H 3.412812 2.449267 0.000000 9 H 2.125906 3.818806 3.230678 0.000000 10 H 1.086812 3.041715 4.084167 3.080938 0.000000 11 H 1.086982 2.657142 3.818806 2.449267 1.827540 12 H 2.467821 1.827540 3.080938 4.084167 2.224994 13 H 4.185980 4.294232 2.449267 3.818806 4.518219 14 H 3.526035 3.808172 3.080938 4.084167 3.421592 15 H 2.742980 4.518219 4.084167 3.080938 2.599364 16 H 3.414675 5.049835 3.818806 2.449267 3.808172 11 12 13 14 15 11 H 0.000000 12 H 3.041715 0.000000 13 H 5.049835 3.808172 0.000000 14 H 4.518219 2.599364 1.827540 0.000000 15 H 3.808172 3.421592 3.041715 2.224994 0.000000 16 H 4.294232 4.518219 2.657142 3.041715 1.827540 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 1.220064 1.103145 0.177015 2 6 0 0.000000 1.428584 -0.411892 3 6 0 -1.220064 1.103145 0.177015 4 6 0 -1.220064 -1.103145 0.177015 5 6 0 0.000000 -1.428584 -0.411892 6 6 0 1.220064 -1.103145 0.177015 7 1 0 2.147116 1.328571 -0.343837 8 1 0 0.000000 1.615339 -1.486889 9 1 0 0.000000 -1.615339 -1.486889 10 1 0 1.299682 -1.112497 1.260866 11 1 0 2.147116 -1.328571 -0.343837 12 1 0 1.299682 1.112497 1.260866 13 1 0 -2.147116 1.328571 -0.343837 14 1 0 -1.299682 1.112497 1.260866 15 1 0 -1.299682 -1.112497 1.260866 16 1 0 -2.147116 -1.328571 -0.343837 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4426292 3.5673160 2.2805655 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 225.1519487765 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -234.543078714 A.U. after 12 cycles NFock= 12 Conv=0.22D-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=23327694. 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= 1.47D-02 2.28D-02. 18 vectors produced by pass 4 Test12= 1.11D-14 5.56D-09 XBig12= 1.10D-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= 7.23D-10 4.33D-06. 3 vectors produced by pass 7 Test12= 1.11D-14 5.56D-09 XBig12= 1.23D-12 1.58D-07. 1 vectors produced by pass 8 Test12= 1.11D-14 5.56D-09 XBig12= 1.94D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 122 with 18 vectors. Isotropic polarizability for W= 0.000000 69.66 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 -0.79549 -0.75756 -0.68438 -0.63885 Alpha occ. eigenvalues -- -0.56262 -0.52546 -0.47616 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39880 -0.37905 -0.36758 -0.35432 -0.34039 Alpha occ. eigenvalues -- -0.33400 -0.22868 -0.21273 Alpha virt. eigenvalues -- 0.00173 0.00847 0.09664 0.11578 0.12931 Alpha virt. eigenvalues -- 0.13496 0.14034 0.17730 0.18740 0.19108 Alpha virt. eigenvalues -- 0.19581 0.23222 0.23475 0.26872 0.32838 Alpha virt. eigenvalues -- 0.36269 0.40847 0.48514 0.49963 0.54640 Alpha virt. eigenvalues -- 0.55114 0.55848 0.58264 0.60948 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64805 0.67154 0.70480 0.72822 Alpha virt. eigenvalues -- 0.78196 0.79554 0.83972 0.85400 0.87104 Alpha virt. eigenvalues -- 0.87700 0.88167 0.89973 0.91144 0.92631 Alpha virt. eigenvalues -- 0.94180 0.95475 0.98045 1.01381 1.09321 Alpha virt. eigenvalues -- 1.13658 1.21511 1.21856 1.27781 1.42532 Alpha virt. eigenvalues -- 1.52994 1.53104 1.53234 1.60701 1.64509 Alpha virt. eigenvalues -- 1.73589 1.78177 1.81260 1.86669 1.89439 Alpha virt. eigenvalues -- 1.96355 2.01949 2.05461 2.05792 2.06438 Alpha virt. eigenvalues -- 2.07110 2.13711 2.17969 2.25909 2.25968 Alpha virt. eigenvalues -- 2.30138 2.31331 2.35456 2.50894 2.51905 Alpha virt. eigenvalues -- 2.56676 2.58129 2.76023 2.81150 2.85069 Alpha virt. eigenvalues -- 2.89311 4.11758 4.27093 4.29066 4.38722 Alpha virt. eigenvalues -- 4.42737 4.53545 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092677 0.566503 -0.042798 -0.021204 -0.023322 0.107728 2 C 0.566503 4.723883 0.566503 -0.023322 -0.041550 -0.023322 3 C -0.042798 0.566503 5.092677 0.107728 -0.023322 -0.021204 4 C -0.021204 -0.023322 0.107728 5.092677 0.566503 -0.042798 5 C -0.023322 -0.041550 -0.023322 0.566503 4.723883 0.566503 6 C 0.107728 -0.023322 -0.021204 -0.042798 0.566503 5.092677 7 H 0.364836 -0.025873 0.005211 0.000207 0.000375 -0.007186 8 H -0.054230 0.377114 -0.054230 0.000339 -0.001129 0.000339 9 H 0.000339 -0.001129 0.000339 -0.054230 0.377114 -0.054230 10 H -0.013139 -0.001343 0.001185 -0.008944 -0.035408 0.370472 11 H -0.007186 0.000375 0.000207 0.005211 -0.025873 0.364836 12 H 0.370472 -0.035408 -0.008944 0.001185 -0.001343 -0.013139 13 H 0.005211 -0.025873 0.364836 -0.007186 0.000375 0.000207 14 H -0.008944 -0.035408 0.370472 -0.013139 -0.001343 0.001185 15 H 0.001185 -0.001343 -0.013139 0.370472 -0.035408 -0.008944 16 H 0.000207 0.000375 -0.007186 0.364836 -0.025873 0.005211 7 8 9 10 11 12 1 C 0.364836 -0.054230 0.000339 -0.013139 -0.007186 0.370472 2 C -0.025873 0.377114 -0.001129 -0.001343 0.000375 -0.035408 3 C 0.005211 -0.054230 0.000339 0.001185 0.000207 -0.008944 4 C 0.000207 0.000339 -0.054230 -0.008944 0.005211 0.001185 5 C 0.000375 -0.001129 0.377114 -0.035408 -0.025873 -0.001343 6 C -0.007186 0.000339 -0.054230 0.370472 0.364836 -0.013139 7 H 0.567516 -0.007032 0.000054 0.000863 -0.001473 -0.041527 8 H -0.007032 0.617606 -0.000315 -0.000052 0.000054 0.005750 9 H 0.000054 -0.000315 0.617606 0.005750 -0.007032 -0.000052 10 H 0.000863 -0.000052 0.005750 0.575649 -0.041527 -0.003871 11 H -0.001473 0.000054 -0.007032 -0.041527 0.567516 0.000863 12 H -0.041527 0.005750 -0.000052 -0.003871 0.000863 0.575649 13 H -0.000208 -0.007032 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005750 -0.000052 -0.000175 -0.000008 0.005006 15 H -0.000008 -0.000052 0.005750 0.005006 -0.000054 -0.000175 16 H -0.000002 0.000054 -0.007032 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008944 0.001185 0.000207 2 C -0.025873 -0.035408 -0.001343 0.000375 3 C 0.364836 0.370472 -0.013139 -0.007186 4 C -0.007186 -0.013139 0.370472 0.364836 5 C 0.000375 -0.001343 -0.035408 -0.025873 6 C 0.000207 0.001185 -0.008944 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007032 0.005750 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005750 -0.007032 10 H -0.000008 -0.000175 0.005006 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005006 -0.000175 -0.000008 13 H 0.567516 -0.041527 0.000863 -0.001473 14 H -0.041527 0.575649 -0.003871 0.000863 15 H 0.000863 -0.003871 0.575649 -0.041527 16 H -0.001473 0.000863 -0.041527 0.567516 Mulliken charges: 1 1 C -0.338335 2 C -0.020183 3 C -0.338335 4 C -0.338335 5 C -0.020183 6 C -0.338335 7 H 0.144301 8 H 0.117065 9 H 0.117065 10 H 0.145594 11 H 0.144301 12 H 0.145594 13 H 0.144301 14 H 0.145594 15 H 0.145594 16 H 0.144301 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048441 2 C 0.096882 3 C -0.048441 4 C -0.048441 5 C 0.096882 6 C -0.048441 APT charges: 1 1 C 0.081414 2 C -0.122197 3 C 0.081414 4 C 0.081414 5 C -0.122197 6 C 0.081414 7 H -0.008540 8 H 0.004263 9 H 0.004263 10 H -0.013907 11 H -0.008540 12 H -0.013907 13 H -0.008540 14 H -0.013907 15 H -0.013907 16 H -0.008540 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058967 2 C -0.117934 3 C 0.058967 4 C 0.058967 5 C -0.117934 6 C 0.058967 Electronic spatial extent (au): = 605.4912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5698 YY= -42.4841 ZZ= -35.6119 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3188 YY= -4.5955 ZZ= 2.2767 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2135 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5469 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5357 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.0759 YYYY= -436.0993 ZZZZ= -94.8304 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4605 XXZZ= -70.2685 YYZZ= -79.0130 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251519487765D+02 E-N=-9.924514016016D+02 KE= 2.321694592049D+02 Symmetry A1 KE= 7.471312542659D+01 Symmetry A2 KE= 3.981815819542D+01 Symmetry B1 KE= 4.133581599436D+01 Symmetry B2 KE= 7.630235958853D+01 Exact polarizability: 80.948 0.000 72.798 0.000 0.000 55.236 Approx polarizability: 140.121 0.000 124.887 0.000 0.000 81.661 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 --- -532.3835 -11.0154 -0.0017 -0.0012 -0.0011 1.4739 Low frequencies --- 6.6759 133.7500 259.9260 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.2061733 4.5944870 0.5228480 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 -- -532.3835 133.7500 259.9260 Red. masses -- 9.1805 2.2391 6.7868 Frc consts -- 1.5331 0.0236 0.2702 IR Inten -- 0.3279 0.0000 0.2902 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 A1 Frequencies -- 339.0060 383.0891 400.7606 Red. masses -- 4.4927 2.0917 2.0883 Frc consts -- 0.3042 0.1809 0.1976 IR Inten -- 0.0000 5.5675 0.1602 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.21 0.05 0.01 0.08 0.09 0.04 -0.04 -0.05 2 6 0.13 0.00 0.00 0.00 -0.15 0.00 0.00 0.17 0.11 3 6 0.16 -0.21 -0.05 -0.01 0.08 0.09 -0.04 -0.04 -0.05 4 6 -0.16 -0.21 0.05 0.01 0.08 -0.09 -0.04 0.04 -0.05 5 6 -0.13 0.00 0.00 0.00 -0.15 0.00 0.00 -0.17 0.11 6 6 -0.16 0.21 -0.05 -0.01 0.08 -0.09 0.04 0.04 -0.05 7 1 0.15 0.24 0.04 0.00 0.02 0.05 -0.02 0.07 -0.10 8 1 0.17 0.00 0.00 0.00 -0.54 -0.06 0.00 0.52 0.17 9 1 -0.17 0.00 0.00 0.00 -0.54 0.06 0.00 -0.52 0.17 10 1 -0.16 0.21 -0.05 0.02 0.26 -0.09 0.16 0.18 -0.06 11 1 -0.15 0.24 -0.04 0.00 0.02 -0.05 -0.02 -0.07 -0.10 12 1 0.16 0.21 0.05 -0.02 0.26 0.09 0.16 -0.18 -0.06 13 1 0.15 -0.24 -0.04 0.00 0.02 0.05 0.02 0.07 -0.10 14 1 0.16 -0.21 -0.05 0.02 0.26 0.09 -0.16 -0.18 -0.06 15 1 -0.16 -0.21 0.05 -0.02 0.26 -0.09 -0.16 0.18 -0.06 16 1 -0.15 -0.24 0.04 0.00 0.02 -0.05 0.02 -0.07 -0.10 7 8 9 B2 A1 A1 Frequencies -- 403.1923 436.5763 746.8148 Red. masses -- 1.7296 1.8300 1.4156 Frc consts -- 0.1657 0.2055 0.4652 IR Inten -- 2.7370 0.0496 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.04 0.09 0.03 -0.02 -0.03 0.00 0.01 2 6 0.00 0.02 -0.12 0.00 -0.10 0.09 0.00 0.13 0.00 3 6 0.09 -0.01 0.04 -0.09 0.03 -0.02 0.03 0.00 0.01 4 6 -0.09 -0.01 -0.04 -0.09 -0.03 -0.02 0.03 0.00 0.01 5 6 0.00 0.02 0.12 0.00 0.10 0.09 0.00 -0.13 0.00 6 6 0.09 -0.01 -0.04 0.09 -0.03 -0.02 -0.03 0.00 0.01 7 1 0.04 0.02 0.28 -0.03 -0.01 -0.26 -0.02 -0.38 -0.13 8 1 0.00 0.07 -0.11 0.00 -0.26 0.06 0.00 -0.23 -0.06 9 1 0.00 0.07 0.11 0.00 0.26 0.06 0.00 0.23 -0.06 10 1 0.37 -0.06 -0.06 0.34 -0.10 -0.04 0.08 -0.21 0.01 11 1 -0.04 0.02 -0.28 -0.03 0.01 -0.26 -0.02 0.38 -0.13 12 1 -0.37 -0.06 0.06 0.34 0.10 -0.04 0.08 0.21 0.01 13 1 -0.04 0.02 0.28 0.03 -0.01 -0.26 0.02 -0.38 -0.13 14 1 0.37 -0.06 0.06 -0.34 0.10 -0.04 -0.08 0.21 0.01 15 1 -0.37 -0.06 -0.06 -0.34 -0.10 -0.04 -0.08 -0.21 0.01 16 1 0.04 0.02 -0.28 0.03 0.01 -0.26 0.02 0.38 -0.13 10 11 12 B2 B1 B1 Frequencies -- 767.6418 783.9144 833.6857 Red. masses -- 1.4571 1.1050 1.1000 Frc consts -- 0.5059 0.4001 0.4505 IR Inten -- 40.0023 2.2986 22.7606 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 0.00 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 0.00 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 0.30 0.20 0.06 -0.37 -0.01 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 0.28 -0.03 -0.06 0.32 -0.02 11 1 -0.01 -0.39 0.06 0.07 -0.30 0.20 0.06 0.37 -0.01 12 1 0.03 0.14 0.02 -0.19 -0.28 -0.03 -0.06 -0.32 -0.02 13 1 -0.01 -0.39 -0.06 0.07 -0.30 -0.20 0.06 0.37 0.01 14 1 -0.03 0.14 0.02 -0.19 0.28 0.03 -0.06 0.32 0.02 15 1 0.03 0.14 -0.02 -0.19 -0.28 0.03 -0.06 -0.32 0.02 16 1 0.01 -0.39 0.06 0.07 0.30 -0.20 0.06 -0.37 0.01 13 14 15 A2 A2 A1 Frequencies -- 864.2788 961.6050 981.5324 Red. masses -- 1.1934 1.0612 1.2487 Frc consts -- 0.5252 0.5782 0.7088 IR Inten -- 0.0000 0.0000 2.4848 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 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 -0.03 0.00 -0.06 -0.01 0.01 -0.03 -0.02 -0.04 -0.01 4 6 0.03 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 0.03 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 0.21 -0.16 -0.01 0.35 0.08 8 1 0.12 0.00 0.00 0.22 0.00 0.00 0.00 -0.29 -0.06 9 1 -0.12 0.00 0.00 -0.22 0.00 0.00 0.00 0.29 -0.06 10 1 -0.17 0.29 -0.05 -0.28 -0.22 -0.01 -0.03 -0.27 0.00 11 1 0.08 -0.30 0.17 0.17 0.21 0.16 -0.01 -0.35 0.08 12 1 0.17 0.29 0.05 0.28 -0.22 0.01 -0.03 0.27 0.00 13 1 -0.08 0.30 0.17 -0.17 -0.21 0.16 0.01 0.35 0.08 14 1 0.17 -0.29 -0.05 0.28 0.22 -0.01 0.03 0.27 0.00 15 1 -0.17 -0.29 0.05 -0.28 0.22 0.01 0.03 -0.27 0.00 16 1 0.08 0.30 -0.17 0.17 -0.21 -0.16 0.01 -0.35 0.08 16 17 18 B1 B2 A2 Frequencies -- 991.1827 1013.1714 1020.9404 Red. masses -- 1.0817 1.3830 1.2404 Frc consts -- 0.6261 0.8365 0.7617 IR Inten -- 0.0904 0.2810 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 -0.06 0.33 0.03 8 1 0.28 0.00 0.00 0.00 0.20 0.01 0.01 0.00 0.00 9 1 0.28 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 0.06 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 -0.06 -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 0.06 -0.33 0.03 19 20 21 A1 B2 A1 Frequencies -- 1037.5306 1039.7946 1079.8980 Red. masses -- 1.4041 1.4103 1.3613 Frc consts -- 0.8905 0.8984 0.9353 IR Inten -- 0.1276 42.5967 0.0460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.02 -0.08 0.00 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 0.00 0.03 -0.08 -0.01 0.01 4 6 0.09 0.01 0.02 -0.08 0.00 -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 0.00 -0.03 0.08 0.01 0.01 7 1 -0.24 0.12 -0.20 -0.18 -0.13 -0.20 0.16 -0.13 0.10 8 1 0.00 0.33 0.07 0.00 0.44 0.09 0.00 0.41 0.03 9 1 0.00 -0.33 0.07 0.00 0.44 -0.09 0.00 -0.41 0.03 10 1 0.08 -0.25 0.00 -0.07 0.21 -0.01 -0.03 -0.32 0.03 11 1 -0.24 -0.12 -0.20 0.18 -0.13 0.20 0.16 0.13 0.10 12 1 0.08 0.25 0.00 0.07 0.21 0.01 -0.03 0.32 0.03 13 1 0.24 0.12 -0.20 0.18 -0.13 -0.20 -0.16 -0.13 0.10 14 1 -0.08 0.25 0.00 -0.07 0.21 0.01 0.03 0.32 0.03 15 1 -0.08 -0.25 0.00 0.07 0.21 -0.01 0.03 -0.32 0.03 16 1 0.24 -0.12 -0.20 -0.18 -0.13 0.20 -0.16 0.13 0.10 22 23 24 B2 B1 B2 Frequencies -- 1080.9673 1284.7310 1287.3178 Red. masses -- 1.3342 1.3789 2.1690 Frc consts -- 0.9186 1.3409 2.1177 IR Inten -- 7.0727 0.8825 0.2162 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 -0.03 0.56 0.00 0.00 0.00 0.06 -0.18 9 1 0.00 -0.28 0.03 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 -0.05 -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 -0.05 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 -0.05 0.07 15 1 0.09 -0.37 0.02 -0.21 0.18 0.04 0.43 -0.05 -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 -- 1294.3111 1304.2854 1447.5349 Red. masses -- 2.0113 1.2588 1.3223 Frc consts -- 1.9852 1.2617 1.6325 IR Inten -- 0.5629 0.0000 4.0087 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 0.02 -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 0.02 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 0.02 -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 0.02 0.03 0.01 -0.05 -0.20 0.06 0.27 28 29 30 A2 B2 A1 Frequencies -- 1459.3292 1543.1439 1557.0236 Red. masses -- 1.1887 1.3401 1.2929 Frc consts -- 1.4915 1.8802 1.8467 IR Inten -- 0.0000 0.3503 5.4890 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 -0.15 0.03 -0.33 0.15 -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 0.15 0.03 0.33 0.15 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 0.15 0.03 -0.33 -0.15 -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 -0.15 0.03 0.33 -0.15 0.02 0.33 31 32 33 B1 A2 B2 Frequencies -- 1574.7736 1638.4875 3133.9901 Red. masses -- 1.8740 3.4674 1.0845 Frc consts -- 2.7382 5.4845 6.2758 IR Inten -- 0.2014 0.0000 8.6747 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 -- 3137.3241 3147.5939 3151.7258 Red. masses -- 1.0856 1.0582 1.0613 Frc consts -- 6.2957 6.1769 6.2116 IR Inten -- 33.3125 0.0000 10.6519 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 0.12 9 1 0.00 0.12 0.68 0.00 0.00 0.00 0.00 -0.02 -0.12 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 -- 3156.7329 3162.4738 3225.8897 Red. masses -- 1.0552 1.0596 1.1166 Frc consts -- 6.1954 6.2439 6.8462 IR Inten -- 31.6411 5.1564 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 -0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.02 -0.10 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 -- 3227.0298 3237.0507 3240.8668 Red. masses -- 1.1156 1.1149 1.1143 Frc consts -- 6.8451 6.8831 6.8959 IR Inten -- 1.1617 14.4547 48.4635 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 0.10 0.00 0.00 0.00 0.00 0.02 -0.10 9 1 0.00 -0.02 -0.10 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 -- 406.23269 505.91010 791.35687 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) 0.21321 0.17120 0.10945 Rotational constants (GHZ): 4.44263 3.56732 2.28057 1 imaginary frequencies ignored. Zero-point vibrational energy 369471.9 (Joules/Mol) 88.30590 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 192.44 373.98 487.75 551.18 576.60 (Kelvin) 580.10 628.14 1074.50 1104.46 1127.88 1199.49 1243.50 1383.53 1412.20 1426.09 1457.73 1468.90 1492.77 1496.03 1553.73 1555.27 1848.44 1852.16 1862.22 1876.57 2082.68 2099.65 2220.24 2240.21 2265.75 2357.42 4509.11 4513.90 4528.68 4534.62 4541.83 4550.09 4641.33 4642.97 4657.39 4662.88 Zero-point correction= 0.140724 (Hartree/Particle) Thermal correction to Energy= 0.147069 Thermal correction to Enthalpy= 0.148013 Thermal correction to Gibbs Free Energy= 0.111954 Sum of electronic and zero-point Energies= -234.402354 Sum of electronic and thermal Energies= -234.396010 Sum of electronic and thermal Enthalpies= -234.395066 Sum of electronic and thermal Free Energies= -234.431125 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.287 24.531 75.893 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.212 Vibrational 90.509 18.569 11.552 Vibration 1 0.613 1.920 2.891 Vibration 2 0.668 1.746 1.662 Vibration 3 0.719 1.598 1.217 Vibration 4 0.752 1.506 1.027 Vibration 5 0.767 1.468 0.960 Vibration 6 0.769 1.463 0.951 Vibration 7 0.797 1.390 0.837 Q Log10(Q) Ln(Q) Total Bot 0.319884D-51 -51.495007 -118.571636 Total V=0 0.171233D+14 13.233587 30.471461 Vib (Bot) 0.151624D-63 -63.819231 -146.949211 Vib (Bot) 1 0.152277D+01 0.182636 0.420534 Vib (Bot) 2 0.747285D+00 -0.126514 -0.291309 Vib (Bot) 3 0.548078D+00 -0.261158 -0.601338 Vib (Bot) 4 0.470946D+00 -0.327029 -0.753013 Vib (Bot) 5 0.444498D+00 -0.352131 -0.810811 Vib (Bot) 6 0.441028D+00 -0.355534 -0.818648 Vib (Bot) 7 0.397047D+00 -0.401158 -0.923701 Vib (V=0) 0.811640D+01 0.909363 2.093887 Vib (V=0) 1 0.210276D+01 0.322790 0.743251 Vib (V=0) 2 0.139913D+01 0.145858 0.335851 Vib (V=0) 3 0.124188D+01 0.094080 0.216628 Vib (V=0) 4 0.118687D+01 0.074403 0.171319 Vib (V=0) 5 0.116901D+01 0.067819 0.156160 Vib (V=0) 6 0.116671D+01 0.066964 0.154190 Vib (V=0) 7 0.113847D+01 0.056322 0.129687 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.721816D+05 4.858427 11.186941 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021091 0.000025205 -0.000025359 2 6 0.000000000 -0.000007594 0.000031854 3 6 0.000021091 0.000025205 -0.000025359 4 6 0.000021091 -0.000025205 -0.000025359 5 6 0.000000000 0.000007594 0.000031854 6 6 -0.000021091 -0.000025205 -0.000025359 7 1 0.000004272 -0.000019052 0.000004728 8 1 0.000000000 -0.000021617 -0.000016241 9 1 0.000000000 0.000021617 -0.000016241 10 1 0.000004726 -0.000006818 0.000012824 11 1 0.000004272 0.000019052 0.000004728 12 1 0.000004726 0.000006818 0.000012824 13 1 -0.000004272 -0.000019052 0.000004728 14 1 -0.000004726 0.000006818 0.000012824 15 1 -0.000004726 -0.000006818 0.000012824 16 1 -0.000004272 0.000019052 0.000004728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031854 RMS 0.000016487 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 --- -0.11815 0.00149 0.00993 0.01022 0.01224 Eigenvalues --- 0.01239 0.01572 0.01686 0.02777 0.02890 Eigenvalues --- 0.03305 0.03491 0.03536 0.04670 0.05020 Eigenvalues --- 0.06879 0.07016 0.07799 0.07953 0.08414 Eigenvalues --- 0.08814 0.12717 0.14292 0.15693 0.15953 Eigenvalues --- 0.16067 0.20197 0.20544 0.28360 0.30055 Eigenvalues --- 0.42175 0.48800 0.61688 0.63505 0.80034 Eigenvalues --- 0.91224 0.93053 0.93290 1.06540 1.11586 Eigenvalues --- 1.12778 1.25080 Eigenvalue 1 is -1.18D-01 should be greater than 0.000000 Eigenvector: Y3 Y6 Y4 Y1 X5 1 -0.48836 -0.48836 0.48836 0.48836 0.06687 X2 Y13 Y11 Y16 Y7 1 0.06687 -0.06239 -0.06239 0.06239 0.06239 Angle between quadratic step and forces= 61.99 degrees. ClnCor: largest displacement from symmetrization is 6.51D-11 for atom 11. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.93D-32 for atom 5. TrRot= 0.000000 0.000000 0.000022 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.30559 -0.00002 0.00000 -0.00004 -0.00004 2.30554 Y1 2.08464 0.00003 0.00000 0.00025 0.00025 2.08489 Z1 0.33451 -0.00003 0.00000 0.00013 0.00016 0.33467 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.69963 -0.00001 0.00000 -0.00041 -0.00041 2.69922 Z2 -0.77836 0.00003 0.00000 -0.00014 -0.00012 -0.77848 X3 -2.30559 0.00002 0.00000 0.00004 0.00004 -2.30554 Y3 2.08464 0.00003 0.00000 0.00025 0.00025 2.08489 Z3 0.33451 -0.00003 0.00000 0.00013 0.00016 0.33467 X4 -2.30559 0.00002 0.00000 0.00004 0.00004 -2.30554 Y4 -2.08464 -0.00003 0.00000 -0.00025 -0.00025 -2.08489 Z4 0.33451 -0.00003 0.00000 0.00013 0.00016 0.33467 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.69963 0.00001 0.00000 0.00041 0.00041 -2.69922 Z5 -0.77836 0.00003 0.00000 -0.00014 -0.00012 -0.77848 X6 2.30559 -0.00002 0.00000 -0.00004 -0.00004 2.30554 Y6 -2.08464 -0.00003 0.00000 -0.00025 -0.00025 -2.08489 Z6 0.33451 -0.00003 0.00000 0.00013 0.00016 0.33467 X7 4.05746 0.00000 0.00000 0.00009 0.00009 4.05755 Y7 2.51064 -0.00002 0.00000 -0.00087 -0.00087 2.50977 Z7 -0.64976 0.00000 0.00000 -0.00007 -0.00004 -0.64980 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 3.05255 -0.00002 0.00000 -0.00229 -0.00229 3.05026 Z8 -2.80981 -0.00002 0.00000 -0.00051 -0.00049 -2.81030 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -3.05255 0.00002 0.00000 0.00229 0.00229 -3.05026 Z9 -2.80981 -0.00002 0.00000 -0.00051 -0.00049 -2.81030 X10 2.45604 0.00000 0.00000 0.00002 0.00002 2.45607 Y10 -2.10231 -0.00001 0.00000 -0.00088 -0.00088 -2.10319 Z10 2.38269 0.00001 0.00000 0.00017 0.00019 2.38289 X11 4.05746 0.00000 0.00000 0.00009 0.00009 4.05755 Y11 -2.51064 0.00002 0.00000 0.00087 0.00087 -2.50977 Z11 -0.64976 0.00000 0.00000 -0.00007 -0.00004 -0.64980 X12 2.45604 0.00000 0.00000 0.00002 0.00002 2.45607 Y12 2.10231 0.00001 0.00000 0.00088 0.00088 2.10319 Z12 2.38269 0.00001 0.00000 0.00017 0.00019 2.38289 X13 -4.05746 0.00000 0.00000 -0.00009 -0.00009 -4.05755 Y13 2.51064 -0.00002 0.00000 -0.00087 -0.00087 2.50977 Z13 -0.64976 0.00000 0.00000 -0.00007 -0.00004 -0.64980 X14 -2.45604 0.00000 0.00000 -0.00002 -0.00002 -2.45607 Y14 2.10231 0.00001 0.00000 0.00088 0.00088 2.10319 Z14 2.38269 0.00001 0.00000 0.00017 0.00019 2.38289 X15 -2.45604 0.00000 0.00000 -0.00002 -0.00002 -2.45607 Y15 -2.10231 -0.00001 0.00000 -0.00088 -0.00088 -2.10319 Z15 2.38269 0.00001 0.00000 0.00017 0.00019 2.38289 X16 -4.05746 0.00000 0.00000 -0.00009 -0.00009 -4.05755 Y16 -2.51064 0.00002 0.00000 0.00087 0.00087 -2.50977 Z16 -0.64976 0.00000 0.00000 -0.00007 -0.00004 -0.64980 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002287 0.001800 NO RMS Displacement 0.000611 0.001200 YES Predicted change in Energy=-1.135410D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RB3LYP|6-31G(d)|C6H10|MTN113|14-De c-2015|0||# freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultraf ine||Title Card Required||0,1|C,1.220064,1.103145,0.177015|C,0.,1.4285 84,-0.411892|C,-1.220064,1.103145,0.177015|C,-1.220064,-1.103145,0.177 015|C,0.,-1.428584,-0.411892|C,1.220064,-1.103145,0.177015|H,2.147116, 1.328571,-0.343837|H,0.,1.615339,-1.486889|H,0.,-1.615339,-1.486889|H, 1.299682,-1.112497,1.260866|H,2.147116,-1.328571,-0.343837|H,1.299682, 1.112497,1.260866|H,-2.147116,1.328571,-0.343837|H,-1.299682,1.112497, 1.260866|H,-1.299682,-1.112497,1.260866|H,-2.147116,-1.328571,-0.34383 7||Version=EM64W-G09RevD.01|State=1-A1|HF=-234.5430787|RMSD=2.246e-009 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File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 17:18:23 2015.