Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10128. 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\Chair TS\CHAIR_TS_OPT_BERNY_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 -0.25658 1.4324 0. H -1.27333 1.82664 0. C 0.25658 0.94933 1.21851 H -0.18787 1.31173 2.14534 H 1.33327 0.81078 1.29966 C 0.25658 0.94933 -1.21851 H -0.18787 1.31173 -2.14534 H 1.33327 0.81078 -1.29966 C 0.25658 -1.4324 0. H 1.27333 -1.82664 0. C -0.25658 -0.94933 -1.21851 H 0.18787 -1.31173 -2.14534 H -1.33327 -0.81078 -1.29966 C -0.25658 -0.94933 1.21851 H 0.18787 -1.31173 2.14534 H -1.33327 -0.81078 1.29966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256577 1.432401 0.000000 2 1 0 -1.273334 1.826642 0.000000 3 6 0 0.256577 0.949331 1.218508 4 1 0 -0.187869 1.311732 2.145338 5 1 0 1.333272 0.810775 1.299661 6 6 0 0.256577 0.949331 -1.218508 7 1 0 -0.187869 1.311732 -2.145338 8 1 0 1.333272 0.810775 -1.299661 9 6 0 0.256577 -1.432401 0.000000 10 1 0 1.273334 -1.826642 0.000000 11 6 0 -0.256577 -0.949331 -1.218508 12 1 0 0.187869 -1.311732 -2.145338 13 1 0 -1.333272 -0.810775 -1.299661 14 6 0 -0.256577 -0.949331 1.218508 15 1 0 0.187869 -1.311732 2.145338 16 1 0 -1.333272 -0.810775 1.299661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090514 0.000000 3 C 1.407638 2.143610 0.000000 4 H 2.149827 2.458829 1.089899 0.000000 5 H 2.145497 3.084720 1.088603 1.811076 0.000000 6 C 1.407638 2.143610 2.437016 3.412378 2.742197 7 H 2.149827 2.458829 3.412378 4.290676 3.799059 8 H 2.145497 3.084720 2.742197 3.799059 2.599322 9 C 2.910398 3.600276 2.675333 3.511449 2.807175 10 H 3.600276 4.453314 3.197590 4.072712 2.940864 11 C 2.675333 3.197590 3.131660 4.053713 3.459302 12 H 3.511449 4.072712 4.053713 5.043178 4.205354 13 H 2.807175 2.940864 3.459302 4.205354 4.061571 14 C 2.675333 3.197590 1.966785 2.444615 2.373221 15 H 3.511449 4.072712 2.444615 2.650234 2.555808 16 H 2.807175 2.940864 2.373221 2.555808 3.120878 6 7 8 9 10 6 C 0.000000 7 H 1.089899 0.000000 8 H 1.088603 1.811076 0.000000 9 C 2.675333 3.511449 2.807175 0.000000 10 H 3.197590 4.072712 2.940864 1.090514 0.000000 11 C 1.966785 2.444615 2.373221 1.407638 2.143610 12 H 2.444615 2.650234 2.555808 2.149827 2.458829 13 H 2.373221 2.555808 3.120878 2.145497 3.084720 14 C 3.131660 4.053713 3.459302 1.407638 2.143610 15 H 4.053713 5.043178 4.205354 2.149827 2.458829 16 H 3.459302 4.205354 4.061571 2.145497 3.084720 11 12 13 14 15 11 C 0.000000 12 H 1.089899 0.000000 13 H 1.088603 1.811076 0.000000 14 C 2.437016 3.412378 2.742197 0.000000 15 H 3.412378 4.290676 3.799059 1.089899 0.000000 16 H 2.742197 3.799059 2.599322 1.088603 1.811076 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256577 1.432401 0.000000 2 1 0 -1.273334 1.826642 0.000000 3 6 0 0.256577 0.949331 1.218508 4 1 0 -0.187869 1.311732 2.145338 5 1 0 1.333272 0.810775 1.299661 6 6 0 0.256577 0.949331 -1.218508 7 1 0 -0.187869 1.311732 -2.145338 8 1 0 1.333272 0.810775 -1.299661 9 6 0 0.256577 -1.432401 0.000000 10 1 0 1.273334 -1.826642 0.000000 11 6 0 -0.256577 -0.949331 -1.218508 12 1 0 0.187869 -1.311732 -2.145338 13 1 0 -1.333272 -0.810775 -1.299661 14 6 0 -0.256577 -0.949331 1.218508 15 1 0 0.187869 -1.311732 2.145338 16 1 0 -1.333272 -0.810775 1.299661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5154302 4.0713743 2.4596136 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6360285324 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= 3.06D-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 (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BG) (BU) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (AU) (AG) (BG) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AG) (AU) (BU) (AU) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (BG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BG) (BU) (BG) (AG) (BG) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BU) (BG) (AG) The electronic state of the initial guess is 1-AG. 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) = -234.556930849 A.U. after 11 cycles NFock= 11 Conv=0.65D-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= 1.19D+02 8.20D+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= 2.87D+01 1.33D+00. 18 vectors produced by pass 2 Test12= 1.11D-14 5.56D-09 XBig12= 1.54D+00 2.04D-01. 18 vectors produced by pass 3 Test12= 1.11D-14 5.56D-09 XBig12= 2.03D-02 2.35D-02. 18 vectors produced by pass 4 Test12= 1.11D-14 5.56D-09 XBig12= 1.71D-04 2.71D-03. 18 vectors produced by pass 5 Test12= 1.11D-14 5.56D-09 XBig12= 5.42D-07 1.55D-04. 10 vectors produced by pass 6 Test12= 1.11D-14 5.56D-09 XBig12= 1.02D-09 7.07D-06. 3 vectors produced by pass 7 Test12= 1.11D-14 5.56D-09 XBig12= 1.75D-12 2.75D-07. 2 vectors produced by pass 8 Test12= 1.11D-14 5.56D-09 XBig12= 3.17D-15 7.84D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 123 with 18 vectors. Isotropic polarizability for W= 0.000000 67.33 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 (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AG) (AU) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (BG) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18657 -10.18657 -10.18656 -10.18655 -10.16939 Alpha occ. eigenvalues -- -10.16938 -0.80658 -0.74813 -0.69945 -0.62953 Alpha occ. eigenvalues -- -0.55623 -0.54154 -0.46974 -0.44889 -0.43220 Alpha occ. eigenvalues -- -0.40018 -0.37176 -0.36428 -0.35741 -0.34732 Alpha occ. eigenvalues -- -0.33447 -0.26429 -0.19344 Alpha virt. eigenvalues -- -0.01137 0.06376 0.10949 0.11177 0.13037 Alpha virt. eigenvalues -- 0.14655 0.15203 0.15428 0.18917 0.19156 Alpha virt. eigenvalues -- 0.19789 0.19917 0.22331 0.30412 0.31672 Alpha virt. eigenvalues -- 0.35226 0.35264 0.50257 0.51134 0.51633 Alpha virt. eigenvalues -- 0.52420 0.57506 0.57632 0.60942 0.62531 Alpha virt. eigenvalues -- 0.63426 0.64899 0.66888 0.74355 0.74750 Alpha virt. eigenvalues -- 0.79545 0.80625 0.81014 0.83899 0.85950 Alpha virt. eigenvalues -- 0.86120 0.87833 0.90603 0.93801 0.94162 Alpha virt. eigenvalues -- 0.94232 0.96054 0.97658 1.04781 1.16443 Alpha virt. eigenvalues -- 1.17986 1.22308 1.24527 1.37555 1.39598 Alpha virt. eigenvalues -- 1.40521 1.52889 1.56393 1.58527 1.71465 Alpha virt. eigenvalues -- 1.73388 1.74591 1.80038 1.80966 1.89183 Alpha virt. eigenvalues -- 1.95299 2.01556 2.04000 2.08543 2.08577 Alpha virt. eigenvalues -- 2.09179 2.24210 2.24517 2.26438 2.27478 Alpha virt. eigenvalues -- 2.28741 2.29558 2.31033 2.47259 2.51632 Alpha virt. eigenvalues -- 2.58654 2.59400 2.76198 2.79150 2.81273 Alpha virt. eigenvalues -- 2.84659 4.14445 4.25280 4.26653 4.42199 Alpha virt. eigenvalues -- 4.42285 4.50727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832023 0.377862 0.552726 -0.028103 -0.033080 0.552726 2 H 0.377862 0.616877 -0.053258 -0.007263 0.005616 -0.053258 3 C 0.552726 -0.053258 5.092137 0.359547 0.375406 -0.047639 4 H -0.028103 -0.007263 0.359547 0.577426 -0.041729 0.005480 5 H -0.033080 0.005616 0.375406 -0.041729 0.575650 -0.008049 6 C 0.552726 -0.053258 -0.047639 0.005480 -0.008049 5.092137 7 H -0.028103 -0.007263 0.005480 -0.000204 -0.000122 0.359547 8 H -0.033080 0.005616 -0.008049 -0.000122 0.004809 0.375406 9 C -0.055239 -0.000548 -0.040091 0.002175 -0.007672 -0.040091 10 H -0.000548 0.000027 -0.001124 -0.000048 0.001525 -0.001124 11 C -0.040091 -0.001124 -0.021665 0.000565 -0.000151 0.148960 12 H 0.002175 -0.000048 0.000565 -0.000002 -0.000044 -0.009424 13 H -0.007672 0.001525 -0.000151 -0.000044 0.000066 -0.023451 14 C -0.040091 -0.001124 0.148960 -0.009424 -0.023451 -0.021665 15 H 0.002175 -0.000048 -0.009424 -0.000790 -0.002092 0.000565 16 H -0.007672 0.001525 -0.023451 -0.002092 0.002415 -0.000151 7 8 9 10 11 12 1 C -0.028103 -0.033080 -0.055239 -0.000548 -0.040091 0.002175 2 H -0.007263 0.005616 -0.000548 0.000027 -0.001124 -0.000048 3 C 0.005480 -0.008049 -0.040091 -0.001124 -0.021665 0.000565 4 H -0.000204 -0.000122 0.002175 -0.000048 0.000565 -0.000002 5 H -0.000122 0.004809 -0.007672 0.001525 -0.000151 -0.000044 6 C 0.359547 0.375406 -0.040091 -0.001124 0.148960 -0.009424 7 H 0.577426 -0.041729 0.002175 -0.000048 -0.009424 -0.000790 8 H -0.041729 0.575650 -0.007672 0.001525 -0.023451 -0.002092 9 C 0.002175 -0.007672 4.832023 0.377862 0.552726 -0.028103 10 H -0.000048 0.001525 0.377862 0.616877 -0.053258 -0.007263 11 C -0.009424 -0.023451 0.552726 -0.053258 5.092137 0.359547 12 H -0.000790 -0.002092 -0.028103 -0.007263 0.359547 0.577426 13 H -0.002092 0.002415 -0.033080 0.005616 0.375406 -0.041729 14 C 0.000565 -0.000151 0.552726 -0.053258 -0.047639 0.005480 15 H -0.000002 -0.000044 -0.028103 -0.007263 0.005480 -0.000204 16 H -0.000044 0.000066 -0.033080 0.005616 -0.008049 -0.000122 13 14 15 16 1 C -0.007672 -0.040091 0.002175 -0.007672 2 H 0.001525 -0.001124 -0.000048 0.001525 3 C -0.000151 0.148960 -0.009424 -0.023451 4 H -0.000044 -0.009424 -0.000790 -0.002092 5 H 0.000066 -0.023451 -0.002092 0.002415 6 C -0.023451 -0.021665 0.000565 -0.000151 7 H -0.002092 0.000565 -0.000002 -0.000044 8 H 0.002415 -0.000151 -0.000044 0.000066 9 C -0.033080 0.552726 -0.028103 -0.033080 10 H 0.005616 -0.053258 -0.007263 0.005616 11 C 0.375406 -0.047639 0.005480 -0.008049 12 H -0.041729 0.005480 -0.000204 -0.000122 13 H 0.575650 -0.008049 -0.000122 0.004809 14 C -0.008049 5.092137 0.359547 0.375406 15 H -0.000122 0.359547 0.577426 -0.041729 16 H 0.004809 0.375406 -0.041729 0.575650 Mulliken charges: 1 1 C -0.046010 2 H 0.114885 3 C -0.329968 4 H 0.144627 5 H 0.150903 6 C -0.329968 7 H 0.144627 8 H 0.150903 9 C -0.046010 10 H 0.114885 11 C -0.329968 12 H 0.144627 13 H 0.150903 14 C -0.329968 15 H 0.144627 16 H 0.150903 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068875 3 C -0.034438 6 C -0.034438 9 C 0.068875 11 C -0.034438 14 C -0.034438 APT charges: 1 1 C -0.200058 2 H 0.009359 3 C 0.126467 4 H -0.001783 5 H -0.029335 6 C 0.126467 7 H -0.001783 8 H -0.029335 9 C -0.200058 10 H 0.009359 11 C 0.126467 12 H -0.001783 13 H -0.029335 14 C 0.126467 15 H -0.001783 16 H -0.029335 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.190699 3 C 0.095350 6 C 0.095350 9 C -0.190699 11 C 0.095350 14 C 0.095350 Electronic spatial extent (au): = 571.0045 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3939 YY= -42.3914 ZZ= -35.5142 XY= -1.6851 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7059 YY= -4.2916 ZZ= 2.5856 XY= -1.6851 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.3108 YYYY= -385.8801 ZZZZ= -319.7787 XXXY= -1.7315 XXXZ= 0.0000 YYYX= -10.6155 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.1480 XXZZ= -70.6432 YYZZ= -111.3874 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.4086 N-N= 2.306360285324D+02 E-N=-1.003406621657D+03 KE= 2.321952714386D+02 Symmetry AG KE= 7.501946030187D+01 Symmetry BG KE= 3.954302316631D+01 Symmetry AU KE= 4.163968771676D+01 Symmetry BU KE= 7.599310025363D+01 Exact polarizability: 53.197 -5.974 72.925 0.000 0.000 75.879 Approx polarizability: 78.902 -14.402 136.873 0.000 0.000 119.500 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 --- -569.3078 -0.0013 -0.0013 -0.0010 4.7279 11.2463 Low frequencies --- 13.7009 195.9837 262.5385 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4006329 8.6178097 1.9359978 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 AU AU AG Frequencies -- -569.3078 195.9837 262.5376 Red. masses -- 10.4891 2.1497 7.9830 Frc consts -- 2.0030 0.0486 0.3242 IR Inten -- 0.0856 0.8735 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 0.06 0.00 0.14 0.00 2 1 0.00 0.00 0.03 0.00 0.00 0.21 0.00 0.15 0.00 3 6 0.08 0.45 -0.04 0.15 -0.04 -0.03 0.08 0.38 0.00 4 1 -0.01 0.14 0.03 0.33 -0.01 0.05 0.04 0.24 0.02 5 1 -0.01 -0.11 -0.03 0.14 -0.17 -0.20 0.04 0.14 -0.04 6 6 -0.08 -0.45 -0.04 -0.15 0.04 -0.03 0.08 0.38 0.00 7 1 0.01 -0.14 0.03 -0.33 0.01 0.05 0.04 0.24 -0.02 8 1 0.01 0.11 -0.03 -0.14 0.17 -0.20 0.04 0.14 0.04 9 6 0.00 0.00 0.07 0.00 0.00 0.06 0.00 -0.14 0.00 10 1 0.00 0.00 0.03 0.00 0.00 0.21 0.00 -0.15 0.00 11 6 0.08 0.45 -0.04 0.15 -0.04 -0.03 -0.08 -0.38 0.00 12 1 -0.01 0.14 0.03 0.33 -0.01 0.05 -0.04 -0.24 -0.02 13 1 -0.01 -0.11 -0.03 0.14 -0.17 -0.20 -0.04 -0.14 0.04 14 6 -0.08 -0.45 -0.04 -0.15 0.04 -0.03 -0.08 -0.38 0.00 15 1 0.01 -0.14 0.03 -0.33 0.01 0.05 -0.04 -0.24 0.02 16 1 0.01 0.11 -0.03 -0.14 0.17 -0.20 -0.04 -0.14 -0.04 4 5 6 BU BG AG Frequencies -- 372.8796 387.6319 439.3903 Red. masses -- 1.9657 4.3092 1.7848 Frc consts -- 0.1610 0.3815 0.2030 IR Inten -- 3.4611 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.07 0.00 0.00 0.00 0.12 -0.11 -0.01 0.00 2 1 0.25 0.34 0.00 0.00 0.00 0.11 -0.16 -0.15 0.00 3 6 -0.06 -0.04 0.06 0.04 0.19 0.17 0.06 -0.01 -0.09 4 1 -0.18 0.03 -0.02 -0.06 0.14 0.14 0.27 -0.07 0.03 5 1 -0.09 -0.16 0.27 0.05 0.26 0.24 0.08 -0.03 -0.34 6 6 -0.06 -0.04 -0.06 -0.04 -0.19 0.17 0.06 -0.01 0.09 7 1 -0.18 0.03 0.02 0.06 -0.14 0.14 0.27 -0.07 -0.03 8 1 -0.09 -0.16 -0.27 -0.05 -0.26 0.24 0.08 -0.03 0.34 9 6 0.15 0.07 0.00 0.00 0.00 -0.12 0.11 0.01 0.00 10 1 0.25 0.34 0.00 0.00 0.00 -0.11 0.16 0.15 0.00 11 6 -0.06 -0.04 0.06 -0.04 -0.19 -0.17 -0.06 0.01 0.09 12 1 -0.18 0.03 -0.02 0.06 -0.14 -0.14 -0.27 0.07 -0.03 13 1 -0.09 -0.16 0.27 -0.05 -0.26 -0.24 -0.08 0.03 0.34 14 6 -0.06 -0.04 -0.06 0.04 0.19 -0.17 -0.06 0.01 -0.09 15 1 -0.18 0.03 0.02 -0.06 0.14 -0.14 -0.27 0.07 0.03 16 1 -0.09 -0.16 -0.27 0.05 0.26 -0.24 -0.08 0.03 -0.34 7 8 9 BU AG AG Frequencies -- 488.6773 516.0821 781.0697 Red. masses -- 1.5415 2.7702 1.3909 Frc consts -- 0.2169 0.4347 0.5000 IR Inten -- 1.3992 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.10 0.00 -0.02 0.24 0.00 -0.05 -0.11 0.00 2 1 -0.09 -0.39 0.00 0.12 0.58 0.00 0.17 0.46 0.00 3 6 0.01 0.05 0.06 -0.08 -0.03 -0.06 -0.02 0.00 0.03 4 1 -0.23 0.00 -0.03 0.04 -0.05 0.01 0.16 0.27 0.02 5 1 0.01 0.20 0.25 -0.08 -0.07 -0.14 -0.03 -0.12 -0.08 6 6 0.01 0.05 -0.06 -0.08 -0.03 0.06 -0.02 0.00 -0.03 7 1 -0.23 0.00 0.03 0.04 -0.05 -0.01 0.16 0.27 -0.02 8 1 0.01 0.20 -0.25 -0.08 -0.07 0.14 -0.03 -0.12 0.08 9 6 0.03 -0.10 0.00 0.02 -0.24 0.00 0.05 0.11 0.00 10 1 -0.09 -0.39 0.00 -0.12 -0.58 0.00 -0.17 -0.46 0.00 11 6 0.01 0.05 0.06 0.08 0.03 0.06 0.02 0.00 -0.03 12 1 -0.23 0.00 -0.03 -0.04 0.05 -0.01 -0.16 -0.27 -0.02 13 1 0.01 0.20 0.25 0.08 0.07 0.14 0.03 0.12 0.08 14 6 0.01 0.05 -0.06 0.08 0.03 -0.06 0.02 0.00 0.03 15 1 -0.23 0.00 0.03 -0.04 0.05 0.01 -0.16 -0.27 0.02 16 1 0.01 0.20 -0.25 0.08 0.07 -0.14 0.03 0.12 -0.08 10 11 12 BU BG AU Frequencies -- 791.1905 828.9500 883.8637 Red. masses -- 1.7371 1.1711 1.1204 Frc consts -- 0.6407 0.4742 0.5157 IR Inten -- 168.6634 0.0000 30.1792 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.16 0.00 0.00 0.00 -0.02 0.00 0.00 0.04 2 1 -0.20 -0.40 0.00 0.00 0.00 0.07 0.00 0.00 0.17 3 6 0.00 -0.05 -0.03 0.05 -0.02 -0.03 0.02 0.00 -0.04 4 1 -0.11 -0.33 0.03 -0.27 -0.19 -0.12 -0.22 -0.40 -0.01 5 1 0.02 0.11 0.04 0.07 0.27 0.21 -0.01 -0.10 0.12 6 6 0.00 -0.05 0.03 -0.05 0.02 -0.03 -0.02 0.00 -0.04 7 1 -0.11 -0.33 -0.03 0.27 0.19 -0.12 0.22 0.40 -0.01 8 1 0.02 0.11 -0.04 -0.07 -0.27 0.21 0.01 0.10 0.12 9 6 0.03 0.16 0.00 0.00 0.00 0.02 0.00 0.00 0.04 10 1 -0.20 -0.40 0.00 0.00 0.00 -0.07 0.00 0.00 0.17 11 6 0.00 -0.05 -0.03 -0.05 0.02 0.03 0.02 0.00 -0.04 12 1 -0.11 -0.33 0.03 0.27 0.19 0.12 -0.22 -0.40 -0.01 13 1 0.02 0.11 0.04 -0.07 -0.27 -0.21 -0.01 -0.10 0.12 14 6 0.00 -0.05 0.03 0.05 -0.02 0.03 -0.02 0.00 -0.04 15 1 -0.11 -0.33 -0.03 -0.27 -0.19 0.12 0.22 0.40 -0.01 16 1 0.02 0.11 -0.04 0.07 0.27 -0.21 0.01 0.10 0.12 13 14 15 AU AG BU Frequencies -- 940.8445 988.8089 989.7165 Red. masses -- 1.2563 1.6924 1.1751 Frc consts -- 0.6552 0.9749 0.6782 IR Inten -- 1.0610 0.0000 19.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 -0.01 -0.09 0.00 -0.05 -0.03 0.00 2 1 0.00 0.00 0.19 0.16 0.32 0.00 0.14 0.43 0.00 3 6 0.07 -0.01 0.00 0.03 0.02 -0.10 0.03 -0.01 -0.04 4 1 -0.16 0.19 -0.19 -0.27 -0.25 -0.15 -0.18 -0.19 -0.07 5 1 0.08 0.20 0.29 -0.01 -0.06 0.10 0.05 0.25 0.07 6 6 -0.07 0.01 0.00 0.03 0.02 0.10 0.03 -0.01 0.04 7 1 0.16 -0.19 -0.19 -0.27 -0.25 0.15 -0.18 -0.19 0.07 8 1 -0.08 -0.20 0.29 -0.01 -0.06 -0.10 0.05 0.25 -0.07 9 6 0.00 0.00 -0.03 0.01 0.09 0.00 -0.05 -0.03 0.00 10 1 0.00 0.00 0.19 -0.16 -0.32 0.00 0.14 0.43 0.00 11 6 0.07 -0.01 0.00 -0.03 -0.02 0.10 0.03 -0.01 -0.04 12 1 -0.16 0.19 -0.19 0.27 0.25 0.15 -0.18 -0.19 -0.07 13 1 0.08 0.20 0.29 0.01 0.06 -0.10 0.05 0.25 0.07 14 6 -0.07 0.01 0.00 -0.03 -0.02 -0.10 0.03 -0.01 0.04 15 1 0.16 -0.19 -0.19 0.27 0.25 -0.15 -0.18 -0.19 0.07 16 1 -0.08 -0.20 0.29 0.01 0.06 0.10 0.05 0.25 -0.07 16 17 18 BG BU AG Frequencies -- 1001.4010 1036.5196 1053.5663 Red. masses -- 1.0381 1.6607 1.2769 Frc consts -- 0.6133 1.0512 0.8351 IR Inten -- 0.0000 0.2640 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 2 1 0.00 0.00 -0.28 0.00 0.16 0.00 0.00 0.10 0.00 3 6 -0.02 0.01 0.01 0.01 0.03 0.11 0.01 0.02 0.07 4 1 0.07 -0.26 0.16 0.12 -0.33 0.30 0.05 -0.38 0.24 5 1 0.03 0.24 -0.23 0.02 -0.07 -0.04 -0.02 -0.19 -0.01 6 6 0.02 -0.01 0.01 0.01 0.03 -0.11 0.01 0.02 -0.07 7 1 -0.07 0.26 0.16 0.12 -0.33 -0.30 0.05 -0.38 -0.24 8 1 -0.03 -0.24 -0.23 0.02 -0.07 0.04 -0.02 -0.19 0.01 9 6 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 10 1 0.00 0.00 0.28 0.00 0.16 0.00 0.00 -0.10 0.00 11 6 0.02 -0.01 -0.01 0.01 0.03 0.11 -0.01 -0.02 -0.07 12 1 -0.07 0.26 -0.16 0.12 -0.33 0.30 -0.05 0.38 -0.24 13 1 -0.03 -0.24 0.23 0.02 -0.07 -0.04 0.02 0.19 0.01 14 6 -0.02 0.01 -0.01 0.01 0.03 -0.11 -0.01 -0.02 0.07 15 1 0.07 -0.26 -0.16 0.12 -0.33 -0.30 -0.05 0.38 0.24 16 1 0.03 0.24 0.23 0.02 -0.07 0.04 0.02 0.19 -0.01 19 20 21 AU BG AG Frequencies -- 1055.9221 1127.3964 1127.8224 Red. masses -- 1.0476 1.2301 1.2074 Frc consts -- 0.6882 0.9212 0.9049 IR Inten -- 1.5428 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.03 0.04 -0.01 0.00 2 1 0.00 0.00 0.16 0.00 0.00 -0.03 -0.06 -0.26 0.00 3 6 -0.02 -0.01 -0.01 -0.02 -0.06 0.02 -0.05 0.03 -0.03 4 1 -0.02 0.20 -0.09 0.09 0.34 -0.08 -0.01 0.08 -0.04 5 1 -0.09 -0.40 0.12 0.04 0.33 -0.06 -0.12 -0.43 -0.02 6 6 0.02 0.01 -0.01 0.02 0.06 0.02 -0.05 0.03 0.03 7 1 0.02 -0.20 -0.09 -0.09 -0.34 -0.08 -0.01 0.08 0.04 8 1 0.09 0.40 0.12 -0.04 -0.33 -0.06 -0.12 -0.43 0.02 9 6 0.00 0.00 0.01 0.00 0.00 -0.03 -0.04 0.01 0.00 10 1 0.00 0.00 0.16 0.00 0.00 0.03 0.06 0.26 0.00 11 6 -0.02 -0.01 -0.01 0.02 0.06 -0.02 0.05 -0.03 0.03 12 1 -0.02 0.20 -0.09 -0.09 -0.34 0.08 0.01 -0.08 0.04 13 1 -0.09 -0.40 0.12 -0.04 -0.33 0.06 0.12 0.43 0.02 14 6 0.02 0.01 -0.01 -0.02 -0.06 -0.02 0.05 -0.03 -0.03 15 1 0.02 -0.20 -0.09 0.09 0.34 0.08 0.01 -0.08 -0.04 16 1 0.09 0.40 0.12 0.04 0.33 0.06 0.12 0.43 -0.02 22 23 24 BU AU AG Frequencies -- 1159.9714 1259.3732 1271.6699 Red. masses -- 1.3774 1.4142 1.8665 Frc consts -- 1.0919 1.3215 1.7784 IR Inten -- 0.5193 1.4984 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 0.00 0.00 0.09 -0.14 0.07 0.00 2 1 0.02 0.04 0.00 0.00 0.00 0.54 -0.16 0.03 0.00 3 6 -0.03 -0.06 0.06 -0.05 0.00 -0.04 0.08 -0.03 0.01 4 1 0.15 0.18 0.06 -0.03 0.09 -0.07 -0.03 0.13 -0.08 5 1 0.06 0.41 -0.11 -0.02 0.18 -0.21 0.02 -0.20 0.39 6 6 -0.03 -0.06 -0.06 0.05 0.00 -0.04 0.08 -0.03 -0.01 7 1 0.15 0.18 -0.06 0.03 -0.09 -0.07 -0.03 0.13 0.08 8 1 0.06 0.41 0.11 0.02 -0.18 -0.21 0.02 -0.20 -0.39 9 6 0.02 0.02 0.00 0.00 0.00 0.09 0.14 -0.07 0.00 10 1 0.02 0.04 0.00 0.00 0.00 0.54 0.16 -0.03 0.00 11 6 -0.03 -0.06 0.06 -0.05 0.00 -0.04 -0.08 0.03 -0.01 12 1 0.15 0.18 0.06 -0.03 0.09 -0.07 0.03 -0.13 0.08 13 1 0.06 0.41 -0.11 -0.02 0.18 -0.21 -0.02 0.20 -0.39 14 6 -0.03 -0.06 -0.06 0.05 0.00 -0.04 -0.08 0.03 0.01 15 1 0.15 0.18 -0.06 0.03 -0.09 -0.07 0.03 -0.13 -0.08 16 1 0.06 0.41 0.11 0.02 -0.18 -0.21 -0.02 0.20 0.39 25 26 27 BG BU AU Frequencies -- 1296.5658 1301.5341 1439.2992 Red. masses -- 1.2906 2.0200 1.4155 Frc consts -- 1.2783 2.0161 1.7277 IR Inten -- 0.0000 1.6765 0.5772 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.15 -0.08 0.00 0.00 0.00 0.13 2 1 0.00 0.00 -0.61 0.17 -0.05 0.00 0.00 0.00 -0.46 3 6 0.05 -0.03 0.04 -0.07 0.05 -0.04 0.02 -0.02 -0.01 4 1 0.05 0.05 0.02 -0.04 -0.22 0.07 -0.24 0.10 -0.20 5 1 0.04 -0.09 0.20 -0.05 0.09 -0.38 0.02 -0.03 -0.17 6 6 -0.05 0.03 0.04 -0.07 0.05 0.04 -0.02 0.02 -0.01 7 1 -0.05 -0.05 0.02 -0.04 -0.22 -0.07 0.24 -0.10 -0.20 8 1 -0.04 0.09 0.20 -0.05 0.09 0.38 -0.02 0.03 -0.17 9 6 0.00 0.00 0.06 0.15 -0.08 0.00 0.00 0.00 0.13 10 1 0.00 0.00 0.61 0.17 -0.05 0.00 0.00 0.00 -0.46 11 6 -0.05 0.03 -0.04 -0.07 0.05 -0.04 0.02 -0.02 -0.01 12 1 -0.05 -0.05 -0.02 -0.04 -0.22 0.07 -0.24 0.10 -0.20 13 1 -0.04 0.09 -0.20 -0.05 0.09 -0.38 0.02 -0.03 -0.17 14 6 0.05 -0.03 -0.04 -0.07 0.05 0.04 -0.02 0.02 -0.01 15 1 0.05 0.05 -0.02 -0.04 -0.22 -0.07 0.24 -0.10 -0.20 16 1 0.04 -0.09 -0.20 -0.05 0.09 0.38 -0.02 0.03 -0.17 28 29 30 BG BU AG Frequencies -- 1472.8667 1549.8632 1550.8332 Red. masses -- 1.2323 1.2583 1.2355 Frc consts -- 1.5750 1.7808 1.7507 IR Inten -- 0.0000 7.3535 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 -0.02 0.03 0.00 0.02 -0.02 0.00 2 1 0.00 0.00 0.26 -0.04 0.01 0.00 0.03 -0.02 0.00 3 6 -0.02 -0.01 0.00 0.03 -0.01 0.06 -0.03 0.01 -0.06 4 1 0.30 -0.06 0.19 -0.32 0.07 -0.15 0.33 -0.05 0.15 5 1 -0.01 0.10 0.26 0.05 -0.09 -0.32 -0.05 0.09 0.32 6 6 0.02 0.01 0.00 0.03 -0.01 -0.06 -0.03 0.01 0.06 7 1 -0.30 0.06 0.19 -0.32 0.07 0.15 0.33 -0.05 -0.15 8 1 0.01 -0.10 0.26 0.05 -0.09 0.32 -0.05 0.09 -0.32 9 6 0.00 0.00 0.09 -0.02 0.03 0.00 -0.02 0.02 0.00 10 1 0.00 0.00 -0.26 -0.04 0.01 0.00 -0.03 0.02 0.00 11 6 0.02 0.01 0.00 0.03 -0.01 0.06 0.03 -0.01 0.06 12 1 -0.30 0.06 -0.19 -0.32 0.07 -0.15 -0.33 0.05 -0.15 13 1 0.01 -0.10 -0.26 0.05 -0.09 -0.32 0.05 -0.09 -0.32 14 6 -0.02 -0.01 0.00 0.03 -0.01 -0.06 0.03 -0.01 -0.06 15 1 0.30 -0.06 -0.19 -0.32 0.07 0.15 -0.33 0.05 0.15 16 1 -0.01 0.10 -0.26 0.05 -0.09 0.32 0.05 -0.09 0.32 31 32 33 AU BG BG Frequencies -- 1556.5133 1609.1793 3127.2939 Red. masses -- 1.6026 2.9000 1.0584 Frc consts -- 2.2876 4.4244 6.0988 IR Inten -- 0.0016 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 2 1 0.00 0.00 -0.21 0.00 0.00 0.32 0.00 0.00 0.00 3 6 -0.03 -0.01 -0.08 0.03 -0.03 0.13 0.02 0.00 0.03 4 1 0.29 0.01 0.07 -0.22 0.03 -0.01 0.16 -0.11 -0.30 5 1 -0.04 0.11 0.34 0.07 -0.04 -0.31 -0.34 0.05 -0.02 6 6 0.03 0.01 -0.08 -0.03 0.03 0.13 -0.02 0.00 0.03 7 1 -0.29 -0.01 0.07 0.22 -0.03 -0.01 -0.16 0.11 -0.30 8 1 0.04 -0.11 0.34 -0.07 0.04 -0.31 0.34 -0.05 -0.02 9 6 0.00 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 10 1 0.00 0.00 -0.21 0.00 0.00 -0.32 0.00 0.00 0.00 11 6 -0.03 -0.01 -0.08 -0.03 0.03 -0.13 -0.02 0.00 -0.03 12 1 0.29 0.01 0.07 0.22 -0.03 0.01 -0.16 0.11 0.30 13 1 -0.04 0.11 0.34 -0.07 0.04 0.31 0.34 -0.05 0.02 14 6 0.03 0.01 -0.08 0.03 -0.03 -0.13 0.02 0.00 -0.03 15 1 -0.29 -0.01 0.07 -0.22 0.03 0.01 0.16 -0.11 0.30 16 1 0.04 -0.11 0.34 0.07 -0.04 0.31 -0.34 0.05 0.02 34 35 36 BU AU AG Frequencies -- 3128.2653 3131.5102 3131.9995 Red. masses -- 1.0587 1.0574 1.0603 Frc consts -- 6.1040 6.1091 6.1283 IR Inten -- 25.3171 52.9455 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 2 1 -0.20 0.08 0.00 0.00 0.00 0.00 0.28 -0.11 0.00 3 6 0.01 0.01 0.03 -0.02 0.00 -0.03 -0.01 0.00 -0.03 4 1 0.16 -0.12 -0.31 -0.15 0.11 0.29 -0.15 0.11 0.29 5 1 -0.29 0.05 -0.01 0.35 -0.05 0.02 0.28 -0.05 0.01 6 6 0.01 0.01 -0.03 0.02 0.00 -0.03 -0.01 0.00 0.03 7 1 0.16 -0.12 0.31 0.15 -0.11 0.29 -0.15 0.11 -0.29 8 1 -0.29 0.05 0.01 -0.35 0.05 0.02 0.28 -0.05 -0.01 9 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 10 1 -0.20 0.08 0.00 0.00 0.00 0.00 -0.28 0.11 0.00 11 6 0.01 0.01 0.03 -0.02 0.00 -0.03 0.01 0.00 0.03 12 1 0.16 -0.12 -0.31 -0.15 0.11 0.29 0.15 -0.11 -0.29 13 1 -0.29 0.05 -0.01 0.35 -0.05 0.02 -0.28 0.05 -0.01 14 6 0.01 0.01 -0.03 0.02 0.00 -0.03 0.01 0.00 -0.03 15 1 0.16 -0.12 0.31 0.15 -0.11 0.29 0.15 -0.11 0.29 16 1 -0.29 0.05 0.01 -0.35 0.05 0.02 -0.28 0.05 0.01 37 38 39 BU AG AU Frequencies -- 3142.9280 3144.1888 3195.5896 Red. masses -- 1.0885 1.0859 1.1148 Frc consts -- 6.3348 6.3250 6.7073 IR Inten -- 21.7794 0.0000 11.2099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.05 -0.02 0.00 0.00 0.00 0.00 2 1 0.60 -0.24 0.00 -0.57 0.23 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.04 0.01 0.02 4 1 0.02 -0.01 -0.03 -0.04 0.03 0.07 0.14 -0.12 -0.30 5 1 -0.19 0.03 -0.01 0.23 -0.03 0.02 0.34 -0.05 0.03 6 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.04 -0.01 0.02 7 1 0.02 -0.01 0.03 -0.04 0.03 -0.07 -0.14 0.12 -0.30 8 1 -0.19 0.03 0.01 0.23 -0.03 -0.02 -0.34 0.05 0.03 9 6 -0.05 0.02 0.00 -0.05 0.02 0.00 0.00 0.00 0.00 10 1 0.60 -0.24 0.00 0.57 -0.23 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.01 0.02 0.00 0.01 -0.04 0.01 0.02 12 1 0.02 -0.01 -0.03 0.04 -0.03 -0.07 0.14 -0.12 -0.30 13 1 -0.19 0.03 -0.01 -0.23 0.03 -0.02 0.34 -0.05 0.03 14 6 0.01 0.00 -0.01 0.02 0.00 -0.01 0.04 -0.01 0.02 15 1 0.02 -0.01 0.03 0.04 -0.03 0.07 -0.14 0.12 -0.30 16 1 -0.19 0.03 0.01 -0.23 0.03 0.02 -0.34 0.05 0.03 40 41 42 AG BG BU Frequencies -- 3198.8964 3199.7476 3201.9467 Red. masses -- 1.1143 1.1139 1.1120 Frc consts -- 6.7183 6.7191 6.7170 IR Inten -- 0.0000 0.0000 62.0993 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 2 1 0.15 -0.06 0.00 0.00 0.00 0.00 -0.16 0.06 0.00 3 6 -0.04 0.01 0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.02 4 1 0.14 -0.11 -0.30 -0.14 0.11 0.29 -0.13 0.11 0.28 5 1 0.34 -0.05 0.03 -0.35 0.05 -0.03 -0.35 0.05 -0.03 6 6 -0.04 0.01 -0.02 -0.04 0.01 -0.02 0.04 -0.01 0.02 7 1 0.14 -0.11 0.30 0.14 -0.11 0.29 -0.13 0.11 -0.28 8 1 0.34 -0.05 -0.03 0.35 -0.05 -0.03 -0.35 0.05 0.03 9 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 -0.15 0.06 0.00 0.00 0.00 0.00 -0.16 0.06 0.00 11 6 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 -0.01 -0.02 12 1 -0.14 0.11 0.30 0.14 -0.11 -0.29 -0.13 0.11 0.28 13 1 -0.34 0.05 -0.03 0.35 -0.05 0.03 -0.35 0.05 -0.03 14 6 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 15 1 -0.14 0.11 -0.30 -0.14 0.11 -0.29 -0.13 0.11 -0.28 16 1 -0.34 0.05 0.03 -0.35 0.05 0.03 -0.35 0.05 0.03 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.68311 443.27568 733.74990 X 0.01654 0.00000 0.99986 Y 0.99986 0.00000 -0.01654 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21671 0.19539 0.11804 Rotational constants (GHZ): 4.51543 4.07137 2.45961 1 imaginary frequencies ignored. Zero-point vibrational energy 372877.7 (Joules/Mol) 89.11992 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 281.98 377.73 536.49 557.72 632.18 (Kelvin) 703.10 742.53 1123.78 1138.35 1192.67 1271.68 1353.66 1422.67 1423.98 1440.79 1491.32 1515.84 1519.23 1622.07 1622.68 1668.94 1811.95 1829.65 1865.47 1872.61 2070.83 2119.12 2229.90 2231.30 2239.47 2315.25 4499.47 4500.87 4505.54 4506.24 4521.97 4523.78 4597.73 4602.49 4603.72 4606.88 Zero-point correction= 0.142022 (Hartree/Particle) Thermal correction to Energy= 0.147950 Thermal correction to Enthalpy= 0.148894 Thermal correction to Gibbs Free Energy= 0.113783 Sum of electronic and zero-point Energies= -234.414909 Sum of electronic and thermal Energies= -234.408981 Sum of electronic and thermal Enthalpies= -234.408036 Sum of electronic and thermal Free Energies= -234.443147 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.840 23.292 73.897 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.989 Vibrational 91.063 17.330 9.779 Vibration 1 0.636 1.845 2.170 Vibration 2 0.670 1.741 1.645 Vibration 3 0.744 1.528 1.068 Vibration 4 0.756 1.497 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.845 1.275 0.687 Vibration 7 0.871 1.214 0.619 Q Log10(Q) Ln(Q) Total Bot 0.460616D-52 -52.336661 -120.509615 Total V=0 0.974124D+13 12.988614 29.907389 Vib (Bot) 0.244206D-64 -64.612244 -148.775189 Vib (Bot) 1 0.101896D+01 0.008155 0.018778 Vib (Bot) 2 0.738898D+00 -0.131416 -0.302596 Vib (Bot) 3 0.487290D+00 -0.312213 -0.718897 Vib (Bot) 4 0.463932D+00 -0.333546 -0.768017 Vib (Bot) 5 0.393625D+00 -0.404917 -0.932357 Vib (Bot) 6 0.339687D+00 -0.468921 -1.079731 Vib (Bot) 7 0.313890D+00 -0.503223 -1.158713 Vib (V=0) 0.516454D+01 0.713031 1.641815 Vib (V=0) 1 0.163502D+01 0.213523 0.491655 Vib (V=0) 2 0.139217D+01 0.143693 0.330865 Vib (V=0) 3 0.119818D+01 0.078521 0.180801 Vib (V=0) 4 0.118208D+01 0.072647 0.167275 Vib (V=0) 5 0.113635D+01 0.055512 0.127821 Vib (V=0) 6 0.110447D+01 0.043155 0.099368 Vib (V=0) 7 0.109036D+01 0.037571 0.086509 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.645335D+05 4.809785 11.074940 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012963 -0.000028376 0.000000000 2 1 0.000001389 0.000019271 0.000000000 3 6 -0.000018364 0.000010683 -0.000007133 4 1 -0.000009090 -0.000000088 -0.000002859 5 1 -0.000002212 -0.000005135 0.000007193 6 6 -0.000018364 0.000010683 0.000007133 7 1 -0.000009090 -0.000000088 0.000002859 8 1 -0.000002212 -0.000005135 -0.000007193 9 6 -0.000012963 0.000028376 0.000000000 10 1 -0.000001389 -0.000019271 0.000000000 11 6 0.000018364 -0.000010683 0.000007133 12 1 0.000009090 0.000000088 0.000002859 13 1 0.000002212 0.000005135 -0.000007193 14 6 0.000018364 -0.000010683 -0.000007133 15 1 0.000009090 0.000000088 -0.000002859 16 1 0.000002212 0.000005135 0.000007193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028376 RMS 0.000010604 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 --- -0.14009 0.00305 0.00946 0.01200 0.01299 Eigenvalues --- 0.01642 0.01966 0.02338 0.03269 0.03541 Eigenvalues --- 0.03831 0.04349 0.04710 0.04980 0.05132 Eigenvalues --- 0.06646 0.06925 0.07660 0.08591 0.08931 Eigenvalues --- 0.09002 0.14173 0.15220 0.15235 0.15890 Eigenvalues --- 0.16167 0.19033 0.20943 0.27618 0.32466 Eigenvalues --- 0.41548 0.49376 0.61236 0.64781 0.80400 Eigenvalues --- 0.89993 0.90376 0.90841 1.01979 1.08289 Eigenvalues --- 1.09596 1.19290 Eigenvalue 1 is -1.40D-01 should be greater than 0.000000 Eigenvector: Y11 Y6 Y14 Y3 X14 1 0.48137 -0.48137 -0.48137 0.48137 -0.08879 X3 X11 X6 Z9 Z1 1 0.08879 0.08879 -0.08879 0.07129 0.07129 Angle between quadratic step and forces= 57.36 degrees. ClnCor: largest displacement from symmetrization is 5.34D-11 for atom 12. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.61D-28 for atom 10. TrRot= 0.000000 0.000000 0.000000 0.000003 0.000000 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.48486 0.00001 0.00000 0.00018 0.00016 -0.48470 Y1 2.70685 -0.00003 0.00000 0.00003 0.00002 2.70687 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -2.40625 0.00000 0.00000 0.00057 0.00055 -2.40570 Y2 3.45185 0.00002 0.00000 0.00107 0.00105 3.45290 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.48486 -0.00002 0.00000 -0.00020 -0.00021 0.48465 Y3 1.79398 0.00001 0.00000 0.00007 0.00008 1.79405 Z3 2.30265 -0.00001 0.00000 0.00014 0.00014 2.30278 X4 -0.35502 -0.00001 0.00000 -0.00071 -0.00073 -0.35575 Y4 2.47881 0.00000 0.00000 0.00019 0.00018 2.47900 Z4 4.05410 0.00000 0.00000 -0.00015 -0.00015 4.05395 X5 2.51952 0.00000 0.00000 -0.00027 -0.00028 2.51923 Y5 1.53214 -0.00001 0.00000 -0.00008 -0.00006 1.53208 Z5 2.45600 0.00001 0.00000 0.00077 0.00077 2.45677 X6 0.48486 -0.00002 0.00000 -0.00020 -0.00021 0.48465 Y6 1.79398 0.00001 0.00000 0.00007 0.00008 1.79405 Z6 -2.30265 0.00001 0.00000 -0.00014 -0.00014 -2.30278 X7 -0.35502 -0.00001 0.00000 -0.00071 -0.00073 -0.35575 Y7 2.47881 0.00000 0.00000 0.00019 0.00018 2.47900 Z7 -4.05410 0.00000 0.00000 0.00015 0.00015 -4.05395 X8 2.51952 0.00000 0.00000 -0.00027 -0.00028 2.51923 Y8 1.53214 -0.00001 0.00000 -0.00008 -0.00006 1.53208 Z8 -2.45600 -0.00001 0.00000 -0.00077 -0.00077 -2.45677 X9 0.48486 -0.00001 0.00000 -0.00018 -0.00016 0.48470 Y9 -2.70685 0.00003 0.00000 -0.00003 -0.00002 -2.70687 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 2.40625 0.00000 0.00000 -0.00057 -0.00055 2.40570 Y10 -3.45185 -0.00002 0.00000 -0.00107 -0.00105 -3.45290 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -0.48486 0.00002 0.00000 0.00020 0.00021 -0.48465 Y11 -1.79398 -0.00001 0.00000 -0.00007 -0.00008 -1.79405 Z11 -2.30265 0.00001 0.00000 -0.00014 -0.00014 -2.30278 X12 0.35502 0.00001 0.00000 0.00071 0.00073 0.35575 Y12 -2.47881 0.00000 0.00000 -0.00019 -0.00018 -2.47900 Z12 -4.05410 0.00000 0.00000 0.00015 0.00015 -4.05395 X13 -2.51952 0.00000 0.00000 0.00027 0.00028 -2.51923 Y13 -1.53214 0.00001 0.00000 0.00008 0.00006 -1.53208 Z13 -2.45600 -0.00001 0.00000 -0.00077 -0.00077 -2.45677 X14 -0.48486 0.00002 0.00000 0.00020 0.00021 -0.48465 Y14 -1.79398 -0.00001 0.00000 -0.00007 -0.00008 -1.79405 Z14 2.30265 -0.00001 0.00000 0.00014 0.00014 2.30278 X15 0.35502 0.00001 0.00000 0.00071 0.00073 0.35575 Y15 -2.47881 0.00000 0.00000 -0.00019 -0.00018 -2.47900 Z15 4.05410 0.00000 0.00000 -0.00015 -0.00015 4.05395 X16 -2.51952 0.00000 0.00000 0.00027 0.00028 -2.51923 Y16 -1.53214 0.00001 0.00000 0.00008 0.00006 -1.53208 Z16 2.45600 0.00001 0.00000 0.00077 0.00077 2.45677 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001052 0.001800 YES RMS Displacement 0.000414 0.001200 YES Predicted change in Energy=-5.723084D-08 Optimization completed. -- Stationary point found. 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,-0.256577,1.432401,0.|H,-1.273334,1.82 6642,0.|C,0.256577,0.949331,1.218508|H,-0.187869,1.311732,2.145338|H,1 .333272,0.810775,1.299661|C,0.256577,0.949331,-1.218508|H,-0.187869,1. 311732,-2.145338|H,1.333272,0.810775,-1.299661|C,0.256577,-1.432401,0. |H,1.273334,-1.826642,0.|C,-0.256577,-0.949331,-1.218508|H,0.187869,-1 .311732,-2.145338|H,-1.333272,-0.810775,-1.299661|C,-0.256577,-0.94933 1,1.218508|H,0.187869,-1.311732,2.145338|H,-1.333272,-0.810775,1.29966 1||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.5569308|RMSD=6.485e-009 |RMSF=1.060e-005|ZeroPoint=0.1420216|Thermal=0.1479502|Dipole=0.,0.,0. |DipoleDeriv=0.0704271,-0.3002069,0.,-0.0289536,-0.6940953,0.,0.,0.,0. 0234941,-0.1152513,0.1385166,0.,0.0415084,0.1309315,0.,0.,0.,0.0123957 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IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 17:15:21 2015.