Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3776. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 25-Oct-2013 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\BOAT_TS_GUESS_QTS2_O PT__FREQ.chk Default route: MaxDisk=10GB -------------------------------------- # freq hf/3-21g scrf 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=5,11=9,16=1,25=1,30=1,70=2201,71=2,72=1,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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 1.10136 1.22158 -0.17667 C 1.42831 0.00195 0.41214 C 1.10469 -1.21865 -0.17651 C -1.10136 -1.22157 -0.17674 C -1.42833 -0.00195 0.41209 C -1.10469 1.21866 -0.17652 H 1.32527 2.14885 0.34445 H 1.61479 0.00227 1.48721 H -1.61485 -0.00231 1.48715 H -1.11457 1.29888 -1.26035 H -1.33107 2.14521 0.34481 H 1.1109 1.30158 -1.26052 H 1.33105 -2.14521 0.34479 H 1.1146 -1.29883 -1.26035 H -1.11085 -1.30154 -1.2606 H -1.32529 -2.14885 0.34434 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 1.101355 1.221579 -0.176667 2 6 0 1.428307 0.001950 0.412142 3 6 0 1.104686 -1.218648 -0.176512 4 6 0 -1.101357 -1.221566 -0.176743 5 6 0 -1.428330 -0.001954 0.412088 6 6 0 -1.104689 1.218661 -0.176516 7 1 0 1.325266 2.148848 0.344450 8 1 0 1.614791 0.002271 1.487211 9 1 0 -1.614853 -0.002307 1.487150 10 1 0 -1.114570 1.298883 -1.260350 11 1 0 -1.331070 2.145211 0.344814 12 1 0 1.110897 1.301584 -1.260521 13 1 0 1.331052 -2.145215 0.344793 14 1 0 1.114602 -1.298831 -1.260349 15 1 0 -1.110854 -1.301543 -1.260599 16 1 0 -1.325291 -2.148849 0.344340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393230 0.000000 3 C 2.440229 1.393235 0.000000 4 C 3.289513 2.871058 2.206045 0.000000 5 C 2.871058 2.856640 2.871056 1.393229 0.000000 6 C 2.206046 2.871058 3.289652 2.440229 1.393233 7 H 1.086981 2.150435 3.414687 4.185670 3.494684 8 H 2.125751 1.091123 2.125753 3.412328 3.227459 9 H 3.412326 3.227458 3.412206 2.125749 1.091123 10 H 2.467928 3.308397 3.526721 2.743545 2.141885 11 H 2.653626 3.494605 4.185718 3.414671 2.150419 12 H 1.086845 2.141868 2.743480 3.526319 3.308248 13 H 3.414672 2.150421 1.086981 2.653628 3.494608 14 H 2.743539 2.141884 1.086844 2.467923 3.308389 15 H 3.526318 3.308247 2.467941 1.086844 2.141869 16 H 4.185671 3.494687 2.653554 1.086981 2.150434 6 7 8 9 10 6 C 0.000000 7 H 2.653551 0.000000 8 H 3.412208 2.448984 0.000000 9 H 2.125750 3.818053 3.229647 0.000000 10 H 1.086844 3.041484 4.084080 3.080931 0.000000 11 H 1.086981 2.656339 3.817769 2.448938 1.827483 12 H 2.467947 1.827496 3.080934 4.084059 2.225469 13 H 4.185721 4.294067 2.448943 3.817773 4.518779 14 H 3.526714 3.808707 3.080932 4.084073 3.423058 15 H 2.743484 4.518414 4.084058 3.080934 2.600429 16 H 3.414686 5.049322 3.818056 2.448980 3.808712 11 12 13 14 15 11 H 0.000000 12 H 3.041712 0.000000 13 H 5.049223 3.808664 0.000000 14 H 4.518770 2.600418 1.827484 0.000000 15 H 3.808669 3.422345 3.041705 2.225458 0.000000 16 H 4.294064 4.518416 2.656346 3.041486 1.827496 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102815 1.220261 0.177052 2 6 0 -1.428313 0.000243 -0.411757 3 6 0 -1.103236 -1.219969 0.176897 4 6 0 1.102809 -1.220256 0.177128 5 6 0 1.428327 -0.000255 -0.411703 6 6 0 1.103231 1.219974 0.176901 7 1 0 -1.327832 2.147262 -0.344065 8 1 0 -1.614797 0.000341 -1.486826 9 1 0 1.614850 -0.000385 -1.486765 10 1 0 1.113016 1.300207 1.260735 11 1 0 1.328506 2.146793 -0.344429 12 1 0 -1.112453 1.300254 1.260906 13 1 0 -1.328497 -2.146805 -0.344408 14 1 0 -1.113057 -1.300163 1.260734 15 1 0 1.112401 -1.300221 1.260984 16 1 0 1.327848 -2.147271 -0.343955 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423663 3.5683211 2.2808389 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1615489264 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.102815 1.220261 0.177052 2 C 2 1.9255 1.100 -1.428313 0.000243 -0.411757 3 C 3 1.9255 1.100 -1.103236 -1.219969 0.176897 4 C 4 1.9255 1.100 1.102809 -1.220256 0.177128 5 C 5 1.9255 1.100 1.428327 -0.000255 -0.411703 6 C 6 1.9255 1.100 1.103231 1.219974 0.176901 7 H 7 1.4430 1.100 -1.327832 2.147262 -0.344065 8 H 8 1.4430 1.100 -1.614797 0.000341 -1.486826 9 H 9 1.4430 1.100 1.614850 -0.000385 -1.486765 10 H 10 1.4430 1.100 1.113016 1.300207 1.260735 11 H 11 1.4430 1.100 1.328506 2.146793 -0.344429 12 H 12 1.4430 1.100 -1.112453 1.300254 1.260906 13 H 13 1.4430 1.100 -1.328497 -2.146805 -0.344408 14 H 14 1.4430 1.100 -1.113057 -1.300163 1.260734 15 H 15 1.4430 1.100 1.112401 -1.300221 1.260984 16 H 16 1.4430 1.100 1.327848 -2.147271 -0.343955 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=8542287. 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. Inv3: Mode=1 IEnd= 4702512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1148. Iteration 1 A*A^-1 deviation from orthogonality is 5.77D-15 for 1148 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 603. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-11 for 904 855. Error on total polarization charges = 0.00545 SCF Done: E(RHF) = -231.602791941 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0034 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=8765732. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 3.15D+01 4.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.18D+00 5.74D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 2.38D-01 2.04D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 1.16D-02 7.01D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.50D-04 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.23D-06 5.18D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.87D-08 8.96D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.49D-09 1.67D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.17D-11 2.20D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.42D-13 3.23D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.11D-14 3.89D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 31 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 2.23D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. PxScal for G2LodP: IOpCl= 0 ISclPx=0 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.00D+00 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=TFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8766100. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 8.66D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-05 1.24D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-07 7.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-09 7.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.55D-12 5.11D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-14 3.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 296 with 51 vectors. Isotropic polarizability for W= 0.000000 86.22 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17637 -11.17584 -11.17541 -11.17515 -11.16012 Alpha occ. eigenvalues -- -11.15930 -1.08297 -1.03722 -0.93640 -0.87863 Alpha occ. eigenvalues -- -0.76920 -0.72398 -0.65660 -0.62460 -0.60606 Alpha occ. eigenvalues -- -0.56220 -0.53633 -0.51570 -0.50488 -0.48084 Alpha occ. eigenvalues -- -0.47507 -0.30526 -0.30201 Alpha virt. eigenvalues -- 0.14430 0.15264 0.26519 0.28768 0.30566 Alpha virt. eigenvalues -- 0.31185 0.33052 0.35824 0.37504 0.37763 Alpha virt. eigenvalues -- 0.38324 0.42006 0.42404 0.48076 0.53328 Alpha virt. eigenvalues -- 0.58432 0.62495 0.83856 0.87812 0.95661 Alpha virt. eigenvalues -- 0.96732 0.98947 1.00554 1.01939 1.06204 Alpha virt. eigenvalues -- 1.06620 1.08697 1.12488 1.14950 1.17816 Alpha virt. eigenvalues -- 1.24451 1.25279 1.30092 1.31182 1.31848 Alpha virt. eigenvalues -- 1.36018 1.36050 1.36453 1.39131 1.39752 Alpha virt. eigenvalues -- 1.42369 1.45676 1.45957 1.59719 1.76868 Alpha virt. eigenvalues -- 1.82386 1.82756 1.95590 2.06004 2.59068 Alpha virt. eigenvalues -- 2.62643 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.322394 0.431559 -0.098453 -0.017628 -0.026406 0.088514 2 C 0.431559 5.297828 0.431556 -0.026406 -0.068776 -0.026404 3 C -0.098453 0.431556 5.322403 0.088514 -0.026404 -0.017626 4 C -0.017628 -0.026406 0.088514 5.322394 0.431559 -0.098452 5 C -0.026406 -0.068776 -0.026404 0.431559 5.297828 0.431556 6 C 0.088514 -0.026404 -0.017626 -0.098452 0.431556 5.322403 7 H 0.389300 -0.043655 0.002861 0.000094 0.000284 -0.007242 8 H -0.042301 0.403506 -0.042301 0.000338 -0.000214 0.000338 9 H 0.000338 -0.000214 0.000338 -0.042301 0.403506 -0.042301 10 H -0.013370 -0.000053 0.000245 0.000883 -0.052687 0.391950 11 H -0.007239 0.000284 0.000094 0.002861 -0.043657 0.389301 12 H 0.391952 -0.052691 0.000884 0.000245 -0.000053 -0.013371 13 H 0.002861 -0.043657 0.389301 -0.007239 0.000284 0.000094 14 H 0.000883 -0.052687 0.391950 -0.013370 -0.000053 0.000245 15 H 0.000245 -0.000053 -0.013371 0.391952 -0.052691 0.000884 16 H 0.000094 0.000284 -0.007242 0.389301 -0.043655 0.002861 7 8 9 10 11 12 1 C 0.389300 -0.042301 0.000338 -0.013370 -0.007239 0.391952 2 C -0.043655 0.403506 -0.000214 -0.000053 0.000284 -0.052691 3 C 0.002861 -0.042301 0.000338 0.000245 0.000094 0.000884 4 C 0.000094 0.000338 -0.042301 0.000883 0.002861 0.000245 5 C 0.000284 -0.000214 0.403506 -0.052687 -0.043657 -0.000053 6 C -0.007242 0.000338 -0.042301 0.391950 0.389301 -0.013371 7 H 0.465413 -0.002156 -0.000006 0.000150 0.000078 -0.023123 8 H -0.002156 0.467689 0.000042 -0.000004 -0.000006 0.002186 9 H -0.000006 0.000042 0.467689 0.002186 -0.002157 -0.000004 10 H 0.000150 -0.000004 0.002186 0.470046 -0.023125 -0.001188 11 H 0.000078 -0.000006 -0.002157 -0.023125 0.465421 0.000151 12 H -0.023123 0.002186 -0.000004 -0.001188 0.000151 0.470050 13 H -0.000049 -0.002157 -0.000006 -0.000003 -0.000001 -0.000024 14 H -0.000024 0.002186 -0.000004 -0.000042 -0.000003 0.001580 15 H -0.000003 -0.000004 0.002186 0.001580 -0.000024 -0.000042 16 H -0.000001 -0.000006 -0.002156 -0.000024 -0.000049 -0.000003 13 14 15 16 1 C 0.002861 0.000883 0.000245 0.000094 2 C -0.043657 -0.052687 -0.000053 0.000284 3 C 0.389301 0.391950 -0.013371 -0.007242 4 C -0.007239 -0.013370 0.391952 0.389301 5 C 0.000284 -0.000053 -0.052691 -0.043655 6 C 0.000094 0.000245 0.000884 0.002861 7 H -0.000049 -0.000024 -0.000003 -0.000001 8 H -0.002157 0.002186 -0.000004 -0.000006 9 H -0.000006 -0.000004 0.002186 -0.002156 10 H -0.000003 -0.000042 0.001580 -0.000024 11 H -0.000001 -0.000003 -0.000024 -0.000049 12 H -0.000024 0.001580 -0.000042 -0.000003 13 H 0.465421 -0.023125 0.000151 0.000078 14 H -0.023125 0.470047 -0.001188 0.000150 15 H 0.000151 -0.001188 0.470049 -0.023123 16 H 0.000078 0.000150 -0.023123 0.465414 Mulliken charges: 1 1 C -0.422745 2 C -0.250421 3 C -0.422749 4 C -0.422745 5 C -0.250421 6 C -0.422749 7 H 0.218077 8 H 0.212863 9 H 0.212863 10 H 0.223454 11 H 0.218070 12 H 0.223451 13 H 0.218070 14 H 0.223454 15 H 0.223451 16 H 0.218077 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018783 2 C -0.037558 3 C 0.018775 4 C 0.018783 5 C -0.037558 6 C 0.018775 APT charges: 1 1 C 0.090538 2 C -0.193630 3 C 0.090531 4 C 0.090538 5 C -0.193627 6 C 0.090531 7 H -0.006852 8 H 0.023123 9 H 0.023123 10 H 0.001578 11 H -0.006871 12 H 0.001581 13 H -0.006871 14 H 0.001578 15 H 0.001583 16 H -0.006853 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.085267 2 C -0.170507 3 C 0.085238 4 C 0.085268 5 C -0.170504 6 C 0.085238 Electronic spatial extent (au): = 607.3851 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3289 Tot= 0.3289 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0130 YY= -35.2342 ZZ= -36.0407 XY= 0.0016 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2504 YY= 3.5284 ZZ= 2.7220 XY= 0.0016 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0000 ZZZ= 1.9210 XYY= 0.0000 XXY= -0.0001 XXZ= -2.4127 XZZ= -0.0001 YZZ= 0.0001 YYZ= -1.1370 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -461.7892 YYYY= -311.5158 ZZZZ= -89.0121 XXXY= 0.0117 XXXZ= -0.0041 YYYX= 0.0017 YYYZ= 0.0015 ZZZX= -0.0027 ZZZY= 0.0018 XXYY= -119.2920 XXZZ= -79.2222 YYZZ= -69.0920 XXYZ= 0.0007 YYXZ= -0.0009 ZZXY= 0.0020 N-N= 2.251615489264D+02 E-N=-9.884263049433D+02 KE= 2.308226549422D+02 Exact polarizability: 88.549 0.005 103.039 0.000 -0.001 67.085 Approx polarizability: 62.575 0.004 77.260 0.000 0.000 48.350 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -807.1461 -0.0006 0.0003 0.0006 89.1607 97.4437 Low frequencies --- 136.3447 223.8296 326.7271 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 9.0204821 3.0469578 0.6403755 Diagonal vibrational hyperpolarizability: -0.0033050 0.0013444 -7.8105324 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -807.1460 223.8256 326.7271 Red. masses -- 8.9801 2.3779 5.4674 Frc consts -- 3.4470 0.0702 0.3439 IR Inten -- 4.8391 0.0000 0.0074 Raman Activ -- 87.0882 0.8916 153.4172 Depolar (P) -- 0.7500 0.7500 0.2036 Depolar (U) -- 0.8571 0.8571 0.3383 Atom AN X Y Z X Y Z X Y Z 1 6 0.41 0.06 0.03 0.01 -0.04 0.17 0.29 -0.01 0.00 2 6 0.00 -0.13 0.00 0.00 0.04 0.00 0.20 0.00 0.00 3 6 -0.41 0.06 -0.03 -0.01 -0.04 -0.17 0.29 0.01 0.00 4 6 0.41 0.06 -0.03 -0.01 0.04 0.17 -0.29 0.01 0.00 5 6 0.00 -0.13 0.00 0.00 -0.04 0.00 -0.20 0.00 0.00 6 6 -0.41 0.06 0.03 0.01 0.04 -0.17 -0.29 -0.01 0.00 7 1 0.06 -0.01 0.04 -0.04 0.03 0.33 0.29 -0.01 -0.01 8 1 0.00 -0.05 0.00 0.00 0.20 0.00 0.32 0.00 -0.02 9 1 0.00 -0.05 0.00 0.00 -0.20 0.00 -0.32 0.00 -0.02 10 1 0.24 0.06 0.04 0.11 0.21 -0.18 -0.11 0.00 0.00 11 1 -0.06 -0.01 0.04 -0.04 -0.03 -0.33 -0.29 -0.01 -0.01 12 1 -0.24 0.06 0.04 0.11 -0.21 0.18 0.11 0.00 0.00 13 1 -0.06 -0.01 -0.04 0.04 0.03 -0.33 0.29 0.01 -0.01 14 1 0.24 0.06 -0.04 -0.11 -0.21 -0.18 0.11 0.00 0.00 15 1 -0.24 0.06 -0.04 -0.11 0.21 0.18 -0.11 0.00 0.00 16 1 0.06 -0.01 -0.04 0.04 -0.03 0.33 -0.29 0.01 -0.01 4 5 6 A A A Frequencies -- 378.9619 463.3275 477.2175 Red. masses -- 4.5090 2.3333 2.3176 Frc consts -- 0.3815 0.2951 0.3110 IR Inten -- 0.0000 25.6039 0.4128 Raman Activ -- 53.6079 46.6784 10.6863 Depolar (P) -- 0.7500 0.7500 0.0087 Depolar (U) -- 0.8571 0.8571 0.0173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.04 -0.08 -0.01 0.09 -0.08 -0.03 0.05 2 6 0.00 0.14 0.00 0.17 0.00 -0.02 0.17 0.00 -0.11 3 6 0.21 0.16 -0.04 -0.08 0.01 0.09 -0.08 0.03 0.05 4 6 0.21 -0.16 0.04 -0.08 -0.01 -0.09 0.08 0.03 0.05 5 6 0.00 -0.14 0.00 0.17 0.00 0.02 -0.17 0.00 -0.11 6 6 -0.21 -0.16 -0.04 -0.08 0.01 -0.09 0.08 -0.03 0.05 7 1 -0.24 0.15 0.04 -0.05 0.00 0.11 0.02 0.01 0.10 8 1 0.00 0.16 0.00 0.51 0.00 -0.08 0.51 0.00 -0.17 9 1 0.00 -0.16 0.00 0.51 0.00 0.08 -0.51 0.00 -0.17 10 1 -0.22 -0.16 -0.04 -0.24 0.08 -0.10 0.20 -0.15 0.06 11 1 -0.24 -0.15 -0.04 -0.05 0.00 -0.11 -0.02 0.01 0.10 12 1 -0.22 0.16 0.04 -0.24 -0.08 0.10 -0.20 -0.15 0.06 13 1 0.24 0.15 -0.04 -0.05 0.00 0.11 0.02 -0.01 0.10 14 1 0.22 0.16 -0.04 -0.24 0.08 0.10 -0.20 0.15 0.06 15 1 0.22 -0.16 0.04 -0.24 -0.08 -0.10 0.20 0.15 0.06 16 1 0.24 -0.15 0.04 -0.05 0.00 -0.11 -0.02 -0.01 0.10 7 8 9 A A A Frequencies -- 502.5704 522.9425 853.9699 Red. masses -- 1.8489 1.9575 1.2800 Frc consts -- 0.2751 0.3154 0.5500 IR Inten -- 4.0989 0.4046 49.0021 Raman Activ -- 1.5544 22.1175 7.5222 Depolar (P) -- 0.7500 0.1737 0.7500 Depolar (U) -- 0.8571 0.2960 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.10 -0.03 -0.04 0.10 -0.03 -0.03 0.04 0.03 2 6 0.04 0.00 0.13 0.09 0.00 0.10 0.00 -0.08 0.00 3 6 -0.02 -0.10 -0.03 -0.04 -0.10 -0.03 0.03 0.04 -0.03 4 6 -0.02 0.10 0.03 0.04 -0.10 -0.03 -0.03 0.04 -0.03 5 6 0.04 0.00 -0.13 -0.09 0.00 0.10 0.00 -0.08 0.00 6 6 -0.02 -0.10 0.03 0.04 0.10 -0.03 0.03 0.04 0.03 7 1 0.01 -0.03 -0.27 -0.02 -0.02 -0.26 -0.35 -0.04 0.00 8 1 0.15 0.00 0.10 0.24 0.00 0.07 0.00 -0.09 0.00 9 1 0.15 0.00 -0.10 -0.24 0.00 0.07 0.00 -0.09 0.00 10 1 -0.10 -0.36 0.05 0.09 0.34 -0.05 0.33 0.08 0.03 11 1 0.01 0.03 0.27 0.02 -0.02 -0.26 0.35 -0.04 0.00 12 1 -0.10 0.36 -0.05 -0.09 0.34 -0.05 -0.33 0.08 0.03 13 1 0.01 0.03 -0.27 -0.02 0.02 -0.26 0.35 -0.04 0.00 14 1 -0.10 -0.36 -0.05 -0.09 -0.34 -0.05 0.33 0.08 -0.03 15 1 -0.10 0.36 0.05 0.09 -0.34 -0.05 -0.33 0.08 -0.03 16 1 0.01 -0.03 0.27 0.02 0.02 -0.26 -0.35 -0.04 0.00 10 11 12 A A A Frequencies -- 876.2394 894.8270 915.8664 Red. masses -- 1.3303 1.3755 1.0951 Frc consts -- 0.6018 0.6489 0.5412 IR Inten -- 1.7630 76.9876 13.6110 Raman Activ -- 13.5033 20.2247 0.8122 Depolar (P) -- 0.7452 0.7500 0.7500 Depolar (U) -- 0.8540 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 -0.02 0.02 -0.03 0.02 0.01 -0.04 2 6 -0.11 0.00 0.00 0.12 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.03 0.01 -0.02 -0.02 -0.03 -0.02 0.01 0.04 4 6 0.00 0.03 0.01 -0.02 0.02 0.03 0.02 0.01 0.04 5 6 0.11 0.00 0.00 0.12 0.00 0.01 0.00 0.00 0.00 6 6 0.00 -0.03 0.01 -0.02 -0.02 0.03 -0.02 0.01 -0.04 7 1 0.37 -0.02 -0.13 -0.38 -0.01 0.06 -0.32 0.07 0.20 8 1 0.24 0.00 -0.07 -0.37 0.00 0.08 0.00 -0.07 0.00 9 1 -0.24 0.00 -0.07 -0.37 0.00 -0.08 0.00 -0.07 0.00 10 1 0.22 0.08 0.01 0.15 0.03 0.02 -0.26 -0.18 -0.02 11 1 -0.37 -0.02 -0.13 -0.38 0.01 -0.06 0.32 0.07 0.20 12 1 -0.22 0.08 0.01 0.15 -0.03 -0.02 0.26 -0.18 -0.02 13 1 0.37 0.02 -0.13 -0.38 0.01 0.06 0.32 0.07 -0.20 14 1 -0.22 -0.08 0.01 0.15 0.03 -0.02 -0.26 -0.18 0.02 15 1 0.22 -0.08 0.01 0.15 -0.03 0.02 0.26 -0.18 0.02 16 1 -0.37 0.02 -0.13 -0.38 -0.01 -0.06 -0.32 0.07 -0.20 13 14 15 A A A Frequencies -- 1002.7267 1099.7995 1112.1270 Red. masses -- 1.1790 2.1878 1.0567 Frc consts -- 0.6984 1.5592 0.7701 IR Inten -- 0.0000 3.0891 0.0000 Raman Activ -- 1.6497 32.7027 11.4788 Depolar (P) -- 0.7500 0.1919 0.7500 Depolar (U) -- 0.8571 0.3220 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.06 -0.03 -0.14 -0.01 0.01 -0.01 0.03 2 6 0.00 0.01 0.00 0.09 0.00 0.05 0.00 -0.01 0.00 3 6 0.00 0.02 0.06 -0.03 0.14 -0.01 -0.01 -0.01 -0.03 4 6 0.00 -0.02 -0.06 0.03 0.14 -0.01 -0.01 0.01 0.03 5 6 0.00 -0.01 0.00 -0.09 0.00 0.05 0.00 0.01 0.00 6 6 0.00 -0.02 0.06 0.03 -0.14 -0.01 0.01 0.01 -0.03 7 1 -0.29 0.09 0.18 0.06 -0.29 -0.28 -0.23 -0.17 -0.16 8 1 0.00 -0.11 0.00 -0.27 0.00 0.13 0.00 0.20 0.00 9 1 0.00 0.11 0.00 0.27 0.00 0.13 0.00 -0.20 0.00 10 1 0.29 0.18 0.04 -0.09 0.07 -0.03 0.21 -0.28 0.00 11 1 -0.29 -0.09 -0.18 -0.06 -0.29 -0.28 -0.23 0.17 0.16 12 1 0.29 -0.18 -0.04 0.09 0.07 -0.03 0.21 0.28 0.00 13 1 0.29 0.09 -0.18 0.06 0.29 -0.28 0.23 -0.17 0.16 14 1 -0.29 -0.18 0.04 0.09 -0.07 -0.03 -0.21 0.28 0.00 15 1 -0.29 0.18 -0.04 -0.09 -0.07 -0.03 -0.21 -0.28 0.00 16 1 0.29 -0.09 0.18 -0.06 0.29 -0.28 0.23 0.17 -0.16 16 17 18 A A A Frequencies -- 1118.9863 1137.4938 1170.5021 Red. masses -- 2.0899 1.0851 1.2243 Frc consts -- 1.5418 0.8272 0.9882 IR Inten -- 29.1721 0.1699 0.4339 Raman Activ -- 0.0002 0.0309 64.0800 Depolar (P) -- 0.7496 0.7500 0.2974 Depolar (U) -- 0.8569 0.8571 0.4585 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 0.00 0.01 -0.02 0.03 -0.04 0.04 0.01 2 6 -0.04 0.00 -0.05 0.00 0.00 0.00 0.05 0.00 -0.03 3 6 0.00 -0.15 0.00 -0.01 -0.02 -0.03 -0.04 -0.04 0.01 4 6 0.00 0.15 0.00 0.01 -0.02 -0.03 0.04 -0.04 0.01 5 6 -0.04 0.00 0.05 0.00 0.00 0.00 -0.05 0.00 -0.03 6 6 0.00 -0.15 0.00 -0.01 -0.02 0.03 0.04 0.04 0.01 7 1 0.06 0.33 0.28 -0.18 -0.17 -0.16 0.37 0.14 0.04 8 1 0.12 0.00 -0.09 0.00 0.26 0.00 -0.25 0.00 0.03 9 1 0.12 0.00 0.09 0.00 0.26 0.00 0.25 0.00 0.03 10 1 0.11 0.08 -0.03 -0.23 0.27 0.01 -0.24 -0.01 0.01 11 1 0.06 -0.33 -0.28 0.18 -0.17 -0.16 -0.37 0.14 0.04 12 1 0.11 -0.08 0.03 0.23 0.27 0.01 0.24 -0.01 0.01 13 1 0.06 -0.33 0.28 0.18 -0.17 0.16 0.37 -0.14 0.04 14 1 0.11 0.08 0.03 -0.23 0.27 -0.01 0.24 0.01 0.01 15 1 0.11 -0.08 -0.03 0.23 0.27 -0.01 -0.24 0.01 0.01 16 1 0.06 0.33 -0.28 -0.18 -0.17 0.16 -0.37 -0.14 0.04 19 20 21 A A A Frequencies -- 1185.2165 1204.2153 1216.7839 Red. masses -- 1.2095 1.1569 1.2408 Frc consts -- 1.0010 0.9885 1.0823 IR Inten -- 71.1309 0.5741 0.0000 Raman Activ -- 7.5745 8.1861 21.5061 Depolar (P) -- 0.7500 0.6807 0.7500 Depolar (U) -- 0.8571 0.8100 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.03 -0.02 -0.02 -0.02 -0.07 -0.01 0.00 2 6 -0.06 0.00 0.04 -0.04 0.00 0.05 0.00 -0.01 0.00 3 6 0.03 0.01 -0.03 -0.02 0.02 -0.02 0.07 -0.01 0.00 4 6 0.03 -0.01 0.03 0.02 0.02 -0.02 0.07 0.01 0.00 5 6 -0.06 0.00 -0.04 0.04 0.00 0.05 0.00 0.01 0.00 6 6 0.03 0.01 0.03 0.02 -0.02 -0.02 -0.07 0.01 0.00 7 1 -0.33 -0.05 0.05 -0.01 -0.01 0.02 0.32 0.05 -0.05 8 1 0.49 0.00 -0.06 0.47 0.00 -0.04 0.00 0.00 0.00 9 1 0.49 0.00 0.06 -0.47 0.00 -0.04 0.00 0.00 0.00 10 1 0.09 0.03 0.03 -0.36 -0.04 -0.03 0.37 -0.02 0.01 11 1 -0.33 0.05 -0.05 0.01 -0.01 0.02 0.32 -0.05 0.05 12 1 0.09 -0.03 -0.03 0.36 -0.04 -0.03 0.37 0.02 -0.01 13 1 -0.33 0.05 0.05 -0.01 0.01 0.02 -0.32 0.05 0.05 14 1 0.09 0.03 -0.03 0.36 0.04 -0.03 -0.37 0.02 0.01 15 1 0.09 -0.03 0.03 -0.36 0.04 -0.03 -0.37 -0.02 -0.01 16 1 -0.33 -0.05 -0.05 0.01 0.01 0.02 -0.32 -0.05 -0.05 22 23 24 A A A Frequencies -- 1230.2388 1374.9889 1391.0130 Red. masses -- 1.2358 1.5376 1.9726 Frc consts -- 1.1019 1.7128 2.2488 IR Inten -- 30.8998 12.8020 4.0705 Raman Activ -- 6.6007 14.2325 7.4853 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.00 0.02 -0.05 -0.05 0.03 0.01 0.09 2 6 -0.02 0.00 0.00 0.00 0.11 0.00 -0.04 0.00 -0.16 3 6 0.07 -0.02 0.00 -0.02 -0.05 0.05 0.03 -0.01 0.09 4 6 0.07 0.02 0.00 0.02 -0.05 0.05 0.03 0.01 -0.09 5 6 -0.02 0.00 0.00 0.00 0.11 0.00 -0.04 0.00 0.16 6 6 0.07 -0.02 0.00 -0.02 -0.05 -0.05 0.03 -0.01 -0.09 7 1 -0.15 0.02 0.07 -0.14 -0.10 -0.06 -0.16 -0.11 -0.08 8 1 -0.17 0.00 0.02 0.00 0.45 0.00 -0.03 0.00 -0.17 9 1 -0.17 0.00 -0.02 0.00 0.45 0.00 -0.03 0.00 0.17 10 1 -0.45 0.04 -0.02 0.26 -0.19 -0.04 0.08 -0.40 -0.06 11 1 -0.15 -0.02 -0.07 0.14 -0.10 -0.06 -0.16 0.11 0.08 12 1 -0.45 -0.04 0.02 -0.26 -0.19 -0.04 0.08 0.40 0.06 13 1 -0.15 -0.02 0.07 0.14 -0.10 0.06 -0.16 0.11 -0.08 14 1 -0.45 0.04 0.02 0.26 -0.19 0.04 0.08 -0.40 0.06 15 1 -0.45 -0.04 -0.02 -0.26 -0.19 0.04 0.08 0.40 -0.06 16 1 -0.15 0.02 -0.07 -0.14 -0.10 0.06 -0.16 -0.11 0.08 25 26 27 A A A Frequencies -- 1403.8652 1405.4673 1585.6695 Red. masses -- 1.7939 1.4909 1.3449 Frc consts -- 2.0831 1.7352 1.9923 IR Inten -- 0.1916 0.0000 18.5029 Raman Activ -- 22.5584 59.0637 0.9320 Depolar (P) -- 0.1045 0.7500 0.7500 Depolar (U) -- 0.1892 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.08 -0.02 -0.05 -0.06 0.02 -0.01 0.03 2 6 -0.03 0.00 -0.14 0.00 0.10 0.00 0.00 0.11 0.00 3 6 0.01 -0.01 0.08 0.02 -0.05 0.06 -0.02 -0.01 -0.03 4 6 -0.01 0.00 0.08 0.02 0.05 -0.06 0.02 -0.01 -0.03 5 6 0.03 0.00 -0.14 0.00 -0.10 0.00 0.00 0.11 0.00 6 6 -0.01 0.01 0.08 -0.02 0.05 0.06 -0.02 -0.01 0.03 7 1 -0.11 -0.11 -0.09 0.00 -0.07 -0.07 -0.09 -0.17 -0.20 8 1 -0.01 0.00 -0.16 0.00 0.61 0.00 0.00 -0.55 0.00 9 1 0.01 0.00 -0.16 0.00 -0.61 0.00 0.00 -0.55 0.00 10 1 -0.20 0.38 0.05 -0.03 0.20 0.05 0.00 -0.10 0.03 11 1 0.11 -0.11 -0.09 0.00 0.07 0.07 0.09 -0.17 -0.20 12 1 0.20 0.38 0.05 -0.04 -0.20 -0.05 0.00 -0.10 0.03 13 1 -0.11 0.11 -0.09 0.00 -0.07 0.07 0.09 -0.17 0.20 14 1 0.20 -0.38 0.05 0.03 -0.20 0.05 0.00 -0.10 -0.03 15 1 -0.20 -0.38 0.05 0.04 0.20 -0.05 0.00 -0.10 -0.03 16 1 0.11 0.11 -0.09 0.00 0.07 -0.07 -0.09 -0.17 0.20 28 29 30 A A A Frequencies -- 1605.7710 1673.7604 1675.9613 Red. masses -- 1.2337 1.2290 1.3502 Frc consts -- 1.8742 2.0286 2.2345 IR Inten -- 0.0000 1.3374 0.1826 Raman Activ -- 36.9701 8.8071 66.6895 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 -0.01 -0.06 -0.03 -0.01 0.07 0.02 2 6 0.00 0.09 0.00 0.02 0.00 0.02 0.00 -0.07 0.00 3 6 0.00 0.01 -0.03 -0.01 0.06 -0.03 0.01 0.07 -0.02 4 6 0.00 -0.01 0.03 -0.01 -0.06 0.03 -0.01 0.07 -0.02 5 6 0.00 -0.09 0.00 0.02 0.00 -0.02 0.00 -0.07 0.00 6 6 0.00 -0.01 -0.03 -0.01 0.06 0.03 0.01 0.07 0.02 7 1 -0.04 -0.19 -0.29 0.03 0.16 0.33 0.04 -0.10 -0.28 8 1 0.00 -0.36 0.00 0.00 0.00 0.03 0.00 0.20 0.00 9 1 0.00 0.36 0.00 0.00 0.00 -0.03 0.00 0.20 0.00 10 1 0.05 0.23 -0.03 -0.04 -0.32 0.06 -0.09 -0.35 0.05 11 1 -0.04 0.19 0.29 0.03 -0.16 -0.33 -0.04 -0.10 -0.28 12 1 0.05 -0.23 0.03 -0.04 0.32 -0.06 0.09 -0.35 0.05 13 1 0.04 -0.19 0.29 0.03 -0.16 0.33 -0.04 -0.10 0.28 14 1 -0.05 -0.23 -0.03 -0.04 -0.32 -0.06 -0.09 -0.35 -0.05 15 1 -0.05 0.23 0.03 -0.04 0.32 0.06 0.09 -0.35 -0.05 16 1 0.04 0.19 -0.29 0.03 0.16 -0.33 0.04 -0.10 0.28 31 32 33 A A A Frequencies -- 1683.2065 1721.3910 3160.5077 Red. masses -- 1.2122 2.1964 1.0852 Frc consts -- 2.0234 3.8345 6.3868 IR Inten -- 8.0530 0.0000 25.2790 Raman Activ -- 26.5563 82.6300 60.3260 Depolar (P) -- 0.7497 0.7500 0.7500 Depolar (U) -- 0.8569 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.03 0.01 0.10 0.03 0.00 0.01 0.00 2 6 0.02 0.00 0.02 0.00 -0.18 0.00 0.01 0.00 0.06 3 6 -0.01 0.06 -0.03 -0.01 0.10 -0.03 0.00 -0.01 0.00 4 6 0.01 0.06 -0.03 -0.01 -0.10 0.03 0.00 0.01 0.00 5 6 -0.02 0.00 0.02 0.00 0.18 0.00 0.01 0.00 -0.06 6 6 0.01 -0.06 -0.03 0.01 -0.10 -0.03 0.00 -0.01 0.00 7 1 0.02 0.16 0.33 0.01 -0.03 -0.22 0.02 -0.09 0.06 8 1 0.00 0.00 0.03 0.00 0.36 0.00 -0.12 0.00 -0.68 9 1 0.00 0.00 0.03 0.00 -0.36 0.00 -0.12 0.00 0.68 10 1 0.06 0.32 -0.06 0.02 0.32 -0.07 0.00 0.00 0.00 11 1 -0.02 0.16 0.33 0.01 0.03 0.22 0.02 0.09 -0.06 12 1 -0.06 0.32 -0.06 0.02 -0.32 0.07 0.00 0.00 0.00 13 1 0.02 -0.16 0.33 -0.01 -0.03 0.22 0.02 0.09 0.06 14 1 -0.06 -0.32 -0.06 -0.02 -0.32 -0.07 0.00 0.00 0.00 15 1 0.06 -0.32 -0.06 -0.02 0.32 0.07 0.00 0.00 0.00 16 1 -0.02 -0.16 0.33 -0.01 0.03 -0.22 0.02 -0.09 -0.06 34 35 36 A A A Frequencies -- 3163.2304 3181.9788 3185.7628 Red. masses -- 1.0853 1.0588 1.0610 Frc consts -- 6.3981 6.3161 6.3444 IR Inten -- 51.1166 0.0000 39.4758 Raman Activ -- 244.5269 66.0022 0.6107 Depolar (P) -- 0.5036 0.7500 0.7500 Depolar (U) -- 0.6699 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 2 6 -0.01 0.00 -0.06 0.00 -0.01 0.00 0.00 0.00 0.01 3 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 4 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 5 6 0.01 0.00 -0.06 0.00 0.01 0.00 0.00 0.00 -0.01 6 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 7 1 -0.02 0.10 -0.06 0.06 -0.27 0.16 -0.06 0.26 -0.16 8 1 0.12 0.00 0.67 0.00 0.00 0.00 -0.02 0.00 -0.09 9 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.09 10 1 0.00 0.00 0.01 -0.01 0.02 0.38 0.01 -0.02 -0.38 11 1 0.02 0.10 -0.06 0.06 0.27 -0.16 -0.06 -0.26 0.16 12 1 0.00 0.00 0.01 -0.01 -0.02 -0.38 0.01 0.02 0.38 13 1 -0.02 -0.10 -0.06 -0.06 -0.27 -0.16 -0.06 -0.26 -0.16 14 1 0.00 0.00 0.01 0.01 -0.02 0.38 0.01 -0.02 0.38 15 1 0.00 0.00 0.01 0.01 0.02 -0.38 0.01 0.02 -0.38 16 1 0.02 -0.10 -0.06 -0.06 0.27 0.16 -0.06 0.26 0.16 37 38 39 A A A Frequencies -- 3193.9674 3201.1638 3252.9898 Red. masses -- 1.0554 1.0607 1.1156 Frc consts -- 6.3438 6.4039 6.9553 IR Inten -- 61.2367 2.8247 0.0000 Raman Activ -- 2.0805 869.1770 63.8605 Depolar (P) -- 0.7500 0.0749 0.7500 Depolar (U) -- 0.8571 0.1393 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 0.00 0.03 0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.01 -0.03 0.01 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 0.01 -0.03 0.01 0.00 -0.03 0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.01 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 -0.07 0.30 -0.18 0.07 -0.29 0.17 -0.07 0.33 -0.18 8 1 0.00 0.00 0.00 0.02 0.00 0.12 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 0.12 0.00 0.00 0.00 10 1 0.00 0.02 0.35 0.01 -0.02 -0.35 0.00 0.03 0.32 11 1 0.07 0.30 -0.18 -0.07 -0.29 0.17 -0.07 -0.33 0.18 12 1 0.00 0.02 0.35 -0.01 -0.02 -0.35 0.00 -0.03 -0.32 13 1 0.07 0.30 0.18 0.07 0.29 0.17 0.07 0.33 0.18 14 1 0.00 0.02 -0.35 -0.01 0.02 -0.35 0.00 -0.03 0.32 15 1 0.00 0.02 -0.35 0.01 0.02 -0.35 0.00 0.03 -0.32 16 1 -0.07 0.30 0.18 -0.07 0.29 0.17 0.07 -0.33 -0.18 40 41 42 A A A Frequencies -- 3255.9850 3268.1296 3273.1743 Red. masses -- 1.1155 1.1140 1.1138 Frc consts -- 6.9676 7.0101 7.0309 IR Inten -- 2.0722 21.8434 70.1487 Raman Activ -- 86.3962 239.7530 267.3540 Depolar (P) -- 0.7500 0.7500 0.6620 Depolar (U) -- 0.8571 0.8571 0.7966 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 0.03 0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 6 0.01 -0.03 -0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 0.03 -0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 7 1 -0.07 0.32 -0.18 0.07 -0.30 0.16 -0.07 0.29 -0.16 8 1 -0.02 0.00 -0.12 0.00 0.00 0.00 -0.02 0.00 -0.10 9 1 -0.02 0.00 0.12 0.00 0.00 0.00 0.02 0.00 -0.10 10 1 0.00 0.03 0.31 0.00 0.03 0.35 0.00 -0.03 -0.36 11 1 -0.07 -0.32 0.18 -0.07 -0.30 0.16 0.07 0.29 -0.16 12 1 0.00 -0.03 -0.31 0.00 0.03 0.35 0.00 -0.03 -0.36 13 1 -0.07 -0.32 -0.18 -0.07 -0.30 -0.16 -0.07 -0.29 -0.16 14 1 0.00 0.03 -0.31 0.00 0.03 -0.35 0.00 0.03 -0.36 15 1 0.00 -0.03 0.31 0.00 0.03 -0.35 0.00 0.03 -0.36 16 1 -0.07 0.32 0.18 0.07 -0.30 -0.16 0.07 -0.29 -0.16 ------------------- - 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 -- 406.25673 505.76760 791.26203 X 1.00000 0.00007 -0.00002 Y -0.00007 1.00000 0.00001 Z 0.00002 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21320 0.17125 0.10946 Rotational constants (GHZ): 4.44237 3.56832 2.28084 1 imaginary frequencies ignored. Zero-point vibrational energy 392210.9 (Joules/Mol) 93.74066 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 322.03 470.09 545.24 666.62 686.61 (Kelvin) 723.09 752.40 1228.67 1260.71 1287.45 1317.73 1442.70 1582.36 1600.10 1609.97 1636.60 1684.09 1705.26 1732.60 1750.68 1770.04 1978.30 2001.35 2019.85 2022.15 2281.42 2310.34 2408.16 2411.33 2421.76 2476.69 4547.26 4551.18 4578.15 4583.60 4595.40 4605.75 4680.32 4684.63 4702.10 4709.36 Zero-point correction= 0.149385 (Hartree/Particle) Thermal correction to Energy= 0.154873 Thermal correction to Enthalpy= 0.155817 Thermal correction to Gibbs Free Energy= 0.120690 Sum of electronic and zero-point Energies= -231.453407 Sum of electronic and thermal Energies= -231.447919 Sum of electronic and thermal Enthalpies= -231.446975 Sum of electronic and thermal Free Energies= -231.482102 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.184 21.217 73.932 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 95.407 15.255 8.214 Vibration 1 0.649 1.805 1.928 Vibration 2 0.710 1.622 1.276 Vibration 3 0.749 1.515 1.043 Vibration 4 0.821 1.331 0.756 Vibration 5 0.834 1.301 0.718 Vibration 6 0.858 1.244 0.652 Vibration 7 0.878 1.199 0.603 Q Log10(Q) Ln(Q) Total Bot 0.306604D-55 -55.513422 -127.824377 Total V=0 0.158081D+14 13.198881 30.391546 Vib (Bot) 0.726773D-68 -68.138602 -156.894928 Vib (Bot) 1 0.882313D+00 -0.054377 -0.125209 Vib (Bot) 2 0.573019D+00 -0.241831 -0.556836 Vib (Bot) 3 0.477454D+00 -0.321069 -0.739288 Vib (Bot) 4 0.366089D+00 -0.436413 -1.004878 Vib (Bot) 5 0.351297D+00 -0.454325 -1.046123 Vib (Bot) 6 0.326278D+00 -0.486412 -1.120005 Vib (Bot) 7 0.307831D+00 -0.511688 -1.178204 Vib (V=0) 0.374715D+01 0.573701 1.320995 Vib (V=0) 1 0.151414D+01 0.180165 0.414846 Vib (V=0) 2 0.126049D+01 0.100541 0.231504 Vib (V=0) 3 0.119135D+01 0.076039 0.175085 Vib (V=0) 4 0.111969D+01 0.049100 0.113056 Vib (V=0) 5 0.111107D+01 0.045742 0.105326 Vib (V=0) 6 0.109704D+01 0.040223 0.092616 Vib (V=0) 7 0.108716D+01 0.036295 0.083571 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144339D+06 5.159382 11.879917 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001350432 -0.001546156 -0.002094810 2 6 -0.009758314 -0.000013643 0.003161936 3 6 0.001348781 0.001552536 -0.002096798 4 6 -0.001350100 0.001545249 -0.002094795 5 6 0.009757780 0.000013021 0.003162746 6 6 -0.001348471 -0.001550724 -0.002096723 7 1 -0.003329584 -0.008257508 -0.003606718 8 1 -0.001103156 -0.000001528 -0.009955674 9 1 0.001103446 0.000001807 -0.009955454 10 1 0.001232288 -0.001171897 0.009099440 11 1 0.003352882 -0.008246825 -0.003608782 12 1 -0.001225145 -0.001170776 0.009100426 13 1 -0.003352868 0.008246646 -0.003608323 14 1 -0.001232262 0.001171306 0.009099770 15 1 0.001224307 0.001170765 0.009100228 16 1 0.003329985 0.008257727 -0.003606471 ------------------------------------------------------------------- Cartesian Forces: Max 0.009955674 RMS 0.004910490 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 --- -0.27552 0.00436 0.01368 0.01581 0.01847 Eigenvalues --- 0.01885 0.02128 0.02252 0.03233 0.03819 Eigenvalues --- 0.04451 0.04490 0.04659 0.06095 0.06476 Eigenvalues --- 0.08756 0.08815 0.09600 0.10105 0.10666 Eigenvalues --- 0.11989 0.16945 0.17519 0.18523 0.18596 Eigenvalues --- 0.18656 0.25096 0.25668 0.30562 0.33231 Eigenvalues --- 0.43111 0.50904 0.63564 0.65727 0.82119 Eigenvalues --- 0.95420 0.96048 0.97682 1.04627 1.16749 Eigenvalues --- 1.17774 1.30625 Eigenvalue 1 is -2.76D-01 should be greater than 0.000000 Eigenvector: X4 X1 X6 X3 Y2 1 0.47911 0.47911 -0.47893 -0.47893 0.14352 Y5 Y3 Y6 Y1 Y4 1 0.14352 -0.07227 -0.07227 -0.07099 -0.07099 Quadratic step=3.950D-01 exceeds max=3.000D-01 adjusted using Lamda=-6.587D-03. Angle between NR and scaled steps= 6.81 degrees. Angle between quadratic step and forces= 56.05 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 -0.000456 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.08126 0.00135 0.00000 -0.06092 -0.06092 2.02034 Y1 2.30845 -0.00155 0.00000 -0.02254 -0.02253 2.28592 Z1 -0.33385 -0.00209 0.00000 -0.00188 -0.00233 -0.33619 X2 2.69911 -0.00976 0.00000 -0.07055 -0.07055 2.62855 Y2 0.00368 -0.00001 0.00000 -0.00009 -0.00009 0.00360 Z2 0.77884 0.00316 0.00000 0.00130 0.00085 0.77968 X3 2.08755 0.00135 0.00000 -0.06100 -0.06100 2.02655 Y3 -2.30291 0.00155 0.00000 0.02242 0.02242 -2.28049 Z3 -0.33356 -0.00210 0.00000 -0.00194 -0.00240 -0.33596 X4 -2.08126 -0.00135 0.00000 0.06092 0.06092 -2.02034 Y4 -2.30843 0.00155 0.00000 0.02254 0.02253 -2.28589 Z4 -0.33400 -0.00209 0.00000 -0.00188 -0.00233 -0.33633 X5 -2.69915 0.00976 0.00000 0.07055 0.07055 -2.62860 Y5 -0.00369 0.00001 0.00000 0.00009 0.00009 -0.00360 Z5 0.77873 0.00316 0.00000 0.00131 0.00085 0.77959 X6 -2.08756 -0.00135 0.00000 0.06100 0.06100 -2.02656 Y6 2.30294 -0.00155 0.00000 -0.02242 -0.02242 2.28051 Z6 -0.33357 -0.00210 0.00000 -0.00194 -0.00240 -0.33596 X7 2.50439 -0.00333 0.00000 -0.08777 -0.08777 2.41662 Y7 4.06073 -0.00826 0.00000 -0.04215 -0.04215 4.01858 Z7 0.65092 -0.00361 0.00000 -0.00566 -0.00612 0.64480 X8 3.05151 -0.00110 0.00000 -0.07021 -0.07021 2.98130 Y8 0.00429 0.00000 0.00000 -0.00011 -0.00011 0.00418 Z8 2.81042 -0.00996 0.00000 -0.02643 -0.02689 2.78353 X9 -3.05163 0.00110 0.00000 0.07021 0.07021 -2.98142 Y9 -0.00436 0.00000 0.00000 0.00011 0.00011 -0.00425 Z9 2.81031 -0.00996 0.00000 -0.02643 -0.02688 2.78342 X10 -2.10623 0.00123 0.00000 0.04637 0.04637 -2.05986 Y10 2.45453 -0.00117 0.00000 -0.02898 -0.02898 2.42555 Z10 -2.38172 0.00910 0.00000 0.02199 0.02154 -2.36018 X11 -2.51536 0.00335 0.00000 0.08791 0.08791 -2.42745 Y11 4.05386 -0.00825 0.00000 -0.04192 -0.04192 4.01194 Z11 0.65160 -0.00361 0.00000 -0.00580 -0.00626 0.64535 X12 2.09929 -0.00123 0.00000 -0.04618 -0.04618 2.05311 Y12 2.45964 -0.00117 0.00000 -0.02896 -0.02896 2.43067 Z12 -2.38204 0.00910 0.00000 0.02206 0.02161 -2.36043 X13 2.51532 -0.00335 0.00000 -0.08792 -0.08791 2.42741 Y13 -4.05387 0.00825 0.00000 0.04192 0.04192 -4.01194 Z13 0.65156 -0.00361 0.00000 -0.00580 -0.00625 0.64531 X14 2.10629 -0.00123 0.00000 -0.04636 -0.04636 2.05993 Y14 -2.45443 0.00117 0.00000 0.02898 0.02898 -2.42546 Z14 -2.38171 0.00910 0.00000 0.02199 0.02154 -2.36018 X15 -2.09921 0.00122 0.00000 0.04617 0.04617 -2.05304 Y15 -2.45956 0.00117 0.00000 0.02897 0.02897 -2.43059 Z15 -2.38219 0.00910 0.00000 0.02206 0.02161 -2.36058 X16 -2.50444 0.00333 0.00000 0.08777 0.08777 -2.41666 Y16 -4.06074 0.00826 0.00000 0.04215 0.04215 -4.01859 Z16 0.65071 -0.00361 0.00000 -0.00566 -0.00612 0.64459 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 25 15:21:12 2013.