Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1884. 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 13-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\ag3611\Desktop\Aromaticity Comp\Pyridinium_FREQ_631G_SYMM. chk Default route: MaxDisk=10GB ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Pyridinium_OPT_SYMM ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 1.2117 -0.71675 C 0. 0. -1.41555 C 0. -1.2117 -0.71675 C 0. -1.1902 0.66695 C 0. 1.1902 0.66695 H 0. 2.16363 -1.23427 H 0. 0. -2.50076 H 0. -2.16363 -1.23427 H 0. -2.07948 1.28548 H 0. 0. 2.32596 H 0. 2.07948 1.28548 N 0. 0. 1.30904 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 0.000000 1.211696 -0.716745 2 6 0 0.000000 0.000000 -1.415546 3 6 0 0.000000 -1.211696 -0.716745 4 6 0 0.000000 -1.190200 0.666945 5 6 0 0.000000 1.190200 0.666945 6 1 0 0.000000 2.163632 -1.234269 7 1 0 0.000000 0.000000 -2.500755 8 1 0 0.000000 -2.163632 -1.234269 9 1 0 0.000000 -2.079482 1.285476 10 1 0 0.000000 0.000000 2.325957 11 1 0 0.000000 2.079482 1.285476 12 7 0 0.000000 0.000000 1.309037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398760 0.000000 3 C 2.423392 1.398760 0.000000 4 C 2.771949 2.398613 1.383857 0.000000 5 C 1.383857 2.398613 2.771949 2.380400 0.000000 6 H 1.083519 2.171213 3.414772 3.855231 2.135927 7 H 2.156594 1.085209 2.156594 3.383918 3.383918 8 H 3.414772 2.171213 1.083519 2.135927 3.855231 9 H 3.852368 3.408778 2.182187 1.083237 3.327672 10 H 3.275094 3.741503 3.275094 2.041788 2.041788 11 H 2.182187 3.408778 3.852368 3.327672 1.083237 12 N 2.360508 2.724583 2.360508 1.352353 1.352353 6 7 8 9 10 6 H 0.000000 7 H 2.507048 0.000000 8 H 4.327264 2.507048 0.000000 9 H 4.934889 4.319698 2.521150 0.000000 10 H 4.166115 4.826712 4.166115 2.325263 0.000000 11 H 2.521150 4.319698 4.934889 4.158964 2.325263 12 N 3.339118 3.809792 3.339118 2.079615 1.016920 11 12 11 H 0.000000 12 N 2.079615 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.211696 -0.716745 2 6 0 0.000000 0.000000 -1.415546 3 6 0 0.000000 -1.211696 -0.716745 4 6 0 0.000000 -1.190200 0.666945 5 6 0 0.000000 1.190200 0.666945 6 1 0 0.000000 2.163632 -1.234269 7 1 0 0.000000 0.000000 -2.500755 8 1 0 0.000000 -2.163632 -1.234269 9 1 0 0.000000 -2.079482 1.285476 10 1 0 0.000000 0.000000 2.325957 11 1 0 0.000000 2.079482 1.285476 12 7 0 0.000000 0.000000 1.309037 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7832397 5.6655550 2.8618963 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9896589542 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 120 RedAO= T EigKep= 9.11D-04 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. 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) = -248.668073960 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 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=33413401. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.70D-15 3.70D-09 XBig12= 8.12D+01 6.78D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.70D-15 3.70D-09 XBig12= 1.66D+01 1.28D+00. 27 vectors produced by pass 2 Test12= 7.70D-15 3.70D-09 XBig12= 1.16D-01 6.87D-02. 27 vectors produced by pass 3 Test12= 7.70D-15 3.70D-09 XBig12= 3.70D-04 3.75D-03. 27 vectors produced by pass 4 Test12= 7.70D-15 3.70D-09 XBig12= 6.96D-07 1.18D-04. 24 vectors produced by pass 5 Test12= 7.70D-15 3.70D-09 XBig12= 5.78D-10 3.48D-06. 5 vectors produced by pass 6 Test12= 7.70D-15 3.70D-09 XBig12= 4.02D-13 1.18D-07. 1 vectors produced by pass 7 Test12= 7.70D-15 3.70D-09 XBig12= 3.36D-16 4.11D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 165 with 27 vectors. Isotropic polarizability for W= 0.000000 49.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.63690 -10.45806 -10.45805 -10.41808 -10.40823 Alpha occ. eigenvalues -- -10.40821 -1.21402 -1.02630 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79011 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65084 -0.64064 -0.57741 -0.57432 -0.50847 Alpha occ. eigenvalues -- -0.47885 Alpha virt. eigenvalues -- -0.25840 -0.22034 -0.12817 -0.07317 -0.05982 Alpha virt. eigenvalues -- -0.04343 -0.03530 -0.00495 0.01202 0.06134 Alpha virt. eigenvalues -- 0.08176 0.09928 0.10519 0.22787 0.25359 Alpha virt. eigenvalues -- 0.31050 0.32158 0.34488 0.36223 0.38381 Alpha virt. eigenvalues -- 0.38784 0.39753 0.40259 0.41020 0.43119 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60565 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63204 0.64882 0.70355 0.71890 Alpha virt. eigenvalues -- 0.76126 0.78772 0.86487 0.90184 0.94545 Alpha virt. eigenvalues -- 0.96118 1.01904 1.05306 1.05611 1.17129 Alpha virt. eigenvalues -- 1.17287 1.19577 1.19722 1.22931 1.27449 Alpha virt. eigenvalues -- 1.49187 1.52415 1.55292 1.67952 1.68151 Alpha virt. eigenvalues -- 1.74586 1.75805 1.76372 1.76526 1.77669 Alpha virt. eigenvalues -- 1.81694 1.87605 1.91155 2.06880 2.08228 Alpha virt. eigenvalues -- 2.13627 2.15861 2.16482 2.19605 2.20169 Alpha virt. eigenvalues -- 2.20806 2.22534 2.22918 2.26427 2.26484 Alpha virt. eigenvalues -- 2.27927 2.36168 2.39381 2.39826 2.45312 Alpha virt. eigenvalues -- 2.57583 2.60423 2.61725 2.83166 2.85817 Alpha virt. eigenvalues -- 2.90802 3.03108 3.03179 3.04326 3.17194 Alpha virt. eigenvalues -- 3.28350 3.32200 3.75444 3.86418 3.94837 Alpha virt. eigenvalues -- 3.98243 4.13670 4.22308 4.57603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.781383 0.514067 -0.018871 -0.035857 0.544348 0.384673 2 C 0.514067 4.757827 0.514067 -0.034410 -0.034410 -0.026767 3 C -0.018871 0.514067 4.781383 0.544348 -0.035857 0.003882 4 C -0.035857 -0.034410 0.544348 4.712274 -0.053548 0.000292 5 C 0.544348 -0.034410 -0.035857 -0.053548 4.712274 -0.034469 6 H 0.384673 -0.026767 0.003882 0.000292 -0.034469 0.487338 7 H -0.034063 0.381154 -0.034063 0.004484 0.004484 -0.004563 8 H 0.003882 -0.026767 0.384673 -0.034469 0.000292 -0.000109 9 H 0.000146 0.003233 -0.024923 0.382043 0.003085 0.000009 10 H 0.003910 -0.000052 0.003910 -0.027776 -0.027776 -0.000105 11 H -0.024923 0.003233 0.000146 0.003085 0.382043 -0.003081 12 N -0.013239 -0.042671 -0.013239 0.360882 0.360882 0.003386 7 8 9 10 11 12 1 C -0.034063 0.003882 0.000146 0.003910 -0.024923 -0.013239 2 C 0.381154 -0.026767 0.003233 -0.000052 0.003233 -0.042671 3 C -0.034063 0.384673 -0.024923 0.003910 0.000146 -0.013239 4 C 0.004484 -0.034469 0.382043 -0.027776 0.003085 0.360882 5 C 0.004484 0.000292 0.003085 -0.027776 0.382043 0.360882 6 H -0.004563 -0.000109 0.000009 -0.000105 -0.003081 0.003386 7 H 0.496699 -0.004563 -0.000107 0.000013 -0.000107 -0.000012 8 H -0.004563 0.487338 -0.003081 -0.000105 0.000009 0.003386 9 H -0.000107 -0.003081 0.473717 -0.004808 -0.000135 -0.040610 10 H 0.000013 -0.000105 -0.004808 0.358384 -0.004808 0.357163 11 H -0.000107 0.000009 -0.000135 -0.004808 0.473717 -0.040610 12 N -0.000012 0.003386 -0.040610 0.357163 -0.040610 6.537149 Mulliken charges: 1 1 C -0.105455 2 C -0.008504 3 C -0.105455 4 C 0.178651 5 C 0.178651 6 H 0.189514 7 H 0.190643 8 H 0.189514 9 H 0.211429 10 H 0.342050 11 H 0.211429 12 N -0.472468 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084059 2 C 0.182139 3 C 0.084059 4 C 0.390080 5 C 0.390080 12 N -0.130418 APT charges: 1 1 C -0.103754 2 C 0.203296 3 C -0.103754 4 C 0.165063 5 C 0.165063 6 H 0.112744 7 H 0.103554 8 H 0.112744 9 H 0.123613 10 H 0.299564 11 H 0.123613 12 N -0.201747 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008990 2 C 0.306851 3 C 0.008990 4 C 0.288675 5 C 0.288675 12 N 0.097817 Electronic spatial extent (au): = 433.1640 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8727 Tot= 1.8727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4045 YY= -20.5250 ZZ= -16.7624 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1738 YY= 3.7056 ZZ= 7.4682 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 13.2131 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7584 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.8393 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.0054 YYYY= -204.3897 ZZZZ= -173.6005 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.7599 XXZZ= -51.4853 YYZZ= -64.6981 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.159896589542D+02 E-N=-9.985025694630D+02 KE= 2.461911818113D+02 Symmetry A1 KE= 1.602107907091D+02 Symmetry A2 KE= 2.340148091517D+00 Symmetry B1 KE= 5.025404280510D+00 Symmetry B2 KE= 7.861483873018D+01 Exact polarizability: 20.226 0.000 64.529 0.000 0.000 62.430 Approx polarizability: 30.181 0.000 108.852 0.000 0.000 107.315 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 --- -7.0973 -0.0008 -0.0006 -0.0005 17.2679 18.3609 Low frequencies --- 392.4449 404.0598 620.4694 Diagonal vibrational polarizability: 9.8333378 1.2922594 1.1322972 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B1 A2 A1 Frequencies -- 392.4448 404.0598 620.4694 Red. masses -- 2.9475 2.7453 6.2544 Frc consts -- 0.2675 0.2641 1.4186 IR Inten -- 0.9647 0.0000 0.0144 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.00 0.20 0.00 0.00 0.00 0.23 0.03 2 6 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.39 3 6 -0.14 0.00 0.00 -0.20 0.00 0.00 0.00 -0.23 0.03 4 6 -0.11 0.00 0.00 0.19 0.00 0.00 0.00 -0.20 -0.03 5 6 -0.11 0.00 0.00 -0.19 0.00 0.00 0.00 0.20 -0.03 6 1 -0.29 0.00 0.00 0.40 0.00 0.00 0.00 0.08 -0.25 7 1 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.39 8 1 -0.29 0.00 0.00 -0.40 0.00 0.00 0.00 -0.08 -0.25 9 1 -0.20 0.00 0.00 0.51 0.00 0.00 0.00 -0.01 0.25 10 1 0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.35 11 1 -0.20 0.00 0.00 -0.51 0.00 0.00 0.00 0.01 0.25 12 7 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 4 5 6 B2 B1 B1 Frequencies -- 645.2588 676.9175 747.7748 Red. masses -- 6.2039 1.7605 1.5796 Frc consts -- 1.5219 0.4753 0.5204 IR Inten -- 0.2820 89.0902 82.2701 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.23 -0.23 -0.11 0.00 0.00 -0.06 0.00 0.00 2 6 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 0.00 3 6 0.00 0.23 0.23 -0.11 0.00 0.00 -0.06 0.00 0.00 4 6 0.00 -0.23 0.22 0.08 0.00 0.00 0.12 0.00 0.00 5 6 0.00 -0.23 -0.22 0.08 0.00 0.00 0.12 0.00 0.00 6 1 0.00 0.34 -0.05 0.16 0.00 0.00 -0.51 0.00 0.00 7 1 0.00 -0.22 0.00 0.49 0.00 0.00 -0.17 0.00 0.00 8 1 0.00 0.34 0.05 0.16 0.00 0.00 -0.51 0.00 0.00 9 1 0.00 -0.30 0.13 0.54 0.00 0.00 -0.16 0.00 0.00 10 1 0.00 0.19 0.00 0.26 0.00 0.00 -0.59 0.00 0.00 11 1 0.00 -0.30 -0.13 0.54 0.00 0.00 -0.16 0.00 0.00 12 7 0.00 -0.15 0.00 -0.15 0.00 0.00 -0.06 0.00 0.00 7 8 9 B1 A2 B1 Frequencies -- 855.0877 882.3188 991.9201 Red. masses -- 1.2250 1.2600 1.2774 Frc consts -- 0.5277 0.5779 0.7405 IR Inten -- 11.4051 0.0000 1.5946 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 2 6 0.05 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 3 6 0.05 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 4 6 0.00 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 5 6 0.00 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 6 1 -0.33 0.00 0.00 -0.46 0.00 0.00 -0.19 0.00 0.00 7 1 -0.39 0.00 0.00 0.00 0.00 0.00 -0.34 0.00 0.00 8 1 -0.33 0.00 0.00 0.46 0.00 0.00 -0.19 0.00 0.00 9 1 0.00 0.00 0.00 0.53 0.00 0.00 0.58 0.00 0.00 10 1 0.78 0.00 0.00 0.00 0.00 0.00 -0.33 0.00 0.00 11 1 0.00 0.00 0.00 -0.53 0.00 0.00 0.58 0.00 0.00 12 7 -0.10 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 10 11 12 A2 A1 A1 Frequencies -- 1005.3131 1022.5174 1047.9002 Red. masses -- 1.3867 6.1923 4.2493 Frc consts -- 0.8257 3.8146 2.7492 IR Inten -- 0.0000 3.6244 0.4342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.00 0.00 0.32 -0.18 0.00 0.01 -0.06 2 6 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 0.35 3 6 0.10 0.00 0.00 0.00 -0.32 -0.18 0.00 -0.01 -0.06 4 6 -0.08 0.00 0.00 0.00 -0.13 0.03 0.00 0.19 -0.17 5 6 0.08 0.00 0.00 0.00 0.13 0.03 0.00 -0.19 -0.17 6 1 0.55 0.00 0.00 0.00 0.32 -0.24 0.00 -0.10 -0.24 7 1 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 0.37 8 1 -0.55 0.00 0.00 0.00 -0.32 -0.24 0.00 0.10 -0.24 9 1 0.43 0.00 0.00 0.00 -0.19 -0.01 0.00 0.02 -0.45 10 1 0.00 0.00 0.00 0.00 0.00 0.39 0.00 0.00 0.17 11 1 -0.43 0.00 0.00 0.00 0.19 -0.01 0.00 -0.02 -0.45 12 7 0.00 0.00 0.00 0.00 0.00 0.36 0.00 0.00 0.16 13 14 15 B1 A1 B2 Frequencies -- 1052.1964 1082.4854 1087.2371 Red. masses -- 1.3591 1.9459 1.7360 Frc consts -- 0.8865 1.3434 1.2091 IR Inten -- 0.3978 2.7484 4.2351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.00 0.12 0.02 0.00 0.08 -0.07 2 6 0.14 0.00 0.00 0.00 0.00 -0.04 0.00 -0.10 0.00 3 6 -0.08 0.00 0.00 0.00 -0.12 0.02 0.00 0.08 0.07 4 6 0.01 0.00 0.00 0.00 0.15 -0.02 0.00 0.08 -0.08 5 6 0.01 0.00 0.00 0.00 -0.15 -0.02 0.00 0.08 0.08 6 1 0.44 0.00 0.00 0.00 0.37 0.45 0.00 -0.04 -0.31 7 1 -0.75 0.00 0.00 0.00 0.00 -0.05 0.00 -0.57 0.00 8 1 0.44 0.00 0.00 0.00 -0.37 0.45 0.00 -0.04 0.31 9 1 -0.10 0.00 0.00 0.00 0.30 0.17 0.00 -0.10 -0.35 10 1 0.04 0.00 0.00 0.00 0.00 -0.06 0.00 -0.38 0.00 11 1 -0.10 0.00 0.00 0.00 -0.30 0.17 0.00 -0.10 0.35 12 7 0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.09 0.00 16 17 18 B2 A1 B2 Frequencies -- 1199.6248 1228.8829 1299.9129 Red. masses -- 1.0922 1.1871 1.3894 Frc consts -- 0.9261 1.0563 1.3833 IR Inten -- 2.7147 1.7905 3.1491 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.04 0.00 0.00 -0.05 0.00 -0.02 -0.02 2 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 -0.02 0.04 0.00 0.00 -0.05 0.00 -0.02 0.02 4 6 0.00 -0.01 -0.01 0.00 0.06 0.05 0.00 -0.06 -0.05 5 6 0.00 -0.01 0.01 0.00 -0.06 0.05 0.00 -0.06 0.05 6 1 0.00 -0.25 -0.45 0.00 -0.19 -0.40 0.00 0.01 0.04 7 1 0.00 0.65 0.00 0.00 0.00 0.00 0.00 -0.19 0.00 8 1 0.00 -0.25 0.45 0.00 0.19 -0.40 0.00 0.01 -0.04 9 1 0.00 -0.08 -0.12 0.00 0.33 0.43 0.00 -0.30 -0.40 10 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.65 0.00 11 1 0.00 -0.08 0.12 0.00 -0.33 0.43 0.00 -0.30 0.40 12 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.13 0.00 19 20 21 B2 B2 A1 Frequencies -- 1374.2057 1415.9788 1523.8797 Red. masses -- 2.6547 1.4786 1.9720 Frc consts -- 2.9538 1.7467 2.6981 IR Inten -- 10.6829 3.0951 21.1807 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.10 0.00 -0.05 -0.13 0.00 0.10 0.11 2 6 0.00 -0.19 0.00 0.00 -0.02 0.00 0.00 0.00 -0.10 3 6 0.00 0.05 -0.10 0.00 -0.05 0.13 0.00 -0.10 0.11 4 6 0.00 0.10 0.17 0.00 0.02 -0.02 0.00 0.10 0.07 5 6 0.00 0.10 -0.17 0.00 0.02 0.02 0.00 -0.10 0.07 6 1 0.00 0.07 0.15 0.00 0.23 0.39 0.00 -0.19 -0.44 7 1 0.00 0.44 0.00 0.00 0.45 0.00 0.00 0.00 -0.12 8 1 0.00 0.07 -0.15 0.00 0.23 -0.39 0.00 0.19 -0.44 9 1 0.00 -0.31 -0.40 0.00 -0.10 -0.21 0.00 -0.22 -0.41 10 1 0.00 0.31 0.00 0.00 -0.50 0.00 0.00 0.00 -0.08 11 1 0.00 -0.31 0.40 0.00 -0.10 0.21 0.00 0.22 -0.41 12 7 0.00 -0.11 0.00 0.00 0.05 0.00 0.00 0.00 -0.07 22 23 24 B2 B2 A1 Frequencies -- 1580.2728 1656.6960 1676.8258 Red. masses -- 2.0689 3.4751 4.7965 Frc consts -- 3.0441 5.6195 7.9460 IR Inten -- 48.0157 31.7618 33.7083 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.06 0.00 -0.13 -0.10 0.00 0.05 0.26 2 6 0.00 0.20 0.00 0.00 0.22 0.00 0.00 0.00 -0.12 3 6 0.00 -0.08 -0.06 0.00 -0.13 0.10 0.00 -0.05 0.26 4 6 0.00 0.02 0.13 0.00 0.14 -0.01 0.00 -0.09 -0.28 5 6 0.00 0.02 -0.13 0.00 0.14 0.01 0.00 0.09 -0.28 6 1 0.00 -0.16 -0.04 0.00 0.02 0.20 0.00 -0.22 -0.19 7 1 0.00 -0.48 0.00 0.00 -0.23 0.00 0.00 0.00 -0.15 8 1 0.00 -0.16 0.04 0.00 0.02 -0.20 0.00 0.22 -0.19 9 1 0.00 -0.26 -0.25 0.00 0.13 -0.07 0.00 0.35 0.32 10 1 0.00 -0.60 0.00 0.00 0.78 0.00 0.00 0.00 0.14 11 1 0.00 -0.26 0.25 0.00 0.13 0.07 0.00 -0.35 0.32 12 7 0.00 0.06 0.00 0.00 -0.26 0.00 0.00 0.00 0.13 25 26 27 A1 B2 A1 Frequencies -- 3224.5451 3241.0855 3242.5879 Red. masses -- 1.0920 1.0918 1.0949 Frc consts -- 6.6895 6.7573 6.7830 IR Inten -- 0.2839 0.7520 10.9604 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 -0.04 0.02 2 6 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.03 3 6 0.00 0.02 0.01 0.00 -0.05 -0.03 0.00 0.04 0.02 4 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 -0.03 0.02 5 6 0.00 0.00 0.00 0.00 0.02 0.02 0.00 0.03 0.02 6 1 0.00 0.21 -0.12 0.00 0.55 -0.30 0.00 0.49 -0.26 7 1 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 -0.33 8 1 0.00 -0.21 -0.12 0.00 0.55 0.30 0.00 -0.49 -0.26 9 1 0.00 0.05 -0.03 0.00 -0.27 0.19 0.00 0.30 -0.21 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 1 0.00 -0.05 -0.03 0.00 -0.27 -0.19 0.00 -0.30 -0.21 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 B2 A1 A1 Frequencies -- 3252.8527 3254.2513 3568.7469 Red. masses -- 1.0983 1.1007 1.0806 Frc consts -- 6.8471 6.8677 8.1086 IR Inten -- 20.5007 0.2772 158.4305 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.00 0.03 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 -0.02 -0.02 0.00 -0.03 -0.02 0.00 0.00 0.00 4 6 0.00 -0.04 0.03 0.00 -0.04 0.03 0.00 0.00 0.00 5 6 0.00 -0.04 -0.03 0.00 0.04 0.03 0.00 0.00 0.00 6 1 0.00 0.29 -0.16 0.00 -0.31 0.17 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.00 8 1 0.00 0.29 0.16 0.00 0.31 0.17 0.00 0.00 0.00 9 1 0.00 0.51 -0.36 0.00 0.49 -0.34 0.00 -0.01 0.01 10 1 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 1.00 11 1 0.00 0.51 0.36 0.00 -0.49 -0.34 0.00 0.01 0.01 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Molecular mass: 80.05002 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 312.06405 318.54623 630.61028 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.27755 0.27190 0.13735 Rotational constants (GHZ): 5.78324 5.66556 2.86190 Zero-point vibrational energy 270680.5 (Joules/Mol) 64.69420 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 564.64 581.35 892.72 928.38 973.93 (Kelvin) 1075.88 1230.28 1269.46 1427.15 1446.42 1471.17 1507.69 1513.87 1557.45 1564.29 1725.99 1768.09 1870.28 1977.17 2037.28 2192.52 2273.66 2383.61 2412.58 4639.40 4663.19 4665.35 4680.12 4682.14 5134.62 Zero-point correction= 0.103097 (Hartree/Particle) Thermal correction to Energy= 0.107469 Thermal correction to Enthalpy= 0.108413 Thermal correction to Gibbs Free Energy= 0.076251 Sum of electronic and zero-point Energies= -248.564977 Sum of electronic and thermal Energies= -248.560605 Sum of electronic and thermal Enthalpies= -248.559661 Sum of electronic and thermal Free Energies= -248.591822 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.438 16.851 67.689 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 24.264 Vibrational 65.660 10.890 4.370 Vibration 1 0.760 1.486 0.991 Vibration 2 0.769 1.461 0.948 Vibration 3 0.981 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.844949D-35 -35.073169 -80.758957 Total V=0 0.222818D+13 12.347951 28.432207 Vib (Bot) 0.669774D-47 -47.174072 -108.622315 Vib (Bot) 1 0.456667D+00 -0.340401 -0.783802 Vib (Bot) 2 0.439799D+00 -0.356746 -0.821437 Vib (Bot) 3 0.235577D+00 -0.627867 -1.445717 Vib (V=0) 0.176623D+01 0.247048 0.568849 Vib (V=0) 1 0.117716D+01 0.070835 0.163104 Vib (V=0) 2 0.116590D+01 0.066661 0.153494 Vib (V=0) 3 0.105272D+01 0.022312 0.051375 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281512D+08 7.449497 17.153102 Rotational 0.448131D+05 4.651405 10.710256 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000014180 0.000063302 2 6 0.000000000 0.000000000 0.000013690 3 6 0.000000000 0.000014180 0.000063302 4 6 0.000000000 -0.000023004 -0.000080619 5 6 0.000000000 0.000023004 -0.000080619 6 1 0.000000000 -0.000012244 -0.000053264 7 1 0.000000000 0.000000000 -0.000024042 8 1 0.000000000 0.000012244 -0.000053264 9 1 0.000000000 0.000009682 0.000019804 10 1 0.000000000 0.000000000 -0.000042301 11 1 0.000000000 -0.000009682 0.000019804 12 7 0.000000000 0.000000000 0.000154209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154209 RMS 0.000039354 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 --- 0.01369 0.01379 0.02980 0.03192 0.05234 Eigenvalues --- 0.05351 0.06184 0.06611 0.07118 0.08045 Eigenvalues --- 0.08075 0.10768 0.10905 0.18494 0.20078 Eigenvalues --- 0.20325 0.20644 0.20794 0.29588 0.40334 Eigenvalues --- 0.42032 0.71179 0.72459 0.87006 1.04834 Eigenvalues --- 1.09451 1.18861 1.19087 1.33699 1.38344 Angle between quadratic step and forces= 63.56 degrees. ClnCor: largest displacement from symmetrization is 4.08D-12 for atom 7. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.52D-28 for atom 7. TrRot= 0.000000 0.000000 0.000047 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 2.28977 -0.00001 0.00000 -0.00002 -0.00002 2.28975 Z1 -1.35445 0.00006 0.00000 0.00005 0.00010 -1.35435 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -2.67499 0.00001 0.00000 0.00011 0.00015 -2.67484 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -2.28977 0.00001 0.00000 0.00002 0.00002 -2.28975 Z3 -1.35445 0.00006 0.00000 0.00005 0.00010 -1.35435 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -2.24915 -0.00002 0.00000 -0.00005 -0.00005 -2.24920 Z4 1.26034 -0.00008 0.00000 -0.00001 0.00004 1.26038 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 2.24915 0.00002 0.00000 0.00005 0.00005 2.24920 Z5 1.26034 -0.00008 0.00000 -0.00001 0.00004 1.26038 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 4.08867 -0.00001 0.00000 -0.00042 -0.00042 4.08825 Z6 -2.33243 -0.00005 0.00000 -0.00077 -0.00073 -2.33316 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 -4.72574 -0.00002 0.00000 0.00004 0.00009 -4.72565 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -4.08867 0.00001 0.00000 0.00042 0.00042 -4.08825 Z8 -2.33243 -0.00005 0.00000 -0.00077 -0.00073 -2.33316 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -3.92965 0.00001 0.00000 0.00012 0.00012 -3.92953 Z9 2.42920 0.00002 0.00000 0.00025 0.00030 2.42950 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z10 4.39542 -0.00004 0.00000 0.00007 0.00012 4.39554 X11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y11 3.92965 -0.00001 0.00000 -0.00012 -0.00012 3.92953 Z11 2.42920 0.00002 0.00000 0.00025 0.00030 2.42950 X12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z12 2.47372 0.00015 0.00000 0.00018 0.00022 2.47394 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000725 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-6.975446D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RB3LYP|6-31G(d,p)|C5H6N1(1+)|AG361 1|13-Oct-2013|0||# freq b3lyp/6-31g(d,p) geom=connectivity||Pyridinium _OPT_SYMM||1,1|C,0.,1.211696,-0.716745|C,0.,0.,-1.415546|C,0.,-1.21169 6,-0.716745|C,0.,-1.1902,0.666945|C,0.,1.1902,0.666945|H,0.,2.163632,- 1.234269|H,0.,0.,-2.500755|H,0.,-2.163632,-1.234269|H,0.,-2.079482,1.2 85476|H,0.,0.,2.325957|H,0.,2.079482,1.285476|N,0.,0.,1.309037||Versio n=EM64W-G09RevD.01|State=1-A1|HF=-248.668074|RMSD=2.598e-009|RMSF=3.93 5e-005|ZeroPoint=0.1030968|Thermal=0.1074685|Dipole=0.,0.,0.7367919|Di poleDeriv=-0.0407103,0.,0.,0.,-0.0545555,-0.1774534,0.,-0.3779209,-0.2 15996,0.0370649,0.,0.,0.,0.2594843,0.,0.,0.,0.3133391,-0.0407103,0.,0. ,0.,-0.0545555,0.1774533,0.,0.3779209,-0.215996,0.0802611,0.,0.,0.,0.0 600828,0.1354482,0.,-0.2717663,0.3548442,0.0802611,0.,0.,0.,0.0600828, -0.1354482,0.,0.2717663,0.3548442,0.1401905,0.,0.,0.,0.08957,-0.003776 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SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 17:24:43 2013.