Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3628. 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=H:\3rdyearlab\mini project\pyridium\PYRIDINIUM frequency (CONSTRAINED)_ALIX .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 frequency (constrained) ---------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. -1.41555 C 0. 1.21171 -0.71674 C 0. 1.19021 0.66694 C 0. -1.19021 0.66694 C 0. -1.21171 -0.71674 H 0. 0. -2.50075 H 0. 2.16365 -1.23426 H 0. 2.07948 1.28549 H 0. 0. 2.32595 H 0. -2.07948 1.28549 H 0. -2.16365 -1.23426 N 0. 0. 1.30903 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 0.000000 -1.415548 2 6 0 0.000000 1.211706 -0.716742 3 6 0 0.000000 1.190206 0.666944 4 6 0 0.000000 -1.190206 0.666944 5 6 0 0.000000 -1.211706 -0.716742 6 1 0 0.000000 0.000000 -2.500753 7 1 0 0.000000 2.163648 -1.234258 8 1 0 0.000000 2.079483 1.285486 9 1 0 0.000000 0.000000 2.325949 10 1 0 0.000000 -2.079483 1.285486 11 1 0 0.000000 -2.163648 -1.234258 12 7 0 0.000000 0.000000 1.309030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398771 0.000000 3 C 2.398617 1.383853 0.000000 4 C 2.398617 2.771961 2.380412 0.000000 5 C 1.398771 2.423412 2.771961 1.383853 0.000000 6 H 1.085205 2.156601 3.383917 3.383917 2.156601 7 H 2.171230 1.083520 2.135921 3.855244 3.414797 8 H 3.408788 2.182190 1.083239 3.327681 3.852381 9 H 3.741497 3.275088 2.041785 2.041785 3.275088 10 H 3.408788 3.852381 3.327681 1.083239 2.182190 11 H 2.171230 3.414797 3.855244 2.135921 1.083520 12 N 2.724578 2.360505 1.352355 1.352355 2.360505 6 7 8 9 10 6 H 0.000000 7 H 2.507066 0.000000 8 H 4.319705 2.521149 0.000000 9 H 4.826702 4.166107 2.325255 0.000000 10 H 4.319705 4.934903 4.158966 2.325255 0.000000 11 H 2.507066 4.327296 4.934903 4.166107 2.521149 12 N 3.809783 3.339115 2.079616 1.016919 2.079616 11 12 11 H 0.000000 12 N 3.339115 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 0.000000 -1.415548 2 6 0 0.000000 1.211706 -0.716742 3 6 0 0.000000 1.190206 0.666944 4 6 0 0.000000 -1.190206 0.666944 5 6 0 0.000000 -1.211706 -0.716742 6 1 0 0.000000 0.000000 -2.500753 7 1 0 0.000000 2.163648 -1.234258 8 1 0 0.000000 2.079483 1.285486 9 1 0 0.000000 0.000000 2.325949 10 1 0 0.000000 -2.079483 1.285486 11 1 0 0.000000 -2.163648 -1.234258 12 7 0 0.000000 0.000000 1.309030 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831688 5.6655788 2.8618850 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 215.9892555064 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) = -248.668073957 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= 1.86D+01 1.24D+00. 27 vectors produced by pass 2 Test12= 7.70D-15 3.70D-09 XBig12= 2.72D-01 1.02D-01. 27 vectors produced by pass 3 Test12= 7.70D-15 3.70D-09 XBig12= 1.44D-03 6.30D-03. 27 vectors produced by pass 4 Test12= 7.70D-15 3.70D-09 XBig12= 3.91D-06 2.87D-04. 21 vectors produced by pass 5 Test12= 7.70D-15 3.70D-09 XBig12= 3.40D-09 7.63D-06. 4 vectors produced by pass 6 Test12= 7.70D-15 3.70D-09 XBig12= 2.92D-12 2.40D-07. 1 vectors produced by pass 7 Test12= 7.70D-15 3.70D-09 XBig12= 1.73D-15 6.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.30D-15 Solved reduced A of dimension 161 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 -0.05981 Alpha virt. eigenvalues -- -0.04343 -0.03530 -0.00495 0.01202 0.06133 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 -- 0.38783 0.39753 0.40259 0.41020 0.43118 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60566 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 0.94544 Alpha virt. eigenvalues -- 0.96118 1.01904 1.05306 1.05611 1.17129 Alpha virt. eigenvalues -- 1.17287 1.19577 1.19722 1.22931 1.27448 Alpha virt. eigenvalues -- 1.49187 1.52415 1.55292 1.67951 1.68150 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 -- 2.13626 2.15861 2.16482 2.19605 2.20169 Alpha virt. eigenvalues -- 2.20806 2.22534 2.22918 2.26427 2.26484 Alpha virt. eigenvalues -- 2.27926 2.36167 2.39381 2.39826 2.45312 Alpha virt. eigenvalues -- 2.57583 2.60423 2.61724 2.83166 2.85817 Alpha virt. eigenvalues -- 2.90802 3.03108 3.03179 3.04326 3.17194 Alpha virt. eigenvalues -- 3.28349 3.32199 3.75443 3.86417 3.94838 Alpha virt. eigenvalues -- 3.98242 4.13670 4.22308 4.57602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.757836 0.514063 -0.034410 -0.034410 0.514063 0.381154 2 C 0.514063 4.781385 0.544349 -0.035856 -0.018871 -0.034063 3 C -0.034410 0.544349 4.712270 -0.053547 -0.035856 0.004484 4 C -0.034410 -0.035856 -0.053547 4.712270 0.544349 0.004484 5 C 0.514063 -0.018871 -0.035856 0.544349 4.781385 -0.034063 6 H 0.381154 -0.034063 0.004484 0.004484 -0.034063 0.496697 7 H -0.026767 0.384673 -0.034469 0.000292 0.003882 -0.004562 8 H 0.003233 -0.024923 0.382043 0.003085 0.000146 -0.000107 9 H -0.000052 0.003910 -0.027776 -0.027776 0.003910 0.000013 10 H 0.003233 0.000146 0.003085 0.382043 -0.024923 -0.000107 11 H -0.026767 0.003882 0.000292 -0.034469 0.384673 -0.004562 12 N -0.042671 -0.013240 0.360882 0.360882 -0.013240 -0.000012 7 8 9 10 11 12 1 C -0.026767 0.003233 -0.000052 0.003233 -0.026767 -0.042671 2 C 0.384673 -0.024923 0.003910 0.000146 0.003882 -0.013240 3 C -0.034469 0.382043 -0.027776 0.003085 0.000292 0.360882 4 C 0.000292 0.003085 -0.027776 0.382043 -0.034469 0.360882 5 C 0.003882 0.000146 0.003910 -0.024923 0.384673 -0.013240 6 H -0.004562 -0.000107 0.000013 -0.000107 -0.004562 -0.000012 7 H 0.487336 -0.003081 -0.000105 0.000009 -0.000109 0.003386 8 H -0.003081 0.473717 -0.004808 -0.000135 0.000009 -0.040610 9 H -0.000105 -0.004808 0.358385 -0.004808 -0.000105 0.357163 10 H 0.000009 -0.000135 -0.004808 0.473717 -0.003081 -0.040610 11 H -0.000109 0.000009 -0.000105 -0.003081 0.487336 0.003386 12 N 0.003386 -0.040610 0.357163 -0.040610 0.003386 6.537151 Mulliken charges: 1 1 C -0.008507 2 C -0.105454 3 C 0.178652 4 C 0.178652 5 C -0.105454 6 H 0.190643 7 H 0.189515 8 H 0.211429 9 H 0.342049 10 H 0.211429 11 H 0.189515 12 N -0.472468 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.182136 2 C 0.084060 3 C 0.390081 4 C 0.390081 5 C 0.084060 12 N -0.130419 APT charges: 1 1 C 0.203297 2 C -0.103757 3 C 0.165068 4 C 0.165068 5 C -0.103757 6 H 0.103556 7 H 0.112746 8 H 0.123613 9 H 0.299561 10 H 0.123613 11 H 0.112746 12 N -0.201754 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.306852 2 C 0.008989 3 C 0.288681 4 C 0.288681 5 C 0.008989 12 N 0.097808 Electronic spatial extent (au): = 433.1654 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= -20.5249 ZZ= -16.7625 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1739 YY= 3.7058 ZZ= 7.4681 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 13.2129 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= -34.0055 YYYY= -204.3912 ZZZZ= -173.6006 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.7605 XXZZ= -51.4852 YYZZ= -64.6983 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.159892555064D+02 E-N=-9.985017327849D+02 KE= 2.461911321854D+02 Symmetry A1 KE= 1.602107806230D+02 Symmetry A2 KE= 2.340146026139D+00 Symmetry B1 KE= 5.025402371414D+00 Symmetry B2 KE= 7.861480316477D+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 0.000 107.316 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 --- -7.1925 0.0003 0.0006 0.0006 17.3301 18.5152 Low frequencies --- 392.4542 404.0615 620.4714 Diagonal vibrational polarizability: 9.8334023 1.2922505 1.1323290 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 -- 392.4541 404.0615 620.4714 Red. masses -- 2.9474 2.7453 6.2544 Frc consts -- 0.2675 0.2641 1.4187 IR Inten -- 0.9650 0.0000 0.0144 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.39 2 6 -0.14 0.00 0.00 0.20 0.00 0.00 0.00 0.23 0.03 3 6 -0.11 0.00 0.00 -0.19 0.00 0.00 0.00 0.20 -0.03 4 6 -0.11 0.00 0.00 0.19 0.00 0.00 0.00 -0.20 -0.03 5 6 -0.14 0.00 0.00 -0.20 0.00 0.00 0.00 -0.23 0.03 6 1 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.39 7 1 -0.29 0.00 0.00 0.40 0.00 0.00 0.00 0.08 -0.25 8 1 -0.20 0.00 0.00 -0.51 0.00 0.00 0.00 0.01 0.25 9 1 0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.35 10 1 -0.20 0.00 0.00 0.51 0.00 0.00 0.00 -0.01 0.25 11 1 -0.29 0.00 0.00 -0.40 0.00 0.00 0.00 -0.08 -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 -- 645.2556 676.9175 747.7762 Red. masses -- 6.2039 1.7605 1.5796 Frc consts -- 1.5219 0.4753 0.5204 IR Inten -- 0.2820 89.0905 82.2715 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 0.00 2 6 0.00 0.23 -0.23 -0.11 0.00 0.00 -0.06 0.00 0.00 3 6 0.00 -0.23 -0.22 0.08 0.00 0.00 0.12 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 0.23 -0.11 0.00 0.00 -0.06 0.00 0.00 6 1 0.00 -0.22 0.00 0.49 0.00 0.00 -0.17 0.00 0.00 7 1 0.00 0.34 -0.05 0.16 0.00 0.00 -0.51 0.00 0.00 8 1 0.00 -0.30 -0.13 0.54 0.00 0.00 -0.16 0.00 0.00 9 1 0.00 0.19 0.00 0.26 0.00 0.00 -0.59 0.00 0.00 10 1 0.00 -0.30 0.13 0.54 0.00 0.00 -0.16 0.00 0.00 11 1 0.00 0.34 0.05 0.16 0.00 0.00 -0.51 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 -- 855.0816 882.3266 991.9233 Red. masses -- 1.2250 1.2600 1.2774 Frc consts -- 0.5277 0.5780 0.7405 IR Inten -- 11.4040 0.0000 1.5937 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 2 6 0.05 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 3 6 0.00 0.00 0.00 0.09 0.00 0.00 -0.09 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 0.05 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 6 1 -0.39 0.00 0.00 0.00 0.00 0.00 -0.34 0.00 0.00 7 1 -0.33 0.00 0.00 -0.46 0.00 0.00 -0.19 0.00 0.00 8 1 0.00 0.00 0.00 -0.53 0.00 0.00 0.58 0.00 0.00 9 1 0.78 0.00 0.00 0.00 0.00 0.00 -0.33 0.00 0.00 10 1 0.00 0.00 0.00 0.53 0.00 0.00 0.58 0.00 0.00 11 1 -0.33 0.00 0.00 0.46 0.00 0.00 -0.19 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 -- 1005.3178 1022.5104 1047.8949 Red. masses -- 1.3867 6.1927 4.2486 Frc consts -- 0.8257 3.8147 2.7487 IR Inten -- 0.0000 3.6242 0.4351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 0.35 2 6 -0.10 0.00 0.00 0.00 0.32 -0.18 0.00 0.01 -0.06 3 6 0.08 0.00 0.00 0.00 0.13 0.03 0.00 -0.19 -0.17 4 6 -0.08 0.00 0.00 0.00 -0.13 0.03 0.00 0.19 -0.17 5 6 0.10 0.00 0.00 0.00 -0.32 -0.18 0.00 -0.01 -0.06 6 1 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 0.37 7 1 0.55 0.00 0.00 0.00 0.32 -0.24 0.00 -0.10 -0.25 8 1 -0.43 0.00 0.00 0.00 0.19 -0.01 0.00 -0.02 -0.45 9 1 0.00 0.00 0.00 0.00 0.00 0.39 0.00 0.00 0.17 10 1 0.43 0.00 0.00 0.00 -0.19 -0.01 0.00 0.02 -0.45 11 1 -0.55 0.00 0.00 0.00 -0.32 -0.24 0.00 0.10 -0.25 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 -- 1052.1866 1082.4722 1087.2370 Red. masses -- 1.3591 1.9461 1.7360 Frc consts -- 0.8865 1.3435 1.2091 IR Inten -- 0.3982 2.7483 4.2364 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.00 0.00 0.00 -0.04 0.00 -0.10 0.00 2 6 0.08 0.00 0.00 0.00 0.12 0.02 0.00 0.08 -0.07 3 6 -0.01 0.00 0.00 0.00 -0.15 -0.02 0.00 0.08 0.08 4 6 -0.01 0.00 0.00 0.00 0.15 -0.02 0.00 0.08 -0.08 5 6 0.08 0.00 0.00 0.00 -0.12 0.02 0.00 0.08 0.07 6 1 0.75 0.00 0.00 0.00 0.00 -0.05 0.00 -0.57 0.00 7 1 -0.44 0.00 0.00 0.00 0.37 0.45 0.00 -0.04 -0.31 8 1 0.10 0.00 0.00 0.00 -0.30 0.17 0.00 -0.10 0.35 9 1 -0.04 0.00 0.00 0.00 0.00 -0.06 0.00 -0.38 0.00 10 1 0.10 0.00 0.00 0.00 0.30 0.17 0.00 -0.10 -0.35 11 1 -0.44 0.00 0.00 0.00 -0.37 0.45 0.00 -0.04 0.31 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 -- 1199.6138 1228.8855 1299.9130 Red. masses -- 1.0923 1.1871 1.3895 Frc consts -- 0.9261 1.0563 1.3834 IR Inten -- 2.7145 1.7902 3.1491 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.00 -0.02 -0.04 0.00 0.00 -0.05 0.00 -0.02 -0.02 3 6 0.00 -0.01 0.01 0.00 -0.06 0.05 0.00 -0.06 0.05 4 6 0.00 -0.01 -0.01 0.00 0.06 0.05 0.00 -0.06 -0.05 5 6 0.00 -0.02 0.04 0.00 0.00 -0.05 0.00 -0.02 0.02 6 1 0.00 0.65 0.00 0.00 0.00 0.00 0.00 -0.19 0.00 7 1 0.00 -0.25 -0.45 0.00 -0.19 -0.40 0.00 0.01 0.04 8 1 0.00 -0.08 0.12 0.00 -0.33 0.43 0.00 -0.30 0.40 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.65 0.00 10 1 0.00 -0.08 -0.12 0.00 0.33 0.43 0.00 -0.30 -0.40 11 1 0.00 -0.25 0.45 0.00 0.19 -0.40 0.00 0.01 -0.04 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 -- 1374.1948 1415.9769 1523.8699 Red. masses -- 2.6544 1.4786 1.9719 Frc consts -- 2.9533 1.7466 2.6980 IR Inten -- 10.6789 3.0940 21.1831 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.19 0.00 0.00 -0.02 0.00 0.00 0.00 -0.10 2 6 0.00 -0.05 -0.10 0.00 -0.05 -0.13 0.00 0.10 0.11 3 6 0.00 -0.10 0.17 0.00 0.02 0.02 0.00 -0.10 0.07 4 6 0.00 -0.10 -0.17 0.00 0.02 -0.02 0.00 0.10 0.07 5 6 0.00 -0.05 0.10 0.00 -0.05 0.13 0.00 -0.10 0.11 6 1 0.00 -0.44 0.00 0.00 0.45 0.00 0.00 0.00 -0.12 7 1 0.00 -0.07 -0.15 0.00 0.23 0.39 0.00 -0.19 -0.44 8 1 0.00 0.31 -0.40 0.00 -0.10 0.21 0.00 0.22 -0.41 9 1 0.00 -0.31 0.00 0.00 -0.50 0.00 0.00 0.00 -0.08 10 1 0.00 0.31 0.40 0.00 -0.10 -0.21 0.00 -0.22 -0.41 11 1 0.00 -0.07 0.15 0.00 0.23 -0.39 0.00 0.19 -0.44 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 -- 1580.2648 1656.6770 1676.8294 Red. masses -- 2.0692 3.4742 4.7964 Frc consts -- 3.0445 5.6180 7.9460 IR Inten -- 48.0047 31.7760 33.7083 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.20 0.00 0.00 0.22 0.00 0.00 0.00 0.12 2 6 0.00 -0.08 0.06 0.00 -0.13 -0.10 0.00 -0.05 -0.26 3 6 0.00 0.02 -0.13 0.00 0.14 0.01 0.00 -0.09 0.28 4 6 0.00 0.02 0.13 0.00 0.14 -0.01 0.00 0.09 0.28 5 6 0.00 -0.08 -0.06 0.00 -0.13 0.10 0.00 0.05 -0.26 6 1 0.00 -0.48 0.00 0.00 -0.23 0.00 0.00 0.00 0.15 7 1 0.00 -0.16 -0.04 0.00 0.02 0.20 0.00 0.22 0.19 8 1 0.00 -0.26 0.25 0.00 0.13 0.07 0.00 0.35 -0.32 9 1 0.00 -0.60 0.00 0.00 0.78 0.00 0.00 0.00 -0.14 10 1 0.00 -0.26 -0.25 0.00 0.13 -0.07 0.00 -0.35 -0.32 11 1 0.00 -0.16 0.04 0.00 0.02 -0.20 0.00 -0.22 0.19 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 -- 3224.5775 3241.0710 3242.5786 Red. masses -- 1.0920 1.0918 1.0949 Frc consts -- 6.6896 6.7572 6.7829 IR Inten -- 0.2810 0.7502 10.9653 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.03 2 6 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 -0.04 0.02 3 6 0.00 0.00 0.00 0.00 0.02 0.02 0.00 0.03 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 0.02 0.01 0.00 -0.05 -0.03 0.00 0.04 0.02 6 1 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 -0.33 7 1 0.00 0.21 -0.12 0.00 0.55 -0.30 0.00 0.49 -0.26 8 1 0.00 -0.05 -0.03 0.00 -0.27 -0.19 0.00 -0.30 -0.21 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 0.05 -0.03 0.00 -0.27 0.19 0.00 0.30 -0.21 11 1 0.00 -0.21 -0.12 0.00 0.55 0.30 0.00 -0.49 -0.26 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 -- 3252.8345 3254.2340 3568.7580 Red. masses -- 1.0983 1.1007 1.0806 Frc consts -- 6.8470 6.8677 8.1087 IR Inten -- 20.5029 0.2756 158.4273 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 -0.02 0.02 0.00 -0.03 0.02 0.00 0.00 0.00 3 6 0.00 -0.04 -0.03 0.00 -0.04 -0.03 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 -0.02 -0.02 0.00 0.03 0.02 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 7 1 0.00 0.29 -0.16 0.00 0.31 -0.17 0.00 0.00 0.00 8 1 0.00 0.51 0.36 0.00 0.49 0.34 0.00 0.01 0.01 9 1 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 1.00 10 1 0.00 0.51 -0.36 0.00 -0.49 0.34 0.00 -0.01 0.01 11 1 0.00 0.29 0.16 0.00 -0.31 -0.17 0.00 0.00 0.00 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 -- 312.06788 318.54490 630.61277 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): 5.78317 5.66558 2.86188 Zero-point vibrational energy 270680.0 (Joules/Mol) 64.69408 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 564.65 581.35 892.72 928.38 973.93 (Kelvin) 1075.88 1230.27 1269.47 1427.15 1446.43 1471.16 1507.69 1513.86 1557.43 1564.29 1725.97 1768.09 1870.28 1977.16 2037.27 2192.51 2273.65 2383.59 2412.58 4639.44 4663.17 4665.34 4680.10 4682.11 5134.64 Zero-point correction= 0.103097 (Hartree/Particle) Thermal correction to Energy= 0.107468 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= -248.560606 Sum of electronic and thermal Enthalpies= -248.559661 Sum of electronic and thermal Free Energies= -248.591823 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.437 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 0.845120D-35 -35.073082 -80.758755 Total V=0 0.222818D+13 12.347950 28.432204 Vib (Bot) 0.669905D-47 -47.173987 -108.622119 Vib (Bot) 1 0.456653D+00 -0.340414 -0.783832 Vib (Bot) 2 0.439797D+00 -0.356748 -0.821442 Vib (Bot) 3 0.235576D+00 -0.627869 -1.445723 Vib (V=0) 0.176622D+01 0.247044 0.568841 Vib (V=0) 1 0.117715D+01 0.070832 0.163096 Vib (V=0) 2 0.116590D+01 0.066661 0.153492 Vib (V=0) 3 0.105272D+01 0.022312 0.051374 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281512D+08 7.449497 17.153102 Rotational 0.448134D+05 4.651408 10.710262 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000024082 2 6 0.000000000 -0.000021159 0.000056702 3 6 0.000000000 0.000019879 -0.000076539 4 6 0.000000000 -0.000019879 -0.000076539 5 6 0.000000000 0.000021159 0.000056702 6 1 0.000000000 0.000000000 -0.000026695 7 1 0.000000000 -0.000013932 -0.000054130 8 1 0.000000000 -0.000010651 0.000018496 9 1 0.000000000 0.000000000 -0.000041472 10 1 0.000000000 0.000010651 0.000018496 11 1 0.000000000 0.000013932 -0.000054130 12 7 0.000000000 0.000000000 0.000155026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155026 RMS 0.000038743 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 --- 0.42031 0.71177 0.72459 0.87004 1.04833 Eigenvalues --- 1.09450 1.18861 1.19087 1.33696 1.38345 Angle between quadratic step and forces= 62.67 degrees. ClnCor: largest displacement from symmetrization is 1.15D-12 for atom 11. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.01D-29 for atom 6. TrRot= 0.000000 0.000000 0.000050 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -2.67500 0.00002 0.00000 0.00011 0.00016 -2.67484 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.28979 -0.00002 0.00000 -0.00004 -0.00004 2.28975 Z2 -1.35445 0.00006 0.00000 0.00005 0.00010 -1.35435 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 2.24916 0.00002 0.00000 0.00003 0.00003 2.24920 Z3 1.26034 -0.00008 0.00000 0.00000 0.00005 1.26039 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -2.24916 -0.00002 0.00000 -0.00003 -0.00003 -2.24920 Z4 1.26034 -0.00008 0.00000 0.00000 0.00005 1.26039 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.28979 0.00002 0.00000 0.00004 0.00004 -2.28975 Z5 -1.35445 0.00006 0.00000 0.00005 0.00010 -1.35435 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 -4.72574 -0.00003 0.00000 0.00004 0.00009 -4.72565 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 4.08870 -0.00001 0.00000 -0.00045 -0.00045 4.08825 Z7 -2.33241 -0.00005 0.00000 -0.00079 -0.00074 -2.33315 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 3.92965 -0.00001 0.00000 -0.00012 -0.00012 3.92953 Z8 2.42922 0.00002 0.00000 0.00023 0.00028 2.42950 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z9 4.39541 -0.00004 0.00000 0.00009 0.00014 4.39555 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 -3.92965 0.00001 0.00000 0.00012 0.00012 -3.92953 Z10 2.42922 0.00002 0.00000 0.00023 0.00028 2.42950 X11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y11 -4.08870 0.00001 0.00000 0.00045 0.00045 -4.08825 Z11 -2.33241 -0.00005 0.00000 -0.00079 -0.00074 -2.33315 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 2.47371 0.00016 0.00000 0.00019 0.00024 2.47395 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000741 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-7.287676D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RB3LYP|6-31G(d,p)|C5H6N1(1+)|AAC21 1|13-Oct-2013|0||# freq b3lyp/6-31g(d,p) geom=connectivity||pyridinium frequency (constrained)||1,1|C,0.,0.,-1.415548|C,0.,1.211706,-0.71674 2|C,0.,1.190206,0.666944|C,0.,-1.190206,0.666944|C,0.,-1.211706,-0.716 742|H,0.,0.,-2.500753|H,0.,2.163648,-1.234258|H,0.,2.079483,1.285486|H ,0.,0.,2.325949|H,0.,-2.079483,1.285486|H,0.,-2.163648,-1.234258|N,0., 0.,1.30903||Version=EM64W-G09RevD.01|State=1-A1|HF=-248.668074|RMSD=2. 598e-009|RMSF=3.874e-005|ZeroPoint=0.1030966|Thermal=0.1074683|Dipole= 0.,0.,0.7367852|DipoleDeriv=0.0370675,0.,0.,0.,0.2594891,0.,0.,0.,0.31 33331,-0.0407123,0.,0.,0.,-0.0545566,-0.1774594,0.,-0.3779183,-0.21600 16,0.0802622,0.,0.,0.,0.0600881,-0.1354469,0.,0.2717643,0.354854,0.080 2622,0.,0.,0.,0.0600881,0.1354469,0.,-0.2717643,0.354854,-0.0407123,0. ,0.,0.,-0.0545566,0.1774594,0.,0.3779183,-0.2160016,0.1268209,0.,0.,0. 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5,0.,0.,0.00108441,0.,0.,-0.02862623,0.,0.,0.00108441,0.,0.,0.00835655 ,0.,0.,0.12727047,0.,-0.07401889,0.,0.,0.02663251,0.08615561,0.,-0.299 78026,0.04202799,0.,-0.29978026,-0.04202799,0.,0.02663251,-0.08615561, 0.,-0.00121662,0.,0.,0.00211161,-0.00072583,0.,-0.02646845,0.02221282, 0.,-0.07446628,0.,0.,-0.02646845,-0.02221282,0.,0.00211161,0.00072583, 0.,0.74471098,0.,0.,0.00306209,0.,0.03681015,-0.03747957,0.,0.11032412 ,-0.19629923,0.,-0.11032412,-0.19629924,0.,-0.03681015,-0.03747957,0., 0.,0.00109251,0.,-0.00185740,-0.00628725,0.,-0.01608362,0.01372704,0., 0.,-0.43873892,0.,0.01608362,0.01372705,0.,0.00185740,-0.00628725,0.,0 .,0.88726233||0.,0.,-0.00002408,0.,0.00002116,-0.00005670,0.,-0.000019 88,0.00007654,0.,0.00001988,0.00007654,0.,-0.00002116,-0.00005670,0.,0 .,0.00002669,0.,0.00001393,0.00005413,0.,0.00001065,-0.00001850,0.,0., 0.00004147,0.,-0.00001065,-0.00001850,0.,-0.00001393,0.00005413,0.,0., -0.00015503|||@ MODELS ARE TO BE USED, NOT BELIEVED. -- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 17:14:55 2013.