Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4680. 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 19-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\wj811\Desktop\WILLIAM JOYCE TRYING OUT GAUSSIAN\new folder Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=con ver=9 ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------- freq pyridinium --------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.01578 0.85758 0.00004 C 0.36789 0.83604 0.00051 C 1.06666 2.04771 -0.00004 C 0.36801 3.25946 -0.00104 C -1.01566 3.23806 -0.00148 H -1.63451 -0.03157 0.00041 H 0.88579 -0.11571 0.00128 H 2.15191 2.04766 0.00031 H 0.88601 4.21115 -0.00148 H -1.6343 4.12727 -0.00225 H -2.67475 2.0479 -0.00125 N -1.65787 2.04785 -0.00092 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 -1.015782 0.857579 0.000043 2 6 0 0.367890 0.836038 0.000505 3 6 0 1.066662 2.047713 -0.000042 4 6 0 0.368011 3.259461 -0.001042 5 6 0 -1.015660 3.238063 -0.001480 6 1 0 -1.634510 -0.031568 0.000412 7 1 0 0.885787 -0.115711 0.001280 8 1 0 2.151905 2.047662 0.000309 9 1 0 0.886012 4.211154 -0.001481 10 1 0 -1.634303 4.127268 -0.002246 11 1 0 -2.674749 2.047904 -0.001247 12 7 0 -1.657874 2.047851 -0.000922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383840 0.000000 3 C 2.398540 1.398728 0.000000 4 C 2.771989 2.423423 1.398731 0.000000 5 C 2.380484 2.771992 2.398541 1.383837 0.000000 6 H 1.083239 2.182280 3.408774 3.852397 3.327682 7 H 2.136179 1.083533 2.170972 3.414657 3.855296 8 H 3.383864 2.156558 1.085243 2.156557 3.383863 9 H 3.855294 3.414654 2.170971 1.083533 2.136179 10 H 3.327678 3.852399 3.408778 2.182281 1.083238 11 H 2.041824 3.275099 3.741411 3.275097 2.041826 12 N 1.352417 2.360553 2.724536 2.360553 1.352421 6 7 8 9 10 6 H 0.000000 7 H 2.521701 0.000000 8 H 4.319738 2.506639 0.000000 9 H 4.934949 4.326866 2.506628 0.000000 10 H 4.158837 4.934951 4.319738 2.521711 0.000000 11 H 2.325146 4.166372 4.826654 4.166374 2.325142 12 N 2.079551 3.339344 3.809779 3.339347 2.079551 11 12 11 H 0.000000 12 N 1.016875 0.000000 Symmetry turned off by external request. Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7831696 5.6655257 2.8618716 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9885609221 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 7.63D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367010. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -248.668060917 A.U. after 15 cycles NFock= 15 Conv=0.23D-09 -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 canonical form, NReq=27305468. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 8.12D+01 6.78D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 1.18D+01 8.99D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 8.90D-02 6.57D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 1.02D-04 1.69D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.51D-08 5.99D-05. 23 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.36D-11 2.04D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 2.17D-14 3.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 206 with 39 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. ********************************************************************** Alpha occ. eigenvalues -- -14.63690 -10.45807 -10.45806 -10.41807 -10.40822 Alpha occ. eigenvalues -- -10.40821 -1.21399 -1.02631 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79009 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65086 -0.64062 -0.57739 -0.57433 -0.50847 Alpha occ. eigenvalues -- -0.47886 Alpha virt. eigenvalues -- -0.25841 -0.22034 -0.12817 -0.07316 -0.05980 Alpha virt. eigenvalues -- -0.04343 -0.03531 -0.00499 0.01205 0.06131 Alpha virt. eigenvalues -- 0.08174 0.09930 0.10521 0.22792 0.25360 Alpha virt. eigenvalues -- 0.31051 0.32155 0.34487 0.36223 0.38380 Alpha virt. eigenvalues -- 0.38782 0.39754 0.40257 0.41022 0.43119 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60567 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63202 0.64883 0.70354 0.71889 Alpha virt. eigenvalues -- 0.76127 0.78771 0.86484 0.90177 0.94544 Alpha virt. eigenvalues -- 0.96121 1.01904 1.05306 1.05616 1.17129 Alpha virt. eigenvalues -- 1.17285 1.19579 1.19721 1.22933 1.27444 Alpha virt. eigenvalues -- 1.49193 1.52415 1.55290 1.67957 1.68147 Alpha virt. eigenvalues -- 1.74584 1.75802 1.76379 1.76529 1.77670 Alpha virt. eigenvalues -- 1.81692 1.87589 1.91155 2.06878 2.08232 Alpha virt. eigenvalues -- 2.13637 2.15860 2.16469 2.19600 2.20174 Alpha virt. eigenvalues -- 2.20811 2.22522 2.22923 2.26428 2.26479 Alpha virt. eigenvalues -- 2.27923 2.36176 2.39382 2.39821 2.45313 Alpha virt. eigenvalues -- 2.57584 2.60413 2.61735 2.83152 2.85810 Alpha virt. eigenvalues -- 2.90814 3.03118 3.03178 3.04319 3.17194 Alpha virt. eigenvalues -- 3.28334 3.32208 3.75444 3.86415 3.94837 Alpha virt. eigenvalues -- 3.98237 4.13668 4.22312 4.57601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.712183 0.544370 -0.034422 -0.035865 -0.053536 0.382042 2 C 0.544370 4.781444 0.514061 -0.018861 -0.035865 -0.024918 3 C -0.034422 0.514061 4.757778 0.514059 -0.034422 0.003233 4 C -0.035865 -0.018861 0.514059 4.781444 0.544373 0.000146 5 C -0.053536 -0.035865 -0.034422 0.544373 4.712183 0.003086 6 H 0.382042 -0.024918 0.003233 0.000146 0.003086 0.473724 7 H -0.034452 0.384663 -0.026777 0.003884 0.000292 -0.003077 8 H 0.004486 -0.034069 0.381148 -0.034069 0.004486 -0.000107 9 H 0.000292 0.003884 -0.026777 0.384663 -0.034452 0.000009 10 H 0.003086 0.000146 0.003233 -0.024917 0.382042 -0.000135 11 H -0.027770 0.003909 -0.000051 0.003909 -0.027770 -0.004808 12 N 0.360818 -0.013199 -0.042681 -0.013200 0.360816 -0.040620 7 8 9 10 11 12 1 C -0.034452 0.004486 0.000292 0.003086 -0.027770 0.360818 2 C 0.384663 -0.034069 0.003884 0.000146 0.003909 -0.013199 3 C -0.026777 0.381148 -0.026777 0.003233 -0.000051 -0.042681 4 C 0.003884 -0.034069 0.384663 -0.024917 0.003909 -0.013200 5 C 0.000292 0.004486 -0.034452 0.382042 -0.027770 0.360816 6 H -0.003077 -0.000107 0.000009 -0.000135 -0.004808 -0.040620 7 H 0.487327 -0.004567 -0.000109 0.000009 -0.000105 0.003384 8 H -0.004567 0.496743 -0.004567 -0.000107 0.000013 -0.000012 9 H -0.000109 -0.004567 0.487327 -0.003077 -0.000105 0.003384 10 H 0.000009 -0.000107 -0.003077 0.473724 -0.004808 -0.040621 11 H -0.000105 0.000013 -0.000105 -0.004808 0.358365 0.357177 12 N 0.003384 -0.000012 0.003384 -0.040621 0.357177 6.537353 Mulliken charges: 1 1 C 0.178769 2 C -0.105564 3 C -0.008381 4 C -0.105565 5 C 0.178768 6 H 0.211425 7 H 0.189528 8 H 0.190622 9 H 0.189528 10 H 0.211425 11 H 0.342044 12 N -0.472598 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.390194 2 C 0.083964 3 C 0.182241 4 C 0.083963 5 C 0.390192 12 N -0.130554 APT charges: 1 1 C 0.165110 2 C -0.103734 3 C 0.203268 4 C -0.103731 5 C 0.165106 6 H 0.123619 7 H 0.112769 8 H 0.103512 9 H 0.112769 10 H 0.123619 11 H 0.299573 12 N -0.201880 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.288728 2 C 0.009035 3 C 0.306780 4 C 0.009038 5 C 0.288725 12 N 0.097693 Electronic spatial extent (au): = 1079.3929 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5477 Y= 9.8360 Z= -0.0030 Tot= 10.4563 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.8701 YY= -0.3848 ZZ= -35.4044 XY= -7.2651 XZ= 0.0080 YZ= -0.0157 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0164 YY= 16.5016 ZZ= -18.5180 XY= -7.2651 XZ= 0.0080 YZ= -0.0157 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4388 YYY= -84.8572 ZZZ= 0.0515 XYY= -10.5554 XXY= -30.4501 XXZ= 0.0001 XZZ= 10.5909 YZZ= -72.5006 YYZ= -0.0421 XYZ= 0.0204 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.0137 YYYY= -636.4189 ZZZZ= -34.0054 XXXY= 7.0405 XXXZ= -0.0026 YYYX= -3.9141 YYYZ= -0.0602 ZZZX= -0.0543 ZZZY= 0.1867 XXYY= -127.5589 XXZZ= -54.5669 YYZZ= -202.2254 XXYZ= 0.0070 YYXZ= 0.0446 ZZXY= 21.6878 N-N= 2.159885609221D+02 E-N=-9.985003859716D+02 KE= 2.461911097036D+02 Exact polarizability: 62.431 0.000 64.524 0.014 -0.028 20.227 Approx polarizability: 107.320 0.000 108.847 0.025 -0.050 30.181 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 --- -9.3850 -2.9574 -0.0009 -0.0008 -0.0007 0.8986 Low frequencies --- 391.9003 404.3428 620.1994 Diagonal vibrational polarizability: 1.1324664 1.2915355 9.8550396 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 -- 391.9003 404.3428 620.1994 Red. masses -- 2.9458 2.7461 6.2544 Frc consts -- 0.2666 0.2645 1.4174 IR Inten -- 0.9882 0.0000 0.0146 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 0.19 -0.03 0.20 0.00 2 6 0.00 0.00 0.14 0.00 0.00 -0.20 0.03 0.23 0.00 3 6 0.00 0.00 -0.25 0.00 0.00 0.00 0.39 0.00 0.00 4 6 0.00 0.00 0.14 0.00 0.00 0.20 0.03 -0.23 0.00 5 6 0.00 0.00 0.11 0.00 0.00 -0.19 -0.03 -0.20 0.00 6 1 0.00 0.00 0.20 0.00 0.00 0.51 0.25 0.01 0.00 7 1 0.00 0.00 0.29 0.00 0.00 -0.40 -0.25 0.08 0.00 8 1 0.00 0.00 -0.61 0.00 0.00 0.00 0.39 0.00 0.00 9 1 0.00 0.00 0.29 0.00 0.00 0.40 -0.25 -0.08 0.00 10 1 0.00 0.00 0.20 0.00 0.00 -0.51 0.25 -0.01 0.00 11 1 0.00 0.00 -0.46 0.00 0.00 0.00 -0.35 0.00 0.00 12 7 0.00 0.00 -0.21 0.00 0.00 0.00 -0.34 0.00 0.00 4 5 6 A A A Frequencies -- 645.1576 676.7422 747.6924 Red. masses -- 6.2044 1.7578 1.5814 Frc consts -- 1.5215 0.4743 0.5209 IR Inten -- 0.2823 89.6633 82.3437 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.23 0.00 0.00 0.00 0.08 0.00 0.00 0.12 2 6 0.23 -0.23 0.00 0.00 0.00 -0.11 0.00 0.00 -0.06 3 6 0.00 -0.17 0.00 0.00 0.00 0.05 0.00 0.00 0.11 4 6 -0.23 -0.23 0.00 0.00 0.00 -0.11 0.00 0.00 -0.06 5 6 -0.22 0.23 0.00 0.00 0.00 0.08 0.00 0.00 0.12 6 1 0.13 0.30 0.00 0.00 0.00 0.54 0.00 0.00 -0.16 7 1 0.05 -0.34 0.00 0.00 0.00 0.16 0.00 0.00 -0.51 8 1 0.00 0.22 0.00 0.00 0.00 0.49 0.00 0.00 -0.17 9 1 -0.05 -0.34 0.00 0.00 0.00 0.16 0.00 0.00 -0.51 10 1 -0.13 0.30 0.00 0.00 0.00 0.54 0.00 0.00 -0.16 11 1 0.00 -0.19 0.00 0.00 0.00 0.27 0.00 0.00 -0.59 12 7 0.00 0.15 0.00 0.00 0.00 -0.15 0.00 0.00 -0.05 7 8 9 A A A Frequencies -- 854.0709 882.7835 991.8980 Red. masses -- 1.2254 1.2603 1.2780 Frc consts -- 0.5266 0.5787 0.7408 IR Inten -- 10.7746 0.0000 1.5296 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 -0.09 2 6 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.03 3 6 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.06 4 6 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 -0.09 6 1 0.00 0.00 0.00 0.00 0.00 0.53 0.00 0.00 0.58 7 1 0.00 0.00 -0.33 0.00 0.00 0.46 0.00 0.00 -0.19 8 1 0.00 0.00 -0.39 0.00 0.00 0.00 0.00 0.00 -0.34 9 1 0.00 0.00 -0.33 0.00 0.00 -0.46 0.00 0.00 -0.19 10 1 0.00 0.00 0.00 0.00 0.00 -0.53 0.00 0.00 0.58 11 1 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 -0.33 12 7 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.05 10 11 12 A A A Frequencies -- 1005.6683 1022.4363 1047.8073 Red. masses -- 1.3862 6.1853 4.2387 Frc consts -- 0.8260 3.8096 2.7419 IR Inten -- 0.0000 3.6548 0.4354 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.03 0.13 0.00 -0.17 -0.19 0.00 2 6 0.00 0.00 0.10 -0.18 0.32 0.00 -0.06 0.00 0.00 3 6 0.00 0.00 0.00 -0.11 0.00 0.00 0.35 0.00 0.00 4 6 0.00 0.00 -0.10 -0.18 -0.32 0.00 -0.06 0.00 0.00 5 6 0.00 0.00 0.08 0.03 -0.13 0.00 -0.17 0.19 0.00 6 1 0.00 0.00 0.43 -0.01 0.19 0.00 -0.45 -0.02 0.00 7 1 0.00 0.00 -0.55 -0.24 0.32 0.00 -0.25 -0.11 0.00 8 1 0.00 0.00 0.00 -0.13 0.00 0.00 0.37 0.00 0.00 9 1 0.00 0.00 0.55 -0.24 -0.32 0.00 -0.25 0.11 0.00 10 1 0.00 0.00 -0.43 -0.01 -0.19 0.00 -0.45 0.02 0.00 11 1 0.00 0.00 0.00 0.39 0.00 0.00 0.17 0.00 0.00 12 7 0.00 0.00 0.00 0.36 0.00 0.00 0.16 0.00 0.00 13 14 15 A A A Frequencies -- 1052.2601 1082.1886 1087.1597 Red. masses -- 1.3586 1.9511 1.7370 Frc consts -- 0.8863 1.3463 1.2096 IR Inten -- 0.4123 2.7413 4.2176 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.02 0.15 0.00 0.08 0.08 0.00 2 6 0.00 0.00 -0.08 -0.02 -0.13 0.00 -0.07 0.08 0.00 3 6 0.00 0.00 0.14 0.04 0.00 0.00 0.00 -0.10 0.00 4 6 0.00 0.00 -0.08 -0.02 0.13 0.00 0.07 0.08 0.00 5 6 0.00 0.00 0.01 0.02 -0.15 0.00 -0.08 0.08 0.00 6 1 0.00 0.00 -0.10 -0.17 0.30 0.00 0.35 -0.10 0.00 7 1 0.00 0.00 0.44 -0.45 -0.37 0.00 -0.32 -0.04 0.00 8 1 0.00 0.00 -0.75 0.05 0.00 0.00 0.00 -0.56 0.00 9 1 0.00 0.00 0.44 -0.45 0.37 0.00 0.32 -0.04 0.00 10 1 0.00 0.00 -0.10 -0.17 -0.30 0.00 -0.35 -0.10 0.00 11 1 0.00 0.00 0.04 0.06 0.00 0.00 0.00 -0.38 0.00 12 7 0.00 0.00 0.01 0.06 0.00 0.00 0.00 -0.09 0.00 16 17 18 A A A Frequencies -- 1199.7372 1228.7220 1299.7906 Red. masses -- 1.0923 1.1875 1.3932 Frc consts -- 0.9264 1.0563 1.3868 IR Inten -- 2.7165 1.7791 3.1810 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.05 -0.06 0.00 -0.05 0.06 0.00 2 6 -0.03 -0.02 0.00 -0.05 0.00 0.00 0.02 0.02 0.00 3 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.03 -0.02 0.00 -0.05 0.00 0.00 -0.02 0.02 0.00 5 6 -0.01 -0.01 0.00 0.05 0.06 0.00 0.05 0.06 0.00 6 1 0.12 -0.08 0.00 0.43 -0.33 0.00 -0.40 0.30 0.00 7 1 -0.45 -0.25 0.00 -0.40 -0.19 0.00 -0.04 -0.01 0.00 8 1 0.00 0.65 0.00 0.00 0.00 0.00 0.00 0.19 0.00 9 1 0.45 -0.25 0.00 -0.40 0.19 0.00 0.04 -0.01 0.00 10 1 -0.12 -0.08 0.00 0.43 0.33 0.00 0.40 0.30 0.00 11 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.65 0.00 12 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 19 20 21 A A A Frequencies -- 1374.0735 1416.0888 1523.6662 Red. masses -- 2.6456 1.4777 1.9693 Frc consts -- 2.9430 1.7458 2.6936 IR Inten -- 10.6716 3.0786 21.0682 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.10 0.00 -0.02 -0.02 0.00 0.07 -0.10 0.00 2 6 -0.10 -0.05 0.00 0.13 0.05 0.00 0.11 0.10 0.00 3 6 0.00 0.19 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 4 6 0.10 -0.05 0.00 -0.13 0.05 0.00 0.11 -0.10 0.00 5 6 -0.17 -0.10 0.00 0.02 -0.02 0.00 0.07 0.10 0.00 6 1 -0.40 0.31 0.00 -0.21 0.10 0.00 -0.41 0.22 0.00 7 1 -0.15 -0.07 0.00 -0.38 -0.23 0.00 -0.44 -0.19 0.00 8 1 0.00 -0.44 0.00 0.00 -0.45 0.00 -0.12 0.00 0.00 9 1 0.15 -0.07 0.00 0.38 -0.23 0.00 -0.44 0.19 0.00 10 1 0.40 0.31 0.00 0.21 0.10 0.00 -0.41 -0.22 0.00 11 1 0.00 -0.31 0.00 0.00 0.49 0.00 -0.08 0.00 0.00 12 7 0.00 0.11 0.00 0.00 -0.05 0.00 -0.07 0.00 0.00 22 23 24 A A A Frequencies -- 1580.2417 1656.6304 1676.5385 Red. masses -- 2.0671 3.4729 4.7927 Frc consts -- 3.0413 5.6156 7.9371 IR Inten -- 47.8968 31.8271 33.7930 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.02 0.00 -0.01 -0.14 0.00 0.28 -0.09 0.00 2 6 0.06 -0.08 0.00 0.10 0.13 0.00 -0.26 -0.05 0.00 3 6 0.00 0.20 0.00 0.00 -0.22 0.00 0.12 0.00 0.00 4 6 -0.06 -0.08 0.00 -0.10 0.13 0.00 -0.26 0.05 0.00 5 6 0.13 0.02 0.00 0.01 -0.14 0.00 0.28 0.09 0.00 6 1 0.25 -0.26 0.00 -0.07 -0.13 0.00 -0.31 0.35 0.00 7 1 -0.04 -0.16 0.00 -0.20 -0.02 0.00 0.19 0.22 0.00 8 1 0.00 -0.48 0.00 0.00 0.23 0.00 0.15 0.00 0.00 9 1 0.04 -0.16 0.00 0.20 -0.02 0.00 0.19 -0.22 0.00 10 1 -0.25 -0.26 0.00 0.07 -0.13 0.00 -0.31 -0.35 0.00 11 1 0.00 -0.60 0.00 0.00 -0.78 0.00 -0.14 0.00 0.00 12 7 0.00 0.07 0.00 0.00 0.26 0.00 -0.13 0.00 0.00 25 26 27 A A A Frequencies -- 3223.3153 3240.1758 3241.6922 Red. masses -- 1.0920 1.0919 1.0950 Frc consts -- 6.6845 6.7540 6.7797 IR Inten -- 0.2999 0.9860 10.8551 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 0.00 0.02 0.03 0.00 2 6 0.01 -0.02 0.00 0.03 -0.05 0.00 0.02 -0.05 0.00 3 6 -0.08 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 4 6 0.01 0.02 0.00 -0.03 -0.05 0.00 0.02 0.05 0.00 5 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 -0.03 0.00 6 1 -0.03 -0.05 0.00 -0.18 -0.26 0.00 -0.20 -0.28 0.00 7 1 -0.12 0.21 0.00 -0.30 0.55 0.00 -0.27 0.50 0.00 8 1 0.93 0.00 0.00 0.00 0.00 0.00 -0.33 0.00 0.00 9 1 -0.12 -0.21 0.00 0.30 0.55 0.00 -0.27 -0.50 0.00 10 1 -0.03 0.05 0.00 0.18 -0.26 0.00 -0.20 0.28 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3252.4343 3253.7893 3569.7892 Red. masses -- 1.0982 1.1006 1.0806 Frc consts -- 6.8448 6.8652 8.1133 IR Inten -- 20.2780 0.3934 158.4645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 2 6 0.02 -0.02 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.02 0.00 0.02 0.03 0.00 0.00 0.00 0.00 5 6 0.03 -0.05 0.00 -0.03 0.05 0.00 0.00 0.00 0.00 6 1 0.36 0.52 0.00 0.35 0.50 0.00 0.01 0.01 0.00 7 1 -0.15 0.27 0.00 -0.17 0.30 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 9 1 0.15 0.27 0.00 -0.17 -0.30 0.00 0.00 0.00 0.00 10 1 -0.36 0.52 0.00 0.35 -0.50 0.00 0.01 -0.01 0.00 11 1 0.00 -0.01 0.00 -0.02 0.00 0.00 1.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 ------------------- - 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 -- 312.06783 318.54788 630.61572 X 1.00000 0.00007 -0.00032 Y -0.00007 1.00000 0.00064 Z 0.00032 -0.00064 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27755 0.27190 0.13735 Rotational constants (GHZ): 5.78317 5.66553 2.86187 Zero-point vibrational energy 270649.1 (Joules/Mol) 64.68668 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 563.86 581.76 892.33 928.24 973.68 (Kelvin) 1075.76 1228.82 1270.13 1427.12 1446.93 1471.06 1507.56 1513.97 1557.03 1564.18 1726.15 1767.85 1870.11 1976.98 2037.43 2192.21 2273.61 2383.52 2412.16 4637.63 4661.88 4664.07 4679.52 4681.47 5136.12 Zero-point correction= 0.103085 (Hartree/Particle) Thermal correction to Energy= 0.107457 Thermal correction to Enthalpy= 0.108401 Thermal correction to Gibbs Free Energy= 0.075585 Sum of electronic and zero-point Energies= -248.564976 Sum of electronic and thermal Energies= -248.560604 Sum of electronic and thermal Enthalpies= -248.559659 Sum of electronic and thermal Free Energies= -248.592476 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.430 16.854 69.069 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.642 Vibrational 65.653 10.893 4.372 Vibration 1 0.759 1.487 0.993 Vibration 2 0.770 1.461 0.947 Vibration 3 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.171223D-34 -34.766438 -80.052682 Total V=0 0.445833D+13 12.649172 29.125795 Vib (Bot) 0.678615D-47 -47.168376 -108.609200 Vib (Bot) 1 0.457480D+00 -0.339628 -0.782022 Vib (Bot) 2 0.439400D+00 -0.357140 -0.822346 Vib (Bot) 3 0.235747D+00 -0.627554 -1.444997 Vib (V=0) 0.176699D+01 0.247234 0.569278 Vib (V=0) 1 0.117771D+01 0.071038 0.163570 Vib (V=0) 2 0.116564D+01 0.066563 0.153267 Vib (V=0) 3 0.105279D+01 0.022342 0.051444 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281512D+08 7.449497 17.153102 Rotational 0.896274D+05 4.952441 11.403416 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001159 0.000000969 0.000000528 2 6 -0.000005952 -0.000004080 -0.000000202 3 6 0.000005104 0.000001227 0.000000021 4 6 -0.000003152 0.000003479 -0.000000501 5 6 -0.000001556 -0.000004419 0.000001187 6 1 0.000000435 -0.000000003 -0.000000006 7 1 0.000000975 0.000000832 -0.000000043 8 1 -0.000000815 -0.000000291 0.000000118 9 1 0.000000347 -0.000000728 -0.000000088 10 1 0.000000686 0.000000696 -0.000000157 11 1 0.000000920 -0.000000186 -0.000000165 12 7 0.000001850 0.000002505 -0.000000692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005952 RMS 0.000001994 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 --- 0.01365 0.01381 0.02981 0.03190 0.05232 Eigenvalues --- 0.05352 0.06184 0.06610 0.07120 0.08047 Eigenvalues --- 0.08067 0.10762 0.10900 0.18490 0.20075 Eigenvalues --- 0.20307 0.20654 0.20789 0.29591 0.40316 Eigenvalues --- 0.42019 0.71176 0.72411 0.86965 1.04796 Eigenvalues --- 1.09399 1.18859 1.19038 1.33665 1.38287 Angle between quadratic step and forces= 53.22 degrees. Linear search not attempted -- first point. TrRot= -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.91955 0.00000 0.00000 0.00000 0.00000 -1.91955 Y1 1.62059 0.00000 0.00000 0.00000 0.00000 1.62059 Z1 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 X2 0.69521 -0.00001 0.00000 -0.00001 -0.00001 0.69520 Y2 1.57988 0.00000 0.00000 0.00000 0.00000 1.57988 Z2 0.00095 0.00000 0.00000 0.00000 0.00000 0.00096 X3 2.01570 0.00001 0.00000 0.00000 0.00000 2.01570 Y3 3.86962 0.00000 0.00000 0.00000 0.00000 3.86962 Z3 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 X4 0.69544 0.00000 0.00000 0.00000 -0.00001 0.69543 Y4 6.15949 0.00000 0.00000 0.00000 0.00000 6.15949 Z4 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 X5 -1.91932 0.00000 0.00000 0.00000 0.00000 -1.91932 Y5 6.11905 0.00000 0.00000 -0.00001 -0.00001 6.11905 Z5 -0.00280 0.00000 0.00000 0.00001 0.00001 -0.00279 X6 -3.08878 0.00000 0.00000 0.00000 0.00000 -3.08878 Y6 -0.05965 0.00000 0.00000 0.00000 0.00000 -0.05966 Z6 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 X7 1.67389 0.00000 0.00000 0.00001 0.00001 1.67390 Y7 -0.21866 0.00000 0.00000 0.00001 0.00001 -0.21866 Z7 0.00242 0.00000 0.00000 0.00000 0.00000 0.00242 X8 4.06651 0.00000 0.00000 0.00000 0.00000 4.06651 Y8 3.86952 0.00000 0.00000 -0.00001 -0.00001 3.86952 Z8 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 X9 1.67432 0.00000 0.00000 0.00000 0.00000 1.67432 Y9 7.95793 0.00000 0.00000 0.00000 0.00000 7.95793 Z9 -0.00280 0.00000 0.00000 0.00000 0.00000 -0.00280 X10 -3.08839 0.00000 0.00000 0.00001 0.00001 -3.08838 Y10 7.79941 0.00000 0.00000 0.00000 0.00000 7.79941 Z10 -0.00424 0.00000 0.00000 0.00000 0.00000 -0.00424 X11 -5.05454 0.00000 0.00000 0.00000 0.00000 -5.05454 Y11 3.86998 0.00000 0.00000 0.00000 0.00000 3.86998 Z11 -0.00236 0.00000 0.00000 -0.00001 -0.00001 -0.00237 X12 -3.13293 0.00000 0.00000 0.00000 0.00000 -3.13293 Y12 3.86988 0.00000 0.00000 0.00000 0.00000 3.86988 Z12 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000009 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-9.204646D-11 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-133|Freq|RB3LYP|6-31G(d,p)|C5H6N1(1+)|WJ811 |19-Nov-2013|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=u ltrafine scf=conver=9||freq pyridinium||1,1|C,-1.015782,0.857579,0.000 043|C,0.36789,0.836038,0.000505|C,1.066662,2.047713,-0.000042|C,0.3680 11,3.259461,-0.001042|C,-1.01566,3.238063,-0.00148|H,-1.63451,-0.03156 8,0.000412|H,0.885787,-0.115711,0.00128|H,2.151905,2.047662,0.000309|H ,0.886012,4.211154,-0.001481|H,-1.634303,4.127268,-0.002246|H,-2.67474 9,2.047904,-0.001247|N,-1.657874,2.047851,-0.000922||Version=EM64W-G09 RevD.01|HF=-248.6680609|RMSD=2.349e-010|RMSF=1.994e-006|ZeroPoint=0.10 30848|Thermal=0.1074573|Dipole=-0.7366297,0.0000347,-0.0002358|DipoleD eriv=0.354905,0.2714044,-0.0000855,-0.1356051,0.0600661,-0.0000293,0.0 001746,0.0001001,0.080358,-0.2159499,-0.3775798,0.000185,-0.1773963,-0 .0545583,-0.0000479,0.0000569,-0.0001129,-0.0406929,0.3131974,-0.00000 29,0.0000899,0.0000006,0.259553,-0.000143,0.0000889,-0.0001422,0.03705 39,-0.215887,0.3775947,-0.0002979,0.1774094,-0.0546137,0.0000669,-0.00 01693,0.0001309,-0.0406923,0.3548819,-0.2714316,0.0002623,0.1355707,0. 0600816,0.0000557,-0.0000002,-0.0000737,0.0803553,0.0860427,-0.0003652 ,-0.0000213,0.0201737,0.1320016,0.0000197,-0.000034,0.0000136,0.152811 4,0.1085027,-0.0058586,-0.0000065,-0.0038295,0.089612,0.000031,-0.0000 079,0.0000301,0.1401926,0.0816738,0.0000012,-0.0000148,0.0000006,0.102 0868,0.0000157,-0.0000145,0.0000158,0.1267761,0.1085036,0.0058556,-0.0 000141,0.0038278,0.0896108,0.0000336,-0.000013,0.0000349,0.1401924,0.0 860405,0.0003697,-0.0000219,-0.0201703,0.1320042,0.0000072,-0.0000074, 0.0000119,0.152812,0.3848979,-0.0000098,0.0000214,-0.0000095,0.1957556 ,0.0000783,0.000021,0.0000784,0.3180643,-0.4468085,0.0000223,-0.000096 6,0.0000279,-0.0115996,-0.0000878,-0.000095,-0.0000869,-0.1472308|Pola r=62.4311173,0.0001276,64.5235914,0.0136623,-0.0282994,20.2268199|PG=C 01 [X(C5H6N1)]|NImag=0||0.76157373,0.06834456,0.74087023,0.00015482,-0 .00035785,0.14585653,-0.36512372,-0.03187121,-0.00007634,0.71456723,0. 02617783,-0.13761545,0.00005410,-0.04692139,0.74816426,-0.00011368,0.0 0003559,-0.06616229,0.00021767,-0.00040662,0.13482651,-0.02644851,-0.0 3425090,0.00001138,-0.18719575,-0.11965529,0.00003674,0.75884414,-0.07 055962,0.04187642,-0.00004567,-0.06219875,-0.29280416,0.00012546,-0.00 000003,0.67254304,0.00003445,-0.00003388,0.00602076,0.00000004,0.00010 683,-0.06467072,0.00019718,-0.00033358,0.15035426,-0.04419538,0.039614 62,-0.00003715,0.06321498,0.01262308,0.00001035,-0.18717568,0.06218465 ,-0.00007939,0.71458550,0.01639665,-0.01529168,0.00001049,-0.01263430, -0.04818817,0.00003060,0.11964167,-0.29281699,0.00018455,0.04692852,0. 74814651,-0.00002245,0.00001798,-0.00711918,0.00002661,0.00003883,0.00 614935,-0.00011632,0.00016602,-0.06467134,0.00015877,-0.00037661,0.134 82665,0.05687601,-0.03017722,0.00003454,-0.04420109,-0.01639387,-0.000 00155,-0.02643771,0.07056650,-0.00005566,-0.36513151,-0.02615403,-0.00 008098,0.76156710,0.03016318,-0.08197600,0.00006800,-0.03961163,-0.015 28598,-0.00000762,0.03425769,0.04186568,-0.00001167,0.03189441,-0.1376 1546,0.00005593,-0.06835436,0.74087263,-0.00000397,0.00004831,0.008979 59,0.00001345,0.,-0.00711910,-0.00003232,-0.00000023,0.00602072,-0.000 11795,0.00003733,-0.06616151,0.00024259,-0.00040261,0.14585617,-0.1638 3059,-0.14642457,0.00005345,-0.00778382,-0.02405155,0.00001070,-0.0055 9797,0.00124659,-0.00000501,-0.00038372,0.00063780,-0.00000031,-0.0019 8400,0.00300413,-0.00000465,0.16321533,-0.13642059,-0.25429206,0.00009 342,0.00314938,0.00875650,-0.00000027,0.00180764,-0.00015491,0.0000054 4,-0.00088730,0.00063034,-0.00000112,0.00588684,-0.00005190,0.00000608 ,0.14373890,0.27122457,0.00004719,0.00009026,-0.03937275,-0.00000680,- 0.00000908,0.00674238,-0.00000537,0.00000528,0.00744843,0.00000068,-0. 00000061,-0.00066629,-0.00000649,0.00000518,0.00654324,-0.00004759,-0. 00011048,0.02595685,-0.00926522,0.02836441,-0.00002150,-0.12784043,0.1 2360116,-0.00010762,0.01351762,-0.01634951,0.00001342,-0.00174923,-0.0 0360780,-0.00000059,-0.00078420,-0.00117740,0.00000072,0.00080517,-0.0 0011869,0.00000153,0.13044077,-0.00211849,0.00516665,-0.00000318,0.125 22839,-0.28651451,0.00019812,0.01340512,-0.01673443,0.00001773,-0.0033 3072,-0.00267305,0.00000520,-0.00111483,-0.00022232,-0.00000064,0.0000 2459,0.00049160,-0.00000268,-0.13099364,0.29755777,-0.00000206,0.00000 670,0.00125740,-0.00010864,0.00019758,-0.03954793,-0.00000555,0.000008 10,0.00426341,-0.00000077,0.00000512,0.00717118,0.00000067,-0.00000066 ,-0.00065104,0.00000144,-0.00000273,-0.00371104,0.00011711,-0.00021479 ,0.02737618,-0.00005577,-0.00205482,-0.00000136,-0.00821780,0.00164369 ,-0.00000601,-0.35097075,0.00001371,-0.00009844,-0.00821533,-0.0016424 1,-0.00000392,-0.00005525,0.00205436,-0.00000398,-0.00030878,0.0002692 6,0.,0.00072732,0.00021898,0.00000134,0.36567474,-0.00313694,-0.004964 66,0.00000740,-0.02820406,0.00469258,-0.00000762,0.00001357,-0.0609728 3,0.00000900,0.02820547,0.00468980,0.00001069,0.00313645,-0.00496521,0 .00000943,-0.00131696,0.00035915,-0.00000120,0.00030792,0.00102692,-0. 00000301,-0.00001451,0.05991571,-0.00000068,0.00000774,0.00822138,0.00 001303,0.00000207,0.00709880,-0.00009837,0.00000894,-0.04684700,-0.000 02306,0.00000108,0.00709877,-0.00000463,0.00000913,0.00822124,0.000001 01,-0.00000069,-0.00085122,0.00000129,-0.00000304,-0.00385463,0.000109 31,-0.00002036,0.02799978,-0.00078398,0.00117745,-0.00000079,-0.001748 52,0.00360772,-0.00000521,0.01351784,0.01634645,-0.00000744,-0.1278674 5,-0.12361832,0.00005021,-0.00926781,-0.02836275,0.00001473,0.00011087 ,-0.00010510,0.00000048,0.00062699,0.00077400,-0.00000022,0.00072729,- 0.00030784,0.00000169,0.13046904,0.00111490,-0.00022255,0.00000009,0.0 0333065,-0.00267383,0.00000736,-0.01340832,-0.01673496,0.00000907,-0.1 2524523,-0.28648691,0.00011694,0.00211997,0.00516942,-0.00000180,-0.00 009402,0.00002638,-0.00000078,-0.00077413,-0.00061117,0.,-0.00021896,0 .00102698,-0.00000319,0.13101140,0.29752903,-0.00000076,0.00000014,-0. 00065103,-0.00000502,0.00000746,0.00717105,0.00001158,0.00001871,0.004 26344,0.00005128,0.00011748,-0.03954804,-0.00000476,-0.00001175,0.0012 5743,0.00000046,-0.00000078,-0.00113948,0.00000077,0.00000051,-0.00021 462,0.00000162,-0.00000322,-0.00385457,-0.00005017,-0.00012988,0.02737 623,-0.00198493,-0.00300395,-0.00000081,-0.00038369,-0.00063768,0.0000 0050,-0.00559819,-0.00124608,-0.00000344,-0.00778158,0.02405308,-0.000 02000,-0.16380394,0.14641701,-0.00013333,0.00050774,-0.00073586,0.0000 0021,0.00011089,0.00009401,0.00000034,-0.00030867,0.00131702,-0.000000 67,0.00080520,-0.00002464,0.00000147,0.16318809,-0.00588669,-0.0000511 0,0.00000233,0.00088741,0.00063033,-0.00000054,-0.00180712,-0.00015460 ,0.00000426,-0.00314771,0.00875451,-0.00000231,0.13641274,-0.25432005, 0.00018114,0.00073574,-0.00068918,0.00000152,0.00010510,0.00002636,-0. 00000071,-0.00026919,0.00035905,-0.00000086,0.00011868,0.00049157,-0.0 0000264,-0.14372933,0.27125316,0.00000112,0.00000322,0.00654318,-0.000 00049,-0.00000107,-0.00066632,-0.00000311,0.00000444,0.00744854,-0.000 00281,0.00000657,0.00674227,-0.00012671,0.00018412,-0.03937245,-0.0000 0074,0.00000105,0.00131867,0.00000034,-0.00000071,-0.00113948,0.000000 35,-0.00000034,-0.00085120,0.00000140,-0.00000269,-0.00371110,0.000135 70,-0.00020284,0.02595671,-0.01079928,0.00025434,-0.00000347,0.0023332 3,0.00313274,-0.00000348,0.00049746,-0.00000013,0.00000049,0.00233253, -0.00313359,0.00000053,-0.01080269,-0.00025254,-0.00000319,0.00152396, -0.00049993,0.00000190,-0.00030591,-0.00032712,-0.00000011,-0.00008802 ,0.,0.00000038,-0.00030601,0.00032719,-0.00000053,0.00152398,0.0004997 9,0.00000124,0.45309927,0.03397547,0.00616516,0.00000662,0.00274306,-0 .00585511,0.00000912,-0.00000011,-0.00187823,0.00000053,-0.00274396,-0 .00585458,0.00000739,-0.03397358,0.00616870,-0.00001522,0.00028326,0.0 0018234,-0.00000220,0.00137432,0.00037125,0.00000066,0.,0.00005114,-0. 00000085,-0.00137425,0.00037136,-0.00000025,-0.00028341,0.00018230,-0. 00000237,-0.00001967,0.07456748,-0.00002497,-0.00000420,-0.00053485,-0 .00000331,0.00000924,0.00704559,0.00000049,0.00000055,-0.00105008,0.00 000019,0.00000725,0.00704547,0.00001852,-0.00000437,-0.00053485,0.0000 0139,-0.00000241,-0.00336826,-0.00000120,0.00000010,0.00069670,0.00000 038,-0.00000084,-0.00126848,0.00000056,0.00000031,0.00069670,0.0000017 5,-0.00000210,-0.00336815,0.00013748,-0.00003285,0.02316397,-0.1959623 7,0.11002728,-0.00011275,-0.03762061,0.03687355,-0.00003842,0.00304750 ,-0.00000376,0.00000380,-0.03763313,-0.03686727,0.00000845,-0.19597493 ,-0.11003211,0.00002790,0.01372580,-0.01608455,0.00001426,-0.00628377, -0.00186030,-0.00000354,0.00109102,-0.00000012,0.00000072,-0.00628345, 0.00186118,-0.00000595,0.01372511,0.01608058,-0.00000628,-0.43900852,0 .00001887,-0.00013127,0.88717736,0.04194974,-0.29966496,0.00016424,0.0 8610245,0.02669354,0.00001641,-0.00000393,-0.07403403,0.00004172,-0.08 609583,0.02670567,-0.00003896,-0.04195460,-0.29963951,0.00013822,0.022 21608,-0.02648284,0.00002478,-0.00073174,0.00211493,0.00000374,-0.0000 0012,-0.00121862,0.00000003,0.00073256,0.00211469,0.00000423,-0.022220 18,-0.02648234,0.00001063,0.00001892,-0.07447183,0.00002932,-0.0000133 5,0.74436531,-0.00006902,0.00018600,-0.06303875,-0.00007019,0.00000065 ,0.00913267,0.00000369,0.00004197,-0.00858041,0.00003987,-0.00002325,0 .00913268,-0.00001553,0.00011632,-0.06303944,-0.00001015,0.00001247,0. 00109945,-0.00000426,0.00000338,0.00835386,0.00000071,0.00000007,-0.00 111287,-0.00000524,0.00000457,0.00835397,0.00001827,0.00002276,0.00109 933,-0.00013123,0.00002942,-0.02852376,0.00024308,-0.00039436,0.127123 26||-0.00000116,-0.00000097,-0.00000053,0.00000595,0.00000408,0.000000 20,-0.00000510,-0.00000123,-0.00000002,0.00000315,-0.00000348,0.000000 50,0.00000156,0.00000442,-0.00000119,-0.00000043,0.,0.,-0.00000097,-0. 00000083,0.00000004,0.00000081,0.00000029,-0.00000012,-0.00000035,0.00 000073,0.00000009,-0.00000069,-0.00000070,0.00000016,-0.00000092,0.000 00019,0.00000017,-0.00000185,-0.00000250,0.00000069|||@ Change starts when someone sees the next step. -- William Drayton Job cpu time: 0 days 0 hours 5 minutes 3.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 16:21:39 2013.