Entering Link 1 = C:\G09W\l1.exe PID= 884. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 24-Jan-2013 ****************************************** %chk=H:\homework\lab\3rd year\Computational\Mod 2\yudanchen_pyridinium_freq.chk ------------------------------------------ # freq ub3lyp/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=-5,116=2/1,2,3; 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 -------------------- Charge = 0 Multiplicity = 2 Symbolic Z-Matrix: C -0.70998 1.21556 0.00001 C -1.44864 0.00021 -0.00007 C -0.71039 -1.21531 0.00001 C 0.65441 -1.21403 0.00002 C 0.65479 1.21382 0.00003 H -1.22245 2.17271 0.00007 H -2.53102 0.00042 0.00004 H -1.22312 -2.17233 0.00007 H 1.25999 -2.11132 0.00012 H 2.35638 -0.00036 -0.00011 H 1.26069 2.1109 0.00011 N 1.3512 -0.00022 -0.00005 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 -0.709983 1.215559 0.000010 2 6 0 -1.448641 0.000210 -0.000068 3 6 0 -0.710391 -1.215310 0.000014 4 6 0 0.654413 -1.214029 0.000021 5 6 0 0.654792 1.213816 0.000030 6 1 0 -1.222445 2.172713 0.000066 7 1 0 -2.531023 0.000419 0.000039 8 1 0 -1.223119 -2.172326 0.000071 9 1 0 1.259989 -2.111321 0.000119 10 1 0 2.356380 -0.000357 -0.000113 11 1 0 1.260687 2.110896 0.000105 12 7 0 1.351199 -0.000215 -0.000047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422213 0.000000 3 C 2.430869 1.422147 0.000000 4 C 2.786481 2.428418 1.364805 0.000000 5 C 1.364776 2.428430 2.786463 2.427845 0.000000 6 H 1.085708 2.184247 3.426500 3.872030 2.107962 7 H 2.189235 1.082382 2.189223 3.409089 3.409069 8 H 3.426525 2.184210 1.085712 2.107952 3.872016 9 H 3.866383 3.434420 2.164540 1.082523 3.379763 10 H 3.298641 3.805021 3.298666 2.090381 2.090363 11 H 2.164525 3.434451 3.866367 3.379748 1.082525 12 N 2.393027 2.799840 2.393033 1.399591 1.399591 6 7 8 9 10 6 H 0.000000 7 H 2.535988 0.000000 8 H 4.345039 2.536027 0.000000 9 H 4.951305 4.339495 2.483857 0.000000 10 H 4.186911 4.887403 4.186916 2.378706 0.000000 11 H 2.483901 4.339491 4.951291 4.222217 2.378641 12 N 3.368272 3.882222 3.368261 2.113075 1.005181 11 12 11 H 0.000000 12 N 2.113050 0.000000 Stoichiometry C5H6N(2) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709974 1.215564 0.000010 2 6 0 -1.448641 0.000220 -0.000068 3 6 0 -0.710400 -1.215305 0.000014 4 6 0 0.654404 -1.214034 0.000021 5 6 0 0.654801 1.213811 0.000030 6 1 0 -1.222429 2.172722 0.000066 7 1 0 -2.531023 0.000437 0.000039 8 1 0 -1.223135 -2.172317 0.000071 9 1 0 1.259974 -2.111330 0.000119 10 1 0 2.356380 -0.000374 -0.000113 11 1 0 1.260702 2.110887 0.000105 12 7 0 1.351199 -0.000225 -0.000047 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6581868 5.5289981 2.7964233 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 22 alpha electrons 21 beta electrons nuclear repulsion energy 213.6517644073 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 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(UB3LYP) = -248.847741591 A.U. after 18 cycles Convg = 0.6594D-08 -V/T = 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7706 S= 0.5103 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7706, after 0.7503 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 22 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 22 NOB= 21 NVA= 98 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 36 vectors produced by pass 0 Test12= 1.09D-14 2.56D-09 XBig12= 1.80D+02 7.08D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.09D-14 2.56D-09 XBig12= 3.61D+01 1.32D+00. 36 vectors produced by pass 2 Test12= 1.09D-14 2.56D-09 XBig12= 7.32D-01 3.36D-01. 36 vectors produced by pass 3 Test12= 1.09D-14 2.56D-09 XBig12= 4.46D-03 1.04D-02. 36 vectors produced by pass 4 Test12= 1.09D-14 2.56D-09 XBig12= 2.51D-05 8.92D-04. 36 vectors produced by pass 5 Test12= 1.09D-14 2.56D-09 XBig12= 9.99D-08 5.04D-05. 22 vectors produced by pass 6 Test12= 1.09D-14 2.56D-09 XBig12= 3.51D-10 3.05D-06. 7 vectors produced by pass 7 Test12= 1.09D-14 2.56D-09 XBig12= 1.89D-12 2.31D-07. 1 vectors produced by pass 8 Test12= 1.09D-14 2.56D-09 XBig12= 6.62D-15 1.58D-08. Inverted reduced A of dimension 246 with in-core refinement. Isotropic polarizability for W= 0.000000 52.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -14.36551 -10.20936 -10.20935 -10.17583 -10.17582 Alpha occ. eigenvalues -- -10.16121 -0.94620 -0.78381 -0.75245 -0.63552 Alpha occ. eigenvalues -- -0.61150 -0.55092 -0.47880 -0.45916 -0.43658 Alpha occ. eigenvalues -- -0.42461 -0.39719 -0.35340 -0.34260 -0.28181 Alpha occ. eigenvalues -- -0.26017 -0.10089 Alpha virt. eigenvalues -- 0.01147 0.07135 0.12950 0.13537 0.14307 Alpha virt. eigenvalues -- 0.15593 0.18189 0.19274 0.25868 0.28398 Alpha virt. eigenvalues -- 0.31399 0.32609 0.43877 0.47593 0.52951 Alpha virt. eigenvalues -- 0.52952 0.56051 0.56747 0.59572 0.60148 Alpha virt. eigenvalues -- 0.61524 0.62679 0.63252 0.65844 0.67227 Alpha virt. eigenvalues -- 0.70133 0.80279 0.82154 0.82290 0.83378 Alpha virt. eigenvalues -- 0.84448 0.84767 0.91643 0.92636 0.98413 Alpha virt. eigenvalues -- 0.99057 1.08382 1.11937 1.15088 1.17000 Alpha virt. eigenvalues -- 1.25568 1.26099 1.29477 1.40184 1.40252 Alpha virt. eigenvalues -- 1.41946 1.43614 1.45029 1.49599 1.71249 Alpha virt. eigenvalues -- 1.75449 1.77306 1.89687 1.89883 1.96084 Alpha virt. eigenvalues -- 1.97870 1.98288 1.98792 1.98843 2.02634 Alpha virt. eigenvalues -- 2.08753 2.10642 2.26991 2.31342 2.35614 Alpha virt. eigenvalues -- 2.36783 2.38023 2.40466 2.40671 2.44780 Alpha virt. eigenvalues -- 2.45040 2.45942 2.49261 2.49800 2.50511 Alpha virt. eigenvalues -- 2.58832 2.60760 2.61867 2.66435 2.78805 Alpha virt. eigenvalues -- 2.81092 2.82254 3.05273 3.05696 3.11765 Alpha virt. eigenvalues -- 3.24543 3.25652 3.26344 3.38605 3.50304 Alpha virt. eigenvalues -- 3.53185 3.94965 4.09827 4.18458 4.18699 Alpha virt. eigenvalues -- 4.36501 4.44997 4.78775 Beta occ. eigenvalues -- -14.35942 -10.20556 -10.20555 -10.17744 -10.17744 Beta occ. eigenvalues -- -10.15411 -0.93480 -0.77596 -0.74552 -0.62099 Beta occ. eigenvalues -- -0.61012 -0.54784 -0.47275 -0.45477 -0.43461 Beta occ. eigenvalues -- -0.42295 -0.37064 -0.35011 -0.34055 -0.25177 Beta occ. eigenvalues -- -0.24157 Beta virt. eigenvalues -- -0.00829 0.01878 0.07414 0.13155 0.14442 Beta virt. eigenvalues -- 0.16124 0.16326 0.18390 0.19672 0.26363 Beta virt. eigenvalues -- 0.28926 0.31607 0.32893 0.44032 0.48274 Beta virt. eigenvalues -- 0.53379 0.54253 0.56355 0.57304 0.60553 Beta virt. eigenvalues -- 0.60619 0.62872 0.63524 0.63828 0.66341 Beta virt. eigenvalues -- 0.67543 0.71693 0.82308 0.82388 0.82641 Beta virt. eigenvalues -- 0.83490 0.84511 0.85140 0.92052 0.92893 Beta virt. eigenvalues -- 0.99138 0.99233 1.08597 1.12338 1.15607 Beta virt. eigenvalues -- 1.17130 1.26211 1.27358 1.30548 1.41062 Beta virt. eigenvalues -- 1.41425 1.43200 1.44591 1.45145 1.50012 Beta virt. eigenvalues -- 1.71753 1.77099 1.77463 1.89912 1.90222 Beta virt. eigenvalues -- 1.96529 1.98806 1.98864 1.99132 2.00135 Beta virt. eigenvalues -- 2.03336 2.09691 2.11397 2.28956 2.32101 Beta virt. eigenvalues -- 2.35674 2.36979 2.38307 2.40645 2.40766 Beta virt. eigenvalues -- 2.45350 2.45522 2.45917 2.50221 2.50833 Beta virt. eigenvalues -- 2.51013 2.59026 2.61211 2.62865 2.67705 Beta virt. eigenvalues -- 2.79614 2.81211 2.82841 3.05366 3.05966 Beta virt. eigenvalues -- 3.12276 3.24581 3.25737 3.26504 3.38770 Beta virt. eigenvalues -- 3.50616 3.53256 3.95284 4.10580 4.18784 Beta virt. eigenvalues -- 4.19627 4.37660 4.45322 4.79369 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770030 0.478272 -0.009310 -0.033285 0.611480 0.373136 2 C 0.478272 4.981323 0.478328 -0.050910 -0.050901 -0.036469 3 C -0.009310 0.478328 4.769987 0.611446 -0.033289 0.004766 4 C -0.033285 -0.050910 0.611446 4.826552 -0.026887 0.000541 5 C 0.611480 -0.050901 -0.033289 -0.026887 4.826468 -0.046035 6 H 0.373136 -0.036469 0.004766 0.000541 -0.046035 0.631036 7 H -0.042189 0.372316 -0.042187 0.005358 0.005358 -0.005965 8 H 0.004766 -0.036471 0.373135 -0.046036 0.000541 -0.000182 9 H 0.000431 0.003968 -0.033166 0.376446 0.003412 0.000015 10 H 0.004348 0.000258 0.004348 -0.031477 -0.031478 -0.000163 11 H -0.033167 0.003968 0.000431 0.003412 0.376445 -0.005673 12 N -0.019323 -0.029305 -0.019317 0.271144 0.271163 0.004294 7 8 9 10 11 12 1 C -0.042189 0.004766 0.000431 0.004348 -0.033167 -0.019323 2 C 0.372316 -0.036471 0.003968 0.000258 0.003968 -0.029305 3 C -0.042187 0.373135 -0.033166 0.004348 0.000431 -0.019317 4 C 0.005358 -0.046036 0.376446 -0.031477 0.003412 0.271144 5 C 0.005358 0.000541 0.003412 -0.031478 0.376445 0.271163 6 H -0.005965 -0.000182 0.000015 -0.000163 -0.005673 0.004294 7 H 0.643894 -0.005965 -0.000165 0.000014 -0.000165 0.000115 8 H -0.005965 0.631043 -0.005673 -0.000163 0.000015 0.004294 9 H -0.000165 -0.005673 0.614064 -0.005114 -0.000206 -0.050573 10 H 0.000014 -0.000163 -0.005114 0.443828 -0.005114 0.363590 11 H -0.000165 0.000015 -0.000206 -0.005114 0.614069 -0.050576 12 N 0.000115 0.004294 -0.050573 0.363590 -0.050576 6.798394 Mulliken atomic charges: 1 1 C -0.105189 2 C -0.114379 3 C -0.105172 4 C 0.093697 5 C 0.093723 6 H 0.080700 7 H 0.069580 8 H 0.080698 9 H 0.096561 10 H 0.257122 11 H 0.096561 12 N -0.543901 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024490 2 C -0.044798 3 C -0.024474 4 C 0.190258 5 C 0.190284 12 N -0.286779 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.125796 -0.048029 0.000278 0.005626 0.039077 0.001307 2 C -0.048029 0.674714 -0.048009 -0.027267 -0.027259 -0.000917 3 C 0.000278 -0.048009 -0.125879 0.039068 0.005624 -0.000020 4 C 0.005626 -0.027267 0.039068 0.358241 0.016264 -0.000014 5 C 0.039077 -0.027259 0.005624 0.016264 0.358023 -0.000908 6 H 0.001307 -0.000917 -0.000020 -0.000014 -0.000908 0.003878 7 H -0.000080 0.004741 -0.000080 -0.000112 -0.000112 0.000194 8 H -0.000020 -0.000917 0.001306 -0.000909 -0.000014 0.000002 9 H -0.000047 0.000105 -0.000782 0.002844 -0.000023 0.000000 10 H -0.000158 -0.000001 -0.000158 0.000100 0.000100 0.000000 11 H -0.000782 0.000105 -0.000047 -0.000023 0.002842 0.000210 12 N -0.006521 0.011632 -0.006519 -0.116092 -0.116057 0.000082 7 8 9 10 11 12 1 C -0.000080 -0.000020 -0.000047 -0.000158 -0.000782 -0.006521 2 C 0.004741 -0.000917 0.000105 -0.000001 0.000105 0.011632 3 C -0.000080 0.001306 -0.000782 -0.000158 -0.000047 -0.006519 4 C -0.000112 -0.000909 0.002844 0.000100 -0.000023 -0.116092 5 C -0.000112 -0.000014 -0.000023 0.000100 0.002842 -0.116057 6 H 0.000194 0.000002 0.000000 0.000000 0.000210 0.000082 7 H -0.031811 0.000194 0.000004 -0.000001 0.000004 -0.000032 8 H 0.000194 0.003882 0.000210 0.000000 0.000000 0.000082 9 H 0.000004 0.000210 -0.017320 0.000260 0.000008 0.000040 10 H -0.000001 0.000000 0.000260 -0.012041 0.000260 0.000115 11 H 0.000004 0.000000 0.000008 0.000260 -0.017311 0.000040 12 N -0.000032 0.000082 0.000040 0.000115 0.000040 0.469783 Mulliken atomic spin densities: 1 1 C -0.135145 2 C 0.538899 3 C -0.135216 4 C 0.277727 5 C 0.277558 6 H 0.003814 7 H -0.027089 8 H 0.003818 9 H -0.014701 10 H -0.011524 11 H -0.014693 12 N 0.236554 Sum of Mulliken atomic spin densities = 1.00000 APT atomic charges: 1 1 C 0.119979 2 C -0.298925 3 C 0.120088 4 C 0.049240 5 C 0.049317 6 H 0.020859 7 H 0.021861 8 H 0.020853 9 H 0.036244 10 H 0.220409 11 H 0.036235 12 N -0.396160 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.140838 2 C -0.277063 3 C 0.140940 4 C 0.085484 5 C 0.085552 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.175751 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 461.2590 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9484 Y= -0.0002 Z= 0.0002 Tot= 1.9484 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.6789 YY= -31.5806 ZZ= -39.2143 XY= -0.0004 XZ= -0.0005 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4791 YY= 1.5773 ZZ= -6.0564 XY= -0.0004 XZ= -0.0005 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.9096 YYY= -0.0012 ZZZ= 0.0001 XYY= 2.3140 XXY= -0.0013 XXZ= 0.0000 XZZ= 2.1035 YZZ= -0.0002 YYZ= 0.0011 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -239.0268 YYYY= -270.6545 ZZZZ= -39.9021 XXXY= -0.0040 XXXZ= -0.0039 YYYX= -0.0021 YYYZ= -0.0002 ZZZX= -0.0007 ZZZY= 0.0000 XXYY= -86.6904 XXZZ= -59.6753 YYZZ= -61.7070 XXYZ= -0.0001 YYXZ= 0.0002 ZZXY= -0.0003 N-N= 2.136517644073D+02 E-N=-1.499111648955D+03 KE= 3.687627956197D+02 Exact polarizability: 70.789 -0.002 66.484 0.000 0.000 21.481 Approx polarizability: 121.729 -0.007 96.580 0.001 0.000 32.068 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.02466 -27.72784 -9.89398 -9.24901 2 C(13) 0.05775 64.91691 23.16397 21.65395 3 C(13) -0.02467 -27.73829 -9.89771 -9.25250 4 C(13) 0.02462 27.67570 9.87538 9.23162 5 C(13) 0.02460 27.65445 9.86780 9.22453 6 H(1) 0.00114 5.11137 1.82386 1.70497 7 H(1) -0.00848 -37.91163 -13.52781 -12.64596 8 H(1) 0.00114 5.11601 1.82552 1.70652 9 H(1) -0.00490 -21.88487 -7.80906 -7.30001 10 H(1) -0.00535 -23.92031 -8.53536 -7.97896 11 H(1) -0.00489 -21.87288 -7.80479 -7.29601 12 N(14) 0.04462 14.41596 5.14397 4.80865 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.052453 0.040941 -0.093394 2 Atom -0.265372 -0.282103 0.547475 3 Atom 0.052484 0.040979 -0.093463 4 Atom -0.157617 -0.149337 0.306953 5 Atom -0.157527 -0.149246 0.306773 6 Atom 0.005000 0.001763 -0.006763 7 Atom 0.038697 -0.039508 0.000811 8 Atom 0.005004 0.001760 -0.006764 9 Atom -0.008295 0.011416 -0.003122 10 Atom 0.043641 -0.035268 -0.008373 11 Atom -0.008275 0.011398 -0.003123 12 Atom -0.342877 -0.346519 0.689395 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.008684 0.000000 0.000013 2 Atom -0.000002 0.000027 0.000001 3 Atom -0.008695 0.000001 -0.000013 4 Atom 0.000782 -0.000013 0.000027 5 Atom -0.000781 -0.000013 -0.000022 6 Atom 0.000615 0.000000 0.000001 7 Atom -0.000016 -0.000005 0.000000 8 Atom -0.000619 0.000000 -0.000001 9 Atom -0.021213 0.000001 -0.000002 10 Atom -0.000011 -0.000001 0.000000 11 Atom 0.021209 0.000000 0.000001 12 Atom 0.000000 0.000079 -0.000001 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0934 -12.533 -4.472 -4.180 0.0000 -0.0001 1.0000 1 C(13) Bbb 0.0363 4.868 1.737 1.624 -0.4730 0.8810 0.0001 Bcc 0.0571 7.664 2.735 2.557 0.8810 0.4730 0.0000 Baa -0.2821 -37.856 -13.508 -12.627 0.0001 1.0000 0.0000 2 C(13) Bbb -0.2654 -35.610 -12.707 -11.878 1.0000 -0.0001 0.0000 Bcc 0.5475 73.466 26.214 24.506 0.0000 0.0000 1.0000 Baa -0.0935 -12.542 -4.475 -4.184 0.0000 0.0001 1.0000 3 C(13) Bbb 0.0363 4.872 1.738 1.625 0.4734 0.8809 -0.0001 Bcc 0.0572 7.670 2.737 2.558 0.8809 -0.4734 0.0000 Baa -0.1577 -21.160 -7.551 -7.058 0.9957 -0.0932 0.0000 4 C(13) Bbb -0.1493 -20.030 -7.147 -6.681 0.0932 0.9957 -0.0001 Bcc 0.3070 41.190 14.698 13.740 0.0000 0.0001 1.0000 Baa -0.1576 -21.148 -7.546 -7.054 0.9957 0.0931 0.0000 5 C(13) Bbb -0.1492 -20.018 -7.143 -6.677 -0.0931 0.9957 0.0000 Bcc 0.3068 41.166 14.689 13.731 0.0000 0.0000 1.0000 Baa -0.0068 -3.608 -1.287 -1.204 0.0000 -0.0001 1.0000 6 H(1) Bbb 0.0016 0.880 0.314 0.294 -0.1807 0.9835 0.0001 Bcc 0.0051 2.728 0.973 0.910 0.9835 0.1807 0.0000 Baa -0.0395 -21.080 -7.522 -7.031 0.0002 1.0000 0.0000 7 H(1) Bbb 0.0008 0.433 0.154 0.144 0.0001 0.0000 1.0000 Bcc 0.0387 20.647 7.367 6.887 1.0000 -0.0002 -0.0001 Baa -0.0068 -3.609 -1.288 -1.204 0.0000 0.0001 1.0000 8 H(1) Bbb 0.0016 0.878 0.313 0.293 0.1812 0.9834 -0.0001 Bcc 0.0051 2.731 0.974 0.911 0.9834 -0.1812 0.0000 Baa -0.0218 -11.647 -4.156 -3.885 0.8430 0.5379 0.0000 9 H(1) Bbb -0.0031 -1.666 -0.594 -0.556 -0.0001 0.0000 1.0000 Bcc 0.0250 13.313 4.750 4.441 -0.5379 0.8430 -0.0001 Baa -0.0353 -18.817 -6.714 -6.277 0.0001 1.0000 0.0000 10 H(1) Bbb -0.0084 -4.467 -1.594 -1.490 0.0000 0.0000 1.0000 Bcc 0.0436 23.285 8.308 7.767 1.0000 -0.0001 0.0000 Baa -0.0218 -11.641 -4.154 -3.883 0.8428 -0.5382 0.0000 11 H(1) Bbb -0.0031 -1.667 -0.595 -0.556 -0.0001 0.0000 1.0000 Bcc 0.0249 13.307 4.748 4.439 0.5382 0.8428 0.0000 Baa -0.3465 -13.364 -4.769 -4.458 -0.0001 1.0000 0.0000 12 N(14) Bbb -0.3429 -13.224 -4.719 -4.411 1.0000 0.0001 -0.0001 Bcc 0.6894 26.588 9.487 8.869 0.0001 0.0000 1.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -248.2818 -5.9956 -0.0008 -0.0005 0.0006 11.6842 Low frequencies --- 20.4451 243.5637 436.7665 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -248.2818 243.5634 436.7664 Red. masses -- 1.4556 2.0143 3.4316 Frc consts -- 0.0529 0.0704 0.3857 IR Inten -- 99.2293 0.1053 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 0.24 2 6 0.00 0.00 -0.02 0.00 0.00 0.18 0.00 0.00 0.00 3 6 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 -0.24 4 6 0.00 0.00 0.05 0.00 0.00 -0.10 0.00 0.00 0.23 5 6 0.00 0.00 0.05 0.00 0.00 -0.10 0.00 0.00 -0.23 6 1 0.00 0.00 0.02 0.00 0.00 -0.29 0.00 0.00 0.41 7 1 0.00 0.00 0.00 0.00 0.00 0.30 0.00 0.00 0.00 8 1 0.00 0.00 0.02 0.00 0.00 -0.29 0.00 0.00 -0.41 9 1 0.00 0.00 0.05 0.00 0.00 -0.36 0.00 0.00 0.47 10 1 0.00 0.00 0.98 0.00 0.00 0.63 0.00 0.00 0.00 11 1 0.00 0.00 0.05 0.00 0.00 -0.36 0.00 0.00 -0.47 12 7 0.00 0.00 -0.17 0.00 0.00 0.16 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 573.7904 600.7262 620.6676 Red. masses -- 6.4358 1.1818 3.7002 Frc consts -- 1.2484 0.2513 0.8398 IR Inten -- 0.3166 57.6261 2.5784 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.24 0.00 0.00 0.00 0.01 0.00 0.00 0.22 2 6 0.37 0.00 0.00 0.00 0.00 0.11 0.00 0.00 -0.20 3 6 0.03 -0.24 0.00 0.00 0.00 0.01 0.00 0.00 0.22 4 6 -0.02 -0.23 0.00 0.00 0.00 0.02 0.00 0.00 -0.21 5 6 -0.02 0.23 0.00 0.00 0.00 0.02 0.00 0.00 -0.21 6 1 -0.25 0.08 0.00 0.00 0.00 -0.23 0.00 0.00 0.32 7 1 0.36 0.00 0.00 0.00 0.00 -0.92 0.00 0.00 -0.57 8 1 -0.25 -0.08 0.00 0.00 0.00 -0.23 0.00 0.00 0.32 9 1 0.26 -0.04 0.00 0.00 0.00 -0.12 0.00 0.00 -0.16 10 1 -0.34 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.41 11 1 0.26 0.04 0.00 0.00 0.00 -0.12 0.00 0.00 -0.16 12 7 -0.34 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.13 7 8 9 A A A Frequencies -- 639.9011 676.8037 705.8959 Red. masses -- 6.0621 1.3537 1.2612 Frc consts -- 1.4625 0.3653 0.3703 IR Inten -- 0.4977 40.4048 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 0.24 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 2 6 0.00 0.15 0.00 0.00 0.00 0.11 0.00 0.00 0.00 3 6 0.22 0.24 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 4 6 0.22 -0.23 0.00 0.00 0.00 -0.08 0.00 0.00 -0.10 5 6 -0.22 -0.23 0.00 0.00 0.00 -0.08 0.00 0.00 0.10 6 1 -0.03 0.34 0.00 0.00 0.00 0.20 0.00 0.00 -0.26 7 1 0.00 -0.24 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 8 1 0.03 0.34 0.00 0.00 0.00 0.20 0.00 0.00 0.26 9 1 0.10 -0.31 0.00 0.00 0.00 0.65 0.00 0.00 0.65 10 1 0.00 0.21 0.00 0.00 0.00 0.13 0.00 0.00 0.00 11 1 -0.10 -0.31 0.00 0.00 0.00 0.65 0.00 0.00 -0.65 12 7 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 917.4473 920.6854 966.6930 Red. masses -- 1.1902 1.2574 2.9107 Frc consts -- 0.5903 0.6280 1.6026 IR Inten -- 0.8344 0.0000 39.8890 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 -0.10 0.11 -0.02 0.00 2 6 0.00 0.00 0.03 0.00 0.00 0.00 -0.05 0.00 0.00 3 6 0.00 0.00 -0.08 0.00 0.00 0.10 0.11 0.02 0.00 4 6 0.00 0.00 0.03 0.00 0.00 -0.04 0.02 0.18 0.00 5 6 0.00 0.00 0.03 0.00 0.00 0.04 0.02 -0.18 0.00 6 1 0.00 0.00 0.62 0.00 0.00 0.65 0.44 0.14 0.00 7 1 0.00 0.00 -0.20 0.00 0.00 0.00 -0.05 0.00 0.00 8 1 0.00 0.00 0.62 0.00 0.00 -0.66 0.44 -0.14 0.00 9 1 0.00 0.00 -0.29 0.00 0.00 0.25 0.24 0.33 0.00 10 1 0.00 0.00 0.05 0.00 0.00 0.00 -0.28 0.00 0.00 11 1 0.00 0.00 -0.29 0.00 0.00 -0.24 0.24 -0.33 0.00 12 7 0.00 0.00 0.02 0.00 0.00 0.00 -0.26 0.00 0.00 13 14 15 A A A Frequencies -- 992.3880 1006.6160 1036.6444 Red. masses -- 3.3967 2.3427 6.4391 Frc consts -- 1.9709 1.3986 4.0769 IR Inten -- 5.8631 16.6045 0.5078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.26 0.00 -0.13 -0.02 0.00 -0.10 0.19 0.00 2 6 -0.25 0.00 0.00 0.00 0.09 0.00 0.34 0.00 0.00 3 6 -0.03 -0.26 0.00 0.13 -0.02 0.00 -0.10 -0.19 0.00 4 6 0.06 -0.03 0.00 -0.03 0.12 0.00 -0.17 0.31 0.00 5 6 0.06 0.03 0.00 0.03 0.12 0.00 -0.17 -0.31 0.00 6 1 0.29 0.45 0.00 -0.46 -0.18 0.00 -0.04 0.22 0.00 7 1 -0.27 0.00 0.00 0.00 0.09 0.00 0.35 0.00 0.00 8 1 0.29 -0.45 0.00 0.46 -0.18 0.00 -0.04 -0.22 0.00 9 1 0.25 0.08 0.00 -0.18 0.02 0.00 -0.23 0.28 0.00 10 1 0.10 0.00 0.00 0.00 -0.57 0.00 0.17 0.00 0.00 11 1 0.25 -0.08 0.00 0.18 0.02 0.00 -0.23 -0.28 0.00 12 7 0.09 0.00 0.00 0.00 -0.20 0.00 0.18 0.00 0.00 16 17 18 A A A Frequencies -- 1080.0882 1214.7698 1218.6996 Red. masses -- 1.7328 1.1347 1.0968 Frc consts -- 1.1910 0.9866 0.9598 IR Inten -- 2.4899 0.0048 0.6245 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 0.00 -0.04 0.00 0.00 0.01 0.02 0.00 2 6 0.00 0.18 0.00 -0.02 0.00 0.00 0.00 -0.03 0.00 3 6 0.01 -0.10 0.00 -0.04 0.00 0.00 -0.01 0.02 0.00 4 6 0.06 -0.04 0.00 0.05 0.03 0.00 -0.02 -0.03 0.00 5 6 -0.06 -0.04 0.00 0.05 -0.03 0.00 0.02 -0.03 0.00 6 1 -0.02 -0.12 0.00 -0.42 -0.20 0.00 -0.35 -0.17 0.00 7 1 0.00 0.86 0.00 -0.02 0.00 0.00 0.00 0.26 0.00 8 1 0.02 -0.12 0.00 -0.42 0.20 0.00 0.35 -0.17 0.00 9 1 0.25 0.08 0.00 0.44 0.29 0.00 -0.38 -0.27 0.00 10 1 0.00 0.15 0.00 0.01 0.00 0.00 0.00 0.43 0.00 11 1 -0.25 0.08 0.00 0.44 -0.29 0.00 0.38 -0.27 0.00 12 7 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.05 0.00 19 20 21 A A A Frequencies -- 1354.6607 1368.6019 1469.8125 Red. masses -- 2.5442 1.2847 1.6540 Frc consts -- 2.7509 1.4177 2.1053 IR Inten -- 38.5868 0.8109 1.1355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.11 0.00 -0.06 -0.06 0.00 0.09 0.08 0.00 2 6 0.00 0.25 0.00 0.00 -0.03 0.00 -0.08 0.00 0.00 3 6 0.08 -0.11 0.00 0.06 -0.06 0.00 0.09 -0.08 0.00 4 6 -0.11 -0.04 0.00 0.04 0.06 0.00 0.06 0.08 0.00 5 6 0.11 -0.04 0.00 -0.04 0.06 0.00 0.06 -0.08 0.00 6 1 0.06 -0.03 0.00 0.45 0.22 0.00 -0.44 -0.20 0.00 7 1 0.00 -0.85 0.00 0.00 0.25 0.00 -0.09 0.00 0.00 8 1 -0.06 -0.03 0.00 -0.45 0.22 0.00 -0.44 0.20 0.00 9 1 -0.14 -0.07 0.00 -0.39 -0.23 0.00 -0.42 -0.24 0.00 10 1 0.00 0.30 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 11 1 0.14 -0.07 0.00 0.39 -0.23 0.00 -0.42 0.24 0.00 12 7 0.00 0.10 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 22 23 24 A A A Frequencies -- 1471.9728 1577.3578 1684.0655 Red. masses -- 1.8740 2.4745 5.5038 Frc consts -- 2.3923 3.6275 9.1966 IR Inten -- 25.7987 0.1776 3.0424 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 0.00 -0.15 0.03 0.00 0.29 0.04 0.00 2 6 0.00 0.03 0.00 0.00 -0.12 0.00 -0.11 0.00 0.00 3 6 -0.07 -0.02 0.00 0.15 0.03 0.00 0.29 -0.04 0.00 4 6 0.05 0.09 0.00 -0.19 -0.03 0.00 -0.31 -0.08 0.00 5 6 -0.05 0.09 0.00 0.19 -0.03 0.00 -0.31 0.08 0.00 6 1 0.06 -0.03 0.00 0.11 0.20 0.00 -0.19 -0.24 0.00 7 1 0.00 -0.26 0.00 0.00 0.43 0.00 -0.12 0.00 0.00 8 1 -0.06 -0.03 0.00 -0.11 0.20 0.00 -0.19 0.24 0.00 9 1 0.02 0.07 0.00 0.22 0.28 0.00 0.27 0.34 0.00 10 1 0.00 0.92 0.00 0.00 0.58 0.00 0.13 0.00 0.00 11 1 -0.02 0.07 0.00 -0.22 0.28 0.00 0.27 -0.34 0.00 12 7 0.00 -0.20 0.00 0.00 -0.05 0.00 0.12 0.00 0.00 25 26 27 A A A Frequencies -- 3193.6614 3195.0818 3228.4628 Red. masses -- 1.0873 1.0871 1.0896 Frc consts -- 6.5340 6.5383 6.6914 IR Inten -- 1.2281 19.5061 12.1325 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 0.01 0.00 2 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 3 6 0.03 0.05 0.00 -0.03 -0.05 0.00 0.00 -0.01 0.00 4 6 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.02 0.03 0.00 5 6 0.01 0.01 0.00 0.01 0.01 0.00 -0.02 -0.03 0.00 6 1 -0.31 0.57 0.00 -0.33 0.60 0.00 0.03 -0.06 0.00 7 1 0.26 0.00 0.00 0.00 0.00 0.00 0.81 0.00 0.00 8 1 -0.32 -0.59 0.00 0.32 0.59 0.00 0.03 0.06 0.00 9 1 -0.09 0.13 0.00 0.11 -0.16 0.00 0.22 -0.33 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 1 -0.08 -0.13 0.00 -0.11 -0.17 0.00 0.22 0.33 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 -- 3232.2711 3237.9370 3695.5828 Red. masses -- 1.0925 1.0977 1.0789 Frc consts -- 6.7252 6.7803 8.6812 IR Inten -- 17.0708 0.7946 52.5619 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 4 6 0.04 -0.05 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 5 6 -0.04 -0.05 0.00 0.03 0.04 0.00 0.00 0.00 0.00 6 1 -0.09 0.17 0.00 0.11 -0.20 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.51 0.00 0.00 0.00 0.00 0.00 8 1 0.09 0.17 0.00 0.11 0.20 0.00 0.00 0.00 0.00 9 1 -0.38 0.56 0.00 -0.31 0.46 0.00 0.01 -0.01 0.00 10 1 0.00 -0.01 0.00 0.02 0.00 0.00 1.00 0.00 0.00 11 1 0.38 0.56 0.00 -0.31 -0.46 0.00 0.01 0.01 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 -- 318.96105 326.41379 645.37484 X 1.00000 0.00001 0.00000 Y -0.00001 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27155 0.26535 0.13421 Rotational constants (GHZ): 5.65819 5.52900 2.79642 1 imaginary frequencies ignored. Zero-point vibrational energy 254575.0 (Joules/Mol) 60.84488 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 350.43 628.41 825.56 864.31 893.00 (Kelvin) 920.67 973.77 1015.63 1320.00 1324.66 1390.85 1427.82 1448.29 1491.50 1554.00 1747.78 1753.43 1949.05 1969.11 2114.73 2117.84 2269.46 2422.99 4594.96 4597.00 4645.03 4650.51 4658.66 5317.11 Zero-point correction= 0.096962 (Hartree/Particle) Thermal correction to Energy= 0.101762 Thermal correction to Enthalpy= 0.102706 Thermal correction to Gibbs Free Energy= 0.068497 Sum of electronic and zero-point Energies= -248.750779 Sum of electronic and thermal Energies= -248.745979 Sum of electronic and thermal Enthalpies= -248.745035 Sum of electronic and thermal Free Energies= -248.779244 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 63.857 18.520 71.999 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.711 Vibrational 62.079 12.558 5.856 Vibration 1 0.659 1.773 1.777 Vibration 2 0.797 1.390 0.837 Vibration 3 0.930 1.088 0.497 Vibration 4 0.959 1.030 0.448 Vibration 5 0.981 0.988 0.415 Q Log10(Q) Ln(Q) Total Bot 0.311488D-31 -31.506558 -72.546532 Total V=0 0.123879D+14 13.092997 30.147740 Vib (Bot) 0.596223D-44 -44.224591 -101.830885 Vib (Bot) 1 0.803735D+00 -0.094887 -0.218486 Vib (Bot) 2 0.396814D+00 -0.401413 -0.924287 Vib (Bot) 3 0.267221D+00 -0.573130 -1.319680 Vib (Bot) 4 0.248380D+00 -0.604884 -1.392797 Vib (Bot) 5 0.235453D+00 -0.628097 -1.446246 Vib (V=0) 0.237118D+01 0.374964 0.863387 Vib (V=0) 1 0.144657D+01 0.160339 0.369194 Vib (V=0) 2 0.113833D+01 0.056267 0.129560 Vib (V=0) 3 0.106693D+01 0.028135 0.064783 Vib (V=0) 4 0.105829D+01 0.024606 0.056658 Vib (V=0) 5 0.105266D+01 0.022290 0.051324 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.281512D+08 7.449497 17.153102 Rotational 0.927909D+05 4.967506 11.438104 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101358 -0.000021566 -0.000000877 2 6 0.000093496 0.000027574 0.000006854 3 6 -0.000075515 -0.000009336 -0.000002218 4 6 0.000064417 -0.000123059 0.000000342 5 6 0.000080849 0.000123833 -0.000002155 6 1 -0.000037578 -0.000028160 0.000000295 7 1 -0.000010865 -0.000003094 -0.000003163 8 1 -0.000040204 0.000030999 0.000000466 9 1 0.000000851 0.000070808 -0.000001529 10 1 0.000153292 -0.000001407 0.000001004 11 1 -0.000001710 -0.000069587 -0.000000691 12 7 -0.000125674 0.000002997 0.000001672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153292 RMS 0.000058057 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 --- -0.00585 0.00522 0.01622 0.01999 0.04175 Eigenvalues --- 0.04852 0.04959 0.05627 0.05818 0.06123 Eigenvalues --- 0.06597 0.07647 0.09714 0.10890 0.15708 Eigenvalues --- 0.17781 0.19724 0.19978 0.19988 0.39262 Eigenvalues --- 0.39519 0.56333 0.70266 0.85733 0.94576 Eigenvalues --- 0.97555 1.02745 1.16135 1.20061 1.40583 Eigenvalue 1 is -5.85D-03 should be greater than 0.000000 Eigenvector: Z10 Z12 Z6 Z8 Z2 1 0.84123 -0.49359 0.13939 0.13938 -0.04783 Z11 Z9 Z3 Z1 Z7 1 0.04414 0.04409 0.04269 0.04268 0.00410 Angle between quadratic step and forces= 63.20 degrees. Linear search not attempted -- first point. TrRot= 0.000018 0.000001 0.000032 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.34167 -0.00010 0.00000 -0.00011 -0.00010 -1.34177 Y1 2.29707 -0.00002 0.00000 0.00012 0.00012 2.29719 Z1 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00005 X2 -2.73753 0.00009 0.00000 0.00042 0.00044 -2.73710 Y2 0.00040 0.00003 0.00000 0.00004 0.00004 0.00044 Z2 -0.00013 0.00001 0.00000 0.00016 0.00020 0.00007 X3 -1.34244 -0.00008 0.00000 -0.00008 -0.00006 -1.34251 Y3 -2.29660 -0.00001 0.00000 -0.00016 -0.00016 -2.29676 Z3 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00005 X4 1.23666 0.00006 0.00000 0.00005 0.00006 1.23673 Y4 -2.29418 -0.00012 0.00000 -0.00032 -0.00032 -2.29450 Z4 0.00004 0.00000 0.00000 -0.00003 0.00000 0.00004 X5 1.23738 0.00008 0.00000 0.00007 0.00008 1.23746 Y5 2.29378 0.00012 0.00000 0.00033 0.00033 2.29411 Z5 0.00006 0.00000 0.00000 -0.00005 -0.00002 0.00004 X6 -2.31009 -0.00004 0.00000 -0.00108 -0.00106 -2.31115 Y6 4.10583 -0.00003 0.00000 -0.00043 -0.00043 4.10540 Z6 0.00012 0.00000 0.00000 -0.00012 -0.00009 0.00003 X7 -4.78294 -0.00001 0.00000 0.00037 0.00039 -4.78255 Y7 0.00079 0.00000 0.00000 -0.00003 -0.00002 0.00077 Z7 0.00007 0.00000 0.00000 -0.00004 -0.00001 0.00007 X8 -2.31136 -0.00004 0.00000 -0.00112 -0.00110 -2.31246 Y8 -4.10510 0.00003 0.00000 0.00044 0.00044 -4.10466 Z8 0.00013 0.00000 0.00000 -0.00013 -0.00009 0.00004 X9 2.38103 0.00000 0.00000 0.00067 0.00068 2.38172 Y9 -3.98982 0.00007 0.00000 0.00030 0.00030 -3.98952 Z9 0.00022 0.00000 0.00000 -0.00022 -0.00019 0.00003 X10 4.45291 0.00015 0.00000 0.00015 0.00017 4.45308 Y10 -0.00067 0.00000 0.00000 -0.00004 -0.00004 -0.00071 Z10 -0.00021 0.00000 0.00000 0.00008 0.00012 -0.00010 X11 2.38235 0.00000 0.00000 0.00062 0.00064 2.38300 Y11 3.98902 -0.00007 0.00000 -0.00026 -0.00026 3.98876 Z11 0.00020 0.00000 0.00000 -0.00020 -0.00017 0.00003 X12 2.55340 -0.00013 0.00000 -0.00017 -0.00015 2.55325 Y12 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 Z12 -0.00009 0.00000 0.00000 0.00017 0.00020 0.00011 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.001102 0.001800 YES RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-1.685811D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP84|Freq|UB3LYP|6-31G(d,p)|C5H6N1(2)|YC5410|24-Jan-201 3|0||# freq ub3lyp/6-31g(d,p) geom=connectivity||Pyridinium frequency| |0,2|C,-0.709983,1.215559,0.00001|C,-1.448641,0.00021,-0.000068|C,-0.7 10391,-1.21531,0.000014|C,0.654413,-1.214029,0.000021|C,0.654792,1.213 816,0.00003|H,-1.222445,2.172713,0.000066|H,-2.531023,0.000419,0.00003 9|H,-1.223119,-2.172326,0.000071|H,1.259989,-2.111321,0.000119|H,2.356 38,-0.000357,-0.000113|H,1.260687,2.110896,0.000105|N,1.351199,-0.0002 15,-0.000047||Version=EM64W-G09RevC.01|State=2-A|HF=-248.8477416|S2=0. 770633|S2-1=0.|S2A=0.750278|RMSD=6.594e-009|RMSF=5.806e-005|ZeroPoint= 0.0969625|Thermal=0.1017621|Dipole=0.7665662,-0.0000721,0.0000782|Dipo leDeriv=0.0962549,0.2416584,0.0000165,0.0751178,0.3421407,0.0000275,0. 0000579,0.0000159,-0.0784582,-0.0872776,0.0000133,-0.0000195,0.0000007 ,-0.5452536,-0.0000088,-0.0002001,0.0000005,-0.2642429,0.096344,-0.241 7547,0.0000035,-0.0751019,0.342336,-0.0000179,0.0000545,-0.0000022,-0. 078417,0.1701346,0.2227968,0.0000184,0.3098116,0.0956204,-0.0000517,0. 0000212,-0.0000672,-0.1180358,0.1701334,-0.2226691,0.0000128,-0.309833 6,0.0957847,0.0000386,-0.0000093,0.0000334,-0.1179663,0.0426552,0.0704 809,0.0000034,0.0700582,-0.0896112,-0.0000085,-0.0000017,-0.0000126,0. 1095324,-0.1093136,0.0000204,0.0000036,0.0000251,0.0308558,0.0000002,0 .0000985,-0.0000005,0.1440421,0.0426131,-0.0705298,0.0000037,-0.070110 3,-0.0895813,0.0000093,-0.0000025,0.0000107,0.1095259,-0.0003981,0.068 1694,-0.0000069,0.0562408,-0.035557,0.0000097,-0.000039,0.0000338,0.14 46877,0.1955565,-0.0000063,0.0000092,-0.0000155,0.1399177,-0.0000005,0 .0000287,-0.0000016,0.3257533,-0.0004447,-0.0681979,-0.0000057,-0.0562 587,-0.0355231,-0.000009,-0.0000255,-0.0000173,0.1446728,-0.6162578,0. 0000185,-0.000039,0.0000657,-0.251129,0.0000111,0.0000174,0.0000069,-0 .321094|Polar=70.789192,-0.0014755,66.484008,0.0002853,-0.0000111,21.4 809795|PG=C01 [X(C5H6N1)]|NImag=1||0.70225327,-0.09176198,0.64687402,- 0.00000145,0.00002838,0.11507990,-0.15813005,-0.09413331,-0.00000508,0 .71487409,0.00001263,-0.19359026,-0.00001370,-0.00009367,0.49709590,0. 00000305,-0.00000652,-0.04556937,-0.00002320,-0.00000016,0.07476155,0. 07099207,0.03371060,0.00000057,-0.15811312,-0.00000172,0.00000334,0.70 219691,-0.03374335,-0.07193516,0.00000118,0.09416624,-0.19370451,0.000 00668,0.09169637,0.64690290,0.00000032,-0.00000125,0.00349208,-0.00000 534,0.00001495,-0.04556088,-0.00000341,-0.00003015,0.11508137,-0.03942 076,-0.02097227,-0.00000068,-0.03196443,0.07623549,-0.00000335,-0.4115 8151,-0.02985661,0.00000018,0.79175726,0.00517254,0.02098587,0.0000003 7,0.04849452,-0.03644626,0.00000443,-0.02614824,-0.08233027,0.00000233 ,-0.05728788,0.63667628,0.00000215,0.00000142,-0.00346693,-0.00000514, -0.00000072,0.01241204,-0.00000249,0.00000432,-0.05052837,0.00001213,- 0.00004187,0.08734389,-0.41167900,0.02994370,-0.00000264,-0.03199162,- 0.07619992,-0.00000340,-0.03940467,0.02097528,-0.00000055,0.04645656,0 .00517215,-0.00000250,0.79190054,0.02624452,-0.08234491,-0.00000190,-0 .04847875,-0.03641631,-0.00000433,-0.00517722,0.02098837,-0.00000037,- 0.00519424,-0.07929600,-0.00000033,0.05724940,0.63660702,-0.00000155,- 0.00000125,-0.05052811,-0.00000573,-0.00000298,0.01241049,0.00000072,0 .00000007,-0.00346448,-0.00000238,-0.00000119,-0.00112616,0.00000835,0 .00003567,0.08736575,-0.12315136,0.11447918,0.00000577,0.01284916,-0.0 1286381,-0.00000051,-0.00095915,-0.00369721,-0.00000036,-0.00120652,-0 .00076854,0.00000008,-0.00912595,0.03139254,0.00000219,0.12547266,0.11 852544,-0.27684156,-0.00001470,0.01554670,-0.01708109,-0.00000086,-0.0 0426462,-0.00298000,-0.00000082,-0.00115841,-0.00029597,0.00000006,-0. 00178699,0.00186496,0.00000009,-0.12703659,0.29187736,0.00000545,-0.00 001554,-0.03356465,0.00000180,-0.00000021,0.00276666,-0.00000014,-0.00 000045,0.00459252,-0.00000051,0.00000006,-0.00013471,0.00000031,0.0000 0101,0.00047986,-0.00000714,0.00001582,0.02460369,-0.01056789,0.003133 24,0.00000141,-0.34850456,0.00005496,0.00002786,-0.01055976,-0.0031275 9,0.00000144,0.00063780,0.00228435,0.00000034,0.00063579,-0.00228771,0 .00000041,0.00068068,-0.00021787,-0.00000039,0.36726899,-0.02759335,0. 00516887,0.00000251,0.00005566,-0.05864195,0.00000007,0.02759775,0.005 16156,-0.00000258,0.00143291,-0.00620081,0.00000047,-0.00143492,-0.006 20025,-0.00000040,0.00070547,0.00111319,0.00000012,-0.00005844,0.05659 961,-0.00000454,-0.00000215,-0.00104662,0.00003833,0.00000014,-0.01393 850,-0.00000455,0.00000202,-0.00104718,0.00000044,-0.00000049,0.002663 61,0.00000051,0.00000055,0.00266243,0.,0.00000039,-0.00219303,-0.00003 050,-0.00000004,0.01289438,-0.00095640,0.00369661,-0.00000034,0.012849 22,0.01285414,-0.00000054,-0.12321679,-0.11451625,0.00000614,-0.009135 10,-0.03138971,0.00000209,-0.00120564,0.00076872,0.00000005,0.00057302 ,0.00089406,0.00000016,0.00068055,-0.00070531,0.,0.12554415,0.00426367 ,-0.00298213,0.00000083,-0.01555627,-0.01708128,0.00000090,-0.11856183 ,-0.27676887,0.00001507,0.00178910,0.00187358,-0.00000011,0.00115890,- 0.00029647,-0.00000007,-0.00089464,-0.00107349,-0.00000010,0.00021810, 0.00111348,-0.00000039,0.12707867,0.29179943,-0.00000018,0.00000045,0. 00459477,0.00000180,0.00000037,0.00276776,0.00000539,0.00001556,-0.033 56887,0.00000067,-0.00000061,0.00048073,-0.00000052,0.,-0.00013506,0.0 0000016,0.00000011,-0.00034422,-0.00000038,-0.00000014,-0.00219451,-0. 00000748,-0.00001621,0.02460597,-0.00039495,-0.00068905,-0.00000007,-0 .00405112,-0.00335598,0.00000060,-0.01073551,0.02796428,-0.00000292,-0 .15262341,0.13917787,-0.00001550,-0.00201314,-0.00221440,0.00000037,0. 00015034,0.00014410,0.00000002,-0.00063147,0.00149401,-0.00000018,0.00 076347,-0.00027413,0.00000006,0.15600138,-0.00139799,-0.00108483,-0.00 000015,-0.00108688,0.00330860,0.00000070,-0.00076228,0.00399593,-0.000 00002,0.13220292,-0.25269661,0.00002273,-0.00512412,0.00020245,0.00000 140,0.00010733,0.00003298,-0.00000016,-0.00021002,0.00020220,-0.000000 03,0.00030042,0.00075333,-0.00000047,-0.14183254,0.27303904,0.00000015 ,-0.00000067,-0.00024995,-0.00000127,0.00000166,0.00651084,0.00000226, -0.00000205,0.00200103,-0.00001771,0.00002641,-0.02178393,0.,0.0000010 3,0.00251551,0.00000004,0.00000012,-0.00098459,0.00000002,0.00000029,0 .00149283,0.00000013,-0.00000032,-0.00505150,0.00001660,-0.00002489,0. 01659758,0.00075891,0.00293447,0.00000043,0.00148599,0.00000013,0.0000 0040,0.00075762,-0.00293744,0.00000040,-0.00933873,0.00466377,-0.00000 027,-0.00933171,-0.00465760,-0.00000033,-0.00056895,-0.00037650,-0.000 00002,-0.00002476,0.00000005,-0.00000011,-0.00056935,0.00037673,-0.000 00001,0.00105213,0.00015822,-0.00000015,0.48595677,0.00056737,-0.00756 172,-0.00000073,-0.00000038,0.00097658,0.,-0.00056914,-0.00756070,0.00 000069,-0.03210653,0.00839354,0.00000112,0.03211281,0.00838447,-0.0000 0098,0.00161054,0.00013615,0.00000017,0.00000003,0.00018447,0.,-0.0016 1040,0.00013649,-0.00000017,0.00047118,0.00025805,0.00000002,-0.000059 75,0.06862291,-0.00000122,-0.00000058,0.00093310,0.00000087,0.00000002 ,-0.00013229,-0.00000107,0.00000060,0.00093270,0.00000155,0.00000079,- 0.00712238,0.00000191,-0.00000071,-0.00712222,-0.00000012,0.00000003,0 .00170365,-0.00000005,0.,-0.00063485,-0.00000011,-0.00000003,0.0017031 6,0.00000006,-0.00000051,0.00013639,-0.00003068,0.00000028,-0.00009953 ,-0.01074493,-0.02796022,-0.00000233,-0.00404947,0.00335904,0.00000059 ,-0.00039427,0.00068855,-0.00000007,-0.00201058,0.00221537,0.00000034, -0.15271705,-0.13920898,-0.00001195,0.00076350,0.00027434,0.00000003,- 0.00063195,-0.00149384,-0.00000022,0.00015029,-0.00014418,0.00000001,0 .00047414,0.00084299,-0.00000007,0.00105207,-0.00047111,0.,0.15609922, 0.00076759,0.00400555,0.00000005,0.00108849,0.00330686,-0.00000059,0.0 0139843,-0.00108544,0.00000015,0.00512439,0.00019948,-0.00000113,-0.13 223424,-0.25259459,-0.00001785,-0.00030041,0.00075328,0.00000038,0.000 21032,0.00020260,0.00000003,-0.00010736,0.00003306,0.00000014,-0.00084 357,-0.00111719,-0.00000012,-0.00015850,0.00025819,0.00000042,0.141869 36,0.27293566,0.00000057,0.00000069,0.00200382,-0.00000115,-0.00000026 ,0.00651247,0.00000066,0.00000011,-0.00024994,0.00000003,-0.00000056,0 .00251644,-0.00001250,-0.00001955,-0.02179480,0.00000015,0.00000032,-0 .00505238,-0.00000001,-0.00000031,0.00149225,0.00000005,-0.00000012,-0 .00098489,-0.00000009,0.00000009,-0.00027328,-0.00000016,0.,0.00013588 ,0.00001276,0.00001957,0.01660335,-0.01895889,0.04761904,0.00000442,-0 .00525408,-0.00000129,-0.00000483,-0.01898182,-0.04761226,0.00000417,- 0.18157059,-0.09158621,0.00000877,-0.18152411,0.09156372,0.00000984,-0 .00547743,-0.00054366,0.00000044,0.00101659,0.,0.00000083,-0.00547741, 0.00054588,0.00000046,0.01200814,0.01680195,0.,-0.47123000,0.00005536, 0.00002885,0.01200904,-0.01681449,-0.00000032,0.86344057,-0.00105710,- 0.04069374,-0.00000214,-0.00000234,0.04827369,-0.00000032,0.00108190,- 0.04068382,0.00000200,-0.07020888,-0.21086283,0.00001402,0.07016796,-0 .21089876,-0.00001248,-0.00273388,0.00249418,-0.00000110,0.00000063,0. 00129702,-0.00000003,0.00273641,0.00249288,0.00000098,-0.02004179,-0.0 2689396,-0.00000146,0.00005643,-0.07222843,-0.00000032,0.02002870,-0.0 2689748,0.00000002,-0.00002805,0.57460125,-0.00000274,-0.00000299,0.00 832196,0.00000412,0.00000088,-0.01294075,-0.00000130,0.00000212,0.0083 2003,0.00000963,0.00001033,-0.02125424,0.00001103,-0.00001107,-0.02126 320,-0.00000027,-0.00000057,0.00812721,-0.00000014,0.00000001,-0.00015 083,-0.00000014,0.00000056,0.00812666,0.00000104,0.00000131,-0.0009109 1,0.00003050,-0.00000039,0.00956639,0.00000090,-0.00000105,-0.00090891 ,-0.00005264,0.00000084,0.01496659||0.00010136,0.00002157,0.00000088,- 0.00009350,-0.00002757,-0.00000685,0.00007551,0.00000934,0.00000222,-0 .00006442,0.00012306,-0.00000034,-0.00008085,-0.00012383,0.00000216,0. 00003758,0.00002816,-0.00000030,0.00001086,0.00000309,0.00000316,0.000 04020,-0.00003100,-0.00000047,-0.00000085,-0.00007081,0.00000153,-0.00 015329,0.00000141,-0.00000100,0.00000171,0.00006959,0.00000069,0.00012 567,-0.00000300,-0.00000167|||@ NOTHING PUZZLES ME MORE THAN TIME AND SPACE; AND YET NOTHING TROUBLES ME LESS -- CHARLES LAMB (1810) Job cpu time: 0 days 0 hours 9 minutes 49.0 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 24 23:29:45 2013.