Entering Link 1 = C:\G09W\l1.exe PID= 2124. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 20-Nov-2012 ****************************************** ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 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=-5,75=-5/1,2,3; 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; ------------- pyridine freq ------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.66694 1.19023 0. C 0.71673 1.21172 0. C 1.41546 0.00002 0. C 0.71676 -1.2117 0. C -0.66691 -1.19025 0. H -2.32595 -0.00003 0. H -1.28563 2.0794 0. H 1.23467 2.16345 0.00001 H 2.5007 0.00003 0. H 1.23472 -2.16342 -0.00001 H -1.28558 -2.07944 0. N -1.30908 -0.00002 0. 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 -0.666942 1.190233 0.000002 2 6 0 0.716731 1.211722 0.000003 3 6 0 1.415461 0.000017 0.000000 4 6 0 0.716764 -1.211704 -0.000003 5 6 0 -0.666913 -1.190247 -0.000002 6 1 0 -2.325951 -0.000029 0.000000 7 1 0 -1.285633 2.079404 0.000004 8 1 0 1.234666 2.163451 0.000005 9 1 0 2.500703 0.000033 0.000000 10 1 0 1.234717 -2.163422 -0.000005 11 1 0 -1.285577 -2.079438 -0.000004 12 7 0 -1.309076 -0.000017 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383840 0.000000 3 C 2.398545 1.398733 0.000000 4 C 2.771993 2.423426 1.398730 0.000000 5 C 2.380480 2.771990 2.398543 1.383843 0.000000 6 H 2.041821 3.275096 3.741412 3.275099 2.041819 7 H 1.083238 2.182277 3.408777 3.852400 3.327677 8 H 2.136180 1.083533 2.170975 3.414659 3.855294 9 H 3.383866 2.156559 1.085242 2.156559 3.383867 10 H 3.855296 3.414661 2.170976 1.083532 2.136180 11 H 3.327681 3.852398 3.408774 2.182277 1.083239 12 N 1.352417 2.360552 2.724537 2.360554 1.352413 6 7 8 9 10 6 H 0.000000 7 H 2.325146 0.000000 8 H 4.166370 2.521700 0.000000 9 H 4.826654 4.319737 2.506637 0.000000 10 H 4.166368 4.934951 4.326873 2.506643 0.000000 11 H 2.325149 4.158842 4.934950 4.319736 2.521693 12 N 1.016875 2.079553 3.339344 3.809779 3.339342 11 12 11 H 0.000000 12 N 2.079554 0.000000 Stoichiometry C5H6N(1+) 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 -0.666956 1.190225 0.000002 2 6 0 0.716717 1.211730 0.000003 3 6 0 1.415461 0.000034 0.000000 4 6 0 0.716778 -1.211696 -0.000003 5 6 0 -0.666899 -1.190255 -0.000002 6 1 0 -2.325951 -0.000057 0.000000 7 1 0 -1.285658 2.079389 0.000004 8 1 0 1.234641 2.163465 0.000005 9 1 0 2.500703 0.000062 0.000000 10 1 0 1.234743 -2.163408 -0.000005 11 1 0 -1.285552 -2.079453 -0.000004 12 7 0 -1.309076 -0.000033 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831698 5.6655202 2.8618702 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 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9885363442 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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: 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 1-A. 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. Keep R1 ints in memory in canonical form, NReq=27634382. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD returned Info= 11131 IAlg= 4 N= 120 NDim= 120 NE2= 57344 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.668060917 A.U. after 12 cycles Convg = 0.7597D-08 -V/T = 2.0101 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 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. Keep R1 ints in memory in canonical form, NReq=27182135. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 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. 22 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= 2.18D-14 3.30D-08. Inverted reduced A of dimension 205 with in-core refinement. Isotropic polarizability for W= 0.000000 49.06 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: 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 1-A. Alpha occ. eigenvalues -- -14.63690 -10.45807 -10.45806 -10.41807 -10.40822 Alpha occ. eigenvalues -- -10.40821 -1.21400 -1.02631 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79009 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65085 -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 0.34488 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 0.60566 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 2.06877 2.08232 Alpha virt. eigenvalues -- 2.13637 2.15860 2.16470 2.19600 2.20174 Alpha virt. eigenvalues -- 2.20810 2.22523 2.22923 2.26428 2.26479 Alpha virt. eigenvalues -- 2.27923 2.36176 2.39382 2.39822 2.45313 Alpha virt. eigenvalues -- 2.57584 2.60413 2.61734 2.83153 2.85811 Alpha virt. eigenvalues -- 2.90814 3.03117 3.03178 3.04319 3.17194 Alpha virt. eigenvalues -- 3.28334 3.32208 3.75444 3.86415 3.94836 Alpha virt. eigenvalues -- 3.98238 4.13668 4.22311 4.57601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.712185 0.544371 -0.034422 -0.035865 -0.053537 -0.027770 2 C 0.544371 4.781446 0.514058 -0.018861 -0.035865 0.003909 3 C -0.034422 0.514058 4.757779 0.514060 -0.034422 -0.000051 4 C -0.035865 -0.018861 0.514060 4.781446 0.544368 0.003909 5 C -0.053537 -0.035865 -0.034422 0.544368 4.712185 -0.027771 6 H -0.027770 0.003909 -0.000051 0.003909 -0.027771 0.358366 7 H 0.382042 -0.024918 0.003233 0.000146 0.003086 -0.004808 8 H -0.034452 0.384663 -0.026777 0.003884 0.000292 -0.000105 9 H 0.004486 -0.034069 0.381149 -0.034069 0.004486 0.000013 10 H 0.000292 0.003884 -0.026777 0.384663 -0.034452 -0.000105 11 H 0.003086 0.000146 0.003233 -0.024918 0.382042 -0.004808 12 N 0.360818 -0.013200 -0.042681 -0.013200 0.360820 0.357177 7 8 9 10 11 12 1 C 0.382042 -0.034452 0.004486 0.000292 0.003086 0.360818 2 C -0.024918 0.384663 -0.034069 0.003884 0.000146 -0.013200 3 C 0.003233 -0.026777 0.381149 -0.026777 0.003233 -0.042681 4 C 0.000146 0.003884 -0.034069 0.384663 -0.024918 -0.013200 5 C 0.003086 0.000292 0.004486 -0.034452 0.382042 0.360820 6 H -0.004808 -0.000105 0.000013 -0.000105 -0.004808 0.357177 7 H 0.473724 -0.003077 -0.000107 0.000009 -0.000135 -0.040620 8 H -0.003077 0.487327 -0.004567 -0.000109 0.000009 0.003384 9 H -0.000107 -0.004567 0.496743 -0.004567 -0.000107 -0.000012 10 H 0.000009 -0.000109 -0.004567 0.487327 -0.003077 0.003384 11 H -0.000135 0.000009 -0.000107 -0.003077 0.473724 -0.040620 12 N -0.040620 0.003384 -0.000012 0.003384 -0.040620 6.537346 Mulliken atomic charges: 1 1 C 0.178767 2 C -0.105564 3 C -0.008382 4 C -0.105564 5 C 0.178768 6 H 0.342044 7 H 0.211425 8 H 0.189528 9 H 0.190622 10 H 0.189527 11 H 0.211425 12 N -0.472597 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.390192 2 C 0.083963 3 C 0.182240 4 C 0.083964 5 C 0.390193 12 N -0.130552 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C 0.165102 2 C -0.103728 3 C 0.203265 4 C -0.103731 5 C 0.165105 6 H 0.299572 7 H 0.123619 8 H 0.112769 9 H 0.103512 10 H 0.112769 11 H 0.123619 12 N -0.201874 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.288721 2 C 0.009041 3 C 0.306778 4 C 0.009038 5 C 0.288724 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 0.097698 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 433.1674 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8723 Y= -0.0001 Z= 0.0000 Tot= 1.8723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7606 YY= -20.5270 ZZ= -35.4044 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4701 YY= 3.7037 ZZ= -11.1738 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.2120 YYY= -0.0003 ZZZ= 0.0000 XYY= -2.8374 XXY= -0.0001 XXZ= 0.0000 XZZ= -1.7580 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.6019 YYYY= -204.4159 ZZZZ= -34.0052 XXXY= 0.0006 XXXZ= 0.0000 YYYX= 0.0003 YYYZ= -0.0001 ZZZX= 0.0000 ZZZY= -0.0003 XXYY= -64.6871 XXZZ= -51.4860 YYZZ= -53.7600 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 2.159885363442D+02 E-N=-9.985003260374D+02 KE= 2.461911054065D+02 Exact polarizability: 62.431 0.000 64.524 0.000 0.000 20.227 Approx polarizability: 107.320 0.000 108.847 0.000 0.000 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 --- -9.3794 -2.9068 -0.0007 0.0009 0.0010 0.8355 Low frequencies --- 391.8989 404.3453 620.1987 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 -- 391.8989 404.3453 620.1987 Red. masses -- 2.9458 2.7460 6.2544 Frc consts -- 0.2666 0.2645 1.4174 IR Inten -- 0.9884 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 -0.46 0.00 0.00 0.00 -0.35 0.00 0.00 7 1 0.00 0.00 0.20 0.00 0.00 0.51 0.25 -0.01 0.00 8 1 0.00 0.00 0.29 0.00 0.00 -0.40 -0.25 -0.08 0.00 9 1 0.00 0.00 -0.61 0.00 0.00 0.00 0.39 0.00 0.00 10 1 0.00 0.00 0.29 0.00 0.00 0.40 -0.25 0.08 0.00 11 1 0.00 0.00 0.20 0.00 0.00 -0.51 0.25 0.01 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 -- 645.1581 676.7417 747.6905 Red. masses -- 6.2044 1.7578 1.5815 Frc consts -- 1.5215 0.4743 0.5209 IR Inten -- 0.2823 89.6653 82.3396 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 0.00 0.19 0.00 0.00 0.00 0.27 0.00 0.00 -0.59 7 1 0.13 -0.30 0.00 0.00 0.00 0.54 0.00 0.00 -0.16 8 1 0.05 0.34 0.00 0.00 0.00 0.16 0.00 0.00 -0.51 9 1 0.00 -0.22 0.00 0.00 0.00 0.49 0.00 0.00 -0.17 10 1 -0.05 0.34 0.00 0.00 0.00 0.16 0.00 0.00 -0.51 11 1 -0.13 -0.30 0.00 0.00 0.00 0.54 0.00 0.00 -0.16 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 -- 854.0724 882.7799 991.8957 Red. masses -- 1.2254 1.2603 1.2780 Frc consts -- 0.5266 0.5787 0.7408 IR Inten -- 10.7761 0.0000 1.5299 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 0.78 0.00 0.00 0.00 0.00 0.00 -0.33 7 1 0.00 0.00 0.00 0.00 0.00 0.53 0.00 0.00 0.58 8 1 0.00 0.00 -0.33 0.00 0.00 0.46 0.00 0.00 -0.19 9 1 0.00 0.00 -0.39 0.00 0.00 0.00 0.00 0.00 -0.34 10 1 0.00 0.00 -0.33 0.00 0.00 -0.46 0.00 0.00 -0.19 11 1 0.00 0.00 0.00 0.00 0.00 -0.53 0.00 0.00 0.58 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 -- 1005.6657 1022.4368 1047.8056 Red. masses -- 1.3862 6.1855 4.2385 Frc consts -- 0.8260 3.8098 2.7417 IR Inten -- 0.0000 3.6540 0.4357 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 0.00 -0.39 0.00 0.00 0.17 0.00 0.00 7 1 0.00 0.00 -0.43 0.01 0.19 0.00 -0.45 0.02 0.00 8 1 0.00 0.00 0.55 0.24 0.32 0.00 -0.25 0.11 0.00 9 1 0.00 0.00 0.00 0.13 0.00 0.00 0.37 0.00 0.00 10 1 0.00 0.00 -0.55 0.24 -0.32 0.00 -0.25 -0.11 0.00 11 1 0.00 0.00 0.43 0.01 -0.19 0.00 -0.45 -0.02 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 -- 1052.2563 1082.1900 1087.1570 Red. masses -- 1.3586 1.9511 1.7370 Frc consts -- 0.8863 1.3463 1.2096 IR Inten -- 0.4123 2.7416 4.2171 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 0.04 -0.06 0.00 0.00 0.00 -0.38 0.00 7 1 0.00 0.00 -0.10 0.17 0.30 0.00 -0.35 -0.10 0.00 8 1 0.00 0.00 0.44 0.45 -0.37 0.00 0.32 -0.04 0.00 9 1 0.00 0.00 -0.75 -0.05 0.00 0.00 0.00 -0.56 0.00 10 1 0.00 0.00 0.44 0.45 0.37 0.00 -0.32 -0.04 0.00 11 1 0.00 0.00 -0.10 0.17 -0.30 0.00 0.35 -0.10 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 -- 1199.7329 1228.7204 1299.7960 Red. masses -- 1.0923 1.1875 1.3931 Frc consts -- 0.9264 1.0563 1.3867 IR Inten -- 2.7167 1.7794 3.1808 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 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.65 0.00 7 1 -0.12 -0.08 0.00 0.43 0.33 0.00 -0.40 -0.30 0.00 8 1 0.45 -0.25 0.00 -0.40 0.19 0.00 -0.04 0.01 0.00 9 1 0.00 0.65 0.00 0.00 0.00 0.00 0.00 -0.19 0.00 10 1 -0.45 -0.25 0.00 -0.40 -0.19 0.00 0.04 0.01 0.00 11 1 0.12 -0.08 0.00 0.43 -0.33 0.00 0.40 -0.30 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 -- 1374.0712 1416.0852 1523.6662 Red. masses -- 2.6461 1.4776 1.9693 Frc consts -- 2.9436 1.7458 2.6937 IR Inten -- 10.6746 3.0783 21.0696 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 0.00 -0.31 0.00 0.00 0.49 0.00 -0.08 0.00 0.00 7 1 0.40 0.31 0.00 0.21 0.10 0.00 -0.41 -0.22 0.00 8 1 0.15 -0.07 0.00 0.38 -0.23 0.00 -0.44 0.19 0.00 9 1 0.00 -0.44 0.00 0.00 -0.45 0.00 -0.12 0.00 0.00 10 1 -0.15 -0.07 0.00 -0.38 -0.23 0.00 -0.44 -0.19 0.00 11 1 -0.40 0.31 0.00 -0.21 0.10 0.00 -0.41 0.22 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 -- 1580.2374 1656.6337 1676.5313 Red. masses -- 2.0671 3.4728 4.7927 Frc consts -- 3.0412 5.6155 7.9369 IR Inten -- 47.8956 31.8251 33.7905 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 0.00 -0.60 0.00 0.00 0.78 0.00 -0.14 0.00 0.00 7 1 -0.25 -0.26 0.00 -0.07 0.13 0.00 -0.31 -0.35 0.00 8 1 0.04 -0.16 0.00 -0.20 0.02 0.00 0.19 -0.22 0.00 9 1 0.00 -0.48 0.00 0.00 -0.23 0.00 0.15 0.00 0.00 10 1 -0.04 -0.16 0.00 0.20 0.02 0.00 0.19 0.22 0.00 11 1 0.25 -0.26 0.00 0.07 0.13 0.00 -0.31 0.35 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 -- 3223.3246 3240.1802 3241.6973 Red. masses -- 1.0920 1.0919 1.0950 Frc consts -- 6.6846 6.7540 6.7797 IR Inten -- 0.2996 0.9866 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 -0.03 0.05 0.00 0.18 -0.26 0.00 0.20 -0.28 0.00 8 1 -0.12 -0.21 0.00 0.30 0.56 0.00 0.27 0.50 0.00 9 1 0.93 0.00 0.00 0.00 0.00 0.00 0.33 0.00 0.00 10 1 -0.12 0.21 0.00 -0.30 0.55 0.00 0.27 -0.50 0.00 11 1 -0.03 -0.05 0.00 -0.18 -0.26 0.00 0.20 0.28 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 -- 3252.4396 3253.7947 3569.7888 Red. masses -- 1.0982 1.1006 1.0806 Frc consts -- 6.8449 6.8652 8.1133 IR Inten -- 20.2782 0.3937 158.4627 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 0.00 -0.01 0.00 0.02 0.00 0.00 1.00 0.00 0.00 7 1 -0.36 0.52 0.00 -0.35 0.50 0.00 0.01 -0.01 0.00 8 1 0.15 0.27 0.00 0.17 0.30 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 10 1 -0.15 0.27 0.00 0.17 -0.30 0.00 0.00 0.00 0.00 11 1 0.36 0.52 0.00 -0.35 -0.50 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 -- 312.06782 318.54819 630.61601 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27755 0.27190 0.13735 Rotational constants (GHZ): 5.78317 5.66552 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: 563.85 581.76 892.33 928.24 973.68 (Kelvin) 1075.76 1228.82 1270.12 1427.11 1446.93 1471.06 1507.56 1513.96 1557.03 1564.17 1726.15 1767.85 1870.11 1976.98 2037.43 2192.21 2273.61 2383.52 2412.15 4637.64 4661.89 4664.07 4679.53 4681.48 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 -80.052681 Total V=0 0.445833D+13 12.649173 29.125796 Vib (Bot) 0.678616D-47 -47.168376 -108.609199 Vib (Bot) 1 0.457482D+00 -0.339626 -0.782017 Vib (Bot) 2 0.439396D+00 -0.357144 -0.822354 Vib (Bot) 3 0.235747D+00 -0.627553 -1.444995 Vib (V=0) 0.176699D+01 0.247234 0.569278 Vib (V=0) 1 0.117771D+01 0.071038 0.163571 Vib (V=0) 2 0.116563D+01 0.066562 0.153265 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 11.403417 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004828 -0.000000979 0.000000146 2 6 -0.000005225 0.000001512 -0.000000121 3 6 0.000002788 0.000000879 0.000000000 4 6 -0.000008625 -0.000001317 0.000000121 5 6 0.000007587 -0.000002037 -0.000000146 6 1 0.000000694 -0.000000091 0.000000000 7 1 -0.000000598 0.000000404 -0.000000030 8 1 0.000000739 -0.000000996 0.000000016 9 1 -0.000000060 -0.000000098 0.000000000 10 1 0.000001456 0.000000593 -0.000000016 11 1 -0.000000721 0.000000445 0.000000030 12 7 -0.000002861 0.000001685 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008625 RMS 0.000002456 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 --- 0.42020 0.71176 0.72412 0.86965 1.04796 Eigenvalues --- 1.09399 1.18860 1.19037 1.33666 1.38286 Angle between quadratic step and forces= 60.61 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 -1.26034 0.00000 0.00000 0.00000 0.00000 -1.26034 Y1 2.24921 0.00000 0.00000 0.00000 0.00000 2.24921 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.35443 -0.00001 0.00000 0.00000 -0.00001 1.35442 Y2 2.28982 0.00000 0.00000 0.00000 0.00000 2.28982 Z2 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 X3 2.67483 0.00000 0.00000 0.00000 0.00000 2.67483 Y3 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 1.35449 -0.00001 0.00000 -0.00001 -0.00001 1.35448 Y4 -2.28979 0.00000 0.00000 0.00000 0.00000 -2.28979 Z4 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -1.26028 0.00001 0.00000 0.00000 0.00000 -1.26028 Y5 -2.24924 0.00000 0.00000 0.00000 0.00000 -2.24925 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -4.39541 0.00000 0.00000 0.00000 0.00000 -4.39541 Y6 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00006 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -2.42949 0.00000 0.00000 0.00000 0.00000 -2.42950 Y7 3.92950 0.00000 0.00000 0.00000 0.00000 3.92950 Z7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X8 2.33318 0.00000 0.00000 0.00001 0.00001 2.33319 Y8 4.08833 0.00000 0.00000 -0.00001 -0.00001 4.08832 Z8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X9 4.72564 0.00000 0.00000 0.00000 0.00000 4.72564 Y9 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 2.33328 0.00000 0.00000 0.00002 0.00002 2.33329 Y10 -4.08828 0.00000 0.00000 0.00001 0.00001 -4.08826 Z10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 X11 -2.42939 0.00000 0.00000 -0.00001 -0.00001 -2.42940 Y11 -3.92957 0.00000 0.00000 0.00000 0.00000 -3.92956 Z11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 X12 -2.47380 0.00000 0.00000 0.00000 0.00000 -2.47380 Y12 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-1.123472D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-278|Freq|RB3LYP|6-31G(d,p)|C5H6N1(1+)|AM4010|20-Nov-2012 |0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine| |pyridine freq||1,1|C,-0.666942,1.190233,0.000002|C,0.716731,1.211722, 0.000003|C,1.415461,0.000017,0.|C,0.716764,-1.211704,-0.000003|C,-0.66 6913,-1.190247,-0.000002|H,-2.325951,-0.000029,0.|H,-1.285633,2.079404 ,0.000004|H,1.234666,2.163451,0.000005|H,2.500703,0.000033,0.|H,1.2347 17,-2.163422,-0.000005|H,-1.285577,-2.079438,-0.000004|N,-1.309076,-0. 000017,0.||Version=EM64W-G09RevC.01|State=1-A|HF=-248.6680609|RMSD=7.5 97e-009|RMSF=2.456e-006|ZeroPoint=0.1030848|Thermal=0.1074573|Dipole=- 0.7366341,-0.0000122,0.|DipoleDeriv=0.3548854,-0.2714139,-0.0000003,0. 1355898,0.0600668,0.,0.,0.0000001,0.0803532,-0.215919,0.377582,0.00000 07,0.1773958,-0.0545738,0.0000003,0.0000004,-0.0000001,-0.0406919,0.31 31959,0.0000003,0.,0.0000038,0.2595468,0.0000002,0.,0.0000005,0.037052 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EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 9 minutes 11.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 20 14:09:42 2012.