Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4924. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\ag3611\Desktop\Aromaticity Comp\Pyridinium_OPT_631G_SYMM.c hk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Pyridinium_OPT_SYMM ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 1.20865 -0.72911 C 0. 0. -1.42748 C 0. -1.20865 -0.72911 C 0. -1.20853 0.66434 C 0. 1.20853 0.66434 H 0. 2.16127 -1.27835 H 0. 0. -2.52713 H 0. -2.16127 -1.27835 H 0. -2.16145 1.2132 H 0. 0. 2.46223 H 0. 2.16145 1.2132 N 0. 0. 1.36247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3959 estimate D2E/DX2 ! ! R2 R(1,5) 1.3935 estimate D2E/DX2 ! ! R3 R(1,6) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3959 estimate D2E/DX2 ! ! R5 R(2,7) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3935 estimate D2E/DX2 ! ! R7 R(3,8) 1.0996 estimate D2E/DX2 ! ! R8 R(4,9) 1.0997 estimate D2E/DX2 ! ! R9 R(4,12) 1.3957 estimate D2E/DX2 ! ! R10 R(5,11) 1.0997 estimate D2E/DX2 ! ! R11 R(5,12) 1.3957 estimate D2E/DX2 ! ! R12 R(10,12) 1.0998 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.015 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0148 estimate D2E/DX2 ! ! A3 A(5,1,6) 119.9703 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.9608 estimate D2E/DX2 ! ! A5 A(1,2,7) 120.0196 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.0196 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.015 estimate D2E/DX2 ! ! A8 A(2,3,8) 120.0148 estimate D2E/DX2 ! ! A9 A(4,3,8) 119.9703 estimate D2E/DX2 ! ! A10 A(3,4,9) 119.9365 estimate D2E/DX2 ! ! A11 A(3,4,12) 120.0182 estimate D2E/DX2 ! ! A12 A(9,4,12) 120.0452 estimate D2E/DX2 ! ! A13 A(1,5,11) 119.9365 estimate D2E/DX2 ! ! A14 A(1,5,12) 120.0182 estimate D2E/DX2 ! ! A15 A(11,5,12) 120.0452 estimate D2E/DX2 ! ! A16 A(4,12,5) 119.9729 estimate D2E/DX2 ! ! A17 A(4,12,10) 120.0136 estimate D2E/DX2 ! ! A18 A(5,12,10) 120.0136 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,2,7) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,11) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,5,12) 0.0 estimate D2E/DX2 ! ! D7 D(6,1,5,11) 0.0 estimate D2E/DX2 ! ! D8 D(6,1,5,12) 180.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D11 D(7,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(7,2,3,8) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D14 D(2,3,4,12) 0.0 estimate D2E/DX2 ! ! D15 D(8,3,4,9) 0.0 estimate D2E/DX2 ! ! D16 D(8,3,4,12) 180.0 estimate D2E/DX2 ! ! D17 D(3,4,12,5) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,12,10) 180.0 estimate D2E/DX2 ! ! D19 D(9,4,12,5) 180.0 estimate D2E/DX2 ! ! D20 D(9,4,12,10) 0.0 estimate D2E/DX2 ! ! D21 D(1,5,12,4) 0.0 estimate D2E/DX2 ! ! D22 D(1,5,12,10) 180.0 estimate D2E/DX2 ! ! D23 D(11,5,12,4) 180.0 estimate D2E/DX2 ! ! D24 D(11,5,12,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.208645 -0.729112 2 6 0 0.000000 0.000000 -1.427476 3 6 0 0.000000 -1.208645 -0.729112 4 6 0 0.000000 -1.208532 0.664342 5 6 0 0.000000 1.208532 0.664342 6 1 0 0.000000 2.161265 -1.278346 7 1 0 0.000000 0.000000 -2.527130 8 1 0 0.000000 -2.161265 -1.278346 9 1 0 0.000000 -2.161447 1.213204 10 1 0 0.000000 0.000000 2.462231 11 1 0 0.000000 2.161447 1.213204 12 7 0 0.000000 0.000000 1.362470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395899 0.000000 3 C 2.417291 1.395899 0.000000 4 C 2.790065 2.415833 1.393454 0.000000 5 C 1.393454 2.415833 2.790065 2.417065 0.000000 6 H 1.099610 2.166404 3.414375 3.889675 2.163732 7 H 2.166493 1.099655 2.166493 3.412630 3.412630 8 H 3.414375 2.166404 1.099610 2.163732 3.889675 9 H 3.889745 3.412483 2.163429 1.099680 3.414383 10 H 3.412550 3.889706 3.412550 2.166323 2.166323 11 H 2.163429 3.412483 3.889745 3.414383 1.099680 12 N 2.415686 2.789945 2.415686 1.395684 1.395684 6 7 8 9 10 6 H 0.000000 7 H 2.496103 0.000000 8 H 4.322531 2.496103 0.000000 9 H 4.989355 4.319948 2.491550 0.000000 10 H 4.320068 4.989361 4.320068 2.496382 0.000000 11 H 2.491550 4.319948 4.989355 4.322894 2.496382 12 N 3.412474 3.889600 3.412474 2.166595 1.099761 11 12 11 H 0.000000 12 N 2.166595 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.208645 -0.729112 2 6 0 0.000000 0.000000 -1.427476 3 6 0 0.000000 -1.208645 -0.729112 4 6 0 0.000000 -1.208532 0.664342 5 6 0 0.000000 1.208532 0.664342 6 1 0 0.000000 2.161265 -1.278346 7 1 0 0.000000 0.000000 -2.527130 8 1 0 0.000000 -2.161265 -1.278346 9 1 0 0.000000 -2.161447 1.213204 10 1 0 0.000000 0.000000 2.462231 11 1 0 0.000000 2.161447 1.213204 12 7 0 0.000000 0.000000 1.362470 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6819253 5.4574232 2.7837060 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.7635612541 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 9.98D-04 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.657027692 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0120 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B1) (A2) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64374 -10.46343 -10.46342 -10.41749 -10.40876 Alpha occ. eigenvalues -- -10.40874 -1.18569 -1.02060 -0.98110 -0.85727 Alpha occ. eigenvalues -- -0.84527 -0.77220 -0.70193 -0.69250 -0.66035 Alpha occ. eigenvalues -- -0.64285 -0.62486 -0.57121 -0.57068 -0.50619 Alpha occ. eigenvalues -- -0.47468 Alpha virt. eigenvalues -- -0.26329 -0.21908 -0.14682 -0.07582 -0.07446 Alpha virt. eigenvalues -- -0.05116 -0.04609 -0.01193 0.01187 0.04758 Alpha virt. eigenvalues -- 0.06900 0.09323 0.10304 0.23355 0.24953 Alpha virt. eigenvalues -- 0.30637 0.31415 0.33525 0.35289 0.38682 Alpha virt. eigenvalues -- 0.39397 0.39804 0.40165 0.41186 0.43910 Alpha virt. eigenvalues -- 0.45832 0.49208 0.56405 0.58605 0.60698 Alpha virt. eigenvalues -- 0.62071 0.63172 0.64211 0.70218 0.71105 Alpha virt. eigenvalues -- 0.76161 0.78540 0.87026 0.88979 0.94082 Alpha virt. eigenvalues -- 0.95926 1.02176 1.03481 1.06398 1.16732 Alpha virt. eigenvalues -- 1.17456 1.19796 1.20010 1.21943 1.26628 Alpha virt. eigenvalues -- 1.49418 1.51164 1.54313 1.65728 1.66651 Alpha virt. eigenvalues -- 1.70244 1.72669 1.75302 1.76028 1.76087 Alpha virt. eigenvalues -- 1.81174 1.84902 1.85583 2.05333 2.06784 Alpha virt. eigenvalues -- 2.09668 2.11050 2.13014 2.17409 2.18568 Alpha virt. eigenvalues -- 2.18897 2.22836 2.23577 2.24412 2.26337 Alpha virt. eigenvalues -- 2.26421 2.35300 2.36946 2.38588 2.42132 Alpha virt. eigenvalues -- 2.52872 2.57159 2.57336 2.76525 2.79972 Alpha virt. eigenvalues -- 2.85583 2.92747 3.00613 3.01070 3.10898 Alpha virt. eigenvalues -- 3.23411 3.26176 3.68938 3.86573 3.93897 Alpha virt. eigenvalues -- 3.95828 4.11422 4.20749 4.53099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.781780 0.515558 -0.025561 -0.032288 0.543739 0.381123 2 C 0.515558 4.757220 0.515558 -0.034009 -0.034009 -0.027451 3 C -0.025561 0.515558 4.781780 0.543739 -0.032288 0.004059 4 C -0.032288 -0.034009 0.543739 4.725957 -0.051099 0.000191 5 C 0.543739 -0.034009 -0.032288 -0.051099 4.725957 -0.033175 6 H 0.381123 -0.027451 0.004059 0.000191 -0.033175 0.489759 7 H -0.033183 0.377306 -0.033183 0.004330 0.004330 -0.004596 8 H 0.004059 -0.027451 0.381123 -0.033175 0.000191 -0.000116 9 H 0.000179 0.003367 -0.026291 0.378330 0.002348 0.000007 10 H 0.002662 -0.000011 0.002662 -0.023460 -0.023460 -0.000074 11 H -0.026291 0.003367 0.000179 0.002348 0.378330 -0.003353 12 N -0.012850 -0.040698 -0.012850 0.340933 0.340933 0.003090 7 8 9 10 11 12 1 C -0.033183 0.004059 0.000179 0.002662 -0.026291 -0.012850 2 C 0.377306 -0.027451 0.003367 -0.000011 0.003367 -0.040698 3 C -0.033183 0.381123 -0.026291 0.002662 0.000179 -0.012850 4 C 0.004330 -0.033175 0.378330 -0.023460 0.002348 0.340933 5 C 0.004330 0.000191 0.002348 -0.023460 0.378330 0.340933 6 H -0.004596 -0.000116 0.000007 -0.000074 -0.003353 0.003090 7 H 0.498559 -0.004596 -0.000109 0.000009 -0.000109 -0.000018 8 H -0.004596 0.489759 -0.003353 -0.000074 0.000007 0.003090 9 H -0.000109 -0.003353 0.470232 -0.002992 -0.000086 -0.035921 10 H 0.000009 -0.000074 -0.002992 0.352627 -0.002992 0.332688 11 H -0.000109 0.000007 -0.000086 -0.002992 0.470232 -0.035921 12 N -0.000018 0.003090 -0.035921 0.332688 -0.035921 6.630647 Mulliken charges: 1 1 C -0.098928 2 C -0.008747 3 C -0.098928 4 C 0.178203 5 C 0.178203 6 H 0.190535 7 H 0.191258 8 H 0.190535 9 H 0.214289 10 H 0.362414 11 H 0.214289 12 N -0.513124 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.091607 2 C 0.182511 3 C 0.091607 4 C 0.392492 5 C 0.392492 12 N -0.150710 Electronic spatial extent (au): = 443.7048 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8953 Tot= 1.8953 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7720 YY= -20.0792 ZZ= -15.9605 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8348 YY= 3.8580 ZZ= 7.9768 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 15.5800 XYY= 0.0000 XXY= 0.0000 XXZ= 1.4792 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.7470 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.5716 YYYY= -204.1372 ZZZZ= -169.4799 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -55.1123 XXZZ= -53.7360 YYZZ= -67.3665 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.127635612541D+02 E-N=-9.918632052129D+02 KE= 2.457125113932D+02 Symmetry A1 KE= 1.599164551329D+02 Symmetry A2 KE= 2.332774685865D+00 Symmetry B1 KE= 5.010003270956D+00 Symmetry B2 KE= 7.845327830350D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.005644536 0.002361333 2 6 0.000000000 0.000000000 -0.008219410 3 6 0.000000000 -0.005644536 0.002361333 4 6 0.000000000 0.013560163 0.010668664 5 6 0.000000000 -0.013560163 0.010668664 6 1 0.000000000 -0.007573412 0.008066806 7 1 0.000000000 0.000000000 0.009536853 8 1 0.000000000 0.007573412 0.008066806 9 1 0.000000000 0.013904453 0.001973935 10 1 0.000000000 0.000000000 -0.055730680 11 1 0.000000000 -0.013904453 0.001973935 12 7 0.000000000 0.000000000 0.008271759 ------------------------------------------------------------------- Cartesian Forces: Max 0.055730680 RMS 0.011355898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055730680 RMS 0.011850721 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01749 0.01834 0.01941 0.01980 0.02082 Eigenvalues --- 0.02143 0.02152 0.02159 0.02162 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33709 0.33718 Eigenvalues --- 0.33718 0.33720 0.33725 0.33725 0.42005 Eigenvalues --- 0.42220 0.46324 0.46325 0.46466 0.46723 RFO step: Lambda=-2.03033290D-02 EMin= 1.74887565D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05333011 RMS(Int)= 0.00105085 Iteration 2 RMS(Cart)= 0.00122733 RMS(Int)= 0.00013087 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00013087 ClnCor: largest displacement from symmetrization is 4.39D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63787 0.00005 0.00000 0.00394 0.00374 2.64161 R2 2.63325 -0.01109 0.00000 -0.02274 -0.02274 2.61051 R3 2.07796 -0.01059 0.00000 -0.02962 -0.02962 2.04834 R4 2.63787 0.00005 0.00000 0.00394 0.00374 2.64161 R5 2.07805 -0.00954 0.00000 -0.02668 -0.02668 2.05137 R6 2.63325 -0.01109 0.00000 -0.02274 -0.02274 2.61051 R7 2.07796 -0.01059 0.00000 -0.02962 -0.02962 2.04834 R8 2.07809 -0.01106 0.00000 -0.03095 -0.03095 2.04715 R9 2.63746 -0.03770 0.00000 -0.08177 -0.08157 2.55589 R10 2.07809 -0.01106 0.00000 -0.03095 -0.03095 2.04715 R11 2.63746 -0.03770 0.00000 -0.08177 -0.08157 2.55589 R12 2.07825 -0.05573 0.00000 -0.15594 -0.15594 1.92231 A1 2.09466 -0.00453 0.00000 -0.01105 -0.01126 2.08340 A2 2.09465 0.00560 0.00000 0.02400 0.02410 2.11875 A3 2.09388 -0.00106 0.00000 -0.01295 -0.01284 2.08103 A4 2.09371 -0.00536 0.00000 -0.00667 -0.00708 2.08663 A5 2.09474 0.00268 0.00000 0.00333 0.00354 2.09828 A6 2.09474 0.00268 0.00000 0.00333 0.00354 2.09828 A7 2.09466 -0.00453 0.00000 -0.01105 -0.01126 2.08340 A8 2.09465 0.00560 0.00000 0.02400 0.02410 2.11875 A9 2.09388 -0.00106 0.00000 -0.01295 -0.01284 2.08103 A10 2.09329 0.00923 0.00000 0.05476 0.05466 2.14795 A11 2.09471 -0.00048 0.00000 -0.00983 -0.00962 2.08510 A12 2.09518 -0.00875 0.00000 -0.04494 -0.04504 2.05014 A13 2.09329 0.00923 0.00000 0.05476 0.05466 2.14795 A14 2.09471 -0.00048 0.00000 -0.00983 -0.00962 2.08510 A15 2.09518 -0.00875 0.00000 -0.04494 -0.04504 2.05014 A16 2.09392 0.01540 0.00000 0.04843 0.04883 2.14275 A17 2.09463 -0.00770 0.00000 -0.02421 -0.02441 2.07022 A18 2.09463 -0.00770 0.00000 -0.02421 -0.02441 2.07022 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.055731 0.000450 NO RMS Force 0.011851 0.000300 NO Maximum Displacement 0.262598 0.001800 NO RMS Displacement 0.053460 0.001200 NO Predicted change in Energy=-1.075570D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.207875 -0.722987 2 6 0 0.000000 0.000000 -1.426620 3 6 0 0.000000 -1.207875 -0.722987 4 6 0 0.000000 -1.187323 0.658282 5 6 0 0.000000 1.187323 0.658282 6 1 0 0.000000 2.161521 -1.238233 7 1 0 0.000000 0.000000 -2.512158 8 1 0 0.000000 -2.161521 -1.238233 9 1 0 0.000000 -2.086259 1.262813 10 1 0 0.000000 0.000000 2.323270 11 1 0 0.000000 2.086259 1.262813 12 7 0 0.000000 0.000000 1.306028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397878 0.000000 3 C 2.415750 1.397878 0.000000 4 C 2.764937 2.399281 1.381422 0.000000 5 C 1.381422 2.399281 2.764937 2.374646 0.000000 6 H 1.083937 2.169715 3.408564 3.848575 2.132095 7 H 2.158726 1.085538 2.158726 3.385473 3.385473 8 H 3.408564 2.169715 1.083937 2.132095 3.848575 9 H 3.846391 3.403752 2.171396 1.083303 3.328934 10 H 3.276987 3.749890 3.276987 2.044975 2.044975 11 H 2.171396 3.403752 3.846391 3.328934 1.083303 12 N 2.361327 2.732648 2.361327 1.352521 1.352521 6 7 8 9 10 6 H 0.000000 7 H 2.508996 0.000000 8 H 4.323043 2.508996 0.000000 9 H 4.929389 4.313106 2.502178 0.000000 10 H 4.166111 4.835428 4.166111 2.340309 0.000000 11 H 2.502178 4.313106 4.929389 4.172519 2.340309 12 N 3.338479 3.818187 3.338479 2.086707 1.017242 11 12 11 H 0.000000 12 N 2.086707 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.207875 -0.715226 2 6 0 0.000000 0.000000 -1.418859 3 6 0 0.000000 -1.207875 -0.715226 4 6 0 0.000000 -1.187323 0.666042 5 6 0 0.000000 1.187323 0.666042 6 1 0 0.000000 2.161521 -1.230472 7 1 0 0.000000 0.000000 -2.504398 8 1 0 0.000000 -2.161521 -1.230472 9 1 0 0.000000 -2.086259 1.270574 10 1 0 0.000000 0.000000 2.331031 11 1 0 0.000000 2.086259 1.270574 12 7 0 0.000000 0.000000 1.313789 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8063308 5.6558756 2.8650579 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 216.0979973844 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 9.10D-04 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ag3611\Desktop\Aromaticity Comp\Pyridinium_OPT_631G_SYMM.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.667989019 A.U. after 13 cycles NFock= 13 Conv=0.16D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.001242153 -0.002855188 2 6 0.000000000 0.000000000 0.000757334 3 6 0.000000000 -0.001242153 -0.002855188 4 6 0.000000000 -0.001361616 0.001596162 5 6 0.000000000 0.001361616 0.001596162 6 1 0.000000000 -0.000165204 0.000097648 7 1 0.000000000 0.000000000 0.000301751 8 1 0.000000000 0.000165204 0.000097648 9 1 0.000000000 0.000909027 0.001331472 10 1 0.000000000 0.000000000 -0.000344819 11 1 0.000000000 -0.000909027 0.001331472 12 7 0.000000000 0.000000000 -0.001054454 ------------------------------------------------------------------- Cartesian Forces: Max 0.002855188 RMS 0.000991084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002222078 RMS 0.000779557 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.10D-02 DEPred=-1.08D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 5.0454D-01 7.2672D-01 Trust test= 1.02D+00 RLast= 2.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01749 0.01827 0.01955 0.01995 0.02079 Eigenvalues --- 0.02143 0.02152 0.02159 0.02162 0.15734 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16034 Eigenvalues --- 0.21772 0.22000 0.22035 0.33714 0.33717 Eigenvalues --- 0.33718 0.33724 0.33725 0.34739 0.41762 Eigenvalues --- 0.42200 0.46317 0.46325 0.46462 0.48266 RFO step: Lambda=-1.25269102D-04 EMin= 1.74887565D-02 Quartic linear search produced a step of 0.02192. Iteration 1 RMS(Cart)= 0.00535942 RMS(Int)= 0.00003102 Iteration 2 RMS(Cart)= 0.00003269 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000318 ClnCor: largest displacement from symmetrization is 7.95D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64161 0.00099 0.00008 0.00224 0.00232 2.64392 R2 2.61051 0.00222 -0.00050 0.00533 0.00483 2.61534 R3 2.04834 -0.00019 -0.00065 0.00008 -0.00057 2.04777 R4 2.64161 0.00099 0.00008 0.00224 0.00232 2.64392 R5 2.05137 -0.00030 -0.00058 -0.00032 -0.00091 2.05046 R6 2.61051 0.00222 -0.00050 0.00533 0.00483 2.61534 R7 2.04834 -0.00019 -0.00065 0.00008 -0.00057 2.04777 R8 2.04715 -0.00001 -0.00068 0.00065 -0.00003 2.04712 R9 2.55589 -0.00027 -0.00179 0.00097 -0.00082 2.55508 R10 2.04715 -0.00001 -0.00068 0.00065 -0.00003 2.04712 R11 2.55589 -0.00027 -0.00179 0.00097 -0.00082 2.55508 R12 1.92231 -0.00034 -0.00342 0.00241 -0.00101 1.92130 A1 2.08340 -0.00091 -0.00025 -0.00367 -0.00392 2.07948 A2 2.11875 0.00046 0.00053 0.00137 0.00190 2.12065 A3 2.08103 0.00045 -0.00028 0.00230 0.00202 2.08305 A4 2.08663 0.00119 -0.00016 0.00622 0.00606 2.09269 A5 2.09828 -0.00059 0.00008 -0.00311 -0.00303 2.09525 A6 2.09828 -0.00059 0.00008 -0.00311 -0.00303 2.09525 A7 2.08340 -0.00091 -0.00025 -0.00367 -0.00392 2.07948 A8 2.11875 0.00046 0.00053 0.00137 0.00190 2.12065 A9 2.08103 0.00045 -0.00028 0.00230 0.00202 2.08305 A10 2.14795 0.00191 0.00120 0.01037 0.01157 2.15952 A11 2.08510 -0.00052 -0.00021 -0.00247 -0.00267 2.08242 A12 2.05014 -0.00139 -0.00099 -0.00791 -0.00890 2.04125 A13 2.14795 0.00191 0.00120 0.01037 0.01157 2.15952 A14 2.08510 -0.00052 -0.00021 -0.00247 -0.00267 2.08242 A15 2.05014 -0.00139 -0.00099 -0.00791 -0.00890 2.04125 A16 2.14275 0.00168 0.00107 0.00604 0.00712 2.14987 A17 2.07022 -0.00084 -0.00054 -0.00302 -0.00356 2.06666 A18 2.07022 -0.00084 -0.00054 -0.00302 -0.00356 2.06666 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002222 0.000450 NO RMS Force 0.000780 0.000300 NO Maximum Displacement 0.020687 0.001800 NO RMS Displacement 0.005357 0.001200 NO Predicted change in Energy=-7.115609D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.211062 -0.725721 2 6 0 0.000000 0.000000 -1.426306 3 6 0 0.000000 -1.211062 -0.725721 4 6 0 0.000000 -1.189243 0.658085 5 6 0 0.000000 1.189243 0.658085 6 1 0 0.000000 2.163857 -1.241902 7 1 0 0.000000 0.000000 -2.511364 8 1 0 0.000000 -2.163857 -1.241902 9 1 0 0.000000 -2.080567 1.273760 10 1 0 0.000000 0.000000 2.318102 11 1 0 0.000000 2.080567 1.273760 12 7 0 0.000000 0.000000 1.301393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399104 0.000000 3 C 2.422124 1.399104 0.000000 4 C 2.770628 2.399788 1.383978 0.000000 5 C 1.383978 2.399788 2.770628 2.378485 0.000000 6 H 1.083633 2.171700 3.414165 3.853989 2.135374 7 H 2.157590 1.085058 2.157590 3.385219 3.385219 8 H 3.414165 2.171700 1.083633 2.135374 3.853989 9 H 3.851330 3.408682 2.180358 1.083289 3.327267 10 H 3.275901 3.744408 3.275901 2.042046 2.042046 11 H 2.180358 3.408682 3.851330 3.327267 1.083289 12 N 2.361326 2.727699 2.361326 1.352088 1.352088 6 7 8 9 10 6 H 0.000000 7 H 2.508747 0.000000 8 H 4.327714 2.508747 0.000000 9 H 4.933932 4.319250 2.517040 0.000000 10 H 4.166042 4.829466 4.166042 2.327962 0.000000 11 H 2.517040 4.319250 4.933932 4.161133 2.327962 12 N 3.339255 3.812757 3.339255 2.080750 1.016709 11 12 11 H 0.000000 12 N 2.080750 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.211062 -0.716668 2 6 0 0.000000 0.000000 -1.417253 3 6 0 0.000000 -1.211062 -0.716668 4 6 0 0.000000 -1.189243 0.667138 5 6 0 0.000000 1.189243 0.667138 6 1 0 0.000000 2.163857 -1.232849 7 1 0 0.000000 0.000000 -2.502311 8 1 0 0.000000 -2.163857 -1.232849 9 1 0 0.000000 -2.080567 1.282813 10 1 0 0.000000 0.000000 2.327155 11 1 0 0.000000 2.080567 1.282813 12 7 0 0.000000 0.000000 1.310445 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7885710 5.6588402 2.8614852 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9783021315 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 9.13D-04 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ag3611\Desktop\Aromaticity Comp\Pyridinium_OPT_631G_SYMM.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.668069189 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000126816 -0.000212245 2 6 0.000000000 0.000000000 0.000937815 3 6 0.000000000 0.000126816 -0.000212245 4 6 0.000000000 -0.000631606 -0.000314800 5 6 0.000000000 0.000631606 -0.000314800 6 1 0.000000000 -0.000088452 -0.000052663 7 1 0.000000000 0.000000000 -0.000093198 8 1 0.000000000 0.000088452 -0.000052663 9 1 0.000000000 0.000202154 0.000249162 10 1 0.000000000 0.000000000 0.000136927 11 1 0.000000000 -0.000202154 0.000249162 12 7 0.000000000 0.000000000 -0.000320452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000937815 RMS 0.000255768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000501095 RMS 0.000170096 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.02D-05 DEPred=-7.12D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-02 DXNew= 8.4853D-01 7.8158D-02 Trust test= 1.13D+00 RLast= 2.61D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.01749 0.01826 0.01958 0.01998 0.02078 Eigenvalues --- 0.02143 0.02152 0.02159 0.02162 0.13210 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16183 Eigenvalues --- 0.20171 0.22000 0.22032 0.33706 0.33718 Eigenvalues --- 0.33718 0.33725 0.33758 0.35070 0.42230 Eigenvalues --- 0.43659 0.46325 0.46461 0.46750 0.50284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.71929149D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18869 -0.18869 Iteration 1 RMS(Cart)= 0.00144546 RMS(Int)= 0.00000219 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 8.32D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64392 -0.00026 0.00044 -0.00109 -0.00065 2.64327 R2 2.61534 -0.00016 0.00091 -0.00114 -0.00023 2.61511 R3 2.04777 -0.00005 -0.00011 -0.00011 -0.00022 2.04755 R4 2.64392 -0.00026 0.00044 -0.00109 -0.00065 2.64327 R5 2.05046 0.00009 -0.00017 0.00046 0.00029 2.05075 R6 2.61534 -0.00016 0.00091 -0.00114 -0.00023 2.61511 R7 2.04777 -0.00005 -0.00011 -0.00011 -0.00022 2.04755 R8 2.04712 -0.00002 -0.00001 -0.00009 -0.00010 2.04702 R9 2.55508 0.00020 -0.00015 0.00065 0.00050 2.55558 R10 2.04712 -0.00002 -0.00001 -0.00009 -0.00010 2.04702 R11 2.55508 0.00020 -0.00015 0.00065 0.00050 2.55558 R12 1.92130 0.00014 -0.00019 0.00059 0.00040 1.92170 A1 2.07948 -0.00015 -0.00074 -0.00036 -0.00110 2.07838 A2 2.12065 -0.00002 0.00036 -0.00049 -0.00014 2.12051 A3 2.08305 0.00017 0.00038 0.00085 0.00123 2.08429 A4 2.09269 0.00050 0.00114 0.00152 0.00266 2.09535 A5 2.09525 -0.00025 -0.00057 -0.00076 -0.00133 2.09392 A6 2.09525 -0.00025 -0.00057 -0.00076 -0.00133 2.09392 A7 2.07948 -0.00015 -0.00074 -0.00036 -0.00110 2.07838 A8 2.12065 -0.00002 0.00036 -0.00049 -0.00014 2.12051 A9 2.08305 0.00017 0.00038 0.00085 0.00123 2.08429 A10 2.15952 0.00046 0.00218 0.00129 0.00347 2.16299 A11 2.08242 -0.00026 -0.00050 -0.00086 -0.00136 2.08106 A12 2.04125 -0.00020 -0.00168 -0.00043 -0.00211 2.03913 A13 2.15952 0.00046 0.00218 0.00129 0.00347 2.16299 A14 2.08242 -0.00026 -0.00050 -0.00086 -0.00136 2.08106 A15 2.04125 -0.00020 -0.00168 -0.00043 -0.00211 2.03913 A16 2.14987 0.00032 0.00134 0.00091 0.00226 2.15213 A17 2.06666 -0.00016 -0.00067 -0.00046 -0.00113 2.06553 A18 2.06666 -0.00016 -0.00067 -0.00046 -0.00113 2.06553 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000501 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.004622 0.001800 NO RMS Displacement 0.001445 0.001200 NO Predicted change in Energy=-4.630141D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.211696 -0.726015 2 6 0 0.000000 0.000000 -1.424816 3 6 0 0.000000 -1.211696 -0.726015 4 6 0 0.000000 -1.190200 0.657675 5 6 0 0.000000 1.190200 0.657675 6 1 0 0.000000 2.163632 -1.243539 7 1 0 0.000000 0.000000 -2.510025 8 1 0 0.000000 -2.163632 -1.243539 9 1 0 0.000000 -2.079482 1.276206 10 1 0 0.000000 0.000000 2.316687 11 1 0 0.000000 2.079482 1.276206 12 7 0 0.000000 0.000000 1.299767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398760 0.000000 3 C 2.423392 1.398760 0.000000 4 C 2.771949 2.398613 1.383857 0.000000 5 C 1.383857 2.398613 2.771949 2.380399 0.000000 6 H 1.083519 2.171213 3.414772 3.855230 2.135927 7 H 2.156594 1.085209 2.156594 3.383917 3.383917 8 H 3.414772 2.171213 1.083519 2.135927 3.855230 9 H 3.852368 3.408777 2.182187 1.083237 3.327671 10 H 3.275094 3.741503 3.275094 2.041787 2.041787 11 H 2.182187 3.408777 3.852368 3.327671 1.083237 12 N 2.360508 2.724583 2.360508 1.352352 1.352352 6 7 8 9 10 6 H 0.000000 7 H 2.507048 0.000000 8 H 4.327264 2.507048 0.000000 9 H 4.934889 4.319698 2.521149 0.000000 10 H 4.166114 4.826712 4.166114 2.325262 0.000000 11 H 2.521149 4.319698 4.934889 4.158963 2.325262 12 N 3.339118 3.809792 3.339118 2.079615 1.016920 11 12 11 H 0.000000 12 N 2.079615 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.211696 -0.716745 2 6 0 0.000000 0.000000 -1.415546 3 6 0 0.000000 -1.211696 -0.716745 4 6 0 0.000000 -1.190200 0.666945 5 6 0 0.000000 1.190200 0.666945 6 1 0 0.000000 2.163632 -1.234269 7 1 0 0.000000 0.000000 -2.500755 8 1 0 0.000000 -2.163632 -1.234269 9 1 0 0.000000 -2.079482 1.285476 10 1 0 0.000000 0.000000 2.325957 11 1 0 0.000000 2.079482 1.285476 12 7 0 0.000000 0.000000 1.309037 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7832414 5.6655559 2.8618969 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9896825352 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 9.11D-04 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ag3611\Desktop\Aromaticity Comp\Pyridinium_OPT_631G_SYMM.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -248.668073960 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000014056 0.000063289 2 6 0.000000000 0.000000000 0.000013680 3 6 0.000000000 0.000014056 0.000063289 4 6 0.000000000 -0.000023357 -0.000080744 5 6 0.000000000 0.000023357 -0.000080744 6 1 0.000000000 -0.000012324 -0.000053272 7 1 0.000000000 0.000000000 -0.000024161 8 1 0.000000000 0.000012324 -0.000053272 9 1 0.000000000 0.000009667 0.000019833 10 1 0.000000000 0.000000000 -0.000042282 11 1 0.000000000 -0.000009667 0.000019833 12 7 0.000000000 0.000000000 0.000154549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154549 RMS 0.000039417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059302 RMS 0.000021947 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.77D-06 DEPred=-4.63D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.89D-03 DXNew= 8.4853D-01 2.3680D-02 Trust test= 1.03D+00 RLast= 7.89D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01749 0.01826 0.01959 0.01998 0.02078 Eigenvalues --- 0.02143 0.02152 0.02159 0.02162 0.12128 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16425 Eigenvalues --- 0.21092 0.22000 0.22094 0.33716 0.33718 Eigenvalues --- 0.33725 0.33748 0.33800 0.34749 0.42240 Eigenvalues --- 0.42384 0.46325 0.46461 0.46483 0.51435 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.59906181D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04305 -0.04771 0.00466 Iteration 1 RMS(Cart)= 0.00016712 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.53D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64327 -0.00003 -0.00004 -0.00004 -0.00008 2.64320 R2 2.61511 0.00000 -0.00003 0.00003 0.00000 2.61511 R3 2.04755 0.00001 -0.00001 0.00005 0.00004 2.04759 R4 2.64327 -0.00003 -0.00004 -0.00004 -0.00008 2.64320 R5 2.05075 0.00002 0.00002 0.00006 0.00008 2.05082 R6 2.61511 0.00000 -0.00003 0.00003 0.00000 2.61511 R7 2.04755 0.00001 -0.00001 0.00005 0.00004 2.04759 R8 2.04702 0.00000 0.00000 0.00001 0.00001 2.04703 R9 2.55558 0.00005 0.00003 0.00009 0.00012 2.55569 R10 2.04702 0.00000 0.00000 0.00001 0.00001 2.04703 R11 2.55558 0.00005 0.00003 0.00009 0.00012 2.55569 R12 1.92170 -0.00004 0.00002 -0.00015 -0.00013 1.92157 A1 2.07838 0.00001 -0.00003 0.00004 0.00001 2.07839 A2 2.12051 -0.00006 -0.00001 -0.00035 -0.00036 2.12015 A3 2.08429 0.00005 0.00004 0.00031 0.00035 2.08464 A4 2.09535 0.00001 0.00009 -0.00005 0.00004 2.09539 A5 2.09392 0.00000 -0.00004 0.00002 -0.00002 2.09390 A6 2.09392 0.00000 -0.00004 0.00002 -0.00002 2.09390 A7 2.07838 0.00001 -0.00003 0.00004 0.00001 2.07839 A8 2.12051 -0.00006 -0.00001 -0.00035 -0.00036 2.12015 A9 2.08429 0.00005 0.00004 0.00031 0.00035 2.08464 A10 2.16299 0.00002 0.00010 0.00009 0.00019 2.16318 A11 2.08106 0.00001 -0.00005 0.00008 0.00003 2.08109 A12 2.03913 -0.00003 -0.00005 -0.00017 -0.00022 2.03891 A13 2.16299 0.00002 0.00010 0.00009 0.00019 2.16318 A14 2.08106 0.00001 -0.00005 0.00008 0.00003 2.08109 A15 2.03913 -0.00003 -0.00005 -0.00017 -0.00022 2.03891 A16 2.15213 -0.00004 0.00006 -0.00018 -0.00012 2.15201 A17 2.06553 0.00002 -0.00003 0.00009 0.00006 2.06559 A18 2.06553 0.00002 -0.00003 0.00009 0.00006 2.06559 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000662 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-6.373851D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3988 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3839 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0835 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3988 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0852 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3839 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0835 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0832 -DE/DX = 0.0 ! ! R9 R(4,12) 1.3524 -DE/DX = 0.0 ! ! R10 R(5,11) 1.0832 -DE/DX = 0.0 ! ! R11 R(5,12) 1.3524 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0169 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.0826 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.4965 -DE/DX = -0.0001 ! ! A3 A(5,1,6) 119.4209 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0548 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.9726 -DE/DX = 0.0 ! ! A6 A(3,2,7) 119.9726 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.0826 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.4965 -DE/DX = -0.0001 ! ! A9 A(4,3,8) 119.4209 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.9301 -DE/DX = 0.0 ! ! A11 A(3,4,12) 119.2361 -DE/DX = 0.0 ! ! A12 A(9,4,12) 116.8338 -DE/DX = 0.0 ! ! A13 A(1,5,11) 123.9301 -DE/DX = 0.0 ! ! A14 A(1,5,12) 119.2361 -DE/DX = 0.0 ! ! A15 A(11,5,12) 116.8338 -DE/DX = 0.0 ! ! A16 A(4,12,5) 123.3078 -DE/DX = 0.0 ! ! A17 A(4,12,10) 118.3461 -DE/DX = 0.0 ! ! A18 A(5,12,10) 118.3461 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,11) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 0.0 -DE/DX = 0.0 ! ! D7 D(6,1,5,11) 0.0 -DE/DX = 0.0 ! ! D8 D(6,1,5,12) 180.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) 0.0 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) 0.0 -DE/DX = 0.0 ! ! D16 D(8,3,4,12) 180.0 -DE/DX = 0.0 ! ! D17 D(3,4,12,5) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,12,10) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,12,5) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,12,10) 0.0 -DE/DX = 0.0 ! ! D21 D(1,5,12,4) 0.0 -DE/DX = 0.0 ! ! D22 D(1,5,12,10) 180.0 -DE/DX = 0.0 ! ! D23 D(11,5,12,4) 180.0 -DE/DX = 0.0 ! ! D24 D(11,5,12,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.211696 -0.726015 2 6 0 0.000000 0.000000 -1.424816 3 6 0 0.000000 -1.211696 -0.726015 4 6 0 0.000000 -1.190200 0.657675 5 6 0 0.000000 1.190200 0.657675 6 1 0 0.000000 2.163632 -1.243539 7 1 0 0.000000 0.000000 -2.510025 8 1 0 0.000000 -2.163632 -1.243539 9 1 0 0.000000 -2.079482 1.276206 10 1 0 0.000000 0.000000 2.316687 11 1 0 0.000000 2.079482 1.276206 12 7 0 0.000000 0.000000 1.299767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398760 0.000000 3 C 2.423392 1.398760 0.000000 4 C 2.771949 2.398613 1.383857 0.000000 5 C 1.383857 2.398613 2.771949 2.380399 0.000000 6 H 1.083519 2.171213 3.414772 3.855230 2.135927 7 H 2.156594 1.085209 2.156594 3.383917 3.383917 8 H 3.414772 2.171213 1.083519 2.135927 3.855230 9 H 3.852368 3.408777 2.182187 1.083237 3.327671 10 H 3.275094 3.741503 3.275094 2.041787 2.041787 11 H 2.182187 3.408777 3.852368 3.327671 1.083237 12 N 2.360508 2.724583 2.360508 1.352352 1.352352 6 7 8 9 10 6 H 0.000000 7 H 2.507048 0.000000 8 H 4.327264 2.507048 0.000000 9 H 4.934889 4.319698 2.521149 0.000000 10 H 4.166114 4.826712 4.166114 2.325262 0.000000 11 H 2.521149 4.319698 4.934889 4.158963 2.325262 12 N 3.339118 3.809792 3.339118 2.079615 1.016920 11 12 11 H 0.000000 12 N 2.079615 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.211696 -0.716745 2 6 0 0.000000 0.000000 -1.415546 3 6 0 0.000000 -1.211696 -0.716745 4 6 0 0.000000 -1.190200 0.666945 5 6 0 0.000000 1.190200 0.666945 6 1 0 0.000000 2.163632 -1.234269 7 1 0 0.000000 0.000000 -2.500755 8 1 0 0.000000 -2.163632 -1.234269 9 1 0 0.000000 -2.079482 1.285476 10 1 0 0.000000 0.000000 2.325957 11 1 0 0.000000 2.079482 1.285476 12 7 0 0.000000 0.000000 1.309037 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7832414 5.6655559 2.8618969 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.63690 -10.45806 -10.45805 -10.41808 -10.40823 Alpha occ. eigenvalues -- -10.40821 -1.21402 -1.02630 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79011 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65084 -0.64064 -0.57741 -0.57432 -0.50847 Alpha occ. eigenvalues -- -0.47885 Alpha virt. eigenvalues -- -0.25840 -0.22034 -0.12817 -0.07317 -0.05982 Alpha virt. eigenvalues -- -0.04343 -0.03530 -0.00495 0.01202 0.06134 Alpha virt. eigenvalues -- 0.08176 0.09928 0.10519 0.22787 0.25359 Alpha virt. eigenvalues -- 0.31050 0.32158 0.34488 0.36223 0.38381 Alpha virt. eigenvalues -- 0.38784 0.39753 0.40259 0.41020 0.43119 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60565 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63204 0.64882 0.70355 0.71890 Alpha virt. eigenvalues -- 0.76126 0.78772 0.86487 0.90184 0.94545 Alpha virt. eigenvalues -- 0.96118 1.01904 1.05306 1.05611 1.17129 Alpha virt. eigenvalues -- 1.17287 1.19577 1.19722 1.22931 1.27449 Alpha virt. eigenvalues -- 1.49187 1.52415 1.55292 1.67952 1.68151 Alpha virt. eigenvalues -- 1.74586 1.75805 1.76372 1.76526 1.77669 Alpha virt. eigenvalues -- 1.81694 1.87605 1.91155 2.06880 2.08228 Alpha virt. eigenvalues -- 2.13627 2.15861 2.16482 2.19605 2.20169 Alpha virt. eigenvalues -- 2.20806 2.22534 2.22918 2.26427 2.26484 Alpha virt. eigenvalues -- 2.27927 2.36168 2.39381 2.39826 2.45312 Alpha virt. eigenvalues -- 2.57583 2.60424 2.61725 2.83166 2.85817 Alpha virt. eigenvalues -- 2.90803 3.03108 3.03179 3.04326 3.17194 Alpha virt. eigenvalues -- 3.28350 3.32200 3.75444 3.86418 3.94837 Alpha virt. eigenvalues -- 3.98243 4.13670 4.22308 4.57603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.781383 0.514067 -0.018871 -0.035857 0.544348 0.384673 2 C 0.514067 4.757828 0.514067 -0.034410 -0.034410 -0.026767 3 C -0.018871 0.514067 4.781383 0.544348 -0.035857 0.003882 4 C -0.035857 -0.034410 0.544348 4.712274 -0.053548 0.000292 5 C 0.544348 -0.034410 -0.035857 -0.053548 4.712274 -0.034469 6 H 0.384673 -0.026767 0.003882 0.000292 -0.034469 0.487338 7 H -0.034063 0.381154 -0.034063 0.004484 0.004484 -0.004563 8 H 0.003882 -0.026767 0.384673 -0.034469 0.000292 -0.000109 9 H 0.000146 0.003233 -0.024923 0.382043 0.003085 0.000009 10 H 0.003910 -0.000052 0.003910 -0.027776 -0.027776 -0.000105 11 H -0.024923 0.003233 0.000146 0.003085 0.382043 -0.003081 12 N -0.013239 -0.042671 -0.013239 0.360882 0.360882 0.003386 7 8 9 10 11 12 1 C -0.034063 0.003882 0.000146 0.003910 -0.024923 -0.013239 2 C 0.381154 -0.026767 0.003233 -0.000052 0.003233 -0.042671 3 C -0.034063 0.384673 -0.024923 0.003910 0.000146 -0.013239 4 C 0.004484 -0.034469 0.382043 -0.027776 0.003085 0.360882 5 C 0.004484 0.000292 0.003085 -0.027776 0.382043 0.360882 6 H -0.004563 -0.000109 0.000009 -0.000105 -0.003081 0.003386 7 H 0.496699 -0.004563 -0.000107 0.000013 -0.000107 -0.000012 8 H -0.004563 0.487338 -0.003081 -0.000105 0.000009 0.003386 9 H -0.000107 -0.003081 0.473717 -0.004808 -0.000135 -0.040610 10 H 0.000013 -0.000105 -0.004808 0.358384 -0.004808 0.357163 11 H -0.000107 0.000009 -0.000135 -0.004808 0.473717 -0.040610 12 N -0.000012 0.003386 -0.040610 0.357163 -0.040610 6.537148 Mulliken charges: 1 1 C -0.105455 2 C -0.008504 3 C -0.105455 4 C 0.178651 5 C 0.178651 6 H 0.189514 7 H 0.190643 8 H 0.189514 9 H 0.211429 10 H 0.342050 11 H 0.211429 12 N -0.472468 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084059 2 C 0.182139 3 C 0.084059 4 C 0.390080 5 C 0.390080 12 N -0.130418 Electronic spatial extent (au): = 433.1639 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8727 Tot= 1.8727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4045 YY= -20.5250 ZZ= -16.7624 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1738 YY= 3.7056 ZZ= 7.4682 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 13.2131 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7584 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.8393 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.0054 YYYY= -204.3897 ZZZZ= -173.6005 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.7599 XXZZ= -51.4853 YYZZ= -64.6981 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.159896825352D+02 E-N=-9.985026193406D+02 KE= 2.461911849201D+02 Symmetry A1 KE= 1.602107921115D+02 Symmetry A2 KE= 2.340148227726D+00 Symmetry B1 KE= 5.025404486411D+00 Symmetry B2 KE= 7.861484009450D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RB3LYP|6-31G(d,p)|C5H6N1(1+)|AG361 1|13-Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||Pyridinium_ OPT_SYMM||1,1|C,0.,1.2116959123,-0.7260149123|C,0.,0.,-1.4248159404|C, 0.,-1.2116959123,-0.7260149123|C,0.,-1.1901996593,0.6576750448|C,0.,1. 1901996593,0.6576750448|H,0.,2.1636322386,-1.2435385031|H,0.,0.,-2.510 0248105|H,0.,-2.1636322386,-1.2435385031|H,0.,-2.0794817352,1.27620585 75|H,0.,0.,2.3166868147|H,0.,2.0794817352,1.2762058575|N,0.,0.,1.29976 68423||Version=EM64W-G09RevD.01|State=1-A1|HF=-248.668074|RMSD=5.947e- 009|RMSF=3.942e-005|Dipole=0.,0.,0.7367927|Quadrupole=-8.3074712,2.755 0405,5.5524307,0.,0.,0.|PG=C02V [C2(H1C1N1H1),SGV(C4H4)]||@ THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 17:17:42 2013.