Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2728. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 10-Mar-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ps3712\Desktop\Inorganic Experiment 2015\PYRIDINIUM\OP TIMISATION PY.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=c onver=9 ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=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=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- OPTIMISATION PY --------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. -1.20855 -0.7298 C 0. -1.20753 0.66536 C 0. 1.20753 0.66536 C 0. 1.20855 -0.7298 C 0. 0. -1.42806 H 0. -2.16127 -1.27886 H 0. -2.15964 1.21557 H 0. 0. 2.4617 H 0. 2.15964 1.21557 H 0. 2.16127 -1.27886 H 0. 0. -2.52767 N 0. 0. 1.36202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,5) 1.3958 estimate D2E/DX2 ! ! R3 R(1,6) 1.0996 estimate D2E/DX2 ! ! R4 R(2,7) 1.0997 estimate D2E/DX2 ! ! R5 R(2,12) 1.3941 estimate D2E/DX2 ! ! R6 R(3,4) 1.3952 estimate D2E/DX2 ! ! R7 R(3,9) 1.0997 estimate D2E/DX2 ! ! R8 R(3,12) 1.3941 estimate D2E/DX2 ! ! R9 R(4,5) 1.3958 estimate D2E/DX2 ! ! R10 R(4,10) 1.0996 estimate D2E/DX2 ! ! R11 R(5,11) 1.0996 estimate D2E/DX2 ! ! R12 R(8,12) 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.9761 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.9972 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0267 estimate D2E/DX2 ! ! A4 A(1,2,7) 119.9808 estimate D2E/DX2 ! ! A5 A(1,2,12) 120.0237 estimate D2E/DX2 ! ! A6 A(7,2,12) 119.9955 estimate D2E/DX2 ! ! A7 A(4,3,9) 119.9808 estimate D2E/DX2 ! ! A8 A(4,3,12) 120.0237 estimate D2E/DX2 ! ! A9 A(9,3,12) 119.9955 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.9761 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.9972 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0267 estimate D2E/DX2 ! ! A13 A(1,5,4) 119.9638 estimate D2E/DX2 ! ! A14 A(1,5,11) 120.0181 estimate D2E/DX2 ! ! A15 A(4,5,11) 120.0181 estimate D2E/DX2 ! ! A16 A(2,12,3) 120.0368 estimate D2E/DX2 ! ! A17 A(2,12,8) 119.9816 estimate D2E/DX2 ! ! A18 A(3,12,8) 119.9816 estimate D2E/DX2 ! ! D1 D(5,1,2,7) 180.0 estimate D2E/DX2 ! ! D2 D(5,1,2,12) 0.0 estimate D2E/DX2 ! ! D3 D(6,1,2,7) 0.0 estimate D2E/DX2 ! ! D4 D(6,1,2,12) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,5,11) 180.0 estimate D2E/DX2 ! ! D7 D(6,1,5,4) 180.0 estimate D2E/DX2 ! ! D8 D(6,1,5,11) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,12,3) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,12,8) 180.0 estimate D2E/DX2 ! ! D11 D(7,2,12,3) 180.0 estimate D2E/DX2 ! ! D12 D(7,2,12,8) 0.0 estimate D2E/DX2 ! ! D13 D(9,3,4,5) 180.0 estimate D2E/DX2 ! ! D14 D(9,3,4,10) 0.0 estimate D2E/DX2 ! ! D15 D(12,3,4,5) 0.0 estimate D2E/DX2 ! ! D16 D(12,3,4,10) 180.0 estimate D2E/DX2 ! ! D17 D(4,3,12,2) 0.0 estimate D2E/DX2 ! ! D18 D(4,3,12,8) 180.0 estimate D2E/DX2 ! ! D19 D(9,3,12,2) 180.0 estimate D2E/DX2 ! ! D20 D(9,3,12,8) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,5,1) 0.0 estimate D2E/DX2 ! ! D22 D(3,4,5,11) 180.0 estimate D2E/DX2 ! ! D23 D(10,4,5,1) 180.0 estimate D2E/DX2 ! ! D24 D(10,4,5,11) 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 -1.208554 -0.729796 2 6 0 0.000000 -1.207530 0.665364 3 6 0 0.000000 1.207530 0.665364 4 6 0 0.000000 1.208554 -0.729796 5 6 0 0.000000 0.000000 -1.428064 6 1 0 0.000000 -2.161275 -1.278855 7 1 0 0.000000 -2.159640 1.215571 8 1 0 0.000000 0.000000 2.461695 9 1 0 0.000000 2.159640 1.215571 10 1 0 0.000000 2.161275 -1.278855 11 1 0 0.000000 0.000000 -2.527668 12 7 0 0.000000 0.000000 1.362015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.789970 2.415060 0.000000 4 C 2.417108 2.789970 1.395160 0.000000 5 C 1.395773 2.416727 2.416727 1.395773 0.000000 6 H 1.099610 2.165553 3.889580 3.414266 2.166419 7 H 2.165414 1.099655 3.411827 3.889625 3.413627 8 H 3.412655 2.164471 2.164471 3.412655 3.889759 9 H 3.889625 3.411827 1.099655 2.165414 3.413627 10 H 3.414266 3.889580 2.165553 1.099610 2.166419 11 H 2.166321 3.413734 3.413734 2.166321 1.099604 12 N 2.415839 1.394077 1.394077 2.415839 2.790080 6 7 8 9 10 6 H 0.000000 7 H 2.494427 0.000000 8 H 4.320049 2.493365 0.000000 9 H 4.989235 4.319280 2.493365 0.000000 10 H 4.322549 4.989235 4.320049 2.494427 0.000000 11 H 2.496125 4.321560 4.989363 4.321560 2.496125 12 N 3.412522 2.164599 1.099680 2.164599 3.412522 11 12 11 H 0.000000 12 N 3.889683 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 1.208554 -0.729796 2 6 0 0.000000 1.207530 0.665364 3 6 0 0.000000 -1.207530 0.665364 4 6 0 0.000000 -1.208554 -0.729796 5 6 0 0.000000 0.000000 -1.428064 6 1 0 0.000000 2.161275 -1.278855 7 1 0 0.000000 2.159640 1.215571 8 1 0 0.000000 0.000000 2.461695 9 1 0 0.000000 -2.159640 1.215571 10 1 0 0.000000 -2.161275 -1.278855 11 1 0 0.000000 0.000000 -2.527668 12 7 0 0.000000 0.000000 1.362015 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6869809 5.4530842 2.7837885 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 212.7709816178 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= 1.00D-03 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.657236448 A.U. after 15 cycles NFock= 15 Conv=0.36D-09 -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 -- -14.64385 -10.46343 -10.46342 -10.41732 -10.40892 Alpha occ. eigenvalues -- -10.40891 -1.18643 -1.02052 -0.98092 -0.85698 Alpha occ. eigenvalues -- -0.84570 -0.77239 -0.70195 -0.69244 -0.66052 Alpha occ. eigenvalues -- -0.64263 -0.62522 -0.57137 -0.57048 -0.50627 Alpha occ. eigenvalues -- -0.47438 Alpha virt. eigenvalues -- -0.26293 -0.21944 -0.14696 -0.07591 -0.07419 Alpha virt. eigenvalues -- -0.05085 -0.04593 -0.01204 0.01180 0.04795 Alpha virt. eigenvalues -- 0.06960 0.09283 0.10257 0.23358 0.24947 Alpha virt. eigenvalues -- 0.30681 0.31421 0.33550 0.35293 0.38694 Alpha virt. eigenvalues -- 0.39386 0.39749 0.40154 0.41181 0.43864 Alpha virt. eigenvalues -- 0.45822 0.49205 0.56401 0.58606 0.60676 Alpha virt. eigenvalues -- 0.62060 0.63163 0.64228 0.70239 0.71117 Alpha virt. eigenvalues -- 0.76113 0.78540 0.86966 0.88960 0.94125 Alpha virt. eigenvalues -- 0.95890 1.02171 1.03529 1.06389 1.16725 Alpha virt. eigenvalues -- 1.17471 1.19798 1.19990 1.21930 1.26634 Alpha virt. eigenvalues -- 1.49400 1.51168 1.54318 1.65745 1.66674 Alpha virt. eigenvalues -- 1.70187 1.72657 1.75235 1.76101 1.76139 Alpha virt. eigenvalues -- 1.81163 1.84860 1.85660 2.05463 2.06664 Alpha virt. eigenvalues -- 2.09663 2.11052 2.12994 2.17406 2.18560 Alpha virt. eigenvalues -- 2.18921 2.22813 2.23505 2.24386 2.26365 Alpha virt. eigenvalues -- 2.26371 2.35349 2.36906 2.38600 2.42118 Alpha virt. eigenvalues -- 2.52869 2.57205 2.57286 2.76599 2.79900 Alpha virt. eigenvalues -- 2.85584 2.92779 3.00609 3.01076 3.10865 Alpha virt. eigenvalues -- 3.23428 3.26168 3.68937 3.86616 3.93863 Alpha virt. eigenvalues -- 3.95837 4.11462 4.20740 4.53081 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.782457 0.543199 -0.032329 -0.025494 0.515597 0.381111 2 C 0.543199 4.726529 -0.051336 -0.032329 -0.034080 -0.033087 3 C -0.032329 -0.051336 4.726529 0.543199 -0.034080 0.000193 4 C -0.025494 -0.032329 0.543199 4.782457 0.515597 0.004057 5 C 0.515597 -0.034080 -0.034080 0.515597 4.756946 -0.027460 6 H 0.381111 -0.033087 0.000193 0.004057 -0.027460 0.489640 7 H -0.026213 0.378366 0.002363 0.000181 0.003350 -0.003316 8 H 0.002670 -0.023545 -0.023545 0.002670 -0.000015 -0.000074 9 H 0.000181 0.002363 0.378366 -0.026213 0.003350 0.000007 10 H 0.004057 0.000193 -0.033087 0.381111 -0.027460 -0.000116 11 H -0.033201 0.004324 0.004324 -0.033201 0.377361 -0.004593 12 N -0.012940 0.341597 0.341597 -0.012940 -0.040491 0.003078 7 8 9 10 11 12 1 C -0.026213 0.002670 0.000181 0.004057 -0.033201 -0.012940 2 C 0.378366 -0.023545 0.002363 0.000193 0.004324 0.341597 3 C 0.002363 -0.023545 0.378366 -0.033087 0.004324 0.341597 4 C 0.000181 0.002670 -0.026213 0.381111 -0.033201 -0.012940 5 C 0.003350 -0.000015 0.003350 -0.027460 0.377361 -0.040491 6 H -0.003316 -0.000074 0.000007 -0.000116 -0.004593 0.003078 7 H 0.470234 -0.003028 -0.000087 0.000007 -0.000108 -0.035989 8 H -0.003028 0.352753 -0.003028 -0.000074 0.000009 0.332796 9 H -0.000087 -0.003028 0.470234 -0.003316 -0.000108 -0.035989 10 H 0.000007 -0.000074 -0.003316 0.489640 -0.004593 0.003078 11 H -0.000108 0.000009 -0.000108 -0.004593 0.498612 -0.000019 12 N -0.035989 0.332796 -0.035989 0.003078 -0.000019 6.628226 Mulliken charges: 1 1 C -0.099096 2 C 0.177805 3 C 0.177805 4 C -0.099096 5 C -0.008618 6 H 0.190560 7 H 0.214241 8 H 0.362411 9 H 0.214241 10 H 0.190560 11 H 0.191193 12 N -0.512006 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.091463 2 C 0.392046 3 C 0.392046 4 C 0.091463 5 C 0.182576 12 N -0.149595 Electronic spatial extent (au): = 443.6977 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.9020 Tot= 1.9020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7731 YY= -20.0990 ZZ= -15.9462 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8336 YY= 3.8404 ZZ= 7.9932 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 15.5984 XYY= 0.0000 XXY= 0.0000 XXZ= 1.4885 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.7370 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.5752 YYYY= -204.1113 ZZZZ= -169.6632 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -55.0839 XXZZ= -53.7670 YYZZ= -67.3124 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.127709816178D+02 E-N=-9.918758029665D+02 KE= 2.457120287040D+02 Symmetry A1 KE= 1.599156517100D+02 Symmetry A2 KE= 2.332482302938D+00 Symmetry B1 KE= 5.009996765329D+00 Symmetry B2 KE= 7.845389792572D+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 -0.005674201 0.003727286 2 6 0.000000000 0.012586520 0.008910556 3 6 0.000000000 -0.012586520 0.008910556 4 6 0.000000000 0.005674201 0.003727286 5 6 0.000000000 0.000000000 -0.008170150 6 1 0.000000000 0.007559622 0.008127157 7 1 0.000000000 0.013802154 0.001789199 8 1 0.000000000 0.000000000 -0.055642229 9 1 0.000000000 -0.013802154 0.001789199 10 1 0.000000000 -0.007559622 0.008127157 11 1 0.000000000 0.000000000 0.009496625 12 7 0.000000000 0.000000000 0.009207359 ------------------------------------------------------------------- Cartesian Forces: Max 0.055642229 RMS 0.011229159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055642229 RMS 0.011746041 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 --- 0.01770 0.01847 0.01943 0.01979 0.02073 Eigenvalues --- 0.02145 0.02147 0.02149 0.02149 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33718 0.33720 Eigenvalues --- 0.33720 0.33725 0.33725 0.33726 0.42104 Eigenvalues --- 0.42124 0.46348 0.46432 0.46476 0.46584 RFO step: Lambda=-1.99486261D-02 EMin= 1.77012509D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05275531 RMS(Int)= 0.00100998 Iteration 2 RMS(Cart)= 0.00117914 RMS(Int)= 0.00012971 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00012971 ClnCor: largest displacement from symmetrization is 3.35D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.01252 0.00000 -0.02586 -0.02585 2.61062 R2 2.63763 0.00017 0.00000 0.00412 0.00392 2.64154 R3 2.07796 -0.01061 0.00000 -0.02970 -0.02970 2.04827 R4 2.07805 -0.01106 0.00000 -0.03095 -0.03095 2.04709 R5 2.63442 -0.03660 0.00000 -0.07903 -0.07882 2.55560 R6 2.63647 -0.01252 0.00000 -0.02586 -0.02585 2.61062 R7 2.07805 -0.01106 0.00000 -0.03095 -0.03095 2.04709 R8 2.63442 -0.03660 0.00000 -0.07903 -0.07882 2.55560 R9 2.63763 0.00017 0.00000 0.00412 0.00392 2.64154 R10 2.07796 -0.01061 0.00000 -0.02970 -0.02970 2.04827 R11 2.07795 -0.00950 0.00000 -0.02659 -0.02659 2.05136 R12 2.07809 -0.05564 0.00000 -0.15581 -0.15581 1.92229 A1 2.09398 -0.00442 0.00000 -0.01072 -0.01093 2.08305 A2 2.09435 -0.00119 0.00000 -0.01350 -0.01340 2.08095 A3 2.09486 0.00560 0.00000 0.02422 0.02432 2.11919 A4 2.09406 0.00910 0.00000 0.05396 0.05385 2.14791 A5 2.09481 -0.00062 0.00000 -0.01027 -0.01007 2.08474 A6 2.09432 -0.00847 0.00000 -0.04368 -0.04379 2.05053 A7 2.09406 0.00910 0.00000 0.05396 0.05385 2.14791 A8 2.09481 -0.00062 0.00000 -0.01027 -0.01007 2.08474 A9 2.09432 -0.00847 0.00000 -0.04368 -0.04379 2.05053 A10 2.09398 -0.00442 0.00000 -0.01072 -0.01093 2.08305 A11 2.09435 -0.00119 0.00000 -0.01350 -0.01340 2.08095 A12 2.09486 0.00560 0.00000 0.02422 0.02432 2.11919 A13 2.09376 -0.00515 0.00000 -0.00612 -0.00652 2.08724 A14 2.09471 0.00258 0.00000 0.00306 0.00326 2.09797 A15 2.09471 0.00258 0.00000 0.00306 0.00326 2.09797 A16 2.09504 0.01523 0.00000 0.04811 0.04851 2.14354 A17 2.09407 -0.00761 0.00000 -0.02405 -0.02425 2.06982 A18 2.09407 -0.00761 0.00000 -0.02405 -0.02425 2.06982 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.055642 0.000450 NO RMS Force 0.011746 0.000300 NO Maximum Displacement 0.262214 0.001800 NO RMS Displacement 0.052879 0.001200 NO Predicted change in Energy=-1.055758D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.208060 -0.722821 2 6 0 0.000000 -1.187446 0.658505 3 6 0 0.000000 1.187446 0.658505 4 6 0 0.000000 1.208060 -0.722821 5 6 0 0.000000 0.000000 -1.426071 6 1 0 0.000000 -2.161736 -1.237924 7 1 0 0.000000 -2.086354 1.263030 8 1 0 0.000000 0.000000 2.322937 9 1 0 0.000000 2.086354 1.263030 10 1 0 0.000000 2.161736 -1.237924 11 1 0 0.000000 0.000000 -2.511606 12 7 0 0.000000 0.000000 1.305707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381480 0.000000 3 C 2.765233 2.374892 0.000000 4 C 2.416120 2.765233 1.381480 0.000000 5 C 1.397845 2.399059 2.399059 1.397845 0.000000 6 H 1.083895 2.132061 3.848826 3.408938 2.169908 7 H 2.171406 1.083275 3.329146 3.846657 3.403547 8 H 3.276592 2.044594 2.044594 3.276592 3.749008 9 H 3.846657 3.329146 1.083275 2.171406 3.403547 10 H 3.408938 3.848826 2.132061 1.083895 2.169908 11 H 2.158509 3.385208 3.385208 2.158509 1.085535 12 N 2.361003 1.352368 1.352368 2.361003 2.731778 6 7 8 9 10 6 H 0.000000 7 H 2.502090 0.000000 8 H 4.165674 2.340145 0.000000 9 H 4.929608 4.172708 2.340145 0.000000 10 H 4.323472 4.929608 4.165674 2.502090 0.000000 11 H 2.509057 4.312858 4.834543 4.312858 2.509057 12 N 3.338137 2.086790 1.017231 2.086790 3.338137 11 12 11 H 0.000000 12 N 3.817313 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 1.208060 -0.715223 2 6 0 0.000000 1.187446 0.666103 3 6 0 0.000000 -1.187446 0.666103 4 6 0 0.000000 -1.208060 -0.715223 5 6 0 0.000000 0.000000 -1.418473 6 1 0 0.000000 2.161736 -1.230326 7 1 0 0.000000 2.086354 1.270628 8 1 0 0.000000 0.000000 2.330536 9 1 0 0.000000 -2.086354 1.270628 10 1 0 0.000000 -2.161736 -1.230326 11 1 0 0.000000 0.000000 -2.504008 12 7 0 0.000000 0.000000 1.313305 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8049702 5.6580219 2.8652771 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 216.1059262284 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: "\\icnas4.cc.ic.ac.uk\ps3712\Desktop\Inorganic Experiment 2015\PYRIDINIUM\OPTIMISATION PY.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.667978857 A.U. after 13 cycles NFock= 13 Conv=0.65D-09 -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 -0.001205760 -0.002727490 2 6 0.000000000 -0.001392005 0.001380990 3 6 0.000000000 0.001392005 0.001380990 4 6 0.000000000 0.001205760 -0.002727490 5 6 0.000000000 0.000000000 0.000578572 6 1 0.000000000 0.000166789 0.000053526 7 1 0.000000000 0.000919321 0.001366962 8 1 0.000000000 0.000000000 -0.000315250 9 1 0.000000000 -0.000919321 0.001366962 10 1 0.000000000 -0.000166789 0.000053526 11 1 0.000000000 0.000000000 0.000291227 12 7 0.000000000 0.000000000 -0.000702525 ------------------------------------------------------------------- Cartesian Forces: Max 0.002727490 RMS 0.000942471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002233199 RMS 0.000765341 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= -1.07D-02 DEPred=-1.06D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 5.0454D-01 7.2042D-01 Trust test= 1.02D+00 RLast= 2.40D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01770 0.01841 0.01956 0.01992 0.02071 Eigenvalues --- 0.02145 0.02147 0.02149 0.02149 0.15711 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16040 Eigenvalues --- 0.21797 0.22000 0.22036 0.33718 0.33720 Eigenvalues --- 0.33721 0.33725 0.33725 0.34716 0.41863 Eigenvalues --- 0.42084 0.46296 0.46349 0.46587 0.48262 RFO step: Lambda=-1.23518205D-04 EMin= 1.77012509D-02 Quartic linear search produced a step of 0.01972. Iteration 1 RMS(Cart)= 0.00532774 RMS(Int)= 0.00003126 Iteration 2 RMS(Cart)= 0.00003246 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000274 ClnCor: largest displacement from symmetrization is 6.86D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61062 0.00223 -0.00051 0.00537 0.00486 2.61548 R2 2.64154 0.00100 0.00008 0.00225 0.00233 2.64387 R3 2.04827 -0.00017 -0.00059 0.00006 -0.00053 2.04773 R4 2.04709 0.00000 -0.00061 0.00060 -0.00001 2.04708 R5 2.55560 -0.00016 -0.00155 0.00096 -0.00059 2.55502 R6 2.61062 0.00223 -0.00051 0.00537 0.00486 2.61548 R7 2.04709 0.00000 -0.00061 0.00060 -0.00001 2.04708 R8 2.55560 -0.00016 -0.00155 0.00096 -0.00059 2.55502 R9 2.64154 0.00100 0.00008 0.00225 0.00233 2.64387 R10 2.04827 -0.00017 -0.00059 0.00006 -0.00053 2.04773 R11 2.05136 -0.00029 -0.00052 -0.00036 -0.00089 2.05048 R12 1.92229 -0.00032 -0.00307 0.00207 -0.00101 1.92128 A1 2.08305 -0.00084 -0.00022 -0.00343 -0.00365 2.07941 A2 2.08095 0.00046 -0.00026 0.00238 0.00212 2.08307 A3 2.11919 0.00039 0.00048 0.00104 0.00152 2.12071 A4 2.14791 0.00191 0.00106 0.01061 0.01167 2.15958 A5 2.08474 -0.00046 -0.00020 -0.00214 -0.00234 2.08241 A6 2.05053 -0.00146 -0.00086 -0.00847 -0.00934 2.04119 A7 2.14791 0.00191 0.00106 0.01061 0.01167 2.15958 A8 2.08474 -0.00046 -0.00020 -0.00214 -0.00234 2.08241 A9 2.05053 -0.00146 -0.00086 -0.00847 -0.00934 2.04119 A10 2.08305 -0.00084 -0.00022 -0.00343 -0.00365 2.07941 A11 2.08095 0.00046 -0.00026 0.00238 0.00212 2.08307 A12 2.11919 0.00039 0.00048 0.00104 0.00152 2.12071 A13 2.08724 0.00109 -0.00013 0.00571 0.00557 2.09281 A14 2.09797 -0.00055 0.00006 -0.00285 -0.00278 2.09519 A15 2.09797 -0.00055 0.00006 -0.00285 -0.00278 2.09519 A16 2.14354 0.00151 0.00096 0.00543 0.00640 2.14994 A17 2.06982 -0.00075 -0.00048 -0.00272 -0.00320 2.06662 A18 2.06982 -0.00075 -0.00048 -0.00272 -0.00320 2.06662 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.002233 0.000450 NO RMS Force 0.000765 0.000300 NO Maximum Displacement 0.020799 0.001800 NO RMS Displacement 0.005325 0.001200 NO Predicted change in Energy=-6.874267D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.211080 -0.725584 2 6 0 0.000000 -1.189237 0.658296 3 6 0 0.000000 1.189237 0.658296 4 6 0 0.000000 1.211080 -0.725584 5 6 0 0.000000 0.000000 -1.426084 6 1 0 0.000000 -2.163858 -1.241757 7 1 0 0.000000 -2.080493 1.274036 8 1 0 0.000000 0.000000 2.318248 9 1 0 0.000000 2.080493 1.274036 10 1 0 0.000000 2.163858 -1.241757 11 1 0 0.000000 0.000000 -2.511148 12 7 0 0.000000 0.000000 1.301549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384052 0.000000 3 C 2.770676 2.378474 0.000000 4 C 2.422160 2.770676 1.384052 0.000000 5 C 1.399076 2.399775 2.399775 1.399076 0.000000 6 H 1.083615 2.135436 3.854017 3.414183 2.171695 7 H 2.180449 1.083270 3.327201 3.851355 3.408679 8 H 3.275916 2.041991 2.041991 3.275916 3.744332 9 H 3.851355 3.327201 1.083270 2.180449 3.408679 10 H 3.414183 3.854017 2.135436 1.083615 2.171695 11 H 2.157534 3.385212 3.385212 2.157534 1.085065 12 N 2.361352 1.352058 1.352058 2.361352 2.727633 6 7 8 9 10 6 H 0.000000 7 H 2.517173 0.000000 8 H 4.166043 2.327838 0.000000 9 H 4.933936 4.160985 2.327838 0.000000 10 H 4.327717 4.933936 4.166043 2.517173 0.000000 11 H 2.508712 4.319267 4.829396 4.319267 2.508712 12 N 3.339265 2.080675 1.016698 2.080675 3.339265 11 12 11 H 0.000000 12 N 3.812698 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 1.211080 -0.716713 2 6 0 0.000000 1.189237 0.667167 3 6 0 0.000000 -1.189237 0.667167 4 6 0 0.000000 -1.211080 -0.716713 5 6 0 0.000000 0.000000 -1.417212 6 1 0 0.000000 2.163858 -1.232886 7 1 0 0.000000 2.080493 1.282907 8 1 0 0.000000 0.000000 2.327119 9 1 0 0.000000 -2.080493 1.282907 10 1 0 0.000000 -2.163858 -1.232886 11 1 0 0.000000 0.000000 -2.502277 12 7 0 0.000000 0.000000 1.310421 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7885636 5.6588091 2.8614755 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 215.9782209099 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: "\\icnas4.cc.ic.ac.uk\ps3712\Desktop\Inorganic Experiment 2015\PYRIDINIUM\OPTIMISATION PY.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.668056141 A.U. after 11 cycles NFock= 11 Conv=0.37D-09 -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 0.000121290 -0.000141376 2 6 0.000000000 -0.000648288 -0.000373140 3 6 0.000000000 0.000648288 -0.000373140 4 6 0.000000000 -0.000121290 -0.000141376 5 6 0.000000000 0.000000000 0.000910703 6 1 0.000000000 0.000080789 -0.000054404 7 1 0.000000000 0.000188655 0.000245885 8 1 0.000000000 0.000000000 0.000154242 9 1 0.000000000 -0.000188655 0.000245885 10 1 0.000000000 -0.000080789 -0.000054404 11 1 0.000000000 0.000000000 -0.000088729 12 7 0.000000000 0.000000000 -0.000330145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000910703 RMS 0.000256555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000500110 RMS 0.000171523 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= -7.73D-05 DEPred=-6.87D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 8.4853D-01 7.7480D-02 Trust test= 1.12D+00 RLast= 2.58D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.01770 0.01840 0.01958 0.01994 0.02070 Eigenvalues --- 0.02145 0.02147 0.02149 0.02149 0.13098 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16163 Eigenvalues --- 0.20296 0.22000 0.22038 0.33709 0.33720 Eigenvalues --- 0.33721 0.33725 0.33759 0.35071 0.42111 Eigenvalues --- 0.43568 0.46348 0.46587 0.46903 0.50621 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.72033902D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17977 -0.17977 Iteration 1 RMS(Cart)= 0.00142635 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 7.26D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61548 -0.00022 0.00087 -0.00123 -0.00036 2.61512 R2 2.64387 -0.00024 0.00042 -0.00100 -0.00059 2.64329 R3 2.04773 -0.00005 -0.00010 -0.00010 -0.00019 2.04754 R4 2.04708 -0.00002 0.00000 -0.00006 -0.00007 2.04702 R5 2.55502 0.00022 -0.00011 0.00067 0.00056 2.55558 R6 2.61548 -0.00022 0.00087 -0.00123 -0.00036 2.61512 R7 2.04708 -0.00002 0.00000 -0.00006 -0.00007 2.04702 R8 2.55502 0.00022 -0.00011 0.00067 0.00056 2.55558 R9 2.64387 -0.00024 0.00042 -0.00100 -0.00059 2.64329 R10 2.04773 -0.00005 -0.00010 -0.00010 -0.00019 2.04754 R11 2.05048 0.00009 -0.00016 0.00042 0.00026 2.05074 R12 1.92128 0.00015 -0.00018 0.00062 0.00044 1.92172 A1 2.07941 -0.00015 -0.00066 -0.00042 -0.00108 2.07833 A2 2.08307 0.00016 0.00038 0.00083 0.00121 2.08428 A3 2.12071 -0.00001 0.00027 -0.00041 -0.00013 2.12058 A4 2.15958 0.00045 0.00210 0.00134 0.00344 2.16303 A5 2.08241 -0.00026 -0.00042 -0.00095 -0.00137 2.08103 A6 2.04119 -0.00018 -0.00168 -0.00039 -0.00207 2.03913 A7 2.15958 0.00045 0.00210 0.00134 0.00344 2.16303 A8 2.08241 -0.00026 -0.00042 -0.00095 -0.00137 2.08103 A9 2.04119 -0.00018 -0.00168 -0.00039 -0.00207 2.03913 A10 2.07941 -0.00015 -0.00066 -0.00042 -0.00108 2.07833 A11 2.08307 0.00016 0.00038 0.00083 0.00121 2.08428 A12 2.12071 -0.00001 0.00027 -0.00041 -0.00013 2.12058 A13 2.09281 0.00050 0.00100 0.00164 0.00264 2.09544 A14 2.09519 -0.00025 -0.00050 -0.00082 -0.00132 2.09387 A15 2.09519 -0.00025 -0.00050 -0.00082 -0.00132 2.09387 A16 2.14994 0.00032 0.00115 0.00112 0.00227 2.15221 A17 2.06662 -0.00016 -0.00057 -0.00056 -0.00113 2.06549 A18 2.06662 -0.00016 -0.00057 -0.00056 -0.00113 2.06549 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000500 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.004518 0.001800 NO RMS Displacement 0.001426 0.001200 NO Predicted change in Energy=-4.587789D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.211734 -0.725840 2 6 0 0.000000 -1.190227 0.657855 3 6 0 0.000000 1.190227 0.657855 4 6 0 0.000000 1.211734 -0.725840 5 6 0 0.000000 0.000000 -1.424587 6 1 0 0.000000 -2.163674 -1.243346 7 1 0 0.000000 -2.079477 1.276427 8 1 0 0.000000 0.000000 2.316832 9 1 0 0.000000 2.079477 1.276427 10 1 0 0.000000 2.163674 -1.243346 11 1 0 0.000000 0.000000 -2.509791 12 7 0 0.000000 0.000000 1.299901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383862 0.000000 3 C 2.772008 2.380454 0.000000 4 C 2.423469 2.772008 1.383862 0.000000 5 C 1.398767 2.398584 2.398584 1.398767 0.000000 6 H 1.083513 2.135922 3.855284 3.414849 2.171252 7 H 2.182212 1.083235 3.327701 3.852421 3.408769 8 H 3.275080 2.041775 2.041775 3.275080 3.741419 9 H 3.852421 3.327701 1.083235 2.182212 3.408769 10 H 3.414849 3.855284 2.135922 1.083513 2.171252 11 H 2.156567 3.383876 3.383876 2.156567 1.085204 12 N 2.360493 1.352355 1.352355 2.360493 2.724489 6 7 8 9 10 6 H 0.000000 7 H 2.521179 0.000000 8 H 4.166095 2.325224 0.000000 9 H 4.934935 4.158955 2.325224 0.000000 10 H 4.327348 4.934935 4.166095 2.521179 0.000000 11 H 2.507064 4.319684 4.826623 4.319684 2.507064 12 N 3.339100 2.079610 1.016930 2.079610 3.339100 11 12 11 H 0.000000 12 N 3.809692 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 1.211734 -0.716751 2 6 0 0.000000 1.190227 0.666944 3 6 0 0.000000 -1.190227 0.666944 4 6 0 0.000000 -1.211734 -0.716751 5 6 0 0.000000 0.000000 -1.415498 6 1 0 0.000000 2.163674 -1.234256 7 1 0 0.000000 2.079477 1.285516 8 1 0 0.000000 0.000000 2.325921 9 1 0 0.000000 -2.079477 1.285516 10 1 0 0.000000 -2.163674 -1.234256 11 1 0 0.000000 0.000000 -2.500702 12 7 0 0.000000 0.000000 1.308990 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7829692 5.6657754 2.8618863 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 215.9892689548 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: "\\icnas4.cc.ic.ac.uk\ps3712\Desktop\Inorganic Experiment 2015\PYRIDINIUM\OPTIMISATION PY.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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -248.668060844 A.U. after 9 cycles NFock= 9 Conv=0.40D-09 -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 0.000018707 0.000056817 2 6 0.000000000 -0.000015503 -0.000071966 3 6 0.000000000 0.000015503 -0.000071966 4 6 0.000000000 -0.000018707 0.000056817 5 6 0.000000000 0.000000000 0.000022701 6 1 0.000000000 0.000014570 -0.000055152 7 1 0.000000000 0.000010019 0.000016489 8 1 0.000000000 0.000000000 -0.000043926 9 1 0.000000000 -0.000010019 0.000016489 10 1 0.000000000 -0.000014570 -0.000055152 11 1 0.000000000 0.000000000 -0.000027113 12 7 0.000000000 0.000000000 0.000155963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155963 RMS 0.000038280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062604 RMS 0.000022818 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= -4.70D-06 DEPred=-4.59D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.84D-03 DXNew= 8.4853D-01 2.3507D-02 Trust test= 1.03D+00 RLast= 7.84D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01770 0.01840 0.01959 0.01995 0.02070 Eigenvalues --- 0.02145 0.02147 0.02149 0.02149 0.12035 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16443 Eigenvalues --- 0.21226 0.22000 0.22135 0.33718 0.33720 Eigenvalues --- 0.33725 0.33749 0.33792 0.34781 0.42121 Eigenvalues --- 0.42420 0.46348 0.46587 0.46607 0.51742 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.02264771D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02995 -0.03171 0.00176 Iteration 1 RMS(Cart)= 0.00017287 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.04D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61512 0.00000 -0.00002 0.00003 0.00001 2.61513 R2 2.64329 -0.00004 -0.00002 -0.00008 -0.00010 2.64319 R3 2.04754 0.00001 0.00000 0.00004 0.00004 2.04758 R4 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R5 2.55558 0.00004 0.00002 0.00009 0.00011 2.55569 R6 2.61512 0.00000 -0.00002 0.00003 0.00001 2.61513 R7 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R8 2.55558 0.00004 0.00002 0.00009 0.00011 2.55569 R9 2.64329 -0.00004 -0.00002 -0.00008 -0.00010 2.64319 R10 2.04754 0.00001 0.00000 0.00004 0.00004 2.04758 R11 2.05074 0.00003 0.00001 0.00007 0.00008 2.05082 R12 1.92172 -0.00004 0.00001 -0.00015 -0.00014 1.92158 A1 2.07833 0.00001 -0.00003 0.00004 0.00001 2.07834 A2 2.08428 0.00005 0.00003 0.00033 0.00037 2.08465 A3 2.12058 -0.00006 -0.00001 -0.00037 -0.00038 2.12020 A4 2.16303 0.00002 0.00008 0.00009 0.00017 2.16320 A5 2.08103 0.00001 -0.00004 0.00008 0.00004 2.08107 A6 2.03913 -0.00002 -0.00005 -0.00016 -0.00021 2.03892 A7 2.16303 0.00002 0.00008 0.00009 0.00017 2.16320 A8 2.08103 0.00001 -0.00004 0.00008 0.00004 2.08107 A9 2.03913 -0.00002 -0.00005 -0.00016 -0.00021 2.03892 A10 2.07833 0.00001 -0.00003 0.00004 0.00001 2.07834 A11 2.08428 0.00005 0.00003 0.00033 0.00037 2.08465 A12 2.12058 -0.00006 -0.00001 -0.00037 -0.00038 2.12020 A13 2.09544 0.00001 0.00007 -0.00004 0.00003 2.09548 A14 2.09387 0.00000 -0.00003 0.00002 -0.00002 2.09385 A15 2.09387 0.00000 -0.00003 0.00002 -0.00002 2.09385 A16 2.15221 -0.00005 0.00006 -0.00019 -0.00014 2.15207 A17 2.06549 0.00002 -0.00003 0.00010 0.00007 2.06556 A18 2.06549 0.00002 -0.00003 0.00010 0.00007 2.06556 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000063 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000681 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-6.807490D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3839 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3988 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0835 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0832 -DE/DX = 0.0 ! ! R5 R(2,12) 1.3524 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3839 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0832 -DE/DX = 0.0 ! ! R8 R(3,12) 1.3524 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3988 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0835 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0852 -DE/DX = 0.0 ! ! R12 R(8,12) 1.0169 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.0794 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.4205 -DE/DX = 0.0001 ! ! A3 A(5,1,6) 121.5001 -DE/DX = -0.0001 ! ! A4 A(1,2,7) 123.9324 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.2343 -DE/DX = 0.0 ! ! A6 A(7,2,12) 116.8333 -DE/DX = 0.0 ! ! A7 A(4,3,9) 123.9324 -DE/DX = 0.0 ! ! A8 A(4,3,12) 119.2343 -DE/DX = 0.0 ! ! A9 A(9,3,12) 116.8333 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.0794 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.4205 -DE/DX = 0.0001 ! ! A12 A(5,4,10) 121.5001 -DE/DX = -0.0001 ! ! A13 A(1,5,4) 120.0601 -DE/DX = 0.0 ! ! A14 A(1,5,11) 119.9699 -DE/DX = 0.0 ! ! A15 A(4,5,11) 119.9699 -DE/DX = 0.0 ! ! A16 A(2,12,3) 123.3123 -DE/DX = 0.0 ! ! A17 A(2,12,8) 118.3438 -DE/DX = 0.0 ! ! A18 A(3,12,8) 118.3438 -DE/DX = 0.0 ! ! D1 D(5,1,2,7) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,12) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,12) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) 180.0 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) 180.0 -DE/DX = 0.0 ! ! D8 D(6,1,5,11) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,12,3) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,12,8) 180.0 -DE/DX = 0.0 ! ! D11 D(7,2,12,3) 180.0 -DE/DX = 0.0 ! ! D12 D(7,2,12,8) 0.0 -DE/DX = 0.0 ! ! D13 D(9,3,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(12,3,4,10) 180.0 -DE/DX = 0.0 ! ! D17 D(4,3,12,2) 0.0 -DE/DX = 0.0 ! ! D18 D(4,3,12,8) 180.0 -DE/DX = 0.0 ! ! D19 D(9,3,12,2) 180.0 -DE/DX = 0.0 ! ! D20 D(9,3,12,8) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,11) 180.0 -DE/DX = 0.0 ! ! D23 D(10,4,5,1) 180.0 -DE/DX = 0.0 ! ! D24 D(10,4,5,11) 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 -1.211734 -0.725840 2 6 0 0.000000 -1.190227 0.657855 3 6 0 0.000000 1.190227 0.657855 4 6 0 0.000000 1.211734 -0.725840 5 6 0 0.000000 0.000000 -1.424587 6 1 0 0.000000 -2.163674 -1.243346 7 1 0 0.000000 -2.079477 1.276427 8 1 0 0.000000 0.000000 2.316832 9 1 0 0.000000 2.079477 1.276427 10 1 0 0.000000 2.163674 -1.243346 11 1 0 0.000000 0.000000 -2.509791 12 7 0 0.000000 0.000000 1.299901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383862 0.000000 3 C 2.772008 2.380454 0.000000 4 C 2.423469 2.772008 1.383862 0.000000 5 C 1.398767 2.398584 2.398584 1.398767 0.000000 6 H 1.083513 2.135922 3.855284 3.414849 2.171252 7 H 2.182212 1.083235 3.327701 3.852421 3.408769 8 H 3.275080 2.041775 2.041775 3.275080 3.741419 9 H 3.852421 3.327701 1.083235 2.182212 3.408769 10 H 3.414849 3.855284 2.135922 1.083513 2.171252 11 H 2.156567 3.383876 3.383876 2.156567 1.085204 12 N 2.360493 1.352355 1.352355 2.360493 2.724489 6 7 8 9 10 6 H 0.000000 7 H 2.521179 0.000000 8 H 4.166095 2.325224 0.000000 9 H 4.934935 4.158955 2.325224 0.000000 10 H 4.327348 4.934935 4.166095 2.521179 0.000000 11 H 2.507064 4.319684 4.826623 4.319684 2.507064 12 N 3.339100 2.079610 1.016930 2.079610 3.339100 11 12 11 H 0.000000 12 N 3.809692 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 1.211734 -0.716751 2 6 0 0.000000 1.190227 0.666944 3 6 0 0.000000 -1.190227 0.666944 4 6 0 0.000000 -1.211734 -0.716751 5 6 0 0.000000 0.000000 -1.415498 6 1 0 0.000000 2.163674 -1.234256 7 1 0 0.000000 2.079477 1.285516 8 1 0 0.000000 0.000000 2.325921 9 1 0 0.000000 -2.079477 1.285516 10 1 0 0.000000 -2.163674 -1.234256 11 1 0 0.000000 0.000000 -2.500702 12 7 0 0.000000 0.000000 1.308990 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7829692 5.6657754 2.8618863 ********************************************************************** 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 -1.02629 -0.99322 -0.86405 Alpha occ. eigenvalues -- -0.85982 -0.79011 -0.70595 -0.69952 -0.66589 Alpha occ. eigenvalues -- -0.65084 -0.64063 -0.57743 -0.57430 -0.50846 Alpha occ. eigenvalues -- -0.47886 Alpha virt. eigenvalues -- -0.25840 -0.22035 -0.12817 -0.07317 -0.05981 Alpha virt. eigenvalues -- -0.04343 -0.03530 -0.00495 0.01202 0.06134 Alpha virt. eigenvalues -- 0.08176 0.09928 0.10518 0.22789 0.25361 Alpha virt. eigenvalues -- 0.31051 0.32157 0.34488 0.36224 0.38380 Alpha virt. eigenvalues -- 0.38782 0.39754 0.40258 0.41021 0.43118 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60564 0.61128 Alpha virt. eigenvalues -- 0.62263 0.63204 0.64883 0.70354 0.71891 Alpha virt. eigenvalues -- 0.76125 0.78771 0.86487 0.90185 0.94544 Alpha virt. eigenvalues -- 0.96116 1.01904 1.05306 1.05612 1.17130 Alpha virt. eigenvalues -- 1.17286 1.19576 1.19723 1.22931 1.27443 Alpha virt. eigenvalues -- 1.49191 1.52416 1.55291 1.67951 1.68150 Alpha virt. eigenvalues -- 1.74586 1.75806 1.76374 1.76525 1.77668 Alpha virt. eigenvalues -- 1.81694 1.87603 1.91153 2.06878 2.08229 Alpha virt. eigenvalues -- 2.13624 2.15861 2.16483 2.19606 2.20169 Alpha virt. eigenvalues -- 2.20806 2.22533 2.22918 2.26425 2.26484 Alpha virt. eigenvalues -- 2.27927 2.36165 2.39382 2.39826 2.45311 Alpha virt. eigenvalues -- 2.57583 2.60425 2.61722 2.83166 2.85819 Alpha virt. eigenvalues -- 2.90801 3.03108 3.03178 3.04328 3.17194 Alpha virt. eigenvalues -- 3.28349 3.32201 3.75443 3.86414 3.94838 Alpha virt. eigenvalues -- 3.98239 4.13669 4.22308 4.57602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.781468 0.544346 -0.035859 -0.018851 0.514055 0.384671 2 C 0.544346 4.712209 -0.053551 -0.035859 -0.034428 -0.034465 3 C -0.035859 -0.053551 4.712209 0.544346 -0.034428 0.000292 4 C -0.018851 -0.035859 0.544346 4.781468 0.514055 0.003881 5 C 0.514055 -0.034428 -0.034428 0.514055 4.757764 -0.026763 6 H 0.384671 -0.034465 0.000292 0.003881 -0.026763 0.487323 7 H -0.024924 0.382043 0.003086 0.000146 0.003233 -0.003080 8 H 0.003910 -0.027776 -0.027776 0.003910 -0.000052 -0.000105 9 H 0.000146 0.003086 0.382043 -0.024924 0.003233 0.000009 10 H 0.003881 0.000292 -0.034465 0.384671 -0.026763 -0.000109 11 H -0.034070 0.004485 0.004485 -0.034070 0.381155 -0.004562 12 N -0.013210 0.360856 0.360856 -0.013210 -0.042682 0.003386 7 8 9 10 11 12 1 C -0.024924 0.003910 0.000146 0.003881 -0.034070 -0.013210 2 C 0.382043 -0.027776 0.003086 0.000292 0.004485 0.360856 3 C 0.003086 -0.027776 0.382043 -0.034465 0.004485 0.360856 4 C 0.000146 0.003910 -0.024924 0.384671 -0.034070 -0.013210 5 C 0.003233 -0.000052 0.003233 -0.026763 0.381155 -0.042682 6 H -0.003080 -0.000105 0.000009 -0.000109 -0.004562 0.003386 7 H 0.473720 -0.004809 -0.000135 0.000009 -0.000107 -0.040612 8 H -0.004809 0.358386 -0.004809 -0.000105 0.000013 0.357161 9 H -0.000135 -0.004809 0.473720 -0.003080 -0.000107 -0.040612 10 H 0.000009 -0.000105 -0.003080 0.487323 -0.004562 0.003386 11 H -0.000107 0.000013 -0.000107 -0.004562 0.496729 -0.000012 12 N -0.040612 0.357161 -0.040612 0.003386 -0.000012 6.537280 Mulliken charges: 1 1 C -0.105564 2 C 0.178761 3 C 0.178761 4 C -0.105564 5 C -0.008382 6 H 0.189521 7 H 0.211430 8 H 0.342050 9 H 0.211430 10 H 0.189521 11 H 0.190624 12 N -0.472589 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083957 2 C 0.390192 3 C 0.390192 4 C 0.083957 5 C 0.182241 12 N -0.130539 Electronic spatial extent (au): = 433.1652 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8728 Tot= 1.8728 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4044 YY= -20.5244 ZZ= -16.7633 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1737 YY= 3.7063 ZZ= 7.4674 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 13.2140 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7583 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.8392 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.0053 YYYY= -204.3947 ZZZZ= -173.6025 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.7618 XXZZ= -51.4838 YYZZ= -64.6971 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.159892689548D+02 E-N=-9.985018123551D+02 KE= 2.461911697156D+02 Symmetry A1 KE= 1.602108194361D+02 Symmetry A2 KE= 2.340101520029D+00 Symmetry B1 KE= 5.025481260738D+00 Symmetry B2 KE= 7.861476749874D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RB3LYP|6-31G(d,p)|C5H6N1(1+)|PS371 2|10-Mar-2015|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine scf=conver=9||OPTIMISATION PY||1,1|C,0.,-1.2117343221,-0.7 258398063|C,0.,-1.1902268087,0.6578547356|C,0.,1.1902268087,0.65785473 56|C,0.,1.2117343221,-0.7258398063|C,0.,0.,-1.424587417|H,0.,-2.163673 9736,-1.2433455954|H,0.,-2.0794773518,1.2764266901|H,0.,0.,2.316831522 6|H,0.,2.0794773518,1.2764266901|H,0.,2.1636739736,-1.2433455954|H,0., 0.,-2.5097910305|N,0.,0.,1.299901097||Version=EM64W-G09RevD.01|State=1 -A1|HF=-248.6680608|RMSD=4.037e-010|RMSF=3.828e-005|Dipole=0.,0.,0.736 8291|Quadrupole=-8.3074062,2.7555531,5.5518531,0.,0.,0.|PG=C02V [C2(H1 C1N1H1),SGV(C4H4)]||@ KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 10 21:19:43 2015.