Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4792. 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 18-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\jg2710\3rd year\Y3C\Week 2\Pyridinium\jg2710_py_opt.chk 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; ------------- jg2710_py_opt ------------- 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=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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.657249217 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 -- -14.64385 -10.46343 -10.46342 -10.41732 -10.40893 Alpha occ. eigenvalues -- -10.40891 -1.18643 -1.02052 -0.98092 -0.85699 Alpha occ. eigenvalues -- -0.84570 -0.77239 -0.70195 -0.69244 -0.66052 Alpha occ. eigenvalues -- -0.64263 -0.62523 -0.57137 -0.57049 -0.50627 Alpha occ. eigenvalues -- -0.47438 Alpha virt. eigenvalues -- -0.26293 -0.21944 -0.14696 -0.07592 -0.07419 Alpha virt. eigenvalues -- -0.05085 -0.04593 -0.01205 0.01180 0.04795 Alpha virt. eigenvalues -- 0.06960 0.09283 0.10257 0.23358 0.24945 Alpha virt. eigenvalues -- 0.30681 0.31418 0.33548 0.35293 0.38696 Alpha virt. eigenvalues -- 0.39385 0.39749 0.40152 0.41181 0.43865 Alpha virt. eigenvalues -- 0.45821 0.49205 0.56402 0.58606 0.60675 Alpha virt. eigenvalues -- 0.62060 0.63164 0.64228 0.70240 0.71115 Alpha virt. eigenvalues -- 0.76113 0.78540 0.86965 0.88960 0.94127 Alpha virt. eigenvalues -- 0.95890 1.02171 1.03529 1.06388 1.16725 Alpha virt. eigenvalues -- 1.17471 1.19798 1.19990 1.21928 1.26636 Alpha virt. eigenvalues -- 1.49396 1.51167 1.54318 1.65744 1.66674 Alpha virt. eigenvalues -- 1.70187 1.72657 1.75235 1.76101 1.76139 Alpha virt. eigenvalues -- 1.81163 1.84861 1.85660 2.05463 2.06664 Alpha virt. eigenvalues -- 2.09663 2.11051 2.12994 2.17406 2.18560 Alpha virt. eigenvalues -- 2.18921 2.22813 2.23505 2.24386 2.26366 Alpha virt. eigenvalues -- 2.26371 2.35349 2.36906 2.38600 2.42118 Alpha virt. eigenvalues -- 2.52869 2.57206 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 3.86618 3.93864 Alpha virt. eigenvalues -- 3.95839 4.11462 4.20741 4.53081 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.782361 0.543201 -0.032320 -0.025522 0.515600 0.381114 2 C 0.543201 4.726561 -0.051329 -0.032320 -0.034055 -0.033092 3 C -0.032320 -0.051329 4.726561 0.543201 -0.034055 0.000193 4 C -0.025522 -0.032320 0.543201 4.782361 0.515600 0.004057 5 C 0.515600 -0.034055 -0.034055 0.515600 4.757061 -0.027463 6 H 0.381114 -0.033092 0.000193 0.004057 -0.027463 0.489651 7 H -0.026214 0.378367 0.002363 0.000181 0.003350 -0.003317 8 H 0.002670 -0.023544 -0.023544 0.002670 -0.000015 -0.000074 9 H 0.000181 0.002363 0.378367 -0.026214 0.003350 0.000007 10 H 0.004057 0.000193 -0.033092 0.381114 -0.027463 -0.000116 11 H -0.033196 0.004323 0.004323 -0.033196 0.377358 -0.004593 12 N -0.012954 0.341593 0.341593 -0.012954 -0.040501 0.003079 7 8 9 10 11 12 1 C -0.026214 0.002670 0.000181 0.004057 -0.033196 -0.012954 2 C 0.378367 -0.023544 0.002363 0.000193 0.004323 0.341593 3 C 0.002363 -0.023544 0.378367 -0.033092 0.004323 0.341593 4 C 0.000181 0.002670 -0.026214 0.381114 -0.033196 -0.012954 5 C 0.003350 -0.000015 0.003350 -0.027463 0.377358 -0.040501 6 H -0.003317 -0.000074 0.000007 -0.000116 -0.004593 0.003079 7 H 0.470237 -0.003028 -0.000087 0.000007 -0.000108 -0.035989 8 H -0.003028 0.352746 -0.003028 -0.000074 0.000009 0.332797 9 H -0.000087 -0.003028 0.470237 -0.003317 -0.000108 -0.035989 10 H 0.000007 -0.000074 -0.003317 0.489651 -0.004593 0.003079 11 H -0.000108 0.000009 -0.000108 -0.004593 0.498596 -0.000019 12 N -0.035989 0.332797 -0.035989 0.003079 -0.000019 6.628223 Mulliken charges: 1 1 C -0.098978 2 C 0.177739 3 C 0.177739 4 C -0.098978 5 C -0.008766 6 H 0.190554 7 H 0.214238 8 H 0.362416 9 H 0.214238 10 H 0.190554 11 H 0.191203 12 N -0.511957 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.091576 2 C 0.391977 3 C 0.391977 4 C 0.091576 5 C 0.182437 12 N -0.149542 Electronic spatial extent (au): = 443.6976 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.9021 Tot= 1.9021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7732 YY= -20.0990 ZZ= -15.9461 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8337 YY= 3.8405 ZZ= 7.9933 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 15.5988 XYY= 0.0000 XXY= 0.0000 XXZ= 1.4887 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.7369 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.5755 YYYY= -204.1116 ZZZZ= -169.6620 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -55.0838 XXZZ= -53.7673 YYZZ= -67.3124 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.127709816178D+02 E-N=-9.918757288633D+02 KE= 2.457119872660D+02 Symmetry A1 KE= 1.599156449045D+02 Symmetry A2 KE= 2.332522841544D+00 Symmetry B1 KE= 5.009915049147D+00 Symmetry B2 KE= 7.845390447081D+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 -0.005676349 0.003734283 2 6 0.000000000 0.012608650 0.008917384 3 6 0.000000000 -0.012608650 0.008917384 4 6 0.000000000 0.005676349 0.003734283 5 6 0.000000000 0.000000000 -0.008201393 6 1 0.000000000 0.007562124 0.008126547 7 1 0.000000000 0.013806958 0.001790206 8 1 0.000000000 0.000000000 -0.055646561 9 1 0.000000000 -0.013806958 0.001790206 10 1 0.000000000 -0.007562124 0.008126547 11 1 0.000000000 0.000000000 0.009499315 12 7 0.000000000 0.000000000 0.009211797 ------------------------------------------------------------------- Cartesian Forces: Max 0.055646561 RMS 0.011232827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055646561 RMS 0.011748698 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=-1.99554882D-02 EMin= 1.77012509D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05276234 RMS(Int)= 0.00101024 Iteration 2 RMS(Cart)= 0.00117928 RMS(Int)= 0.00012958 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00012958 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 -0.01251 0.00000 -0.02584 -0.02584 2.61063 R2 2.63763 0.00018 0.00000 0.00413 0.00393 2.64156 R3 2.07796 -0.01061 0.00000 -0.02970 -0.02970 2.04826 R4 2.07805 -0.01106 0.00000 -0.03096 -0.03096 2.04708 R5 2.63442 -0.03662 0.00000 -0.07907 -0.07886 2.55556 R6 2.63647 -0.01251 0.00000 -0.02584 -0.02584 2.61063 R7 2.07805 -0.01106 0.00000 -0.03096 -0.03096 2.04708 R8 2.63442 -0.03662 0.00000 -0.07907 -0.07886 2.55556 R9 2.63763 0.00018 0.00000 0.00413 0.00393 2.64156 R10 2.07796 -0.01061 0.00000 -0.02970 -0.02970 2.04826 R11 2.07795 -0.00950 0.00000 -0.02659 -0.02659 2.05136 R12 2.07809 -0.05565 0.00000 -0.15582 -0.15582 1.92228 A1 2.09398 -0.00441 0.00000 -0.01070 -0.01090 2.08307 A2 2.09435 -0.00119 0.00000 -0.01350 -0.01340 2.08095 A3 2.09486 0.00560 0.00000 0.02420 0.02430 2.11916 A4 2.09406 0.00909 0.00000 0.05395 0.05385 2.14791 A5 2.09481 -0.00061 0.00000 -0.01024 -0.01003 2.08478 A6 2.09432 -0.00848 0.00000 -0.04372 -0.04382 2.05050 A7 2.09406 0.00909 0.00000 0.05395 0.05385 2.14791 A8 2.09481 -0.00061 0.00000 -0.01024 -0.01003 2.08478 A9 2.09432 -0.00848 0.00000 -0.04372 -0.04382 2.05050 A10 2.09398 -0.00441 0.00000 -0.01070 -0.01090 2.08307 A11 2.09435 -0.00119 0.00000 -0.01350 -0.01340 2.08095 A12 2.09486 0.00560 0.00000 0.02420 0.02430 2.11916 A13 2.09376 -0.00517 0.00000 -0.00619 -0.00659 2.08717 A14 2.09471 0.00259 0.00000 0.00309 0.00330 2.09801 A15 2.09471 0.00259 0.00000 0.00309 0.00330 2.09801 A16 2.09504 0.01522 0.00000 0.04806 0.04846 2.14349 A17 2.09407 -0.00761 0.00000 -0.02403 -0.02423 2.06985 A18 2.09407 -0.00761 0.00000 -0.02403 -0.02423 2.06985 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 0.055647 0.000450 NO RMS Force 0.011749 0.000300 NO Maximum Displacement 0.262179 0.001800 NO RMS Displacement 0.052886 0.001200 NO Predicted change in Energy=-1.056134D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.208041 -0.722824 2 6 0 0.000000 -1.187410 0.658510 3 6 0 0.000000 1.187410 0.658510 4 6 0 0.000000 1.208041 -0.722824 5 6 0 0.000000 0.000000 -1.426119 6 1 0 0.000000 -2.161721 -1.237914 7 1 0 0.000000 -2.086306 1.263042 8 1 0 0.000000 0.000000 2.322956 9 1 0 0.000000 2.086306 1.263042 10 1 0 0.000000 2.161721 -1.237914 11 1 0 0.000000 0.000000 -2.511651 12 7 0 0.000000 0.000000 1.305730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381488 0.000000 3 C 2.765189 2.374819 0.000000 4 C 2.416082 2.765189 1.381488 0.000000 5 C 1.397851 2.399088 2.399088 1.397851 0.000000 6 H 1.083893 2.132067 3.848779 3.408902 2.169899 7 H 2.171409 1.083270 3.329065 3.846608 3.403566 8 H 3.276605 2.044583 2.044583 3.276605 3.749075 9 H 3.846608 3.329065 1.083270 2.171409 3.403566 10 H 3.408902 3.848779 2.132067 1.083893 2.169899 11 H 2.158533 3.385242 3.385242 2.158533 1.085532 12 N 2.361016 1.352344 1.352344 2.361016 2.731849 6 7 8 9 10 6 H 0.000000 7 H 2.502093 0.000000 8 H 4.165673 2.340105 0.000000 9 H 4.929556 4.172613 2.340105 0.000000 10 H 4.323443 4.929556 4.165673 2.502093 0.000000 11 H 2.509072 4.312886 4.834607 4.312886 2.509072 12 N 3.338138 2.086743 1.017226 2.086743 3.338138 11 12 11 H 0.000000 12 N 3.817381 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 1.208041 -0.715224 2 6 0 0.000000 1.187410 0.666111 3 6 0 0.000000 -1.187410 0.666111 4 6 0 0.000000 -1.208041 -0.715224 5 6 0 0.000000 0.000000 -1.418519 6 1 0 0.000000 2.161721 -1.230314 7 1 0 0.000000 2.086306 1.270642 8 1 0 0.000000 0.000000 2.330556 9 1 0 0.000000 -2.086306 1.270642 10 1 0 0.000000 -2.161721 -1.230314 11 1 0 0.000000 0.000000 -2.504051 12 7 0 0.000000 0.000000 1.313330 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8052182 5.6578251 2.8652870 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 216.1064650349 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\jg2710\3rd year\Y3C\Week 2\Pyridinium\jg2710_py_opt.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) = -248.667992372 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 -0.001194163 -0.002706415 2 6 0.000000000 -0.001410431 0.001356157 3 6 0.000000000 0.001410431 0.001356157 4 6 0.000000000 0.001194163 -0.002706415 5 6 0.000000000 0.000000000 0.000579427 6 1 0.000000000 0.000162038 0.000049959 7 1 0.000000000 0.000910857 0.001367827 8 1 0.000000000 0.000000000 -0.000318299 9 1 0.000000000 -0.000910857 0.001367827 10 1 0.000000000 -0.000162038 0.000049959 11 1 0.000000000 0.000000000 0.000287748 12 7 0.000000000 0.000000000 -0.000683935 ------------------------------------------------------------------- Cartesian Forces: Max 0.002706415 RMS 0.000936968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002216926 RMS 0.000762480 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 7.2050D-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 0.15712 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16040 Eigenvalues --- 0.21798 0.22000 0.22036 0.33718 0.33720 Eigenvalues --- 0.33721 0.33725 0.33725 0.34714 0.41872 Eigenvalues --- 0.42084 0.46299 0.46349 0.46587 0.48260 RFO step: Lambda=-1.22950096D-04 EMin= 1.77012509D-02 Quartic linear search produced a step of 0.01952. Iteration 1 RMS(Cart)= 0.00531163 RMS(Int)= 0.00003109 Iteration 2 RMS(Cart)= 0.00003229 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 ClnCor: largest displacement from symmetrization is 6.91D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61063 0.00222 -0.00050 0.00533 0.00482 2.61546 R2 2.64156 0.00100 0.00008 0.00225 0.00232 2.64388 R3 2.04826 -0.00017 -0.00058 0.00007 -0.00051 2.04775 R4 2.04708 0.00001 -0.00060 0.00062 0.00001 2.04710 R5 2.55556 -0.00014 -0.00154 0.00100 -0.00053 2.55503 R6 2.61063 0.00222 -0.00050 0.00533 0.00482 2.61546 R7 2.04708 0.00001 -0.00060 0.00062 0.00001 2.04710 R8 2.55556 -0.00014 -0.00154 0.00100 -0.00053 2.55503 R9 2.64156 0.00100 0.00008 0.00225 0.00232 2.64388 R10 2.04826 -0.00017 -0.00058 0.00007 -0.00051 2.04775 R11 2.05136 -0.00029 -0.00052 -0.00036 -0.00088 2.05048 R12 1.92228 -0.00032 -0.00304 0.00202 -0.00102 1.92126 A1 2.08307 -0.00084 -0.00021 -0.00341 -0.00362 2.07945 A2 2.08095 0.00045 -0.00026 0.00238 0.00212 2.08306 A3 2.11916 0.00039 0.00047 0.00103 0.00151 2.12067 A4 2.14791 0.00191 0.00105 0.01061 0.01166 2.15957 A5 2.08478 -0.00046 -0.00020 -0.00217 -0.00236 2.08242 A6 2.05050 -0.00145 -0.00086 -0.00844 -0.00930 2.04119 A7 2.14791 0.00191 0.00105 0.01061 0.01166 2.15957 A8 2.08478 -0.00046 -0.00020 -0.00217 -0.00236 2.08242 A9 2.05050 -0.00145 -0.00086 -0.00844 -0.00930 2.04119 A10 2.08307 -0.00084 -0.00021 -0.00341 -0.00362 2.07945 A11 2.08095 0.00045 -0.00026 0.00238 0.00212 2.08306 A12 2.11916 0.00039 0.00047 0.00103 0.00151 2.12067 A13 2.08717 0.00110 -0.00013 0.00571 0.00557 2.09274 A14 2.09801 -0.00055 0.00006 -0.00285 -0.00278 2.09522 A15 2.09801 -0.00055 0.00006 -0.00285 -0.00278 2.09522 A16 2.14349 0.00151 0.00095 0.00544 0.00640 2.14989 A17 2.06985 -0.00075 -0.00047 -0.00272 -0.00320 2.06665 A18 2.06985 -0.00075 -0.00047 -0.00272 -0.00320 2.06665 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 0.002217 0.000450 NO RMS Force 0.000762 0.000300 NO Maximum Displacement 0.020746 0.001800 NO RMS Displacement 0.005309 0.001200 NO Predicted change in Energy=-6.833374D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.211058 -0.725572 2 6 0 0.000000 -1.189226 0.658297 3 6 0 0.000000 1.189226 0.658297 4 6 0 0.000000 1.211058 -0.725572 5 6 0 0.000000 0.000000 -1.426116 6 1 0 0.000000 -2.163842 -1.241749 7 1 0 0.000000 -2.080501 1.274021 8 1 0 0.000000 0.000000 2.318268 9 1 0 0.000000 2.080501 1.274021 10 1 0 0.000000 2.163842 -1.241749 11 1 0 0.000000 0.000000 -2.511182 12 7 0 0.000000 0.000000 1.301581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384041 0.000000 3 C 2.770642 2.378451 0.000000 4 C 2.422116 2.770642 1.384041 0.000000 5 C 1.399080 2.399799 2.399799 1.399080 0.000000 6 H 1.083621 2.135428 3.853989 3.414145 2.171682 7 H 2.180436 1.083276 3.327195 3.851329 3.408698 8 H 3.275916 2.041999 2.041999 3.275916 3.744384 9 H 3.851329 3.327195 1.083276 2.180436 3.408698 10 H 3.414145 3.853989 2.135428 1.083621 2.171682 11 H 2.157560 3.385241 3.385241 2.157560 1.085066 12 N 2.361358 1.352062 1.352062 2.361358 2.727697 6 7 8 9 10 6 H 0.000000 7 H 2.517150 0.000000 8 H 4.166045 2.327861 0.000000 9 H 4.933918 4.161002 2.327861 0.000000 10 H 4.327683 4.933918 4.166045 2.517150 0.000000 11 H 2.508719 4.319288 4.829451 4.319288 2.508719 12 N 3.339272 2.080684 1.016687 2.080684 3.339272 11 12 11 H 0.000000 12 N 3.812763 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 1.211058 -0.716705 2 6 0 0.000000 1.189226 0.667165 3 6 0 0.000000 -1.189226 0.667165 4 6 0 0.000000 -1.211058 -0.716705 5 6 0 0.000000 0.000000 -1.417249 6 1 0 0.000000 2.163842 -1.232882 7 1 0 0.000000 2.080501 1.282888 8 1 0 0.000000 0.000000 2.327136 9 1 0 0.000000 -2.080501 1.282888 10 1 0 0.000000 -2.163842 -1.232882 11 1 0 0.000000 0.000000 -2.502315 12 7 0 0.000000 0.000000 1.310448 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7886954 5.6586796 2.8614746 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 215.9781840030 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\jg2710\3rd year\Y3C\Week 2\Pyridinium\jg2710_py_opt.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) = -248.668069271 A.U. after 10 cycles NFock= 10 Conv=0.41D-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 0.000122850 -0.000139142 2 6 0.000000000 -0.000647334 -0.000375380 3 6 0.000000000 0.000647334 -0.000375380 4 6 0.000000000 -0.000122850 -0.000139142 5 6 0.000000000 0.000000000 0.000906000 6 1 0.000000000 0.000081124 -0.000055196 7 1 0.000000000 0.000190152 0.000246460 8 1 0.000000000 0.000000000 0.000156499 9 1 0.000000000 -0.000190152 0.000246460 10 1 0.000000000 -0.000081124 -0.000055196 11 1 0.000000000 0.000000000 -0.000088490 12 7 0.000000000 0.000000000 -0.000327492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906000 RMS 0.000256161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000497042 RMS 0.000171102 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= -7.69D-05 DEPred=-6.83D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 8.4853D-01 7.7300D-02 Trust test= 1.13D+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 0.13084 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16165 Eigenvalues --- 0.20302 0.22000 0.22038 0.33710 0.33720 Eigenvalues --- 0.33722 0.33725 0.33760 0.35070 0.42111 Eigenvalues --- 0.43562 0.46348 0.46587 0.46896 0.50618 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.70596753D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18096 -0.18096 Iteration 1 RMS(Cart)= 0.00142553 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 7.15D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61546 -0.00022 0.00087 -0.00123 -0.00036 2.61510 R2 2.64388 -0.00024 0.00042 -0.00101 -0.00059 2.64329 R3 2.04775 -0.00005 -0.00009 -0.00010 -0.00019 2.04756 R4 2.04710 -0.00002 0.00000 -0.00007 -0.00007 2.04703 R5 2.55503 0.00022 -0.00010 0.00066 0.00056 2.55559 R6 2.61546 -0.00022 0.00087 -0.00123 -0.00036 2.61510 R7 2.04710 -0.00002 0.00000 -0.00007 -0.00007 2.04703 R8 2.55503 0.00022 -0.00010 0.00066 0.00056 2.55559 R9 2.64388 -0.00024 0.00042 -0.00101 -0.00059 2.64329 R10 2.04775 -0.00005 -0.00009 -0.00010 -0.00019 2.04756 R11 2.05048 0.00009 -0.00016 0.00042 0.00026 2.05074 R12 1.92126 0.00016 -0.00018 0.00063 0.00045 1.92171 A1 2.07945 -0.00015 -0.00066 -0.00041 -0.00107 2.07838 A2 2.08306 0.00016 0.00038 0.00083 0.00121 2.08428 A3 2.12067 -0.00002 0.00027 -0.00042 -0.00014 2.12053 A4 2.15957 0.00045 0.00211 0.00134 0.00345 2.16302 A5 2.08242 -0.00026 -0.00043 -0.00094 -0.00137 2.08105 A6 2.04119 -0.00019 -0.00168 -0.00040 -0.00208 2.03911 A7 2.15957 0.00045 0.00211 0.00134 0.00345 2.16302 A8 2.08242 -0.00026 -0.00043 -0.00094 -0.00137 2.08105 A9 2.04119 -0.00019 -0.00168 -0.00040 -0.00208 2.03911 A10 2.07945 -0.00015 -0.00066 -0.00041 -0.00107 2.07838 A11 2.08306 0.00016 0.00038 0.00083 0.00121 2.08428 A12 2.12067 -0.00002 0.00027 -0.00042 -0.00014 2.12053 A13 2.09274 0.00050 0.00101 0.00161 0.00262 2.09536 A14 2.09522 -0.00025 -0.00050 -0.00081 -0.00131 2.09391 A15 2.09522 -0.00025 -0.00050 -0.00081 -0.00131 2.09391 A16 2.14989 0.00032 0.00116 0.00109 0.00225 2.15214 A17 2.06665 -0.00016 -0.00058 -0.00055 -0.00113 2.06552 A18 2.06665 -0.00016 -0.00058 -0.00055 -0.00113 2.06552 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 0.000497 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.004525 0.001800 NO RMS Displacement 0.001425 0.001200 NO Predicted change in Energy=-4.574926D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.211706 -0.725828 2 6 0 0.000000 -1.190211 0.657856 3 6 0 0.000000 1.190211 0.657856 4 6 0 0.000000 1.211706 -0.725828 5 6 0 0.000000 0.000000 -1.424628 6 1 0 0.000000 -2.163650 -1.243342 7 1 0 0.000000 -2.079476 1.276416 8 1 0 0.000000 0.000000 2.316865 9 1 0 0.000000 2.079476 1.276416 10 1 0 0.000000 2.163650 -1.243342 11 1 0 0.000000 0.000000 -2.509833 12 7 0 0.000000 0.000000 1.299941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383851 0.000000 3 C 2.771964 2.380421 0.000000 4 C 2.423413 2.771964 1.383851 0.000000 5 C 1.398769 2.398612 2.398612 1.398769 0.000000 6 H 1.083521 2.135916 3.855247 3.414798 2.171231 7 H 2.182202 1.083240 3.327682 3.852384 3.408791 8 H 3.275089 2.041791 2.041791 3.275089 3.741493 9 H 3.852384 3.327682 1.083240 2.182202 3.408791 10 H 3.414798 3.855247 2.135916 1.083521 2.171231 11 H 2.156596 3.383911 3.383911 2.156596 1.085205 12 N 2.360503 1.352359 1.352359 2.360503 2.724569 6 7 8 9 10 6 H 0.000000 7 H 2.521163 0.000000 8 H 4.166107 2.325243 0.000000 9 H 4.934906 4.158952 2.325243 0.000000 10 H 4.327299 4.934906 4.166107 2.521163 0.000000 11 H 2.507066 4.319711 4.826698 4.319711 2.507066 12 N 3.339112 2.079609 1.016923 2.079609 3.339112 11 12 11 H 0.000000 12 N 3.809775 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 1.211706 -0.716743 2 6 0 0.000000 1.190211 0.666941 3 6 0 0.000000 -1.190211 0.666941 4 6 0 0.000000 -1.211706 -0.716743 5 6 0 0.000000 0.000000 -1.415543 6 1 0 0.000000 2.163650 -1.234257 7 1 0 0.000000 2.079476 1.285501 8 1 0 0.000000 0.000000 2.325950 9 1 0 0.000000 -2.079476 1.285501 10 1 0 0.000000 -2.163650 -1.234257 11 1 0 0.000000 0.000000 -2.500748 12 7 0 0.000000 0.000000 1.309027 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831527 5.6655993 2.8618862 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 215.9892630440 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\jg2710\3rd year\Y3C\Week 2\Pyridinium\jg2710_py_opt.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) = -248.668073958 A.U. after 7 cycles NFock= 7 Conv=0.68D-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 0.000017792 0.000057179 2 6 0.000000000 -0.000014773 -0.000070769 3 6 0.000000000 0.000014773 -0.000070769 4 6 0.000000000 -0.000017792 0.000057179 5 6 0.000000000 0.000000000 0.000020164 6 1 0.000000000 0.000014384 -0.000054808 7 1 0.000000000 0.000009781 0.000016276 8 1 0.000000000 0.000000000 -0.000045273 9 1 0.000000000 -0.000009781 0.000016276 10 1 0.000000000 -0.000014384 -0.000054808 11 1 0.000000000 0.000000000 -0.000026647 12 7 0.000000000 0.000000000 0.000156001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156001 RMS 0.000038105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062225 RMS 0.000022593 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= -4.69D-06 DEPred=-4.57D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.83D-03 DXNew= 8.4853D-01 2.3498D-02 Trust test= 1.02D+00 RLast= 7.83D-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 0.12032 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16442 Eigenvalues --- 0.21227 0.22000 0.22128 0.33718 0.33720 Eigenvalues --- 0.33725 0.33750 0.33794 0.34785 0.42121 Eigenvalues --- 0.42421 0.46348 0.46587 0.46604 0.51744 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.91276159D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02896 -0.03059 0.00163 Iteration 1 RMS(Cart)= 0.00017087 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.06D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61510 0.00000 -0.00002 0.00003 0.00001 2.61511 R2 2.64329 -0.00004 -0.00002 -0.00007 -0.00009 2.64320 R3 2.04756 0.00001 0.00000 0.00004 0.00004 2.04759 R4 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R5 2.55559 0.00004 0.00002 0.00009 0.00011 2.55569 R6 2.61510 0.00000 -0.00002 0.00003 0.00001 2.61511 R7 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R8 2.55559 0.00004 0.00002 0.00009 0.00011 2.55569 R9 2.64329 -0.00004 -0.00002 -0.00007 -0.00009 2.64320 R10 2.04756 0.00001 0.00000 0.00004 0.00004 2.04759 R11 2.05074 0.00003 0.00001 0.00007 0.00008 2.05082 R12 1.92171 -0.00005 0.00001 -0.00015 -0.00014 1.92157 A1 2.07838 0.00001 -0.00003 0.00004 0.00001 2.07839 A2 2.08428 0.00005 0.00003 0.00033 0.00036 2.08464 A3 2.12053 -0.00006 -0.00001 -0.00037 -0.00038 2.12015 A4 2.16302 0.00001 0.00008 0.00008 0.00016 2.16318 A5 2.08105 0.00001 -0.00004 0.00008 0.00004 2.08109 A6 2.03911 -0.00002 -0.00005 -0.00016 -0.00020 2.03891 A7 2.16302 0.00001 0.00008 0.00008 0.00016 2.16318 A8 2.08105 0.00001 -0.00004 0.00008 0.00004 2.08109 A9 2.03911 -0.00002 -0.00005 -0.00016 -0.00020 2.03891 A10 2.07838 0.00001 -0.00003 0.00004 0.00001 2.07839 A11 2.08428 0.00005 0.00003 0.00033 0.00036 2.08464 A12 2.12053 -0.00006 -0.00001 -0.00037 -0.00038 2.12015 A13 2.09536 0.00000 0.00007 -0.00004 0.00003 2.09539 A14 2.09391 0.00000 -0.00003 0.00002 -0.00001 2.09390 A15 2.09391 0.00000 -0.00003 0.00002 -0.00001 2.09390 A16 2.15214 -0.00005 0.00005 -0.00019 -0.00013 2.15201 A17 2.06552 0.00002 -0.00003 0.00009 0.00007 2.06559 A18 2.06552 0.00002 -0.00003 0.00009 0.00007 2.06559 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 0.000062 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000673 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-6.687858D-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) 119.0824 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.4203 -DE/DX = 0.0001 ! ! A3 A(5,1,6) 121.4974 -DE/DX = -0.0001 ! ! A4 A(1,2,7) 123.9319 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.2356 -DE/DX = 0.0 ! ! A6 A(7,2,12) 116.8325 -DE/DX = 0.0 ! ! A7 A(4,3,9) 123.9319 -DE/DX = 0.0 ! ! A8 A(4,3,12) 119.2356 -DE/DX = 0.0 ! ! A9 A(9,3,12) 116.8325 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.0824 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.4203 -DE/DX = 0.0001 ! ! A12 A(5,4,10) 121.4974 -DE/DX = -0.0001 ! ! A13 A(1,5,4) 120.0553 -DE/DX = 0.0 ! ! A14 A(1,5,11) 119.9724 -DE/DX = 0.0 ! ! A15 A(4,5,11) 119.9724 -DE/DX = 0.0 ! ! A16 A(2,12,3) 123.3087 -DE/DX = 0.0 ! ! A17 A(2,12,8) 118.3456 -DE/DX = 0.0 ! ! A18 A(3,12,8) 118.3456 -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 -1.211706 -0.725828 2 6 0 0.000000 -1.190211 0.657856 3 6 0 0.000000 1.190211 0.657856 4 6 0 0.000000 1.211706 -0.725828 5 6 0 0.000000 0.000000 -1.424628 6 1 0 0.000000 -2.163650 -1.243342 7 1 0 0.000000 -2.079476 1.276416 8 1 0 0.000000 0.000000 2.316865 9 1 0 0.000000 2.079476 1.276416 10 1 0 0.000000 2.163650 -1.243342 11 1 0 0.000000 0.000000 -2.509833 12 7 0 0.000000 0.000000 1.299941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383851 0.000000 3 C 2.771964 2.380421 0.000000 4 C 2.423413 2.771964 1.383851 0.000000 5 C 1.398769 2.398612 2.398612 1.398769 0.000000 6 H 1.083521 2.135916 3.855247 3.414798 2.171231 7 H 2.182202 1.083240 3.327682 3.852384 3.408791 8 H 3.275089 2.041791 2.041791 3.275089 3.741493 9 H 3.852384 3.327682 1.083240 2.182202 3.408791 10 H 3.414798 3.855247 2.135916 1.083521 2.171231 11 H 2.156596 3.383911 3.383911 2.156596 1.085205 12 N 2.360503 1.352359 1.352359 2.360503 2.724569 6 7 8 9 10 6 H 0.000000 7 H 2.521163 0.000000 8 H 4.166107 2.325243 0.000000 9 H 4.934906 4.158952 2.325243 0.000000 10 H 4.327299 4.934906 4.166107 2.521163 0.000000 11 H 2.507066 4.319711 4.826698 4.319711 2.507066 12 N 3.339112 2.079609 1.016923 2.079609 3.339112 11 12 11 H 0.000000 12 N 3.809775 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 1.211706 -0.716743 2 6 0 0.000000 1.190211 0.666941 3 6 0 0.000000 -1.190211 0.666941 4 6 0 0.000000 -1.211706 -0.716743 5 6 0 0.000000 0.000000 -1.415543 6 1 0 0.000000 2.163650 -1.234257 7 1 0 0.000000 2.079476 1.285501 8 1 0 0.000000 0.000000 2.325950 9 1 0 0.000000 -2.079476 1.285501 10 1 0 0.000000 -2.163650 -1.234257 11 1 0 0.000000 0.000000 -2.500748 12 7 0 0.000000 0.000000 1.309027 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831527 5.6655993 2.8618862 ********************************************************************** 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 -1.21401 -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 -0.05981 Alpha virt. eigenvalues -- -0.04343 -0.03530 -0.00495 0.01202 0.06133 Alpha virt. eigenvalues -- 0.08176 0.09928 0.10519 0.22787 0.25360 Alpha virt. eigenvalues -- 0.31050 0.32158 0.34488 0.36223 0.38381 Alpha virt. eigenvalues -- 0.38783 0.39753 0.40259 0.41020 0.43118 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 0.94544 Alpha virt. eigenvalues -- 0.96118 1.01904 1.05306 1.05611 1.17129 Alpha virt. eigenvalues -- 1.17287 1.19577 1.19722 1.22931 1.27448 Alpha virt. eigenvalues -- 1.49187 1.52415 1.55292 1.67951 1.68150 Alpha virt. eigenvalues -- 1.74586 1.75805 1.76372 1.76526 1.77669 Alpha virt. eigenvalues -- 1.81694 1.87604 1.91155 2.06880 2.08228 Alpha virt. eigenvalues -- 2.13626 2.15861 2.16481 2.19605 2.20169 Alpha virt. eigenvalues -- 2.20806 2.22534 2.22918 2.26427 2.26484 Alpha virt. eigenvalues -- 2.27926 2.36167 2.39381 2.39826 2.45312 Alpha virt. eigenvalues -- 2.57583 2.60423 2.61724 2.83165 2.85817 Alpha virt. eigenvalues -- 2.90802 3.03108 3.03178 3.04326 3.17194 Alpha virt. eigenvalues -- 3.28349 3.32199 3.75443 3.86417 3.94838 Alpha virt. eigenvalues -- 3.98241 4.13670 4.22309 4.57602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.781383 0.544349 -0.035856 -0.018871 0.514064 0.384673 2 C 0.544349 4.712268 -0.053546 -0.035856 -0.034410 -0.034469 3 C -0.035856 -0.053546 4.712268 0.544349 -0.034410 0.000292 4 C -0.018871 -0.035856 0.544349 4.781383 0.514064 0.003882 5 C 0.514064 -0.034410 -0.034410 0.514064 4.757835 -0.026766 6 H 0.384673 -0.034469 0.000292 0.003882 -0.026766 0.487336 7 H -0.024922 0.382043 0.003085 0.000146 0.003233 -0.003081 8 H 0.003910 -0.027776 -0.027776 0.003910 -0.000052 -0.000105 9 H 0.000146 0.003085 0.382043 -0.024922 0.003233 0.000009 10 H 0.003882 0.000292 -0.034469 0.384673 -0.026766 -0.000109 11 H -0.034063 0.004484 0.004484 -0.034063 0.381155 -0.004563 12 N -0.013240 0.360881 0.360881 -0.013240 -0.042671 0.003386 7 8 9 10 11 12 1 C -0.024922 0.003910 0.000146 0.003882 -0.034063 -0.013240 2 C 0.382043 -0.027776 0.003085 0.000292 0.004484 0.360881 3 C 0.003085 -0.027776 0.382043 -0.034469 0.004484 0.360881 4 C 0.000146 0.003910 -0.024922 0.384673 -0.034063 -0.013240 5 C 0.003233 -0.000052 0.003233 -0.026766 0.381155 -0.042671 6 H -0.003081 -0.000105 0.000009 -0.000109 -0.004563 0.003386 7 H 0.473718 -0.004808 -0.000135 0.000009 -0.000107 -0.040610 8 H -0.004808 0.358385 -0.004808 -0.000105 0.000013 0.357161 9 H -0.000135 -0.004808 0.473718 -0.003081 -0.000107 -0.040610 10 H 0.000009 -0.000105 -0.003081 0.487336 -0.004563 0.003386 11 H -0.000107 0.000013 -0.000107 -0.004563 0.496697 -0.000012 12 N -0.040610 0.357161 -0.040610 0.003386 -0.000012 6.537157 Mulliken charges: 1 1 C -0.105455 2 C 0.178653 3 C 0.178653 4 C -0.105455 5 C -0.008508 6 H 0.189515 7 H 0.211429 8 H 0.342050 9 H 0.211429 10 H 0.189515 11 H 0.190643 12 N -0.472469 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084060 2 C 0.390082 3 C 0.390082 4 C 0.084060 5 C 0.182136 12 N -0.130419 Electronic spatial extent (au): = 433.1652 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= -20.5249 ZZ= -16.7625 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1739 YY= 3.7058 ZZ= 7.4681 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= 1.7583 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.8394 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.0055 YYYY= -204.3921 ZZZZ= -173.6001 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.7605 XXZZ= -51.4851 YYZZ= -64.6980 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.159892630440D+02 E-N=-9.985017537509D+02 KE= 2.461911290804D+02 Symmetry A1 KE= 1.602107797623D+02 Symmetry A2 KE= 2.340145871864D+00 Symmetry B1 KE= 5.025401959833D+00 Symmetry B2 KE= 7.861480148639D+01 1|1| IMPERIAL COLLEGE-CHWS-147|FOpt|RB3LYP|6-31G(d,p)|C5H6N1(1+)|JG271 0|18-Nov-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||jg2710_py_o pt||1,1|C,0.,-1.2117063147,-0.7258279877|C,0.,-1.1902107099,0.65785570 64|C,0.,1.1902107099,0.6578557064|C,0.,1.2117063147,-0.7258279877|C,0. ,0.,-1.4246281683|H,0.,-2.1636495078,-1.2433422042|H,0.,-2.0794762275, 1.2764155022|H,0.,0.,2.3168645219|H,0.,2.0794762275,1.2764155022|H,0., 2.1636495078,-1.2433422042|H,0.,0.,-2.5098334193|N,0.,0.,1.2999412522| |Version=EM64W-G09RevD.01|State=1-A1|HF=-248.668074|RMSD=6.751e-009|RM SF=3.810e-005|Dipole=0.,0.,0.7367918|Quadrupole=-8.3075111,2.7551492,5 .5523619,0.,0.,0.|PG=C02V [C2(H1C1N1H1),SGV(C4H4)]||@ HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 14:15:38 2013.