Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1480. 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 09-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kvm12\3rdYearLabs\kvm_pydridinium_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-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; 1/7=10,14=-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; 1/7=10,14=-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; ----------------------- Pyridinium Optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.20926 0.69817 0. C 1.20926 -0.69817 0. C 0. -1.39634 0. C -1.20926 -0.69817 0. C -1.20926 0.69817 0. H 0. 2.48268 0. H 2.15007 1.24134 0. H 2.15007 -1.24134 0. H 0. -2.48268 0. H -2.15007 -1.24134 0. H -2.15007 1.24134 0. N 0. 1.39634 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 estimate D2E/DX2 ! ! R2 R(1,7) 1.0863 estimate D2E/DX2 ! ! R3 R(1,12) 1.3963 estimate D2E/DX2 ! ! R4 R(2,3) 1.3963 estimate D2E/DX2 ! ! R5 R(2,8) 1.0863 estimate D2E/DX2 ! ! R6 R(3,4) 1.3963 estimate D2E/DX2 ! ! R7 R(3,9) 1.0863 estimate D2E/DX2 ! ! R8 R(4,5) 1.3963 estimate D2E/DX2 ! ! R9 R(4,10) 1.0863 estimate D2E/DX2 ! ! R10 R(5,11) 1.0863 estimate D2E/DX2 ! ! R11 R(5,12) 1.3963 estimate D2E/DX2 ! ! R12 R(6,12) 1.0863 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,12) 120.0 estimate D2E/DX2 ! ! A3 A(7,1,12) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,11) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,12) 120.0 estimate D2E/DX2 ! ! A15 A(11,5,12) 120.0 estimate D2E/DX2 ! ! A16 A(1,12,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,12,6) 120.0 estimate D2E/DX2 ! ! A18 A(5,12,6) 120.0 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 0.0 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,12,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,12,6) 180.0 estimate D2E/DX2 ! ! D7 D(7,1,12,5) 180.0 estimate D2E/DX2 ! ! D8 D(7,1,12,6) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 180.0 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 180.0 estimate D2E/DX2 ! ! D15 D(9,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(9,3,4,10) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,11) 180.0 estimate D2E/DX2 ! ! D18 D(3,4,5,12) 0.0 estimate D2E/DX2 ! ! D19 D(10,4,5,11) 0.0 estimate D2E/DX2 ! ! D20 D(10,4,5,12) 180.0 estimate D2E/DX2 ! ! D21 D(4,5,12,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,12,6) 180.0 estimate D2E/DX2 ! ! D23 D(11,5,12,1) 180.0 estimate D2E/DX2 ! ! D24 D(11,5,12,6) 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 1.209263 0.698168 0.000000 2 6 0 1.209263 -0.698168 0.000000 3 6 0 0.000000 -1.396337 0.000000 4 6 0 -1.209263 -0.698168 0.000000 5 6 0 -1.209263 0.698168 0.000000 6 1 0 0.000000 2.482682 0.000000 7 1 0 2.150066 1.241341 0.000000 8 1 0 2.150066 -1.241341 0.000000 9 1 0 0.000000 -2.482682 0.000000 10 1 0 -2.150066 -1.241341 0.000000 11 1 0 -2.150066 1.241341 0.000000 12 7 0 0.000000 1.396337 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396336 0.000000 3 C 2.418526 1.396337 0.000000 4 C 2.792673 2.418526 1.396337 0.000000 5 C 2.418526 2.792673 2.418526 1.396336 0.000000 6 H 2.155645 3.402958 3.879019 3.402958 2.155645 7 H 1.086346 2.155645 3.402959 3.879019 3.402959 8 H 2.155645 1.086346 2.155646 3.402959 3.879019 9 H 3.402958 2.155645 1.086345 2.155645 3.402958 10 H 3.879019 3.402959 2.155646 1.086346 2.155645 11 H 3.402959 3.879019 3.402959 2.155645 1.086346 12 N 1.396337 2.418526 2.792674 2.418526 1.396337 6 7 8 9 10 6 H 0.000000 7 H 2.482682 0.000000 8 H 4.300132 2.482682 0.000000 9 H 4.965364 4.300132 2.482682 0.000000 10 H 4.300132 4.965365 4.300132 2.482682 0.000000 11 H 2.482682 4.300132 4.965365 4.300132 2.482682 12 N 1.086345 2.155646 3.402959 3.879019 3.402959 11 12 11 H 0.000000 12 N 2.155646 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 1.209263 0.665695 2 6 0 0.000000 1.209263 -0.730641 3 6 0 0.000000 0.000000 -1.428810 4 6 0 0.000000 -1.209263 -0.730641 5 6 0 0.000000 -1.209263 0.665695 6 1 0 0.000000 0.000000 2.450209 7 1 0 0.000000 2.150066 1.208868 8 1 0 0.000000 2.150066 -1.273814 9 1 0 0.000000 0.000000 -2.515155 10 1 0 0.000000 -2.150066 -1.273814 11 1 0 0.000000 -2.150066 1.208868 12 7 0 0.000000 0.000000 1.363864 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6894722 5.4556050 2.7850424 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 212.9757935628 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) (B2) (B1) (A1) (B1) (A2) Virtual (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (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) = -248.658932722 A.U. after 15 cycles NFock= 15 Conv=0.36D-09 -V/T= 2.0116 ********************************************************************** 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) (B2) (B1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (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 -- -14.64332 -10.46298 -10.46297 -10.41659 -10.40825 Alpha occ. eigenvalues -- -10.40823 -1.18638 -1.02134 -0.98177 -0.85935 Alpha occ. eigenvalues -- -0.84703 -0.77516 -0.70252 -0.69652 -0.66368 Alpha occ. eigenvalues -- -0.64502 -0.62491 -0.57361 -0.57271 -0.50650 Alpha occ. eigenvalues -- -0.47458 Alpha virt. eigenvalues -- -0.26382 -0.22018 -0.14209 -0.07706 -0.07055 Alpha virt. eigenvalues -- -0.04818 -0.04188 -0.01029 0.01534 0.04908 Alpha virt. eigenvalues -- 0.06754 0.09359 0.10123 0.23359 0.24900 Alpha virt. eigenvalues -- 0.30588 0.31418 0.33410 0.35190 0.38703 Alpha virt. eigenvalues -- 0.39243 0.39713 0.40163 0.41178 0.43743 Alpha virt. eigenvalues -- 0.45818 0.49210 0.56963 0.58610 0.61369 Alpha virt. eigenvalues -- 0.62600 0.63779 0.64881 0.70227 0.71797 Alpha virt. eigenvalues -- 0.76172 0.78512 0.86776 0.88837 0.94028 Alpha virt. eigenvalues -- 0.95698 1.02146 1.03491 1.06307 1.16541 Alpha virt. eigenvalues -- 1.17260 1.19642 1.19844 1.22426 1.27075 Alpha virt. eigenvalues -- 1.50235 1.51589 1.53948 1.66857 1.68240 Alpha virt. eigenvalues -- 1.70866 1.72888 1.75013 1.75804 1.75871 Alpha virt. eigenvalues -- 1.80714 1.84525 1.85558 2.05334 2.06585 Alpha virt. eigenvalues -- 2.10578 2.12239 2.14119 2.18418 2.19667 Alpha virt. eigenvalues -- 2.20030 2.22504 2.23936 2.25412 2.26289 Alpha virt. eigenvalues -- 2.27441 2.36744 2.38024 2.38302 2.41822 Alpha virt. eigenvalues -- 2.54440 2.58039 2.58212 2.78226 2.81556 Alpha virt. eigenvalues -- 2.86522 2.94795 3.03418 3.03925 3.13033 Alpha virt. eigenvalues -- 3.25706 3.28671 3.70615 3.86741 3.93657 Alpha virt. eigenvalues -- 3.95752 4.11538 4.20786 4.53740 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.723979 0.542191 -0.033148 -0.032588 -0.050604 -0.023640 2 C 0.542191 4.780083 0.514876 -0.024817 -0.032588 0.002708 3 C -0.033148 0.514876 4.753775 0.514876 -0.033148 -0.000013 4 C -0.032588 -0.024817 0.514876 4.780083 0.542191 0.002708 5 C -0.050604 -0.032588 -0.033148 0.542191 4.723979 -0.023640 6 H -0.023640 0.002708 -0.000013 0.002708 -0.023640 0.351876 7 H 0.380398 -0.026721 0.003429 0.000189 0.002396 -0.003021 8 H -0.033812 0.383583 -0.028068 0.004181 0.000193 -0.000076 9 H 0.004446 -0.033898 0.379634 -0.033898 0.004446 0.000010 10 H 0.000193 0.004181 -0.028068 0.383583 -0.033812 -0.000076 11 H 0.002396 0.000189 0.003429 -0.026721 0.380398 -0.003021 12 N 0.340897 -0.012302 -0.040653 -0.012302 0.340897 0.336037 7 8 9 10 11 12 1 C 0.380398 -0.033812 0.004446 0.000193 0.002396 0.340897 2 C -0.026721 0.383583 -0.033898 0.004181 0.000189 -0.012302 3 C 0.003429 -0.028068 0.379634 -0.028068 0.003429 -0.040653 4 C 0.000189 0.004181 -0.033898 0.383583 -0.026721 -0.012302 5 C 0.002396 0.000193 0.004446 -0.033812 0.380398 0.340897 6 H -0.003021 -0.000076 0.000010 -0.000076 -0.003021 0.336037 7 H 0.470079 -0.003386 -0.000113 0.000007 -0.000091 -0.036503 8 H -0.003386 0.490047 -0.004713 -0.000121 0.000007 0.003161 9 H -0.000113 -0.004713 0.499024 -0.004713 -0.000113 -0.000024 10 H 0.000007 -0.000121 -0.004713 0.490047 -0.003386 0.003161 11 H -0.000091 0.000007 -0.000113 -0.003386 0.470079 -0.036503 12 N -0.036503 0.003161 -0.000024 0.003161 -0.036503 6.625571 Mulliken charges: 1 1 C 0.179293 2 C -0.097486 3 C -0.006921 4 C -0.097486 5 C 0.179293 6 H 0.360145 7 H 0.213337 8 H 0.189003 9 H 0.189915 10 H 0.189003 11 H 0.213337 12 N -0.511433 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.392630 2 C 0.091517 3 C 0.182994 4 C 0.091517 5 C 0.392630 12 N -0.151288 Electronic spatial extent (au): = 442.9865 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8767 Tot= 1.8767 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7005 YY= -20.1433 ZZ= -16.0647 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7310 YY= 3.8262 ZZ= 7.9048 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 15.3191 XYY= 0.0000 XXY= 0.0000 XXZ= 1.4682 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.7333 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.4814 YYYY= -204.3359 ZZZZ= -170.6472 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.7671 XXZZ= -53.4780 YYZZ= -67.3867 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.129757935628D+02 E-N=-9.923247951026D+02 KE= 2.458003902074D+02 Symmetry A1 KE= 1.599784939147D+02 Symmetry A2 KE= 2.330798706217D+00 Symmetry B1 KE= 5.007975060721D+00 Symmetry B2 KE= 7.848312252577D+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 -0.021648632 0.004084722 0.000000000 2 6 -0.002245492 0.008895658 0.000000000 3 6 0.000000000 0.001007529 0.000000000 4 6 0.002245492 0.008895658 0.000000000 5 6 0.021648632 0.004084722 0.000000000 6 1 0.000000000 -0.048732089 0.000000000 7 1 -0.006246461 0.006364875 0.000000000 8 1 0.000085936 0.003816527 0.000000000 9 1 0.000000000 0.000726358 0.000000000 10 1 -0.000085936 0.003816527 0.000000000 11 1 0.006246461 0.006364875 0.000000000 12 7 0.000000000 0.000674636 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.048732089 RMS 0.010143508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048732089 RMS 0.010975507 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 --- 0.01740 0.01821 0.01920 0.01957 0.02057 Eigenvalues --- 0.02137 0.02137 0.02137 0.02137 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.35238 0.35238 Eigenvalues --- 0.35238 0.35238 0.35238 0.35238 0.41938 Eigenvalues --- 0.41938 0.46233 0.46233 0.46233 0.46233 RFO step: Lambda=-1.70307681D-02 EMin= 1.74023507D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05022920 RMS(Int)= 0.00103957 Iteration 2 RMS(Cart)= 0.00125876 RMS(Int)= 0.00014050 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00014050 ClnCor: largest displacement from symmetrization is 8.50D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63869 -0.01358 0.00000 -0.02833 -0.02832 2.61037 R2 2.05290 -0.00223 0.00000 -0.00603 -0.00603 2.04687 R3 2.63869 -0.03820 0.00000 -0.08358 -0.08336 2.55534 R4 2.63869 -0.00028 0.00000 0.00332 0.00310 2.64179 R5 2.05290 -0.00183 0.00000 -0.00496 -0.00496 2.04793 R6 2.63869 -0.00028 0.00000 0.00332 0.00310 2.64179 R7 2.05289 -0.00073 0.00000 -0.00197 -0.00197 2.05093 R8 2.63869 -0.01358 0.00000 -0.02833 -0.02832 2.61037 R9 2.05290 -0.00183 0.00000 -0.00496 -0.00496 2.04793 R10 2.05290 -0.00223 0.00000 -0.00603 -0.00603 2.04687 R11 2.63869 -0.03820 0.00000 -0.08358 -0.08336 2.55534 R12 2.05289 -0.04873 0.00000 -0.13192 -0.13192 1.92098 A1 2.09440 0.00910 0.00000 0.05508 0.05496 2.14936 A2 2.09440 -0.00048 0.00000 -0.01001 -0.00979 2.08461 A3 2.09439 -0.00862 0.00000 -0.04506 -0.04518 2.04922 A4 2.09440 -0.00456 0.00000 -0.01124 -0.01146 2.08294 A5 2.09440 -0.00116 0.00000 -0.01379 -0.01369 2.08071 A6 2.09439 0.00572 0.00000 0.02503 0.02514 2.11954 A7 2.09439 -0.00537 0.00000 -0.00666 -0.00710 2.08729 A8 2.09440 0.00268 0.00000 0.00333 0.00355 2.09795 A9 2.09440 0.00268 0.00000 0.00333 0.00355 2.09795 A10 2.09440 -0.00456 0.00000 -0.01124 -0.01146 2.08294 A11 2.09439 0.00572 0.00000 0.02503 0.02514 2.11954 A12 2.09440 -0.00116 0.00000 -0.01379 -0.01369 2.08071 A13 2.09440 0.00910 0.00000 0.05508 0.05496 2.14936 A14 2.09440 -0.00048 0.00000 -0.01001 -0.00979 2.08461 A15 2.09439 -0.00862 0.00000 -0.04506 -0.04518 2.04922 A16 2.09439 0.01544 0.00000 0.04916 0.04959 2.14398 A17 2.09440 -0.00772 0.00000 -0.02458 -0.02479 2.06960 A18 2.09440 -0.00772 0.00000 -0.02458 -0.02479 2.06960 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.048732 0.000015 NO RMS Force 0.010976 0.000010 NO Maximum Displacement 0.243266 0.000060 NO RMS Displacement 0.050489 0.000040 NO Predicted change in Energy=-8.941891D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.187463 0.690542 0.000000 2 6 0 1.208193 -0.690651 0.000000 3 6 0 0.000000 -1.393935 0.000000 4 6 0 -1.208193 -0.690651 0.000000 5 6 0 -1.187463 0.690542 0.000000 6 1 0 0.000000 2.353951 0.000000 7 1 0 2.085345 1.296375 0.000000 8 1 0 2.161879 -1.205362 0.000000 9 1 0 0.000000 -2.479239 0.000000 10 1 0 -2.161879 -1.205362 0.000000 11 1 0 -2.085345 1.296375 0.000000 12 7 0 0.000000 1.337414 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381348 0.000000 3 C 2.398981 1.397976 0.000000 4 C 2.765296 2.416385 1.397976 0.000000 5 C 2.374927 2.765296 2.398981 1.381348 0.000000 6 H 2.043771 3.275565 3.747886 3.275565 2.043771 7 H 1.083155 2.172019 3.403885 3.846513 3.328409 8 H 2.131651 1.083719 2.170088 3.409151 3.848707 9 H 3.384905 2.158420 1.085305 2.158420 3.384905 10 H 3.848707 3.409151 2.170088 1.083719 2.131651 11 H 3.328409 3.846513 3.403885 2.172019 1.083155 12 N 1.352225 2.360672 2.731348 2.360672 1.352225 6 7 8 9 10 6 H 0.000000 7 H 2.338189 0.000000 8 H 4.164425 2.502908 0.000000 9 H 4.833190 4.313227 2.509280 0.000000 10 H 4.164425 4.929260 4.323759 2.509280 0.000000 11 H 2.338189 4.170690 4.929260 4.313227 2.502908 12 N 1.016538 2.085749 3.337579 3.816653 3.337579 11 12 11 H 0.000000 12 N 2.085749 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 1.187463 0.666037 2 6 0 0.000000 1.208193 -0.715156 3 6 0 0.000000 0.000000 -1.418440 4 6 0 0.000000 -1.208193 -0.715156 5 6 0 0.000000 -1.187463 0.666037 6 1 0 0.000000 0.000000 2.329446 7 1 0 0.000000 2.085345 1.271870 8 1 0 0.000000 2.161879 -1.229867 9 1 0 0.000000 0.000000 -2.503744 10 1 0 0.000000 -2.161879 -1.229867 11 1 0 0.000000 -2.085345 1.271870 12 7 0 0.000000 0.000000 1.312908 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8048741 5.6594466 2.8656190 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 216.1221058767 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= 9.09D-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: "\\icnas2.cc.ic.ac.uk\kvm12\3rdYearLabs\kvm_pydridinium_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=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) = -248.667988634 A.U. after 13 cycles NFock= 13 Conv=0.15D-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 0.001312042 0.001507862 0.000000000 2 6 0.001097722 -0.002775827 0.000000000 3 6 0.000000000 0.000815823 0.000000000 4 6 -0.001097722 -0.002775827 0.000000000 5 6 -0.001312042 0.001507862 0.000000000 6 1 0.000000000 0.000275691 0.000000000 7 1 -0.000750215 0.001265869 0.000000000 8 1 -0.000082706 -0.000050885 0.000000000 9 1 0.000000000 0.000134044 0.000000000 10 1 0.000082706 -0.000050885 0.000000000 11 1 0.000750215 0.001265869 0.000000000 12 7 0.000000000 -0.001119594 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002775827 RMS 0.000945354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002346962 RMS 0.000736002 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= -9.06D-03 DEPred=-8.94D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 5.0454D-01 6.6428D-01 Trust test= 1.01D+00 RLast= 2.21D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01740 0.01814 0.01933 0.01971 0.02054 Eigenvalues --- 0.02137 0.02137 0.02137 0.02137 0.15679 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16049 Eigenvalues --- 0.21762 0.22000 0.22042 0.35235 0.35238 Eigenvalues --- 0.35238 0.35238 0.35238 0.36017 0.41699 Eigenvalues --- 0.41914 0.46037 0.46233 0.46233 0.48474 RFO step: Lambda=-1.14449756D-04 EMin= 1.74023507D-02 Quartic linear search produced a step of 0.01337. Iteration 1 RMS(Cart)= 0.00493279 RMS(Int)= 0.00002590 Iteration 2 RMS(Cart)= 0.00002714 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 ClnCor: largest displacement from symmetrization is 8.72D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61037 0.00235 -0.00038 0.00542 0.00504 2.61541 R2 2.04687 0.00009 -0.00008 0.00031 0.00023 2.04710 R3 2.55534 0.00003 -0.00111 0.00079 -0.00032 2.55502 R4 2.64179 0.00090 0.00004 0.00203 0.00207 2.64386 R5 2.04793 -0.00005 -0.00007 -0.00009 -0.00015 2.04778 R6 2.64179 0.00090 0.00004 0.00203 0.00207 2.64386 R7 2.05093 -0.00013 -0.00003 -0.00036 -0.00039 2.05054 R8 2.61037 0.00235 -0.00038 0.00542 0.00504 2.61541 R9 2.04793 -0.00005 -0.00007 -0.00009 -0.00015 2.04778 R10 2.04687 0.00009 -0.00008 0.00031 0.00023 2.04710 R11 2.55534 0.00003 -0.00111 0.00079 -0.00032 2.55502 R12 1.92098 0.00028 -0.00176 0.00218 0.00042 1.92139 A1 2.14936 0.00173 0.00074 0.00991 0.01064 2.16000 A2 2.08461 -0.00045 -0.00013 -0.00216 -0.00229 2.08232 A3 2.04922 -0.00128 -0.00060 -0.00775 -0.00836 2.04086 A4 2.08294 -0.00081 -0.00015 -0.00340 -0.00356 2.07938 A5 2.08071 0.00049 -0.00018 0.00251 0.00233 2.08304 A6 2.11954 0.00032 0.00034 0.00089 0.00123 2.12077 A7 2.08729 0.00114 -0.00009 0.00570 0.00560 2.09289 A8 2.09795 -0.00057 0.00005 -0.00285 -0.00280 2.09515 A9 2.09795 -0.00057 0.00005 -0.00285 -0.00280 2.09515 A10 2.08294 -0.00081 -0.00015 -0.00340 -0.00356 2.07938 A11 2.11954 0.00032 0.00034 0.00089 0.00123 2.12077 A12 2.08071 0.00049 -0.00018 0.00251 0.00233 2.08304 A13 2.14936 0.00173 0.00074 0.00991 0.01064 2.16000 A14 2.08461 -0.00045 -0.00013 -0.00216 -0.00229 2.08232 A15 2.04922 -0.00128 -0.00060 -0.00775 -0.00836 2.04086 A16 2.14398 0.00139 0.00066 0.00543 0.00610 2.15008 A17 2.06960 -0.00069 -0.00033 -0.00271 -0.00305 2.06655 A18 2.06960 -0.00069 -0.00033 -0.00271 -0.00305 2.06655 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.002347 0.000015 NO RMS Force 0.000736 0.000010 NO Maximum Displacement 0.019344 0.000060 NO RMS Displacement 0.004931 0.000040 NO Predicted change in Energy=-6.027366D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.189282 0.690508 0.000000 2 6 0 1.211104 -0.693337 0.000000 3 6 0 0.000000 -1.393783 0.000000 4 6 0 -1.211104 -0.693337 0.000000 5 6 0 -1.189282 0.690508 0.000000 6 1 0 0.000000 2.350434 0.000000 7 1 0 2.080296 1.306612 0.000000 8 1 0 2.163910 -1.209506 0.000000 9 1 0 0.000000 -2.478880 0.000000 10 1 0 -2.163910 -1.209506 0.000000 11 1 0 -2.080296 1.306612 0.000000 12 7 0 0.000000 1.333676 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384017 0.000000 3 C 2.399721 1.399070 0.000000 4 C 2.770718 2.422208 1.399070 0.000000 5 C 2.378564 2.770718 2.399721 1.384017 0.000000 6 H 2.041995 3.275868 3.744217 3.275868 2.041995 7 H 1.083277 2.180662 3.408777 3.851377 3.327120 8 H 2.135405 1.083637 2.171742 3.414257 3.854082 9 H 3.385176 2.157531 1.085098 2.157531 3.385176 10 H 3.854082 3.414257 2.171742 1.083637 2.135405 11 H 3.327120 3.851377 3.408777 2.180662 1.083277 12 N 1.352056 2.361261 2.727459 2.361261 1.352056 6 7 8 9 10 6 H 0.000000 7 H 2.327487 0.000000 8 H 4.166015 2.517507 0.000000 9 H 4.829314 4.319442 2.508748 0.000000 10 H 4.166015 4.933977 4.327819 2.508748 0.000000 11 H 2.327487 4.160592 4.933977 4.319442 2.517507 12 N 1.016758 2.080472 3.339204 3.812557 3.339204 11 12 11 H 0.000000 12 N 2.080472 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 1.189282 0.667139 2 6 0 0.000000 1.211104 -0.716705 3 6 0 0.000000 0.000000 -1.417152 4 6 0 0.000000 -1.211104 -0.716705 5 6 0 0.000000 -1.189282 0.667139 6 1 0 0.000000 0.000000 2.327065 7 1 0 0.000000 2.080296 1.283243 8 1 0 0.000000 2.163910 -1.232875 9 1 0 0.000000 0.000000 -2.502249 10 1 0 0.000000 -2.163910 -1.232875 11 1 0 0.000000 -2.080296 1.283243 12 7 0 0.000000 0.000000 1.310307 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7883802 5.6591938 2.8615290 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 215.9796527126 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: "\\icnas2.cc.ic.ac.uk\kvm12\3rdYearLabs\kvm_pydridinium_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-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) = -248.668056817 A.U. after 10 cycles NFock= 10 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 0.000611605 -0.000312060 0.000000000 2 6 -0.000079958 -0.000161552 0.000000000 3 6 0.000000000 0.000867093 0.000000000 4 6 0.000079958 -0.000161552 0.000000000 5 6 -0.000611605 -0.000312060 0.000000000 6 1 0.000000000 0.000102647 0.000000000 7 1 -0.000167036 0.000204639 0.000000000 8 1 -0.000098655 -0.000054925 0.000000000 9 1 0.000000000 -0.000066514 0.000000000 10 1 0.000098655 -0.000054925 0.000000000 11 1 0.000167036 0.000204639 0.000000000 12 7 0.000000000 -0.000255428 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867093 RMS 0.000235995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000491786 RMS 0.000160839 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= -6.82D-05 DEPred=-6.03D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 8.4853D-01 7.2178D-02 Trust test= 1.13D+00 RLast= 2.41D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.01740 0.01813 0.01936 0.01973 0.02053 Eigenvalues --- 0.02137 0.02137 0.02137 0.02137 0.13157 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16174 Eigenvalues --- 0.20142 0.22000 0.22043 0.35230 0.35238 Eigenvalues --- 0.35238 0.35238 0.35262 0.36060 0.41940 Eigenvalues --- 0.43247 0.46233 0.46233 0.46613 0.51085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.22832009D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17300 -0.17300 Iteration 1 RMS(Cart)= 0.00132189 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 8.87D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61541 -0.00019 0.00087 -0.00115 -0.00028 2.61513 R2 2.04710 -0.00002 0.00004 -0.00010 -0.00006 2.04703 R3 2.55502 0.00024 -0.00006 0.00065 0.00059 2.55561 R4 2.64386 -0.00024 0.00036 -0.00095 -0.00059 2.64327 R5 2.04778 -0.00006 -0.00003 -0.00018 -0.00021 2.04757 R6 2.64386 -0.00024 0.00036 -0.00095 -0.00059 2.64327 R7 2.05054 0.00007 -0.00007 0.00027 0.00020 2.05074 R8 2.61541 -0.00019 0.00087 -0.00115 -0.00028 2.61513 R9 2.04778 -0.00006 -0.00003 -0.00018 -0.00021 2.04757 R10 2.04710 -0.00002 0.00004 -0.00010 -0.00006 2.04703 R11 2.55502 0.00024 -0.00006 0.00065 0.00059 2.55561 R12 1.92139 0.00010 0.00007 0.00019 0.00027 1.92166 A1 2.16000 0.00040 0.00184 0.00119 0.00303 2.16303 A2 2.08232 -0.00025 -0.00040 -0.00090 -0.00130 2.08102 A3 2.04086 -0.00014 -0.00145 -0.00029 -0.00173 2.03913 A4 2.07938 -0.00014 -0.00062 -0.00043 -0.00105 2.07833 A5 2.08304 0.00017 0.00040 0.00086 0.00126 2.08430 A6 2.12077 -0.00003 0.00021 -0.00042 -0.00021 2.12056 A7 2.09289 0.00049 0.00097 0.00160 0.00257 2.09546 A8 2.09515 -0.00025 -0.00048 -0.00080 -0.00129 2.09386 A9 2.09515 -0.00025 -0.00048 -0.00080 -0.00129 2.09386 A10 2.07938 -0.00014 -0.00062 -0.00043 -0.00105 2.07833 A11 2.12077 -0.00003 0.00021 -0.00042 -0.00021 2.12056 A12 2.08304 0.00017 0.00040 0.00086 0.00126 2.08430 A13 2.16000 0.00040 0.00184 0.00119 0.00303 2.16303 A14 2.08232 -0.00025 -0.00040 -0.00090 -0.00130 2.08102 A15 2.04086 -0.00014 -0.00145 -0.00029 -0.00173 2.03913 A16 2.15008 0.00030 0.00105 0.00107 0.00213 2.15221 A17 2.06655 -0.00015 -0.00053 -0.00054 -0.00106 2.06549 A18 2.06655 -0.00015 -0.00053 -0.00054 -0.00106 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.000492 0.000015 NO RMS Force 0.000161 0.000010 NO Maximum Displacement 0.003987 0.000060 NO RMS Displacement 0.001322 0.000040 NO Predicted change in Energy=-3.933671D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.190242 0.690151 0.000000 2 6 0 1.211734 -0.693550 0.000000 3 6 0 0.000000 -1.392282 0.000000 4 6 0 -1.211734 -0.693550 0.000000 5 6 0 -1.190242 0.690151 0.000000 6 1 0 0.000000 2.349103 0.000000 7 1 0 2.079503 1.308721 0.000000 8 1 0 2.163668 -1.211091 0.000000 9 1 0 0.000000 -2.477487 0.000000 10 1 0 -2.163668 -1.211091 0.000000 11 1 0 -2.079503 1.308721 0.000000 12 7 0 0.000000 1.332204 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383868 0.000000 3 C 2.398583 1.398758 0.000000 4 C 2.772023 2.423467 1.398758 0.000000 5 C 2.380483 2.772023 2.398583 1.383868 0.000000 6 H 2.041763 3.275062 3.741385 3.275062 2.041763 7 H 1.083243 2.182227 3.408776 3.852445 3.327741 8 H 2.135949 1.083526 2.171241 3.414848 3.855312 9 H 3.383874 2.156555 1.085205 2.156555 3.383874 10 H 3.855312 3.414848 2.171241 1.083526 2.135949 11 H 3.327741 3.852445 3.408776 2.182227 1.083243 12 N 1.352371 2.360503 2.724486 2.360503 1.352371 6 7 8 9 10 6 H 0.000000 7 H 2.325237 0.000000 8 H 4.166106 2.521217 0.000000 9 H 4.826590 4.319688 2.507034 0.000000 10 H 4.166106 4.934973 4.327336 2.507034 0.000000 11 H 2.325237 4.159007 4.934973 4.319688 2.521217 12 N 1.016899 2.079636 3.339133 3.809691 3.339133 11 12 11 H 0.000000 12 N 2.079636 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 1.190242 0.666946 2 6 0 0.000000 1.211734 -0.716755 3 6 0 0.000000 0.000000 -1.415487 4 6 0 0.000000 -1.211734 -0.716755 5 6 0 0.000000 -1.190242 0.666946 6 1 0 0.000000 0.000000 2.325898 7 1 0 0.000000 2.079503 1.285516 8 1 0 0.000000 2.163668 -1.234296 9 1 0 0.000000 0.000000 -2.500692 10 1 0 0.000000 -2.163668 -1.234296 11 1 0 0.000000 -2.079503 1.285516 12 7 0 0.000000 0.000000 1.308999 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7829053 5.6657644 2.8618678 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 215.9885691316 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: "\\icnas2.cc.ic.ac.uk\kvm12\3rdYearLabs\kvm_pydridinium_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-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) = -248.668060853 A.U. after 9 cycles NFock= 9 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 0.000006183 -0.000070209 0.000000000 2 6 -0.000006563 0.000060924 0.000000000 3 6 0.000000000 0.000013508 0.000000000 4 6 0.000006563 0.000060924 0.000000000 5 6 -0.000006183 -0.000070209 0.000000000 6 1 0.000000000 -0.000017130 0.000000000 7 1 -0.000015723 0.000014028 0.000000000 8 1 -0.000020687 -0.000048767 0.000000000 9 1 0.000000000 -0.000026162 0.000000000 10 1 0.000020687 -0.000048767 0.000000000 11 1 0.000015723 0.000014028 0.000000000 12 7 0.000000000 0.000117831 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117831 RMS 0.000032910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058934 RMS 0.000020223 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= -4.04D-06 DEPred=-3.93D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.19D-03 DXNew= 8.4853D-01 2.1564D-02 Trust test= 1.03D+00 RLast= 7.19D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01740 0.01813 0.01937 0.01974 0.02053 Eigenvalues --- 0.02137 0.02137 0.02137 0.02137 0.12025 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16386 Eigenvalues --- 0.21292 0.22000 0.22163 0.35230 0.35238 Eigenvalues --- 0.35238 0.35243 0.35257 0.35977 0.41950 Eigenvalues --- 0.42188 0.46233 0.46233 0.46354 0.52012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.96862209D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03124 -0.03306 0.00183 Iteration 1 RMS(Cart)= 0.00016463 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.93D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61513 -0.00001 -0.00002 0.00001 -0.00001 2.61512 R2 2.04703 0.00000 0.00000 -0.00001 -0.00001 2.04702 R3 2.55561 0.00003 0.00002 0.00005 0.00007 2.55568 R4 2.64327 -0.00003 -0.00002 -0.00006 -0.00008 2.64319 R5 2.04757 0.00001 -0.00001 0.00002 0.00001 2.04758 R6 2.64327 -0.00003 -0.00002 -0.00006 -0.00008 2.64319 R7 2.05074 0.00003 0.00001 0.00007 0.00008 2.05082 R8 2.61513 -0.00001 -0.00002 0.00001 -0.00001 2.61512 R9 2.04757 0.00001 -0.00001 0.00002 0.00001 2.04758 R10 2.04703 0.00000 0.00000 -0.00001 -0.00001 2.04702 R11 2.55561 0.00003 0.00002 0.00005 0.00007 2.55568 R12 1.92166 -0.00002 0.00001 -0.00006 -0.00005 1.92161 A1 2.16303 0.00001 0.00008 0.00009 0.00016 2.16319 A2 2.08102 0.00001 -0.00004 0.00009 0.00005 2.08107 A3 2.03913 -0.00003 -0.00004 -0.00018 -0.00021 2.03892 A4 2.07833 0.00001 -0.00003 0.00004 0.00001 2.07834 A5 2.08430 0.00005 0.00004 0.00032 0.00035 2.08465 A6 2.12056 -0.00006 -0.00001 -0.00035 -0.00036 2.12019 A7 2.09546 0.00000 0.00007 -0.00006 0.00001 2.09548 A8 2.09386 0.00000 -0.00004 0.00003 -0.00001 2.09385 A9 2.09386 0.00000 -0.00004 0.00003 -0.00001 2.09385 A10 2.07833 0.00001 -0.00003 0.00004 0.00001 2.07834 A11 2.12056 -0.00006 -0.00001 -0.00035 -0.00036 2.12019 A12 2.08430 0.00005 0.00004 0.00032 0.00035 2.08465 A13 2.16303 0.00001 0.00008 0.00009 0.00016 2.16319 A14 2.08102 0.00001 -0.00004 0.00009 0.00005 2.08107 A15 2.03913 -0.00003 -0.00004 -0.00018 -0.00021 2.03892 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000059 0.000015 NO RMS Force 0.000020 0.000010 NO Maximum Displacement 0.000624 0.000060 NO RMS Displacement 0.000165 0.000040 NO Predicted change in Energy=-5.841535D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.190231 0.690171 0.000000 2 6 0 1.211700 -0.693526 0.000000 3 6 0 0.000000 -1.392228 0.000000 4 6 0 -1.211700 -0.693526 0.000000 5 6 0 -1.190231 0.690171 0.000000 6 1 0 0.000000 2.349197 0.000000 7 1 0 2.079397 1.308866 0.000000 8 1 0 2.163449 -1.211421 0.000000 9 1 0 0.000000 -2.477474 0.000000 10 1 0 -2.163449 -1.211421 0.000000 11 1 0 -2.079397 1.308866 0.000000 12 7 0 0.000000 1.332325 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383864 0.000000 3 C 2.398549 1.398714 0.000000 4 C 2.771984 2.423400 1.398714 0.000000 5 C 2.380463 2.771984 2.398549 1.383864 0.000000 6 H 2.041818 3.275116 3.741425 3.275116 2.041818 7 H 1.083235 2.182309 3.408783 3.852388 3.327650 8 H 2.136166 1.083532 2.170991 3.414652 3.855285 9 H 3.383878 2.156545 1.085247 2.156545 3.383878 10 H 3.855285 3.414652 2.170991 1.083532 2.136166 11 H 3.327650 3.852388 3.408783 2.182309 1.083235 12 N 1.352410 2.360570 2.724553 2.360570 1.352410 6 7 8 9 10 6 H 0.000000 7 H 2.325119 0.000000 8 H 4.166355 2.521689 0.000000 9 H 4.826672 4.319753 2.506672 0.000000 10 H 4.166355 4.934936 4.326898 2.506672 0.000000 11 H 2.325119 4.158794 4.934936 4.319753 2.521689 12 N 1.016872 2.079529 3.339335 3.809799 3.339335 11 12 11 H 0.000000 12 N 2.079529 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 1.190231 0.666932 2 6 0 0.000000 1.211700 -0.716765 3 6 0 0.000000 0.000000 -1.415466 4 6 0 0.000000 -1.211700 -0.716765 5 6 0 0.000000 -1.190231 0.666932 6 1 0 0.000000 0.000000 2.325959 7 1 0 0.000000 2.079397 1.285628 8 1 0 0.000000 2.163449 -1.234660 9 1 0 0.000000 0.000000 -2.500713 10 1 0 0.000000 -2.163449 -1.234660 11 1 0 0.000000 -2.079397 1.285628 12 7 0 0.000000 0.000000 1.309086 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7832574 5.6654336 2.8618696 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 215.9885536714 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: "\\icnas2.cc.ic.ac.uk\kvm12\3rdYearLabs\kvm_pydridinium_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-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) = -248.668060914 A.U. after 7 cycles NFock= 7 Conv=0.63D-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 0.000001102 -0.000020853 0.000000000 2 6 0.000016055 0.000039647 0.000000000 3 6 0.000000000 -0.000022386 0.000000000 4 6 -0.000016055 0.000039647 0.000000000 5 6 -0.000001102 -0.000020853 0.000000000 6 1 0.000000000 0.000001872 0.000000000 7 1 0.000004014 -0.000001956 0.000000000 8 1 -0.000002563 -0.000006276 0.000000000 9 1 0.000000000 0.000002946 0.000000000 10 1 0.000002563 -0.000006276 0.000000000 11 1 -0.000004014 -0.000001956 0.000000000 12 7 0.000000000 -0.000003556 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039647 RMS 0.000012006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023598 RMS 0.000005929 Search for a local minimum. Step number 5 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 5 DE= -6.09D-08 DEPred=-5.84D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 8.50D-04 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.01740 0.01813 0.01937 0.01974 0.02053 Eigenvalues --- 0.02137 0.02137 0.02137 0.02137 0.11620 Eigenvalues --- 0.14945 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21308 0.22000 0.22446 0.35218 0.35237 Eigenvalues --- 0.35238 0.35238 0.35359 0.36235 0.41949 Eigenvalues --- 0.43175 0.46233 0.46233 0.48481 0.52019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.03397 -0.02303 -0.01551 0.00457 Iteration 1 RMS(Cart)= 0.00001980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.85D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61512 -0.00002 -0.00003 -0.00002 -0.00005 2.61507 R2 2.04702 0.00000 0.00000 0.00001 0.00001 2.04702 R3 2.55568 0.00001 0.00001 0.00001 0.00002 2.55570 R4 2.64319 0.00001 -0.00002 0.00005 0.00003 2.64322 R5 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R6 2.64319 0.00001 -0.00002 0.00005 0.00003 2.64322 R7 2.05082 0.00000 0.00001 -0.00001 -0.00001 2.05081 R8 2.61512 -0.00002 -0.00003 -0.00002 -0.00005 2.61507 R9 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R10 2.04702 0.00000 0.00000 0.00001 0.00001 2.04702 R11 2.55568 0.00001 0.00001 0.00001 0.00002 2.55570 R12 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A1 2.16319 0.00000 -0.00001 0.00000 -0.00001 2.16318 A2 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A3 2.03892 0.00000 0.00001 0.00001 0.00002 2.03894 A4 2.07834 0.00000 0.00001 0.00000 0.00000 2.07834 A5 2.08465 0.00001 0.00002 0.00004 0.00006 2.08471 A6 2.12019 -0.00001 -0.00002 -0.00004 -0.00006 2.12013 A7 2.09548 0.00000 0.00000 -0.00001 0.00000 2.09547 A8 2.09385 0.00000 0.00000 0.00000 0.00000 2.09386 A9 2.09385 0.00000 0.00000 0.00000 0.00000 2.09386 A10 2.07834 0.00000 0.00001 0.00000 0.00000 2.07834 A11 2.12019 -0.00001 -0.00002 -0.00004 -0.00006 2.12013 A12 2.08465 0.00001 0.00002 0.00004 0.00006 2.08471 A13 2.16319 0.00000 -0.00001 0.00000 -0.00001 2.16318 A14 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A15 2.03892 0.00000 0.00001 0.00001 0.00002 2.03894 A16 2.15207 0.00000 -0.00001 0.00002 0.00001 2.15208 A17 2.06556 0.00000 0.00000 -0.00001 -0.00001 2.06555 A18 2.06556 0.00000 0.00000 -0.00001 -0.00001 2.06555 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.000024 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000056 0.000060 YES RMS Displacement 0.000020 0.000040 YES Predicted change in Energy=-2.727842D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.190243 0.690170 0.000000 2 6 0 1.211712 -0.693501 0.000000 3 6 0 0.000000 -1.392212 0.000000 4 6 0 -1.211712 -0.693501 0.000000 5 6 0 -1.190243 0.690170 0.000000 6 1 0 0.000000 2.349197 0.000000 7 1 0 2.079419 1.308856 0.000000 8 1 0 2.163433 -1.211451 0.000000 9 1 0 0.000000 -2.477456 0.000000 10 1 0 -2.163433 -1.211451 0.000000 11 1 0 -2.079419 1.308856 0.000000 12 7 0 0.000000 1.332323 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383838 0.000000 3 C 2.398540 1.398730 0.000000 4 C 2.771991 2.423425 1.398730 0.000000 5 C 2.380485 2.771991 2.398540 1.383838 0.000000 6 H 2.041824 3.275096 3.741409 3.275096 2.041824 7 H 1.083239 2.182280 3.408776 3.852399 3.327681 8 H 2.136179 1.083533 2.170971 3.414656 3.855295 9 H 3.383864 2.156558 1.085244 2.156558 3.383864 10 H 3.855295 3.414656 2.170971 1.083533 2.136179 11 H 3.327681 3.852399 3.408776 2.182280 1.083239 12 N 1.352419 2.360552 2.724535 2.360552 1.352419 6 7 8 9 10 6 H 0.000000 7 H 2.325144 0.000000 8 H 4.166372 2.521706 0.000000 9 H 4.826653 4.319738 2.506633 0.000000 10 H 4.166372 4.934950 4.326866 2.506633 0.000000 11 H 2.325144 4.158838 4.934950 4.319738 2.521706 12 N 1.016874 2.079551 3.339345 3.809779 3.339345 11 12 11 H 0.000000 12 N 2.079551 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 1.190243 0.666924 2 6 0 0.000000 1.211712 -0.716746 3 6 0 0.000000 0.000000 -1.415458 4 6 0 0.000000 -1.211712 -0.716746 5 6 0 0.000000 -1.190243 0.666924 6 1 0 0.000000 0.000000 2.325951 7 1 0 0.000000 2.079419 1.285610 8 1 0 0.000000 2.163433 -1.234697 9 1 0 0.000000 0.000000 -2.500702 10 1 0 0.000000 -2.163433 -1.234697 11 1 0 0.000000 -2.079419 1.285610 12 7 0 0.000000 0.000000 1.309077 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831652 5.6655299 2.8618716 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 215.9885636381 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: "\\icnas2.cc.ic.ac.uk\kvm12\3rdYearLabs\kvm_pydridinium_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-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) = -248.668060917 A.U. after 6 cycles NFock= 6 Conv=0.94D-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 -0.000002852 0.000000351 0.000000000 2 6 0.000003119 0.000003641 0.000000000 3 6 0.000000000 -0.000005036 0.000000000 4 6 -0.000003119 0.000003641 0.000000000 5 6 0.000002852 0.000000351 0.000000000 6 1 0.000000000 0.000000056 0.000000000 7 1 0.000000372 -0.000000383 0.000000000 8 1 -0.000000694 -0.000000582 0.000000000 9 1 0.000000000 0.000001285 0.000000000 10 1 0.000000694 -0.000000582 0.000000000 11 1 -0.000000372 -0.000000383 0.000000000 12 7 0.000000000 -0.000002357 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005036 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002194 RMS 0.000000740 Search for a local minimum. Step number 6 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 5 6 DE= -2.94D-09 DEPred=-2.73D-09 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.51D-04 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.01740 0.01813 0.01937 0.01974 0.02053 Eigenvalues --- 0.02137 0.02137 0.02137 0.02137 0.11496 Eigenvalues --- 0.14013 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21320 0.22000 0.22525 0.35235 0.35238 Eigenvalues --- 0.35238 0.35290 0.35353 0.36194 0.41950 Eigenvalues --- 0.43026 0.46233 0.46233 0.48693 0.52168 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.12361 -0.12467 -0.00174 0.00335 -0.00055 Iteration 1 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.74D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R2 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R3 2.55570 0.00000 0.00000 0.00000 0.00000 2.55570 R4 2.64322 0.00000 0.00001 0.00000 0.00001 2.64322 R5 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R6 2.64322 0.00000 0.00001 0.00000 0.00001 2.64322 R7 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R8 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R9 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R10 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R11 2.55570 0.00000 0.00000 0.00000 0.00000 2.55570 R12 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A1 2.16318 0.00000 0.00000 0.00000 -0.00001 2.16317 A2 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A3 2.03894 0.00000 0.00000 0.00000 0.00000 2.03894 A4 2.07834 0.00000 0.00000 0.00000 0.00000 2.07834 A5 2.08471 0.00000 0.00000 0.00000 0.00001 2.08472 A6 2.12013 0.00000 -0.00001 0.00000 -0.00001 2.12013 A7 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A8 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A9 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A10 2.07834 0.00000 0.00000 0.00000 0.00000 2.07834 A11 2.12013 0.00000 -0.00001 0.00000 -0.00001 2.12013 A12 2.08471 0.00000 0.00000 0.00000 0.00001 2.08472 A13 2.16318 0.00000 0.00000 0.00000 -0.00001 2.16317 A14 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A15 2.03894 0.00000 0.00000 0.00000 0.00000 2.03894 A16 2.15208 0.00000 0.00000 0.00000 0.00000 2.15208 A17 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A18 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000005 0.000060 YES RMS Displacement 0.000002 0.000040 YES Predicted change in Energy=-5.102065D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3838 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0832 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3524 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3987 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0835 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3987 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0852 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3838 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0835 -DE/DX = 0.0 ! ! R10 R(5,11) 1.0832 -DE/DX = 0.0 ! ! R11 R(5,12) 1.3524 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0169 -DE/DX = 0.0 ! ! A1 A(2,1,7) 123.9411 -DE/DX = 0.0 ! ! A2 A(2,1,12) 119.2364 -DE/DX = 0.0 ! ! A3 A(7,1,12) 116.8225 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.0801 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.4451 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.4747 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0618 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.9691 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.9691 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.0801 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.4747 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.4451 -DE/DX = 0.0 ! ! A13 A(4,5,11) 123.9411 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.2364 -DE/DX = 0.0 ! ! A15 A(11,5,12) 116.8225 -DE/DX = 0.0 ! ! A16 A(1,12,5) 123.3051 -DE/DX = 0.0 ! ! A17 A(1,12,6) 118.3475 -DE/DX = 0.0 ! ! A18 A(5,12,6) 118.3475 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,12,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,12,6) 180.0 -DE/DX = 0.0 ! ! D7 D(7,1,12,5) 180.0 -DE/DX = 0.0 ! ! D8 D(7,1,12,6) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 180.0 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,11) 180.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,12) 0.0 -DE/DX = 0.0 ! ! D19 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D20 D(10,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(4,5,12,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,12,6) 180.0 -DE/DX = 0.0 ! ! D23 D(11,5,12,1) 180.0 -DE/DX = 0.0 ! ! D24 D(11,5,12,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.190243 0.690170 0.000000 2 6 0 1.211712 -0.693501 0.000000 3 6 0 0.000000 -1.392212 0.000000 4 6 0 -1.211712 -0.693501 0.000000 5 6 0 -1.190243 0.690170 0.000000 6 1 0 0.000000 2.349197 0.000000 7 1 0 2.079419 1.308856 0.000000 8 1 0 2.163433 -1.211451 0.000000 9 1 0 0.000000 -2.477456 0.000000 10 1 0 -2.163433 -1.211451 0.000000 11 1 0 -2.079419 1.308856 0.000000 12 7 0 0.000000 1.332323 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383838 0.000000 3 C 2.398540 1.398730 0.000000 4 C 2.771991 2.423425 1.398730 0.000000 5 C 2.380485 2.771991 2.398540 1.383838 0.000000 6 H 2.041824 3.275096 3.741409 3.275096 2.041824 7 H 1.083239 2.182280 3.408776 3.852399 3.327681 8 H 2.136179 1.083533 2.170971 3.414656 3.855295 9 H 3.383864 2.156558 1.085244 2.156558 3.383864 10 H 3.855295 3.414656 2.170971 1.083533 2.136179 11 H 3.327681 3.852399 3.408776 2.182280 1.083239 12 N 1.352419 2.360552 2.724535 2.360552 1.352419 6 7 8 9 10 6 H 0.000000 7 H 2.325144 0.000000 8 H 4.166372 2.521706 0.000000 9 H 4.826653 4.319738 2.506633 0.000000 10 H 4.166372 4.934950 4.326866 2.506633 0.000000 11 H 2.325144 4.158838 4.934950 4.319738 2.521706 12 N 1.016874 2.079551 3.339345 3.809779 3.339345 11 12 11 H 0.000000 12 N 2.079551 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 1.190243 0.666924 2 6 0 0.000000 1.211712 -0.716746 3 6 0 0.000000 0.000000 -1.415458 4 6 0 0.000000 -1.211712 -0.716746 5 6 0 0.000000 -1.190243 0.666924 6 1 0 0.000000 0.000000 2.325951 7 1 0 0.000000 2.079419 1.285610 8 1 0 0.000000 2.163433 -1.234697 9 1 0 0.000000 0.000000 -2.500702 10 1 0 0.000000 -2.163433 -1.234697 11 1 0 0.000000 -2.079419 1.285610 12 7 0 0.000000 0.000000 1.309077 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831652 5.6655299 2.8618716 ********************************************************************** 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 -10.45807 -10.45806 -10.41807 -10.40822 Alpha occ. eigenvalues -- -10.40821 -1.21399 -1.02631 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79009 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65086 -0.64062 -0.57739 -0.57433 -0.50847 Alpha occ. eigenvalues -- -0.47886 Alpha virt. eigenvalues -- -0.25841 -0.22034 -0.12817 -0.07316 -0.05980 Alpha virt. eigenvalues -- -0.04343 -0.03531 -0.00499 0.01205 0.06131 Alpha virt. eigenvalues -- 0.08174 0.09930 0.10521 0.22792 0.25360 Alpha virt. eigenvalues -- 0.31051 0.32155 0.34487 0.36223 0.38380 Alpha virt. eigenvalues -- 0.38782 0.39754 0.40257 0.41022 0.43119 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60567 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63202 0.64883 0.70354 0.71889 Alpha virt. eigenvalues -- 0.76127 0.78771 0.86484 0.90177 0.94544 Alpha virt. eigenvalues -- 0.96121 1.01904 1.05306 1.05616 1.17129 Alpha virt. eigenvalues -- 1.17285 1.19579 1.19721 1.22933 1.27444 Alpha virt. eigenvalues -- 1.49193 1.52415 1.55290 1.67957 1.68147 Alpha virt. eigenvalues -- 1.74584 1.75802 1.76379 1.76529 1.77670 Alpha virt. eigenvalues -- 1.81692 1.87589 1.91155 2.06878 2.08232 Alpha virt. eigenvalues -- 2.13637 2.15860 2.16469 2.19600 2.20174 Alpha virt. eigenvalues -- 2.20811 2.22522 2.22923 2.26428 2.26479 Alpha virt. eigenvalues -- 2.27923 2.36176 2.39382 2.39821 2.45313 Alpha virt. eigenvalues -- 2.57584 2.60413 2.61735 2.83152 2.85810 Alpha virt. eigenvalues -- 2.90814 3.03118 3.03178 3.04319 3.17194 Alpha virt. eigenvalues -- 3.28334 3.32208 3.75444 3.86415 3.94837 Alpha virt. eigenvalues -- 3.98237 4.13668 4.22312 4.57601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.712183 0.544371 -0.034422 -0.035865 -0.053536 -0.027770 2 C 0.544371 4.781444 0.514060 -0.018861 -0.035865 0.003909 3 C -0.034422 0.514060 4.757779 0.514060 -0.034422 -0.000051 4 C -0.035865 -0.018861 0.514060 4.781444 0.544371 0.003909 5 C -0.053536 -0.035865 -0.034422 0.544371 4.712183 -0.027770 6 H -0.027770 0.003909 -0.000051 0.003909 -0.027770 0.358365 7 H 0.382042 -0.024917 0.003233 0.000146 0.003086 -0.004808 8 H -0.034452 0.384663 -0.026777 0.003884 0.000292 -0.000105 9 H 0.004486 -0.034069 0.381148 -0.034069 0.004486 0.000013 10 H 0.000292 0.003884 -0.026777 0.384663 -0.034452 -0.000105 11 H 0.003086 0.000146 0.003233 -0.024917 0.382042 -0.004808 12 N 0.360817 -0.013199 -0.042681 -0.013199 0.360817 0.357177 7 8 9 10 11 12 1 C 0.382042 -0.034452 0.004486 0.000292 0.003086 0.360817 2 C -0.024917 0.384663 -0.034069 0.003884 0.000146 -0.013199 3 C 0.003233 -0.026777 0.381148 -0.026777 0.003233 -0.042681 4 C 0.000146 0.003884 -0.034069 0.384663 -0.024917 -0.013199 5 C 0.003086 0.000292 0.004486 -0.034452 0.382042 0.360817 6 H -0.004808 -0.000105 0.000013 -0.000105 -0.004808 0.357177 7 H 0.473724 -0.003077 -0.000107 0.000009 -0.000135 -0.040621 8 H -0.003077 0.487327 -0.004567 -0.000109 0.000009 0.003384 9 H -0.000107 -0.004567 0.496743 -0.004567 -0.000107 -0.000012 10 H 0.000009 -0.000109 -0.004567 0.487327 -0.003077 0.003384 11 H -0.000135 0.000009 -0.000107 -0.003077 0.473724 -0.040621 12 N -0.040621 0.003384 -0.000012 0.003384 -0.040621 6.537353 Mulliken charges: 1 1 C 0.178769 2 C -0.105564 3 C -0.008381 4 C -0.105564 5 C 0.178769 6 H 0.342044 7 H 0.211425 8 H 0.189528 9 H 0.190622 10 H 0.189528 11 H 0.211425 12 N -0.472598 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.390193 2 C 0.083963 3 C 0.182241 4 C 0.083963 5 C 0.390193 12 N -0.130554 Electronic spatial extent (au): = 433.1672 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8723 Tot= 1.8723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4044 YY= -20.5270 ZZ= -16.7606 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1738 YY= 3.7037 ZZ= 7.4701 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 13.2120 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7580 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.8374 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.0052 YYYY= -204.4166 ZZZZ= -173.6015 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.7600 XXZZ= -51.4860 YYZZ= -64.6868 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.159885636381D+02 E-N=-9.985003911936D+02 KE= 2.461911107296D+02 Symmetry A1 KE= 1.602107800082D+02 Symmetry A2 KE= 2.340122436323D+00 Symmetry B1 KE= 5.025467353002D+00 Symmetry B2 KE= 7.861474093208D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RB3LYP|6-31G(d,p)|C5H6N1(1+)|KVM12 |09-Mar-2015|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integra l=grid=ultrafine scf=conver=9||Pyridinium Optimisation||1,1|C,1.190242 6426,0.6901703719,0.|C,1.2117124368,-0.6935005865,0.|C,0.,-1.392212329 4,0.|C,-1.2117124368,-0.6935005865,0.|C,-1.1902426426,0.6901703719,0.| H,0.,2.3491966482,0.|H,2.0794188893,1.3088555193,0.|H,2.1634329137,-1. 2114507971,0.|H,0.,-2.4774560604,0.|H,-2.1634329137,-1.2114507971,0.|H ,-2.0794188893,1.3088555193,0.|N,0.,1.3323227264,0.||Version=EM64W-G09 RevD.01|State=1-A1|HF=-248.6680609|RMSD=9.368e-010|RMSF=1.644e-006|Dip ole=0.,0.7366277,0.|Quadrupole=2.7535767,5.5538418,-8.3074185,0.,0.,0. |PG=C02V [C2(H1C1N1H1),SGV(C4H4)]||@ IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB. Job cpu time: 0 days 0 hours 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 11:13:14 2015.