Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5048. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Nov-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\pm1912\Imperial\Labs\Year 3\Comp\3rdyearlab\Project\Py ridine\pm1912_pyridine_opt\pm1912_pyridine_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; --------------------- Pyridine Optimisation --------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 1.20869 -0.66407 C 0. -1.20869 -0.66407 C 0. -1.20867 0.72906 C 0. 0. 1.42735 C 0. 1.20867 0.72906 H 0. 2.16138 -1.21318 H 0. 0. -2.46225 H 0. -2.16138 -1.21318 H 0. -2.16166 1.2778 H 0. 0. 2.52711 H 0. 2.16166 1.2778 N 0. 0. -1.36259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3931 estimate D2E/DX2 ! ! R2 R(1,6) 1.0996 estimate D2E/DX2 ! ! R3 R(1,12) 1.396 estimate D2E/DX2 ! ! R4 R(2,3) 1.3931 estimate D2E/DX2 ! ! R5 R(2,8) 1.0996 estimate D2E/DX2 ! ! R6 R(2,12) 1.396 estimate D2E/DX2 ! ! R7 R(3,4) 1.3959 estimate D2E/DX2 ! ! R8 R(3,9) 1.0997 estimate D2E/DX2 ! ! R9 R(4,5) 1.3959 estimate D2E/DX2 ! ! R10 R(4,10) 1.0998 estimate D2E/DX2 ! ! R11 R(5,11) 1.0997 estimate D2E/DX2 ! ! R12 R(7,12) 1.0997 estimate D2E/DX2 ! ! A1 A(5,1,6) 119.9588 estimate D2E/DX2 ! ! A2 A(5,1,12) 120.0236 estimate D2E/DX2 ! ! A3 A(6,1,12) 120.0176 estimate D2E/DX2 ! ! A4 A(3,2,8) 119.9588 estimate D2E/DX2 ! ! A5 A(3,2,12) 120.0236 estimate D2E/DX2 ! ! A6 A(8,2,12) 120.0176 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0172 estimate D2E/DX2 ! ! A8 A(2,3,9) 119.9328 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.05 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.9672 estimate D2E/DX2 ! ! A11 A(3,4,10) 120.0164 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0164 estimate D2E/DX2 ! ! A13 A(1,5,4) 120.0172 estimate D2E/DX2 ! ! A14 A(1,5,11) 119.9328 estimate D2E/DX2 ! ! A15 A(4,5,11) 120.05 estimate D2E/DX2 ! ! A16 A(1,12,2) 119.9513 estimate D2E/DX2 ! ! A17 A(1,12,7) 120.0244 estimate D2E/DX2 ! ! A18 A(2,12,7) 120.0244 estimate D2E/DX2 ! ! D1 D(6,1,5,4) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,5,11) 0.0 estimate D2E/DX2 ! ! D3 D(12,1,5,4) 0.0 estimate D2E/DX2 ! ! D4 D(12,1,5,11) 180.0 estimate D2E/DX2 ! ! D5 D(5,1,12,2) 0.0 estimate D2E/DX2 ! ! D6 D(5,1,12,7) 180.0 estimate D2E/DX2 ! ! D7 D(6,1,12,2) 180.0 estimate D2E/DX2 ! ! D8 D(6,1,12,7) 0.0 estimate D2E/DX2 ! ! D9 D(8,2,3,4) 180.0 estimate D2E/DX2 ! ! D10 D(8,2,3,9) 0.0 estimate D2E/DX2 ! ! D11 D(12,2,3,4) 0.0 estimate D2E/DX2 ! ! D12 D(12,2,3,9) 180.0 estimate D2E/DX2 ! ! D13 D(3,2,12,1) 0.0 estimate D2E/DX2 ! ! D14 D(3,2,12,7) 180.0 estimate D2E/DX2 ! ! D15 D(8,2,12,1) 180.0 estimate D2E/DX2 ! ! D16 D(8,2,12,7) 0.0 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 180.0 estimate D2E/DX2 ! ! D19 D(9,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(9,3,4,10) 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 1.208691 -0.664070 2 6 0 0.000000 -1.208691 -0.664070 3 6 0 0.000000 -1.208672 0.729064 4 6 0 0.000000 0.000000 1.427352 5 6 0 0.000000 1.208672 0.729064 6 1 0 0.000000 2.161383 -1.213177 7 1 0 0.000000 0.000000 -2.462247 8 1 0 0.000000 -2.161383 -1.213177 9 1 0 0.000000 -2.161660 1.277799 10 1 0 0.000000 0.000000 2.527113 11 1 0 0.000000 2.161660 1.277799 12 7 0 0.000000 0.000000 -1.362593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.417381 0.000000 3 C 2.790065 1.393133 0.000000 4 C 2.415570 2.415570 1.395885 0.000000 5 C 1.393133 2.790065 2.417344 1.395885 0.000000 6 H 1.099610 3.414516 3.889675 3.412327 2.163321 7 H 2.166651 2.166651 3.412529 3.889600 3.412529 8 H 3.414516 1.099610 2.163321 3.412327 3.889675 9 H 3.889745 2.163101 1.099680 2.166827 3.414710 10 H 3.412415 3.412415 2.166534 1.099761 2.166534 11 H 2.163101 3.889745 3.414710 2.166827 1.099680 12 N 1.396019 1.396019 2.415764 2.789945 2.415764 6 7 8 9 10 6 H 0.000000 7 H 2.496348 0.000000 8 H 4.322767 2.496348 0.000000 9 H 4.989355 4.319806 2.490976 0.000000 10 H 4.319878 4.989360 4.319878 2.496709 0.000000 11 H 2.490976 4.319806 4.989355 4.323319 2.496709 12 N 2.166542 1.099654 2.166542 3.412396 3.889706 11 12 11 H 0.000000 12 N 3.412396 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 1.208691 0.664070 2 6 0 0.000000 -1.208691 0.664070 3 6 0 0.000000 -1.208672 -0.729064 4 6 0 0.000000 0.000000 -1.427352 5 6 0 0.000000 1.208672 -0.729064 6 1 0 0.000000 2.161383 1.213177 7 1 0 0.000000 0.000000 2.462247 8 1 0 0.000000 -2.161383 1.213177 9 1 0 0.000000 -2.161660 -1.277799 10 1 0 0.000000 0.000000 -2.527113 11 1 0 0.000000 2.161660 -1.277799 12 7 0 0.000000 0.000000 1.362593 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6810560 5.4581811 2.7836945 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 212.7624894310 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= 9.97D-04 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 4 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.657003641 A.U. after 15 cycles NFock= 15 Conv=0.35D-09 -V/T= 2.0120 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B1) (A2) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64369 -10.46342 -10.46341 -10.41754 -10.40874 Alpha occ. eigenvalues -- -10.40872 -1.18554 -1.02063 -0.98113 -0.85732 Alpha occ. eigenvalues -- -0.84520 -0.77217 -0.70189 -0.69254 -0.66032 Alpha occ. eigenvalues -- -0.64289 -0.62478 -0.57123 -0.57070 -0.50619 Alpha occ. eigenvalues -- -0.47475 Alpha virt. eigenvalues -- -0.26336 -0.21902 -0.14678 -0.07581 -0.07449 Alpha virt. eigenvalues -- -0.05115 -0.04612 -0.01190 0.01180 0.04750 Alpha virt. eigenvalues -- 0.06886 0.09331 0.10313 0.23364 0.24958 Alpha virt. eigenvalues -- 0.30629 0.31416 0.33527 0.35289 0.38677 Alpha virt. eigenvalues -- 0.39397 0.39815 0.40169 0.41187 0.43907 Alpha virt. eigenvalues -- 0.45834 0.49207 0.56411 0.58606 0.60705 Alpha virt. eigenvalues -- 0.62071 0.63170 0.64203 0.70214 0.71104 Alpha virt. eigenvalues -- 0.76170 0.78536 0.87038 0.88993 0.94075 Alpha virt. eigenvalues -- 0.95924 1.02177 1.03478 1.06400 1.16731 Alpha virt. eigenvalues -- 1.17456 1.19796 1.20009 1.21951 1.26627 Alpha virt. eigenvalues -- 1.49440 1.51160 1.54311 1.65718 1.66643 Alpha virt. eigenvalues -- 1.70258 1.72681 1.75315 1.76015 1.76078 Alpha virt. eigenvalues -- 1.81176 1.84912 1.85570 2.05308 2.06805 Alpha virt. eigenvalues -- 2.09683 2.11052 2.13033 2.17389 2.18559 Alpha virt. eigenvalues -- 2.18892 2.22839 2.23581 2.24423 2.26326 Alpha virt. eigenvalues -- 2.26444 2.35293 2.36952 2.38587 2.42135 Alpha virt. eigenvalues -- 2.52873 2.57150 2.57351 2.76515 2.80003 Alpha virt. eigenvalues -- 2.85569 2.92762 3.00617 3.01049 3.10901 Alpha virt. eigenvalues -- 3.23401 3.26174 3.68938 3.86558 3.93903 Alpha virt. eigenvalues -- 3.95820 4.11413 4.20751 4.53102 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.725817 -0.051064 -0.032282 -0.034020 0.543848 0.378341 2 C -0.051064 4.725817 0.543848 -0.034020 -0.032282 0.002348 3 C -0.032282 0.543848 4.781719 0.515552 -0.025551 0.000180 4 C -0.034020 -0.034020 0.515552 4.757142 0.515552 0.003369 5 C 0.543848 -0.032282 -0.025551 0.515552 4.781719 -0.026290 6 H 0.378341 0.002348 0.000180 0.003369 -0.026290 0.470272 7 H -0.023441 -0.023441 0.002661 -0.000011 0.002661 -0.002988 8 H 0.002348 0.378341 -0.026290 0.003369 0.000180 -0.000086 9 H 0.000190 -0.033202 0.381121 -0.027419 0.004055 0.000007 10 H 0.004331 0.004331 -0.033181 0.377284 -0.033181 -0.000109 11 H -0.033202 0.000190 0.004055 -0.027419 0.381121 -0.003360 12 N 0.340838 0.340838 -0.012837 -0.040717 -0.012837 -0.035936 7 8 9 10 11 12 1 C -0.023441 0.002348 0.000190 0.004331 -0.033202 0.340838 2 C -0.023441 0.378341 -0.033202 0.004331 0.000190 0.340838 3 C 0.002661 -0.026290 0.381121 -0.033181 0.004055 -0.012837 4 C -0.000011 0.003369 -0.027419 0.377284 -0.027419 -0.040717 5 C 0.002661 0.000180 0.004055 -0.033181 0.381121 -0.012837 6 H -0.002988 -0.000086 0.000007 -0.000109 -0.003360 -0.035936 7 H 0.352605 -0.002988 -0.000074 0.000009 -0.000074 0.332692 8 H -0.002988 0.470272 -0.003360 -0.000109 0.000007 -0.035936 9 H -0.000074 -0.003360 0.489734 -0.004592 -0.000115 0.003092 10 H 0.000009 -0.000109 -0.004592 0.498544 -0.004592 -0.000018 11 H -0.000074 0.000007 -0.000115 -0.004592 0.489734 0.003092 12 N 0.332692 -0.035936 0.003092 -0.000018 0.003092 6.630974 Mulliken charges: 1 1 C 0.178297 2 C 0.178297 3 C -0.098994 4 C -0.008662 5 C -0.098994 6 H 0.214253 7 H 0.362388 8 H 0.214253 9 H 0.190564 10 H 0.191282 11 H 0.190564 12 N -0.513245 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.392550 2 C 0.392550 3 C 0.091570 4 C 0.182619 5 C 0.091570 12 N -0.150858 Electronic spatial extent (au): = 443.7059 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8943 Tot= 1.8943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7716 YY= -20.0759 ZZ= -15.9640 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8344 YY= 3.8613 ZZ= 7.9732 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 15.5830 XYY= 0.0000 XXY= 0.0000 XXZ= 1.4780 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.7470 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.5704 YYYY= -204.1420 ZZZZ= -169.4552 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -55.1171 XXZZ= -53.7302 YYZZ= -67.3771 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.127624894310D+02 E-N=-9.918615513227D+02 KE= 2.457127798734D+02 Symmetry A1 KE= 1.599166634704D+02 Symmetry A2 KE= 2.332786004125D+00 Symmetry B1 KE= 5.010075852187D+00 Symmetry B2 KE= 7.845325454665D+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 -0.013787486 -0.011095875 2 6 0.000000000 0.013787486 -0.011095875 3 6 0.000000000 -0.005732845 -0.002192147 4 6 0.000000000 0.000000000 0.008354725 5 6 0.000000000 0.005732845 -0.002192147 6 1 0.000000000 -0.013841335 -0.001960217 7 1 0.000000000 0.000000000 0.055685704 8 1 0.000000000 0.013841335 -0.001960217 9 1 0.000000000 0.007654174 -0.008011195 10 1 0.000000000 0.000000000 -0.009598788 11 1 0.000000000 -0.007654174 -0.008011195 12 7 0.000000000 0.000000000 -0.007922774 ------------------------------------------------------------------- Cartesian Forces: Max 0.055685704 RMS 0.011381950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055685704 RMS 0.011858892 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 --- 0.01744 0.01831 0.01940 0.01981 0.02083 Eigenvalues --- 0.02143 0.02153 0.02162 0.02164 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33709 0.33718 Eigenvalues --- 0.33718 0.33720 0.33725 0.33725 0.41983 Eigenvalues --- 0.42239 0.46298 0.46298 0.46469 0.46778 RFO step: Lambda=-2.03137005D-02 EMin= 1.74444750D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05329719 RMS(Int)= 0.00104726 Iteration 2 RMS(Cart)= 0.00122590 RMS(Int)= 0.00013160 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00013160 ClnCor: largest displacement from symmetrization is 4.38D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63264 -0.01083 0.00000 -0.02218 -0.02218 2.61046 R2 2.07796 -0.01101 0.00000 -0.03080 -0.03080 2.04716 R3 2.63809 -0.03789 0.00000 -0.08225 -0.08204 2.55605 R4 2.63264 -0.01083 0.00000 -0.02218 -0.02218 2.61046 R5 2.07796 -0.01101 0.00000 -0.03080 -0.03080 2.04716 R6 2.63809 -0.03789 0.00000 -0.08225 -0.08204 2.55605 R7 2.63784 0.00004 0.00000 0.00393 0.00372 2.64156 R8 2.07809 -0.01063 0.00000 -0.02974 -0.02974 2.04836 R9 2.63784 0.00004 0.00000 0.00393 0.00372 2.64156 R10 2.07825 -0.00960 0.00000 -0.02686 -0.02686 2.05139 R11 2.07809 -0.01063 0.00000 -0.02974 -0.02974 2.04836 R12 2.07805 -0.05569 0.00000 -0.15576 -0.15576 1.92229 A1 2.09368 0.00919 0.00000 0.05456 0.05446 2.14813 A2 2.09481 -0.00050 0.00000 -0.00990 -0.00969 2.08512 A3 2.09470 -0.00870 0.00000 -0.04466 -0.04477 2.04994 A4 2.09368 0.00919 0.00000 0.05456 0.05446 2.14813 A5 2.09481 -0.00050 0.00000 -0.00990 -0.00969 2.08512 A6 2.09470 -0.00870 0.00000 -0.04466 -0.04477 2.04994 A7 2.09469 -0.00454 0.00000 -0.01105 -0.01126 2.08344 A8 2.09322 -0.00098 0.00000 -0.01247 -0.01237 2.08085 A9 2.09527 0.00552 0.00000 0.02352 0.02363 2.11889 A10 2.09382 -0.00540 0.00000 -0.00677 -0.00719 2.08663 A11 2.09468 0.00270 0.00000 0.00339 0.00359 2.09828 A12 2.09468 0.00270 0.00000 0.00339 0.00359 2.09828 A13 2.09469 -0.00454 0.00000 -0.01105 -0.01126 2.08344 A14 2.09322 -0.00098 0.00000 -0.01247 -0.01237 2.08085 A15 2.09527 0.00552 0.00000 0.02352 0.02363 2.11889 A16 2.09354 0.01547 0.00000 0.04868 0.04909 2.14263 A17 2.09482 -0.00774 0.00000 -0.02434 -0.02454 2.07028 A18 2.09482 -0.00774 0.00000 -0.02434 -0.02454 2.07028 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 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 0.055686 0.000015 NO RMS Force 0.011859 0.000010 NO Maximum Displacement 0.262448 0.000060 NO RMS Displacement 0.053428 0.000040 NO Predicted change in Energy=-1.076061D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.187357 -0.658280 2 6 0 0.000000 -1.187357 -0.658280 3 6 0 0.000000 -1.207855 0.722966 4 6 0 0.000000 0.000000 1.426586 5 6 0 0.000000 1.207855 0.722966 6 1 0 0.000000 2.086211 -1.262951 7 1 0 0.000000 0.000000 -2.323366 8 1 0 0.000000 -2.086211 -1.262951 9 1 0 0.000000 -2.161579 1.238083 10 1 0 0.000000 0.000000 2.512135 11 1 0 0.000000 2.161579 1.238083 12 7 0 0.000000 0.000000 -1.306135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.374715 0.000000 3 C 2.764939 1.381399 0.000000 4 C 2.399268 2.399268 1.397854 0.000000 5 C 1.381399 2.764939 2.415711 1.397854 0.000000 6 H 1.083311 3.328945 3.846393 3.403804 2.171491 7 H 2.045074 2.045074 3.277050 3.749952 3.277050 8 H 3.328945 1.083311 2.171491 3.403804 3.846393 9 H 3.848580 2.131971 1.083944 2.169783 3.408582 10 H 3.385461 3.385461 2.158712 1.085549 2.158712 11 H 2.131971 3.848580 3.408582 2.169783 1.083944 12 N 1.352602 1.352602 2.361391 2.732721 2.361391 6 7 8 9 10 6 H 0.000000 7 H 2.340247 0.000000 8 H 4.172421 2.340247 0.000000 9 H 4.929390 4.166095 2.502169 0.000000 10 H 4.313183 4.835501 4.313183 2.509110 0.000000 11 H 2.502169 4.166095 4.929390 4.323158 2.509110 12 N 2.086657 1.017232 2.086657 3.338483 3.818269 11 12 11 H 0.000000 12 N 3.338483 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 1.187357 0.665997 2 6 0 0.000000 -1.187357 0.665997 3 6 0 0.000000 -1.207855 -0.715249 4 6 0 0.000000 0.000000 -1.418869 5 6 0 0.000000 1.207855 -0.715249 6 1 0 0.000000 2.086211 1.270668 7 1 0 0.000000 0.000000 2.331083 8 1 0 0.000000 -2.086211 1.270668 9 1 0 0.000000 -2.161579 -1.230366 10 1 0 0.000000 0.000000 -2.504417 11 1 0 0.000000 2.161579 -1.230366 12 7 0 0.000000 0.000000 1.313852 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8062709 5.6557309 2.8650062 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 216.0958964068 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: "\\icnas3.cc.ic.ac.uk\pm1912\Imperial\Labs\Year 3\Comp\3rdyearlab\Project\Pyridine\pm1912_pyridine_opt\pm1912_pyridine_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) = -248.667975844 A.U. after 13 cycles NFock= 13 Conv=0.66D-09 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.001294784 -0.001705128 2 6 0.000000000 -0.001294784 -0.001705128 3 6 0.000000000 -0.001293457 0.002866327 4 6 0.000000000 0.000000000 -0.000750561 5 6 0.000000000 0.001293457 0.002866327 6 1 0.000000000 -0.000903274 -0.001305722 7 1 0.000000000 0.000000000 0.000332634 8 1 0.000000000 0.000903274 -0.001305722 9 1 0.000000000 0.000179064 -0.000087793 10 1 0.000000000 0.000000000 -0.000310479 11 1 0.000000000 -0.000179064 -0.000087793 12 7 0.000000000 0.000000000 0.001193039 ------------------------------------------------------------------- Cartesian Forces: Max 0.002866327 RMS 0.001003611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002242461 RMS 0.000783494 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.10D-02 DEPred=-1.08D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 5.0454D-01 7.2633D-01 Trust test= 1.02D+00 RLast= 2.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01744 0.01824 0.01954 0.01995 0.02080 Eigenvalues --- 0.02143 0.02153 0.02161 0.02164 0.15742 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16035 Eigenvalues --- 0.21765 0.22000 0.22035 0.33703 0.33716 Eigenvalues --- 0.33718 0.33725 0.33725 0.34760 0.41719 Eigenvalues --- 0.42220 0.46297 0.46311 0.46465 0.48275 RFO step: Lambda=-1.25051513D-04 EMin= 1.74444750D-02 Quartic linear search produced a step of 0.02227. Iteration 1 RMS(Cart)= 0.00535286 RMS(Int)= 0.00003054 Iteration 2 RMS(Cart)= 0.00003236 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 ClnCor: largest displacement from symmetrization is 8.32D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61046 0.00224 -0.00049 0.00537 0.00487 2.61534 R2 2.04716 -0.00002 -0.00069 0.00063 -0.00005 2.04711 R3 2.55605 -0.00034 -0.00183 0.00086 -0.00096 2.55509 R4 2.61046 0.00224 -0.00049 0.00537 0.00487 2.61534 R5 2.04716 -0.00002 -0.00069 0.00063 -0.00005 2.04711 R6 2.55605 -0.00034 -0.00183 0.00086 -0.00096 2.55509 R7 2.64156 0.00100 0.00008 0.00227 0.00235 2.64391 R8 2.04836 -0.00020 -0.00066 0.00007 -0.00059 2.04776 R9 2.64156 0.00100 0.00008 0.00227 0.00235 2.64391 R10 2.05139 -0.00031 -0.00060 -0.00033 -0.00093 2.05046 R11 2.04836 -0.00020 -0.00066 0.00007 -0.00059 2.04776 R12 1.92229 -0.00033 -0.00347 0.00251 -0.00096 1.92133 A1 2.14813 0.00189 0.00121 0.01021 0.01142 2.15956 A2 2.08512 -0.00053 -0.00022 -0.00250 -0.00271 2.08240 A3 2.04994 -0.00136 -0.00100 -0.00771 -0.00871 2.04123 A4 2.14813 0.00189 0.00121 0.01021 0.01142 2.15956 A5 2.08512 -0.00053 -0.00022 -0.00250 -0.00271 2.08240 A6 2.04994 -0.00136 -0.00100 -0.00771 -0.00871 2.04123 A7 2.08344 -0.00093 -0.00025 -0.00373 -0.00399 2.07945 A8 2.08085 0.00047 -0.00028 0.00243 0.00216 2.08301 A9 2.11889 0.00046 0.00053 0.00130 0.00183 2.12072 A10 2.08663 0.00119 -0.00016 0.00629 0.00612 2.09275 A11 2.09828 -0.00060 0.00008 -0.00315 -0.00306 2.09522 A12 2.09828 -0.00060 0.00008 -0.00315 -0.00306 2.09522 A13 2.08344 -0.00093 -0.00025 -0.00373 -0.00399 2.07945 A14 2.08085 0.00047 -0.00028 0.00243 0.00216 2.08301 A15 2.11889 0.00046 0.00053 0.00130 0.00183 2.12072 A16 2.14263 0.00172 0.00109 0.00618 0.00728 2.14991 A17 2.07028 -0.00086 -0.00055 -0.00309 -0.00364 2.06664 A18 2.07028 -0.00086 -0.00055 -0.00309 -0.00364 2.06664 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 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 0.002242 0.000015 NO RMS Force 0.000783 0.000010 NO Maximum Displacement 0.020597 0.000060 NO RMS Displacement 0.005350 0.000040 NO Predicted change in Energy=-7.126294D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.189261 -0.658140 2 6 0 0.000000 -1.189261 -0.658140 3 6 0 0.000000 -1.211079 0.725666 4 6 0 0.000000 0.000000 1.426209 5 6 0 0.000000 1.211079 0.725666 6 1 0 0.000000 2.080555 -1.273850 7 1 0 0.000000 0.000000 -2.318151 8 1 0 0.000000 -2.080555 -1.273850 9 1 0 0.000000 -2.163893 1.241805 10 1 0 0.000000 0.000000 2.511264 11 1 0 0.000000 2.163893 1.241805 12 7 0 0.000000 0.000000 -1.301426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.378522 0.000000 3 C 2.770659 1.383977 0.000000 4 C 2.399760 2.399760 1.399098 0.000000 5 C 1.383977 2.770659 2.422159 1.399098 0.000000 6 H 1.083284 3.327280 3.851353 3.408669 2.180378 7 H 2.042053 2.042053 3.275902 3.744360 3.275902 8 H 3.327280 1.083284 2.180378 3.408669 3.851353 9 H 3.854015 2.135345 1.083629 2.171736 3.414211 10 H 3.385182 3.385182 2.157562 1.085055 2.157562 11 H 2.135345 3.854015 3.414211 2.171736 1.083629 12 N 1.352094 1.352094 2.361316 2.727634 2.361316 6 7 8 9 10 6 H 0.000000 7 H 2.327933 0.000000 8 H 4.161109 2.327933 0.000000 9 H 4.933949 4.166019 2.517035 0.000000 10 H 4.319235 4.829415 4.319235 2.508776 0.000000 11 H 2.517035 4.166019 4.933949 4.327786 2.508776 12 N 2.080737 1.016726 2.080737 3.339229 3.812689 11 12 11 H 0.000000 12 N 3.339229 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 1.189261 0.667131 2 6 0 0.000000 -1.189261 0.667131 3 6 0 0.000000 -1.211079 -0.716675 4 6 0 0.000000 0.000000 -1.417218 5 6 0 0.000000 1.211079 -0.716675 6 1 0 0.000000 2.080555 1.282841 7 1 0 0.000000 0.000000 2.327142 8 1 0 0.000000 -2.080555 1.282841 9 1 0 0.000000 -2.163893 -1.232814 10 1 0 0.000000 0.000000 -2.502273 11 1 0 0.000000 2.163893 -1.232814 12 7 0 0.000000 0.000000 1.310416 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7884206 5.6590028 2.8614901 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 215.9784025844 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: "\\icnas3.cc.ic.ac.uk\pm1912\Imperial\Labs\Year 3\Comp\3rdyearlab\Project\Pyridine\pm1912_pyridine_opt\pm1912_pyridine_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) = -248.668056084 A.U. after 11 cycles NFock= 11 Conv=0.65D-09 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000620029 0.000294701 2 6 0.000000000 -0.000620029 0.000294701 3 6 0.000000000 0.000115406 0.000219657 4 6 0.000000000 0.000000000 -0.000940161 5 6 0.000000000 -0.000115406 0.000219657 6 1 0.000000000 -0.000200227 -0.000245535 7 1 0.000000000 0.000000000 -0.000129917 8 1 0.000000000 0.000200227 -0.000245535 9 1 0.000000000 0.000092150 0.000055974 10 1 0.000000000 0.000000000 0.000094185 11 1 0.000000000 -0.000092150 0.000055974 12 7 0.000000000 0.000000000 0.000326297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940161 RMS 0.000253083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000503562 RMS 0.000169494 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.02D-05 DEPred=-7.13D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 8.4853D-01 7.7878D-02 Trust test= 1.13D+00 RLast= 2.60D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.01744 0.01823 0.01957 0.01998 0.02079 Eigenvalues --- 0.02143 0.02153 0.02161 0.02164 0.13251 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16187 Eigenvalues --- 0.20117 0.22000 0.22032 0.33699 0.33718 Eigenvalues --- 0.33720 0.33725 0.33753 0.35077 0.42251 Eigenvalues --- 0.43688 0.46297 0.46464 0.46723 0.50271 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.70038395D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18835 -0.18835 Iteration 1 RMS(Cart)= 0.00144816 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 8.56D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61534 -0.00015 0.00092 -0.00112 -0.00020 2.61514 R2 2.04711 -0.00003 -0.00001 -0.00009 -0.00010 2.04701 R3 2.55509 0.00019 -0.00018 0.00066 0.00048 2.55556 R4 2.61534 -0.00015 0.00092 -0.00112 -0.00020 2.61514 R5 2.04711 -0.00003 -0.00001 -0.00009 -0.00010 2.04701 R6 2.55509 0.00019 -0.00018 0.00066 0.00048 2.55556 R7 2.64391 -0.00026 0.00044 -0.00109 -0.00064 2.64327 R8 2.04776 -0.00005 -0.00011 -0.00011 -0.00022 2.04754 R9 2.64391 -0.00026 0.00044 -0.00109 -0.00064 2.64327 R10 2.05046 0.00009 -0.00018 0.00046 0.00029 2.05075 R11 2.04776 -0.00005 -0.00011 -0.00011 -0.00022 2.04754 R12 1.92133 0.00013 -0.00018 0.00056 0.00038 1.92171 A1 2.15956 0.00045 0.00215 0.00128 0.00343 2.16299 A2 2.08240 -0.00026 -0.00051 -0.00085 -0.00136 2.08104 A3 2.04123 -0.00019 -0.00164 -0.00043 -0.00207 2.03915 A4 2.15956 0.00045 0.00215 0.00128 0.00343 2.16299 A5 2.08240 -0.00026 -0.00051 -0.00085 -0.00136 2.08104 A6 2.04123 -0.00019 -0.00164 -0.00043 -0.00207 2.03915 A7 2.07945 -0.00015 -0.00075 -0.00037 -0.00112 2.07833 A8 2.08301 0.00017 0.00041 0.00088 0.00128 2.08429 A9 2.12072 -0.00002 0.00034 -0.00051 -0.00017 2.12056 A10 2.09275 0.00050 0.00115 0.00153 0.00268 2.09543 A11 2.09522 -0.00025 -0.00058 -0.00076 -0.00134 2.09388 A12 2.09522 -0.00025 -0.00058 -0.00076 -0.00134 2.09388 A13 2.07945 -0.00015 -0.00075 -0.00037 -0.00112 2.07833 A14 2.08301 0.00017 0.00041 0.00088 0.00128 2.08429 A15 2.12072 -0.00002 0.00034 -0.00051 -0.00017 2.12056 A16 2.14991 0.00032 0.00137 0.00090 0.00227 2.15219 A17 2.06664 -0.00016 -0.00069 -0.00045 -0.00114 2.06550 A18 2.06664 -0.00016 -0.00069 -0.00045 -0.00114 2.06550 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 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 0.000504 0.000015 NO RMS Force 0.000169 0.000010 NO Maximum Displacement 0.004605 0.000060 NO RMS Displacement 0.001448 0.000040 NO Predicted change in Energy=-4.608931D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.190214 -0.657750 2 6 0 0.000000 -1.190214 -0.657750 3 6 0 0.000000 -1.211722 0.725953 4 6 0 0.000000 0.000000 1.424703 5 6 0 0.000000 1.211722 0.725953 6 1 0 0.000000 2.079485 -1.276287 7 1 0 0.000000 0.000000 -2.316728 8 1 0 0.000000 -2.079485 -1.276287 9 1 0 0.000000 -2.163654 1.243471 10 1 0 0.000000 0.000000 2.509911 11 1 0 0.000000 2.163654 1.243471 12 7 0 0.000000 0.000000 -1.299803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.380428 0.000000 3 C 2.771991 1.383871 0.000000 4 C 2.398587 2.398587 1.398757 0.000000 5 C 1.383871 2.771991 2.423444 1.398757 0.000000 6 H 1.083231 3.327690 3.852403 3.408754 2.182196 7 H 2.041768 2.041768 3.275085 3.741431 3.275085 8 H 3.327690 1.083231 2.182196 3.408754 3.852403 9 H 3.855265 2.135937 1.083512 2.171230 3.414819 10 H 3.383886 3.383886 2.156565 1.085208 2.156565 11 H 2.135937 3.855265 3.414819 2.171230 1.083512 12 N 1.352347 1.352347 2.360500 2.724506 2.360500 6 7 8 9 10 6 H 0.000000 7 H 2.325248 0.000000 8 H 4.158970 2.325248 0.000000 9 H 4.934917 4.166103 2.521163 0.000000 10 H 4.319670 4.826639 4.319670 2.507043 0.000000 11 H 2.521163 4.166103 4.934917 4.327307 2.507043 12 N 2.079618 1.016925 2.079618 3.339108 3.809713 11 12 11 H 0.000000 12 N 3.339108 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 1.190214 0.666950 2 6 0 0.000000 -1.190214 0.666950 3 6 0 0.000000 -1.211722 -0.716754 4 6 0 0.000000 0.000000 -1.415503 5 6 0 0.000000 1.211722 -0.716754 6 1 0 0.000000 2.079485 1.285486 7 1 0 0.000000 0.000000 2.325928 8 1 0 0.000000 -2.079485 1.285486 9 1 0 0.000000 -2.163654 -1.234271 10 1 0 0.000000 0.000000 -2.500711 11 1 0 0.000000 2.163654 -1.234271 12 7 0 0.000000 0.000000 1.309003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7830718 5.6657177 2.8618966 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 215.9896899617 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: "\\icnas3.cc.ic.ac.uk\pm1912\Imperial\Labs\Year 3\Comp\3rdyearlab\Project\Pyridine\pm1912_pyridine_opt\pm1912_pyridine_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) = -248.668060846 A.U. after 9 cycles NFock= 9 Conv=0.33D-09 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000025592 0.000085608 2 6 0.000000000 -0.000025592 0.000085608 3 6 0.000000000 0.000014440 -0.000064779 4 6 0.000000000 0.000000000 -0.000016043 5 6 0.000000000 -0.000014440 -0.000064779 6 1 0.000000000 -0.000010040 -0.000020828 7 1 0.000000000 0.000000000 0.000039454 8 1 0.000000000 0.000010040 -0.000020828 9 1 0.000000000 0.000012251 0.000053129 10 1 0.000000000 0.000000000 0.000024263 11 1 0.000000000 -0.000012251 0.000053129 12 7 0.000000000 0.000000000 -0.000153934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153934 RMS 0.000040101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058958 RMS 0.000022100 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= -4.76D-06 DEPred=-4.61D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.87D-03 DXNew= 8.4853D-01 2.3605D-02 Trust test= 1.03D+00 RLast= 7.87D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01744 0.01822 0.01958 0.01999 0.02079 Eigenvalues --- 0.02143 0.02153 0.02161 0.02164 0.12134 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16415 Eigenvalues --- 0.21068 0.22000 0.22096 0.33714 0.33718 Eigenvalues --- 0.33725 0.33741 0.33796 0.34754 0.42261 Eigenvalues --- 0.42392 0.46297 0.46463 0.46466 0.51409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.67020969D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04871 -0.05443 0.00572 Iteration 1 RMS(Cart)= 0.00016893 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.10D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61514 -0.00001 -0.00004 0.00003 -0.00001 2.61513 R2 2.04701 0.00000 0.00000 0.00001 0.00001 2.04702 R3 2.55556 0.00005 0.00003 0.00009 0.00012 2.55569 R4 2.61514 -0.00001 -0.00004 0.00003 -0.00001 2.61513 R5 2.04701 0.00000 0.00000 0.00001 0.00001 2.04702 R6 2.55556 0.00005 0.00003 0.00009 0.00012 2.55569 R7 2.64327 -0.00003 -0.00004 -0.00003 -0.00008 2.64319 R8 2.04754 0.00001 -0.00001 0.00005 0.00004 2.04758 R9 2.64327 -0.00003 -0.00004 -0.00003 -0.00008 2.64319 R10 2.05075 0.00002 0.00002 0.00006 0.00008 2.05082 R11 2.04754 0.00001 -0.00001 0.00005 0.00004 2.04758 R12 1.92171 -0.00004 0.00002 -0.00015 -0.00013 1.92159 A1 2.16299 0.00002 0.00010 0.00010 0.00020 2.16319 A2 2.08104 0.00001 -0.00005 0.00008 0.00003 2.08107 A3 2.03915 -0.00003 -0.00005 -0.00018 -0.00023 2.03893 A4 2.16299 0.00002 0.00010 0.00010 0.00020 2.16319 A5 2.08104 0.00001 -0.00005 0.00008 0.00003 2.08107 A6 2.03915 -0.00003 -0.00005 -0.00018 -0.00023 2.03893 A7 2.07833 0.00001 -0.00003 0.00004 0.00001 2.07834 A8 2.08429 0.00005 0.00005 0.00031 0.00036 2.08465 A9 2.12056 -0.00006 -0.00002 -0.00034 -0.00036 2.12020 A10 2.09543 0.00001 0.00010 -0.00005 0.00005 2.09548 A11 2.09388 0.00000 -0.00005 0.00003 -0.00002 2.09385 A12 2.09388 0.00000 -0.00005 0.00003 -0.00002 2.09385 A13 2.07833 0.00001 -0.00003 0.00004 0.00001 2.07834 A14 2.08429 0.00005 0.00005 0.00031 0.00036 2.08465 A15 2.12056 -0.00006 -0.00002 -0.00034 -0.00036 2.12020 A16 2.15219 -0.00004 0.00007 -0.00019 -0.00012 2.15207 A17 2.06550 0.00002 -0.00003 0.00009 0.00006 2.06556 A18 2.06550 0.00002 -0.00003 0.00009 0.00006 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000059 0.000015 NO RMS Force 0.000022 0.000010 NO Maximum Displacement 0.000669 0.000060 NO RMS Displacement 0.000169 0.000040 NO Predicted change in Energy=-6.460508D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.190233 -0.657770 2 6 0 0.000000 -1.190233 -0.657770 3 6 0 0.000000 -1.211702 0.725930 4 6 0 0.000000 0.000000 1.424632 5 6 0 0.000000 1.211702 0.725930 6 1 0 0.000000 2.079403 -1.276460 7 1 0 0.000000 0.000000 -2.316782 8 1 0 0.000000 -2.079403 -1.276460 9 1 0 0.000000 -2.163453 1.243825 10 1 0 0.000000 0.000000 2.509880 11 1 0 0.000000 2.163453 1.243825 12 7 0 0.000000 0.000000 -1.299923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.380467 0.000000 3 C 2.771989 1.383867 0.000000 4 C 2.398552 2.398552 1.398716 0.000000 5 C 1.383867 2.771989 2.423405 1.398716 0.000000 6 H 1.083236 3.327657 3.852394 3.408785 2.182309 7 H 2.041807 2.041807 3.275106 3.741414 3.275106 8 H 3.327657 1.083236 2.182309 3.408785 3.852394 9 H 3.855292 2.136169 1.083533 2.170995 3.414658 10 H 3.383882 3.383882 2.156548 1.085248 2.156548 11 H 2.136169 3.855292 3.414658 2.170995 1.083533 12 N 1.352411 1.352411 2.360573 2.724555 2.360573 6 7 8 9 10 6 H 0.000000 7 H 2.325121 0.000000 8 H 4.158806 2.325121 0.000000 9 H 4.934943 4.166348 2.521686 0.000000 10 H 4.319755 4.826662 4.319755 2.506676 0.000000 11 H 2.521686 4.166348 4.934943 4.326906 2.506676 12 N 2.079535 1.016859 2.079535 3.339339 3.809803 11 12 11 H 0.000000 12 N 3.339339 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 1.190233 0.666935 2 6 0 0.000000 -1.190233 0.666935 3 6 0 0.000000 -1.211702 -0.716766 4 6 0 0.000000 0.000000 -1.415467 5 6 0 0.000000 1.211702 -0.716766 6 1 0 0.000000 2.079403 1.285625 7 1 0 0.000000 0.000000 2.325947 8 1 0 0.000000 -2.079403 1.285625 9 1 0 0.000000 -2.163453 -1.234660 10 1 0 0.000000 0.000000 -2.500715 11 1 0 0.000000 2.163453 -1.234660 12 7 0 0.000000 0.000000 1.309088 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7832369 5.6654262 2.8618627 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 215.9883387227 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: "\\icnas3.cc.ic.ac.uk\pm1912\Imperial\Labs\Year 3\Comp\3rdyearlab\Project\Pyridine\pm1912_pyridine_opt\pm1912_pyridine_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 8 cycles NFock= 8 Conv=0.23D-09 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000441 0.000023994 2 6 0.000000000 -0.000000441 0.000023994 3 6 0.000000000 -0.000015033 -0.000041076 4 6 0.000000000 0.000000000 0.000021599 5 6 0.000000000 0.000015033 -0.000041076 6 1 0.000000000 0.000002980 0.000001516 7 1 0.000000000 0.000000000 -0.000013098 8 1 0.000000000 -0.000002980 0.000001516 9 1 0.000000000 0.000003607 0.000005869 10 1 0.000000000 0.000000000 -0.000003599 11 1 0.000000000 -0.000003607 0.000005869 12 7 0.000000000 0.000000000 0.000014491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041076 RMS 0.000012863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026156 RMS 0.000006312 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= -6.79D-08 DEPred=-6.46D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 8.91D-04 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.01744 0.01822 0.01958 0.01999 0.02079 Eigenvalues --- 0.02143 0.02153 0.02161 0.02164 0.11584 Eigenvalues --- 0.15174 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.20967 0.22000 0.22214 0.33717 0.33718 Eigenvalues --- 0.33725 0.33757 0.33879 0.35814 0.42261 Eigenvalues --- 0.43063 0.46297 0.46463 0.47675 0.52011 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: 1.02146 -0.00853 -0.01785 0.00493 Iteration 1 RMS(Cart)= 0.00001929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.90D-14 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61513 -0.00003 -0.00003 -0.00003 -0.00006 2.61507 R2 2.04702 0.00000 0.00000 0.00001 0.00001 2.04702 R3 2.55569 0.00001 0.00001 0.00000 0.00001 2.55570 R4 2.61513 -0.00003 -0.00003 -0.00003 -0.00006 2.61507 R5 2.04702 0.00000 0.00000 0.00001 0.00001 2.04702 R6 2.55569 0.00001 0.00001 0.00000 0.00001 2.55570 R7 2.64319 0.00001 -0.00002 0.00005 0.00003 2.64322 R8 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R9 2.64319 0.00001 -0.00002 0.00005 0.00003 2.64322 R10 2.05082 0.00000 0.00001 -0.00002 -0.00001 2.05081 R11 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R12 1.92159 0.00001 0.00001 0.00002 0.00003 1.92162 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 2.03893 0.00000 0.00001 0.00000 0.00001 2.03894 A4 2.16319 0.00000 -0.00001 0.00000 -0.00001 2.16318 A5 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A6 2.03893 0.00000 0.00001 0.00000 0.00001 2.03894 A7 2.07834 0.00000 0.00001 0.00000 0.00000 2.07834 A8 2.08465 0.00001 0.00001 0.00004 0.00006 2.08471 A9 2.12020 -0.00001 -0.00002 -0.00004 -0.00006 2.12014 A10 2.09548 0.00000 0.00001 -0.00001 0.00000 2.09547 A11 2.09385 0.00000 0.00000 0.00001 0.00000 2.09386 A12 2.09385 0.00000 0.00000 0.00001 0.00000 2.09386 A13 2.07834 0.00000 0.00001 0.00000 0.00000 2.07834 A14 2.08465 0.00001 0.00001 0.00004 0.00006 2.08471 A15 2.12020 -0.00001 -0.00002 -0.00004 -0.00006 2.12014 A16 2.15207 0.00000 -0.00001 0.00002 0.00001 2.15208 A17 2.06556 0.00000 0.00000 -0.00001 0.00000 2.06555 A18 2.06556 0.00000 0.00000 -0.00001 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 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 0.000026 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000058 0.000060 YES RMS Displacement 0.000019 0.000040 YES Predicted change in Energy=-3.008291D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.190243 -0.657765 2 6 0 0.000000 -1.190243 -0.657765 3 6 0 0.000000 -1.211712 0.725906 4 6 0 0.000000 0.000000 1.424617 5 6 0 0.000000 1.211712 0.725906 6 1 0 0.000000 2.079419 -1.276451 7 1 0 0.000000 0.000000 -2.316793 8 1 0 0.000000 -2.079419 -1.276451 9 1 0 0.000000 -2.163433 1.243855 10 1 0 0.000000 0.000000 2.509860 11 1 0 0.000000 2.163433 1.243855 12 7 0 0.000000 0.000000 -1.299917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.380485 0.000000 3 C 2.771991 1.383838 0.000000 4 C 2.398540 2.398540 1.398729 0.000000 5 C 1.383838 2.771991 2.423425 1.398729 0.000000 6 H 1.083239 3.327680 3.852399 3.408776 2.182280 7 H 2.041826 2.041826 3.275098 3.741410 3.275098 8 H 3.327680 1.083239 2.182280 3.408776 3.852399 9 H 3.855296 2.136179 1.083533 2.170972 3.414657 10 H 3.383863 3.383863 2.156557 1.085243 2.156557 11 H 2.136179 3.855296 3.414657 2.170972 1.083533 12 N 1.352419 1.352419 2.360552 2.724534 2.360552 6 7 8 9 10 6 H 0.000000 7 H 2.325144 0.000000 8 H 4.158837 2.325144 0.000000 9 H 4.934951 4.166373 2.521707 0.000000 10 H 4.319738 4.826653 4.319738 2.506634 0.000000 11 H 2.521707 4.166373 4.934951 4.326867 2.506634 12 N 2.079551 1.016876 2.079551 3.339345 3.809778 11 12 11 H 0.000000 12 N 3.339345 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 -1.190243 0.666924 3 6 0 0.000000 -1.211712 -0.716747 4 6 0 0.000000 0.000000 -1.415458 5 6 0 0.000000 1.211712 -0.716747 6 1 0 0.000000 2.079419 1.285610 7 1 0 0.000000 0.000000 2.325952 8 1 0 0.000000 -2.079419 1.285610 9 1 0 0.000000 -2.163433 -1.234696 10 1 0 0.000000 0.000000 -2.500701 11 1 0 0.000000 2.163433 -1.234696 12 7 0 0.000000 0.000000 1.309077 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831656 5.6655308 2.8618719 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 215.9885679042 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: "\\icnas3.cc.ic.ac.uk\pm1912\Imperial\Labs\Year 3\Comp\3rdyearlab\Project\Pyridine\pm1912_pyridine_opt\pm1912_pyridine_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 7 cycles NFock= 7 Conv=0.44D-09 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000002729 -0.000000526 2 6 0.000000000 0.000002729 -0.000000526 3 6 0.000000000 -0.000003588 -0.000003974 4 6 0.000000000 0.000000000 0.000005165 5 6 0.000000000 0.000003588 -0.000003974 6 1 0.000000000 0.000000261 0.000000595 7 1 0.000000000 0.000000000 0.000001601 8 1 0.000000000 -0.000000261 0.000000595 9 1 0.000000000 0.000000880 0.000000618 10 1 0.000000000 0.000000000 -0.000000859 11 1 0.000000000 -0.000000880 0.000000618 12 7 0.000000000 0.000000000 0.000000669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005165 RMS 0.000001719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002502 RMS 0.000000815 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= -3.18D-09 DEPred=-3.01D-09 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.53D-04 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.01744 0.01822 0.01958 0.01999 0.02079 Eigenvalues --- 0.02143 0.02153 0.02161 0.02164 0.11479 Eigenvalues --- 0.14115 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.20958 0.22000 0.22260 0.33718 0.33719 Eigenvalues --- 0.33725 0.33739 0.33944 0.36185 0.42261 Eigenvalues --- 0.43881 0.46297 0.46463 0.47542 0.52257 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: 1.12400 -0.12144 -0.00628 0.00448 -0.00075 Iteration 1 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.62D-13 for atom 8. 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 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R5 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R6 2.55570 0.00000 0.00000 0.00000 0.00000 2.55570 R7 2.64322 0.00000 0.00001 0.00000 0.00001 2.64322 R8 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R9 2.64322 0.00000 0.00001 0.00000 0.00001 2.64322 R10 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R11 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R12 1.92162 0.00000 0.00000 -0.00001 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 2.16318 0.00000 0.00000 0.00000 -0.00001 2.16317 A5 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A6 2.03894 0.00000 0.00000 0.00000 0.00000 2.03894 A7 2.07834 0.00000 0.00000 0.00000 0.00000 2.07834 A8 2.08471 0.00000 0.00000 0.00000 0.00001 2.08472 A9 2.12014 0.00000 -0.00001 0.00000 -0.00001 2.12013 A10 2.09547 0.00000 -0.00001 0.00000 -0.00001 2.09547 A11 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A12 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A13 2.07834 0.00000 0.00000 0.00000 0.00000 2.07834 A14 2.08471 0.00000 0.00000 0.00000 0.00001 2.08472 A15 2.12014 0.00000 -0.00001 0.00000 -0.00001 2.12013 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 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 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000007 0.000060 YES RMS Displacement 0.000002 0.000040 YES Predicted change in Energy=-6.351388D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3838 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0832 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3524 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3838 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0832 -DE/DX = 0.0 ! ! R6 R(2,12) 1.3524 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3987 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0835 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3987 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0852 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0835 -DE/DX = 0.0 ! ! R12 R(7,12) 1.0169 -DE/DX = 0.0 ! ! A1 A(5,1,6) 123.9411 -DE/DX = 0.0 ! ! A2 A(5,1,12) 119.2364 -DE/DX = 0.0 ! ! A3 A(6,1,12) 116.8224 -DE/DX = 0.0 ! ! A4 A(3,2,8) 123.9411 -DE/DX = 0.0 ! ! A5 A(3,2,12) 119.2364 -DE/DX = 0.0 ! ! A6 A(8,2,12) 116.8224 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.0801 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.4451 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4748 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0618 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.9691 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9691 -DE/DX = 0.0 ! ! A13 A(1,5,4) 119.0801 -DE/DX = 0.0 ! ! A14 A(1,5,11) 119.4451 -DE/DX = 0.0 ! ! A15 A(4,5,11) 121.4748 -DE/DX = 0.0 ! ! A16 A(1,12,2) 123.3051 -DE/DX = 0.0 ! ! A17 A(1,12,7) 118.3475 -DE/DX = 0.0 ! ! A18 A(2,12,7) 118.3475 -DE/DX = 0.0 ! ! D1 D(6,1,5,4) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,5,11) 0.0 -DE/DX = 0.0 ! ! D3 D(12,1,5,4) 0.0 -DE/DX = 0.0 ! ! D4 D(12,1,5,11) 180.0 -DE/DX = 0.0 ! ! D5 D(5,1,12,2) 0.0 -DE/DX = 0.0 ! ! D6 D(5,1,12,7) 180.0 -DE/DX = 0.0 ! ! D7 D(6,1,12,2) 180.0 -DE/DX = 0.0 ! ! D8 D(6,1,12,7) 0.0 -DE/DX = 0.0 ! ! D9 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) 0.0 -DE/DX = 0.0 ! ! D12 D(12,2,3,9) 180.0 -DE/DX = 0.0 ! ! D13 D(3,2,12,1) 0.0 -DE/DX = 0.0 ! ! D14 D(3,2,12,7) 180.0 -DE/DX = 0.0 ! ! D15 D(8,2,12,1) 180.0 -DE/DX = 0.0 ! ! D16 D(8,2,12,7) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D19 D(9,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(9,3,4,10) 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 1.190243 -0.657765 2 6 0 0.000000 -1.190243 -0.657765 3 6 0 0.000000 -1.211712 0.725906 4 6 0 0.000000 0.000000 1.424617 5 6 0 0.000000 1.211712 0.725906 6 1 0 0.000000 2.079419 -1.276451 7 1 0 0.000000 0.000000 -2.316793 8 1 0 0.000000 -2.079419 -1.276451 9 1 0 0.000000 -2.163433 1.243855 10 1 0 0.000000 0.000000 2.509860 11 1 0 0.000000 2.163433 1.243855 12 7 0 0.000000 0.000000 -1.299917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.380485 0.000000 3 C 2.771991 1.383838 0.000000 4 C 2.398540 2.398540 1.398729 0.000000 5 C 1.383838 2.771991 2.423425 1.398729 0.000000 6 H 1.083239 3.327680 3.852399 3.408776 2.182280 7 H 2.041826 2.041826 3.275098 3.741410 3.275098 8 H 3.327680 1.083239 2.182280 3.408776 3.852399 9 H 3.855296 2.136179 1.083533 2.170972 3.414657 10 H 3.383863 3.383863 2.156557 1.085243 2.156557 11 H 2.136179 3.855296 3.414657 2.170972 1.083533 12 N 1.352419 1.352419 2.360552 2.724534 2.360552 6 7 8 9 10 6 H 0.000000 7 H 2.325144 0.000000 8 H 4.158837 2.325144 0.000000 9 H 4.934951 4.166373 2.521707 0.000000 10 H 4.319738 4.826653 4.319738 2.506634 0.000000 11 H 2.521707 4.166373 4.934951 4.326867 2.506634 12 N 2.079551 1.016876 2.079551 3.339345 3.809778 11 12 11 H 0.000000 12 N 3.339345 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 -1.190243 0.666924 3 6 0 0.000000 -1.211712 -0.716747 4 6 0 0.000000 0.000000 -1.415458 5 6 0 0.000000 1.211712 -0.716747 6 1 0 0.000000 2.079419 1.285610 7 1 0 0.000000 0.000000 2.325952 8 1 0 0.000000 -2.079419 1.285610 9 1 0 0.000000 -2.163433 -1.234696 10 1 0 0.000000 0.000000 -2.500701 11 1 0 0.000000 2.163433 -1.234696 12 7 0 0.000000 0.000000 1.309077 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831656 5.6655308 2.8618719 ********************************************************************** 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 0.60566 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63202 0.64883 0.70354 0.71889 Alpha virt. eigenvalues -- 0.76127 0.78771 0.86484 0.90177 0.94544 Alpha virt. eigenvalues -- 0.96121 1.01904 1.05306 1.05616 1.17129 Alpha virt. eigenvalues -- 1.17285 1.19579 1.19721 1.22933 1.27444 Alpha virt. eigenvalues -- 1.49193 1.52415 1.55290 1.67957 1.68147 Alpha virt. eigenvalues -- 1.74584 1.75802 1.76379 1.76529 1.77670 Alpha virt. eigenvalues -- 1.81692 1.87589 1.91155 2.06878 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 3.03117 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 -0.053536 -0.035865 -0.034422 0.544371 0.382042 2 C -0.053536 4.712183 0.544371 -0.034422 -0.035865 0.003086 3 C -0.035865 0.544371 4.781444 0.514060 -0.018861 0.000146 4 C -0.034422 -0.034422 0.514060 4.757778 0.514060 0.003233 5 C 0.544371 -0.035865 -0.018861 0.514060 4.781444 -0.024917 6 H 0.382042 0.003086 0.000146 0.003233 -0.024917 0.473724 7 H -0.027770 -0.027770 0.003909 -0.000051 0.003909 -0.004808 8 H 0.003086 0.382042 -0.024917 0.003233 0.000146 -0.000135 9 H 0.000292 -0.034452 0.384663 -0.026777 0.003884 0.000009 10 H 0.004486 0.004486 -0.034069 0.381148 -0.034069 -0.000107 11 H -0.034452 0.000292 0.003884 -0.026777 0.384663 -0.003077 12 N 0.360817 0.360817 -0.013199 -0.042681 -0.013199 -0.040621 7 8 9 10 11 12 1 C -0.027770 0.003086 0.000292 0.004486 -0.034452 0.360817 2 C -0.027770 0.382042 -0.034452 0.004486 0.000292 0.360817 3 C 0.003909 -0.024917 0.384663 -0.034069 0.003884 -0.013199 4 C -0.000051 0.003233 -0.026777 0.381148 -0.026777 -0.042681 5 C 0.003909 0.000146 0.003884 -0.034069 0.384663 -0.013199 6 H -0.004808 -0.000135 0.000009 -0.000107 -0.003077 -0.040621 7 H 0.358365 -0.004808 -0.000105 0.000013 -0.000105 0.357177 8 H -0.004808 0.473724 -0.003077 -0.000107 0.000009 -0.040621 9 H -0.000105 -0.003077 0.487327 -0.004567 -0.000109 0.003384 10 H 0.000013 -0.000107 -0.004567 0.496743 -0.004567 -0.000012 11 H -0.000105 0.000009 -0.000109 -0.004567 0.487327 0.003384 12 N 0.357177 -0.040621 0.003384 -0.000012 0.003384 6.537353 Mulliken charges: 1 1 C 0.178769 2 C 0.178769 3 C -0.105564 4 C -0.008381 5 C -0.105564 6 H 0.211425 7 H 0.342045 8 H 0.211425 9 H 0.189528 10 H 0.190622 11 H 0.189528 12 N -0.472599 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.390193 2 C 0.390193 3 C 0.083963 4 C 0.182241 5 C 0.083963 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= 13.2121 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= -173.6014 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= 2.159885679042D+02 E-N=-9.985004003005D+02 KE= 2.461911090367D+02 Symmetry A1 KE= 1.602107781128D+02 Symmetry A2 KE= 2.340122435685D+00 Symmetry B1 KE= 5.025467413933D+00 Symmetry B2 KE= 7.861474107434D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RB3LYP|6-31G(d,p)|C5H6N1(1+)|PM191 2|16-Nov-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integr al=grid=ultrafine scf=conver=9||Pyridine Optimisation||1,1|C,0.,1.1902 42643,-0.657765097|C,0.,-1.190242643,-0.657765097|C,0.,-1.2117122919,0 .7259059425|C,0.,0.,1.4246171361|C,0.,1.2117122919,0.7259059425|H,0.,2 .0794186294,-1.2764511363|H,0.,0.,-2.3167931678|H,0.,-2.0794186294,-1. 2764511363|H,0.,-2.1634333839,1.2438554715|H,0.,0.,2.5098602668|H,0.,2 .1634333839,1.2438554715|N,0.,0.,-1.2999173067||Version=EM64W-G09RevD. 01|State=1-A1|HF=-248.6680609|RMSD=4.380e-010|RMSF=1.719e-006|Dipole=0 .,0.,-0.7366299|Quadrupole=-8.3074207,2.7535754,5.5538453,0.,0.,0.|PG= C02V [C2(H1C1N1H1),SGV(C4H4)]||@ ... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 16 11:40:58 2014.