Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402047/Gau-2624.inp" -scrdir="/scratch/webmo-13362/402047/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2626. 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. 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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: EM64L-G09RevD.01 24-Apr-2013 2-Aug-2019 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Methanol) Geom=Conne ctivity ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,70=2201,71=1,72=3,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,70=2205,71=1,72=3,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- C8H6N2 342 diimine in MeOH -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 N 5 B7 4 A6 3 D5 0 C 8 B8 5 A7 4 D6 0 C 9 B9 8 A8 5 D7 0 N 4 B10 3 A9 2 D8 0 H 10 B11 11 A10 4 D9 0 H 9 B12 10 A11 11 D10 0 H 3 B13 2 A12 1 D11 0 H 2 B14 1 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.41492 B2 1.37113 B3 1.41447 B4 1.42602 B5 1.37113 B6 1.08292 B7 1.36128 B8 1.31013 B9 1.4181 B10 1.36128 B11 1.08651 B12 1.08651 B13 1.08292 B14 1.08344 B15 1.08344 A1 120.68143 A2 119.93145 A3 119.38712 A4 120.68143 A5 121.97521 A6 120.93241 A7 116.58024 A8 122.48735 A9 119.68046 A10 117.54138 A11 119.97127 A12 121.97521 A13 119.36216 A14 119.36216 D1 0. D2 0. D3 0. D4 180. D5 180. D6 0. D7 0. D8 180. D9 180. D10 180. D11 180. D12 180. D13 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4149 estimate D2E/DX2 ! ! R2 R(1,6) 1.3711 estimate D2E/DX2 ! ! R3 R(1,16) 1.0834 estimate D2E/DX2 ! ! R4 R(2,3) 1.3711 estimate D2E/DX2 ! ! R5 R(2,15) 1.0834 estimate D2E/DX2 ! ! R6 R(3,4) 1.4145 estimate D2E/DX2 ! ! R7 R(3,14) 1.0829 estimate D2E/DX2 ! ! R8 R(4,5) 1.426 estimate D2E/DX2 ! ! R9 R(4,11) 1.3613 estimate D2E/DX2 ! ! R10 R(5,6) 1.4145 estimate D2E/DX2 ! ! R11 R(5,8) 1.3613 estimate D2E/DX2 ! ! R12 R(6,7) 1.0829 estimate D2E/DX2 ! ! R13 R(8,9) 1.3101 estimate D2E/DX2 ! ! R14 R(9,10) 1.4181 estimate D2E/DX2 ! ! R15 R(9,13) 1.0865 estimate D2E/DX2 ! ! R16 R(10,11) 1.3101 estimate D2E/DX2 ! ! R17 R(10,12) 1.0865 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6814 estimate D2E/DX2 ! ! A2 A(2,1,16) 119.3622 estimate D2E/DX2 ! ! A3 A(6,1,16) 119.9564 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6814 estimate D2E/DX2 ! ! A5 A(1,2,15) 119.3622 estimate D2E/DX2 ! ! A6 A(3,2,15) 119.9564 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9314 estimate D2E/DX2 ! ! A8 A(2,3,14) 121.9752 estimate D2E/DX2 ! ! A9 A(4,3,14) 118.0933 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.3871 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.6805 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.9324 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.3871 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.9324 estimate D2E/DX2 ! ! A15 A(6,5,8) 119.6805 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9314 estimate D2E/DX2 ! ! A17 A(1,6,7) 121.9752 estimate D2E/DX2 ! ! A18 A(5,6,7) 118.0933 estimate D2E/DX2 ! ! A19 A(5,8,9) 116.5802 estimate D2E/DX2 ! ! A20 A(8,9,10) 122.4873 estimate D2E/DX2 ! ! A21 A(8,9,13) 117.5414 estimate D2E/DX2 ! ! A22 A(10,9,13) 119.9713 estimate D2E/DX2 ! ! A23 A(9,10,11) 122.4873 estimate D2E/DX2 ! ! A24 A(9,10,12) 119.9713 estimate D2E/DX2 ! ! A25 A(11,10,12) 117.5414 estimate D2E/DX2 ! ! A26 A(4,11,10) 116.5802 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,15) 180.0 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(16,1,2,15) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(16,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(16,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,14) 180.0 estimate D2E/DX2 ! ! D11 D(15,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(15,2,3,14) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D15 D(14,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(14,3,4,11) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(11,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,11,10) 180.0 estimate D2E/DX2 ! ! D22 D(5,4,11,10) 0.0 estimate D2E/DX2 ! ! D23 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D25 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D26 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D27 D(4,5,8,9) 0.0 estimate D2E/DX2 ! ! D28 D(6,5,8,9) 180.0 estimate D2E/DX2 ! ! D29 D(5,8,9,10) 0.0 estimate D2E/DX2 ! ! D30 D(5,8,9,13) 180.0 estimate D2E/DX2 ! ! D31 D(8,9,10,11) 0.0 estimate D2E/DX2 ! ! D32 D(8,9,10,12) 180.0 estimate D2E/DX2 ! ! D33 D(13,9,10,11) 180.0 estimate D2E/DX2 ! ! D34 D(13,9,10,12) 0.0 estimate D2E/DX2 ! ! D35 D(9,10,11,4) 0.0 estimate D2E/DX2 ! ! D36 D(12,10,11,4) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 89 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 0.000000 0.000000 2 6 0 0.000000 0.000000 1.414924 3 6 0 1.179195 0.000000 2.114562 4 6 0 2.411654 0.000000 1.420472 5 6 0 2.411654 0.000000 -0.005548 6 6 0 1.179195 0.000000 -0.699638 7 1 0 1.203646 0.000000 -1.782280 8 7 0 3.579323 0.000000 -0.705281 9 6 0 4.684435 0.000000 -0.001590 10 6 0 4.684435 0.000000 1.416514 11 7 0 3.579323 0.000000 2.120205 12 1 0 5.625654 0.000000 1.959298 13 1 0 5.625654 0.000000 -0.544374 14 1 0 1.203646 0.000000 3.197204 15 1 0 -0.944262 0.000000 1.946167 16 1 0 -0.944262 0.000000 -0.531243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414924 0.000000 3 C 2.421131 1.371129 0.000000 4 C 2.798895 2.411660 1.414467 0.000000 5 C 2.411660 2.798895 2.452309 1.426020 0.000000 6 C 1.371129 2.421131 2.814200 2.452309 1.414467 7 H 2.150648 3.416267 3.896919 3.422996 2.148502 8 N 3.648147 4.160147 3.702989 2.425341 1.361278 9 C 4.684435 4.893919 4.094485 2.681006 2.272784 10 C 4.893919 4.684435 3.574070 2.272784 2.681006 11 N 4.160147 3.648147 2.400135 1.361278 2.425341 12 H 5.957082 5.651931 4.449169 3.258854 3.767017 13 H 5.651931 5.957082 5.180824 3.767017 3.258854 14 H 3.416267 2.150648 1.082918 2.148502 3.422996 15 H 2.163145 1.083444 2.130124 3.396841 3.882185 16 H 1.083444 2.163145 3.392544 3.882185 3.396841 6 7 8 9 10 6 C 0.000000 7 H 1.082918 0.000000 8 N 2.400135 2.608403 0.000000 9 C 3.574070 3.909827 1.310135 0.000000 10 C 4.094485 4.727386 2.392339 1.418104 0.000000 11 N 3.702989 4.568723 2.825486 2.392339 1.310135 12 H 5.180824 5.792544 3.359680 2.175080 1.086512 13 H 4.449169 4.592011 2.052647 1.086512 2.175080 14 H 3.896919 4.979484 4.568723 4.727386 3.909827 15 H 3.392544 4.302886 5.243377 5.956172 5.653562 16 H 2.130124 2.485679 4.526932 5.653562 5.956172 11 12 13 14 15 11 N 0.000000 12 H 2.052647 0.000000 13 H 3.359680 2.503672 0.000000 14 H 2.608403 4.592011 5.792544 0.000000 15 H 4.526932 6.569929 7.026136 2.485679 0.000000 16 H 5.243377 7.026136 6.569929 4.302886 2.477410 16 16 H 0.000000 Stoichiometry C8H6N2 Framework group C2V[SGV(C8H6N2)] Deg. of freedom 15 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 -0.707462 2.370353 2 6 0 0.000000 0.707462 2.370353 3 6 0 0.000000 1.407100 1.191158 4 6 0 0.000000 0.713010 -0.041301 5 6 0 0.000000 -0.713010 -0.041301 6 6 0 0.000000 -1.407100 1.191158 7 1 0 0.000000 -2.489742 1.166707 8 7 0 0.000000 -1.412743 -1.208970 9 6 0 0.000000 -0.709052 -2.314082 10 6 0 0.000000 0.709052 -2.314082 11 7 0 0.000000 1.412743 -1.208970 12 1 0 0.000000 1.251836 -3.255301 13 1 0 0.000000 -1.251836 -3.255301 14 1 0 0.000000 2.489742 1.166707 15 1 0 0.000000 1.238705 3.314615 16 1 0 0.000000 -1.238705 3.314615 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1897242 1.3140525 0.9306556 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 120 symmetry adapted cartesian basis functions of A1 symmetry. There are 43 symmetry adapted cartesian basis functions of A2 symmetry. There are 43 symmetry adapted cartesian basis functions of B1 symmetry. There are 120 symmetry adapted cartesian basis functions of B2 symmetry. There are 110 symmetry adapted basis functions of A1 symmetry. There are 43 symmetry adapted basis functions of A2 symmetry. There are 43 symmetry adapted basis functions of B1 symmetry. There are 110 symmetry adapted basis functions of B2 symmetry. 306 basis functions, 468 primitive gaussians, 326 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.2775608892 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 -0.707462 2.370353 2 C 2 1.9255 1.100 0.000000 0.707462 2.370353 3 C 3 1.9255 1.100 0.000000 1.407100 1.191158 4 C 4 1.9255 1.100 0.000000 0.713010 -0.041301 5 C 5 1.9255 1.100 0.000000 -0.713010 -0.041301 6 C 6 1.9255 1.100 0.000000 -1.407100 1.191158 7 H 7 1.4430 1.100 0.000000 -2.489742 1.166707 8 N 8 1.8300 1.100 0.000000 -1.412743 -1.208970 9 C 9 1.9255 1.100 0.000000 -0.709052 -2.314082 10 C 10 1.9255 1.100 0.000000 0.709052 -2.314082 11 N 11 1.8300 1.100 0.000000 1.412743 -1.208970 12 H 12 1.4430 1.100 0.000000 1.251836 -3.255301 13 H 13 1.4430 1.100 0.000000 -1.251836 -3.255301 14 H 14 1.4430 1.100 0.000000 2.489742 1.166707 15 H 15 1.4430 1.100 0.000000 1.238705 3.314615 16 H 16 1.4430 1.100 0.000000 -1.238705 3.314615 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.67D-06 NBF= 110 43 43 110 NBsUse= 305 1.00D-06 EigRej= 6.14D-07 NBFU= 110 43 43 109 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+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. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (A2) (B1) (A1) Virtual (B1) (A2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (B2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (B1) (A1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (B1) (B1) (A2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6049200. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 5.76D-15 for 1082 637. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 114. Iteration 1 A^-1*A deviation from orthogonality is 1.26D-10 for 1123 1071. Iteration 2 A*A^-1 deviation from unit magnitude is 9.77D-15 for 114. Iteration 2 A*A^-1 deviation from orthogonality is 6.71D-15 for 931 489. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 703. Iteration 2 A^-1*A deviation from orthogonality is 7.65D-16 for 1314 871. Error on total polarization charges = 0.01533 SCF Done: E(RB3LYP) = -418.087543305 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (A1) (B1) (B2) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A2) (A1) (A1) (B2) (A1) (A2) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (B1) (B1) (A2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.33952 -14.33950 -10.22763 -10.22718 -10.22667 Alpha occ. eigenvalues -- -10.22620 -10.19202 -10.19155 -10.18876 -10.18873 Alpha occ. eigenvalues -- -0.99726 -0.92725 -0.86747 -0.77555 -0.76784 Alpha occ. eigenvalues -- -0.68196 -0.66240 -0.62162 -0.55399 -0.55033 Alpha occ. eigenvalues -- -0.52117 -0.48057 -0.45487 -0.44906 -0.44745 Alpha occ. eigenvalues -- -0.43852 -0.37767 -0.37730 -0.36568 -0.35789 Alpha occ. eigenvalues -- -0.32914 -0.27281 -0.26633 -0.26009 Alpha virt. eigenvalues -- -0.08803 -0.04074 -0.01434 0.00434 0.01627 Alpha virt. eigenvalues -- 0.02351 0.03704 0.04156 0.04844 0.04946 Alpha virt. eigenvalues -- 0.05505 0.06766 0.07293 0.07365 0.07937 Alpha virt. eigenvalues -- 0.09162 0.10342 0.11397 0.11632 0.11804 Alpha virt. eigenvalues -- 0.12306 0.13920 0.14505 0.14963 0.15236 Alpha virt. eigenvalues -- 0.16237 0.16640 0.17640 0.18024 0.19296 Alpha virt. eigenvalues -- 0.19598 0.19753 0.20444 0.20462 0.20677 Alpha virt. eigenvalues -- 0.20886 0.21580 0.22435 0.22778 0.23494 Alpha virt. eigenvalues -- 0.23588 0.25205 0.25609 0.25857 0.25947 Alpha virt. eigenvalues -- 0.26571 0.28245 0.28910 0.29753 0.30140 Alpha virt. eigenvalues -- 0.30945 0.31964 0.32075 0.33848 0.35113 Alpha virt. eigenvalues -- 0.35561 0.37195 0.44625 0.45484 0.45984 Alpha virt. eigenvalues -- 0.48107 0.49540 0.49707 0.50940 0.51005 Alpha virt. eigenvalues -- 0.51305 0.52591 0.53243 0.53747 0.54178 Alpha virt. eigenvalues -- 0.56357 0.56621 0.57623 0.59643 0.61792 Alpha virt. eigenvalues -- 0.61962 0.62177 0.62321 0.64839 0.65554 Alpha virt. eigenvalues -- 0.67836 0.68694 0.68855 0.69901 0.71264 Alpha virt. eigenvalues -- 0.74063 0.74064 0.74491 0.75639 0.75697 Alpha virt. eigenvalues -- 0.76267 0.77235 0.77471 0.78424 0.79818 Alpha virt. eigenvalues -- 0.80252 0.82422 0.82670 0.82774 0.84123 Alpha virt. eigenvalues -- 0.84758 0.84825 0.86818 0.88515 0.90074 Alpha virt. eigenvalues -- 0.90469 0.90808 0.91210 0.93167 0.95846 Alpha virt. eigenvalues -- 0.96474 0.99019 1.04261 1.05902 1.09080 Alpha virt. eigenvalues -- 1.11639 1.14729 1.16407 1.20633 1.21177 Alpha virt. eigenvalues -- 1.22780 1.23223 1.24022 1.24068 1.27875 Alpha virt. eigenvalues -- 1.29222 1.31674 1.32587 1.33052 1.33176 Alpha virt. eigenvalues -- 1.37871 1.39974 1.42448 1.43683 1.47376 Alpha virt. eigenvalues -- 1.48514 1.49236 1.49949 1.51068 1.52584 Alpha virt. eigenvalues -- 1.52928 1.54631 1.56969 1.61800 1.62699 Alpha virt. eigenvalues -- 1.64636 1.68822 1.69827 1.75025 1.76686 Alpha virt. eigenvalues -- 1.77158 1.83072 1.86863 1.94308 1.95060 Alpha virt. eigenvalues -- 1.95490 1.96487 2.06649 2.07144 2.11361 Alpha virt. eigenvalues -- 2.15445 2.19449 2.23796 2.25618 2.34761 Alpha virt. eigenvalues -- 2.35728 2.40639 2.40785 2.56135 2.56411 Alpha virt. eigenvalues -- 2.61164 2.64291 2.64895 2.69849 2.71646 Alpha virt. eigenvalues -- 2.75565 2.75668 2.76960 2.77021 2.81814 Alpha virt. eigenvalues -- 2.82036 2.82946 2.83182 2.88369 2.91146 Alpha virt. eigenvalues -- 2.92625 2.97459 3.04169 3.04685 3.08966 Alpha virt. eigenvalues -- 3.09508 3.09750 3.12583 3.18083 3.21819 Alpha virt. eigenvalues -- 3.23218 3.25375 3.25715 3.26079 3.29132 Alpha virt. eigenvalues -- 3.31615 3.32159 3.34298 3.34647 3.35712 Alpha virt. eigenvalues -- 3.37567 3.41311 3.41670 3.47735 3.47859 Alpha virt. eigenvalues -- 3.50847 3.52078 3.54461 3.57186 3.57206 Alpha virt. eigenvalues -- 3.58809 3.59123 3.59556 3.60254 3.63399 Alpha virt. eigenvalues -- 3.64381 3.66520 3.67266 3.73537 3.73668 Alpha virt. eigenvalues -- 3.74260 3.76040 3.77740 3.85076 3.89500 Alpha virt. eigenvalues -- 3.91682 3.92425 3.92659 3.93581 3.95974 Alpha virt. eigenvalues -- 3.97842 4.01282 4.02110 4.07156 4.12708 Alpha virt. eigenvalues -- 4.27239 4.33955 4.47198 4.50967 4.59151 Alpha virt. eigenvalues -- 4.72995 4.75927 4.85157 4.94511 4.98933 Alpha virt. eigenvalues -- 5.04637 5.11537 5.13270 5.15464 5.16194 Alpha virt. eigenvalues -- 5.25792 5.35200 5.52058 5.58663 5.68204 Alpha virt. eigenvalues -- 5.79561 23.65661 23.93626 23.96475 24.00912 Alpha virt. eigenvalues -- 24.04096 24.09572 24.19927 24.22475 35.61179 Alpha virt. eigenvalues -- 35.79488 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.026938 0.418531 -0.048564 -0.130282 0.081663 0.336918 2 C 0.418531 5.026938 0.336918 0.081663 -0.130282 -0.048564 3 C -0.048564 0.336918 5.830761 -0.094597 -0.159377 0.373592 4 C -0.130282 0.081663 -0.094597 5.217148 0.567962 -0.159377 5 C 0.081663 -0.130282 -0.159377 0.567962 5.217148 -0.094597 6 C 0.336918 -0.048564 0.373592 -0.159377 -0.094597 5.830761 7 H -0.064810 0.016123 0.001336 0.010742 -0.071153 0.443226 8 N 0.022651 0.006127 -0.050831 -0.051807 0.453947 -0.285635 9 C -0.016019 0.013620 -0.014152 -0.030468 -0.098221 0.010362 10 C 0.013620 -0.016019 0.010362 -0.098221 -0.030468 -0.014152 11 N 0.006127 0.022651 -0.285635 0.453947 -0.051807 -0.050831 12 H -0.000346 0.000713 0.009847 0.012938 -0.008846 0.002661 13 H 0.000713 -0.000346 0.002661 -0.008846 0.012938 0.009847 14 H 0.016123 -0.064810 0.443226 -0.071153 0.010742 0.001336 15 H -0.060730 0.441873 -0.060868 0.007466 0.001597 0.016205 16 H 0.441873 -0.060730 0.016205 0.001597 0.007466 -0.060868 7 8 9 10 11 12 1 C -0.064810 0.022651 -0.016019 0.013620 0.006127 -0.000346 2 C 0.016123 0.006127 0.013620 -0.016019 0.022651 0.000713 3 C 0.001336 -0.050831 -0.014152 0.010362 -0.285635 0.009847 4 C 0.010742 -0.051807 -0.030468 -0.098221 0.453947 0.012938 5 C -0.071153 0.453947 -0.098221 -0.030468 -0.051807 -0.008846 6 C 0.443226 -0.285635 0.010362 -0.014152 -0.050831 0.002661 7 H 0.535075 0.015094 0.008916 -0.004042 -0.000301 -0.000010 8 N 0.015094 6.916613 0.331674 0.068792 -0.003112 0.000786 9 C 0.008916 0.331674 5.089943 0.205148 0.068792 -0.055721 10 C -0.004042 0.068792 0.205148 5.089943 0.331674 0.429833 11 N -0.000301 -0.003112 0.068792 0.331674 6.916613 -0.069087 12 H -0.000010 0.000786 -0.055721 0.429833 -0.069087 0.549392 13 H -0.000093 -0.069087 0.429833 -0.055721 0.000786 0.001418 14 H 0.000089 -0.000301 -0.004042 0.008916 0.015094 -0.000093 15 H -0.000353 0.000322 0.000341 -0.000419 -0.000998 -0.000001 16 H -0.005706 -0.000998 -0.000419 0.000341 0.000322 0.000000 13 14 15 16 1 C 0.000713 0.016123 -0.060730 0.441873 2 C -0.000346 -0.064810 0.441873 -0.060730 3 C 0.002661 0.443226 -0.060868 0.016205 4 C -0.008846 -0.071153 0.007466 0.001597 5 C 0.012938 0.010742 0.001597 0.007466 6 C 0.009847 0.001336 0.016205 -0.060868 7 H -0.000093 0.000089 -0.000353 -0.005706 8 N -0.069087 -0.000301 0.000322 -0.000998 9 C 0.429833 -0.004042 0.000341 -0.000419 10 C -0.055721 0.008916 -0.000419 0.000341 11 N 0.000786 0.015094 -0.000998 0.000322 12 H 0.001418 -0.000093 -0.000001 0.000000 13 H 0.549392 -0.000010 0.000000 -0.000001 14 H -0.000010 0.535075 -0.005706 -0.000353 15 H 0.000000 -0.005706 0.550164 -0.004335 16 H -0.000001 -0.000353 -0.004335 0.550164 Mulliken charges: 1 1 C -0.044406 2 C -0.044406 3 C -0.310883 4 C 0.291288 5 C 0.291288 6 C -0.310883 7 H 0.115868 8 N -0.354236 9 C 0.060413 10 C 0.060413 11 N -0.354236 12 H 0.126514 13 H 0.126514 14 H 0.115868 15 H 0.115442 16 H 0.115442 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.071035 2 C 0.071035 3 C -0.195015 4 C 0.291288 5 C 0.291288 6 C -0.195015 8 N -0.354236 9 C 0.186927 10 C 0.186927 11 N -0.354236 Electronic spatial extent (au): = 1206.2352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.7076 Tot= 0.7076 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.6190 YY= -61.4583 ZZ= -42.4680 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7706 YY= -6.6099 ZZ= 12.3805 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -12.9931 XYY= 0.0000 XXY= 0.0000 XXZ= -4.2504 XZZ= 0.0000 YZZ= 0.0000 YYZ= 15.6824 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -68.8444 YYYY= -518.0069 ZZZZ= -912.7119 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -102.3664 XXZZ= -214.4688 YYZZ= -249.7092 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.672775608892D+02 E-N=-1.906444014403D+03 KE= 4.163782806388D+02 Symmetry A1 KE= 2.061258646962D+02 Symmetry A2 KE= 5.302527504031D+00 Symmetry B1 KE= 6.636643446165D+00 Symmetry B2 KE= 1.983132449925D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000940417 0.000000000 -0.000325009 2 6 -0.000940417 0.000000000 0.000325009 3 6 0.001058740 0.000000000 -0.000258064 4 6 -0.001610144 0.000000000 -0.000102616 5 6 -0.001610144 0.000000000 0.000102616 6 6 0.001058740 0.000000000 0.000258064 7 1 -0.000639009 0.000000000 -0.000154046 8 7 -0.000212705 0.000000000 -0.000134579 9 6 0.002410302 0.000000000 -0.000471848 10 6 0.002410302 0.000000000 0.000471848 11 7 -0.000212705 0.000000000 0.000134579 12 1 -0.000204104 0.000000000 -0.000932884 13 1 -0.000204104 0.000000000 0.000932884 14 1 -0.000639009 0.000000000 0.000154046 15 1 0.000137336 0.000000000 -0.000172736 16 1 0.000137336 0.000000000 0.000172736 ------------------------------------------------------------------- Cartesian Forces: Max 0.002410302 RMS 0.000714985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001892772 RMS 0.000563413 Search for a local minimum. Step number 1 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01876 0.01900 0.01922 0.02064 0.02086 Eigenvalues --- 0.02114 0.02184 0.02188 0.02195 0.02247 Eigenvalues --- 0.02299 0.02325 0.02605 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22372 0.22551 0.24353 0.24493 0.25000 Eigenvalues --- 0.35219 0.35219 0.35581 0.35581 0.35644 Eigenvalues --- 0.35644 0.36966 0.40868 0.41497 0.42512 Eigenvalues --- 0.43283 0.48916 0.50135 0.50393 0.51777 Eigenvalues --- 0.62292 0.63142 RFO step: Lambda=-7.57948229D-05 EMin= 1.87620886D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00358871 RMS(Int)= 0.00000385 Iteration 2 RMS(Cart)= 0.00000407 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.85D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67382 0.00003 0.00000 0.00012 0.00012 2.67394 R2 2.59106 0.00063 0.00000 0.00126 0.00126 2.59232 R3 2.04741 -0.00020 0.00000 -0.00057 -0.00057 2.04684 R4 2.59106 0.00063 0.00000 0.00126 0.00126 2.59232 R5 2.04741 -0.00020 0.00000 -0.00057 -0.00057 2.04684 R6 2.67295 0.00034 0.00000 0.00077 0.00077 2.67372 R7 2.04642 0.00014 0.00000 0.00039 0.00039 2.04681 R8 2.69479 -0.00001 0.00000 -0.00016 -0.00016 2.69462 R9 2.57244 0.00175 0.00000 0.00328 0.00328 2.57572 R10 2.67295 0.00034 0.00000 0.00077 0.00077 2.67372 R11 2.57244 0.00175 0.00000 0.00328 0.00328 2.57572 R12 2.04642 0.00014 0.00000 0.00039 0.00039 2.04681 R13 2.47580 0.00189 0.00000 0.00297 0.00297 2.47876 R14 2.67983 -0.00040 0.00000 -0.00085 -0.00085 2.67898 R15 2.05321 -0.00064 0.00000 -0.00182 -0.00182 2.05138 R16 2.47580 0.00189 0.00000 0.00297 0.00297 2.47876 R17 2.05321 -0.00064 0.00000 -0.00182 -0.00182 2.05138 A1 2.10629 -0.00016 0.00000 -0.00062 -0.00062 2.10567 A2 2.08326 -0.00001 0.00000 -0.00022 -0.00022 2.08304 A3 2.09363 0.00016 0.00000 0.00084 0.00084 2.09448 A4 2.10629 -0.00016 0.00000 -0.00062 -0.00062 2.10567 A5 2.08326 -0.00001 0.00000 -0.00022 -0.00022 2.08304 A6 2.09363 0.00016 0.00000 0.00084 0.00084 2.09448 A7 2.09320 0.00024 0.00000 0.00103 0.00103 2.09423 A8 2.12887 -0.00078 0.00000 -0.00462 -0.00462 2.12425 A9 2.06112 0.00054 0.00000 0.00359 0.00359 2.06471 A10 2.08370 -0.00008 0.00000 -0.00042 -0.00042 2.08328 A11 2.08882 0.00068 0.00000 0.00288 0.00288 2.09170 A12 2.11067 -0.00060 0.00000 -0.00247 -0.00247 2.10820 A13 2.08370 -0.00008 0.00000 -0.00042 -0.00042 2.08328 A14 2.11067 -0.00060 0.00000 -0.00247 -0.00247 2.10820 A15 2.08882 0.00068 0.00000 0.00288 0.00288 2.09170 A16 2.09320 0.00024 0.00000 0.00103 0.00103 2.09423 A17 2.12887 -0.00078 0.00000 -0.00462 -0.00462 2.12425 A18 2.06112 0.00054 0.00000 0.00359 0.00359 2.06471 A19 2.03471 0.00119 0.00000 0.00486 0.00486 2.03957 A20 2.13781 -0.00059 0.00000 -0.00240 -0.00240 2.13541 A21 2.05148 0.00102 0.00000 0.00573 0.00573 2.05721 A22 2.09389 -0.00043 0.00000 -0.00333 -0.00333 2.09056 A23 2.13781 -0.00059 0.00000 -0.00240 -0.00240 2.13541 A24 2.09389 -0.00043 0.00000 -0.00333 -0.00333 2.09056 A25 2.05148 0.00102 0.00000 0.00573 0.00573 2.05721 A26 2.03471 0.00119 0.00000 0.00486 0.00486 2.03957 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 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 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001893 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.011727 0.001800 NO RMS Displacement 0.003587 0.001200 NO Predicted change in Energy=-3.790886D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002630 0.000000 -0.000031 2 6 0 -0.002630 0.000000 1.414955 3 6 0 1.177570 0.000000 2.114205 4 6 0 2.410672 0.000000 1.420429 5 6 0 2.410672 0.000000 -0.005505 6 6 0 1.177570 0.000000 -0.699281 7 1 0 1.197688 0.000000 -1.782219 8 7 0 3.581555 0.000000 -0.703246 9 6 0 4.689676 0.000000 -0.001365 10 6 0 4.689676 0.000000 1.416289 11 7 0 3.581555 0.000000 2.118170 12 1 0 5.631860 0.000000 1.955455 13 1 0 5.631860 0.000000 -0.540531 14 1 0 1.197688 0.000000 3.197143 15 1 0 -0.946746 0.000000 1.945838 16 1 0 -0.946746 0.000000 -0.530914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414986 0.000000 3 C 2.421335 1.371795 0.000000 4 C 2.800310 2.413308 1.414873 0.000000 5 C 2.413308 2.800310 2.452287 1.425934 0.000000 6 C 1.371795 2.421335 2.813485 2.452287 1.414873 7 H 2.148710 3.415067 3.896476 3.424658 2.151289 8 N 3.652518 4.163311 3.703670 2.425069 1.363014 9 C 4.692306 4.901397 4.100064 2.686141 2.279007 10 C 4.901397 4.692306 3.580779 2.279007 2.686141 11 N 4.163311 3.652518 2.403988 1.363014 2.425069 12 H 5.964176 5.660354 4.457118 3.265318 3.771128 13 H 5.660354 5.964176 5.185394 3.771128 3.265318 14 H 3.415067 2.148710 1.083125 2.151289 3.424658 15 H 2.162814 1.083140 2.130977 3.398280 3.883297 16 H 1.083140 2.162814 3.392546 3.883297 3.398280 6 7 8 9 10 6 C 0.000000 7 H 1.083125 0.000000 8 N 2.403988 2.616678 0.000000 9 C 3.580779 3.919875 1.311705 0.000000 10 C 4.100064 4.735444 2.391728 1.417653 0.000000 11 N 3.703670 4.571199 2.821417 2.391728 1.311705 12 H 5.185394 5.799317 3.357446 2.171832 1.085546 13 H 4.457118 4.604744 2.056751 1.085546 2.171832 14 H 3.896476 4.979362 4.571199 4.735444 3.919875 15 H 3.392546 4.300815 5.246251 5.963292 5.661243 16 H 2.130977 2.482813 4.531578 5.661243 5.963292 11 12 13 14 15 11 N 0.000000 12 H 2.056751 0.000000 13 H 3.357446 2.495986 0.000000 14 H 2.616678 4.604744 5.799317 0.000000 15 H 4.531578 6.578612 7.032786 2.482813 0.000000 16 H 5.246251 7.032786 6.578612 4.300815 2.476752 16 16 H 0.000000 Stoichiometry C8H6N2 Framework group C2V[SGV(C8H6N2)] Deg. of freedom 15 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 -0.707493 2.373377 2 6 0 0.000000 0.707493 2.373377 3 6 0 0.000000 1.406743 1.193178 4 6 0 0.000000 0.712967 -0.039925 5 6 0 0.000000 -0.712967 -0.039925 6 6 0 0.000000 -1.406743 1.193178 7 1 0 0.000000 -2.489681 1.173059 8 7 0 0.000000 -1.410708 -1.210807 9 6 0 0.000000 -0.708827 -2.318928 10 6 0 0.000000 0.708827 -2.318928 11 7 0 0.000000 1.410708 -1.210807 12 1 0 0.000000 1.247993 -3.261112 13 1 0 0.000000 -1.247993 -3.261112 14 1 0 0.000000 2.489681 1.173059 15 1 0 0.000000 1.238376 3.317493 16 1 0 0.000000 -1.238376 3.317493 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1940531 1.3097443 0.9288590 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 120 symmetry adapted cartesian basis functions of A1 symmetry. There are 43 symmetry adapted cartesian basis functions of A2 symmetry. There are 43 symmetry adapted cartesian basis functions of B1 symmetry. There are 120 symmetry adapted cartesian basis functions of B2 symmetry. There are 110 symmetry adapted basis functions of A1 symmetry. There are 43 symmetry adapted basis functions of A2 symmetry. There are 43 symmetry adapted basis functions of B1 symmetry. There are 110 symmetry adapted basis functions of B2 symmetry. 306 basis functions, 468 primitive gaussians, 326 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.9632273130 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 -0.707493 2.373377 2 C 2 1.9255 1.100 0.000000 0.707493 2.373377 3 C 3 1.9255 1.100 0.000000 1.406743 1.193178 4 C 4 1.9255 1.100 0.000000 0.712967 -0.039925 5 C 5 1.9255 1.100 0.000000 -0.712967 -0.039925 6 C 6 1.9255 1.100 0.000000 -1.406743 1.193178 7 H 7 1.4430 1.100 0.000000 -2.489681 1.173059 8 N 8 1.8300 1.100 0.000000 -1.410708 -1.210807 9 C 9 1.9255 1.100 0.000000 -0.708827 -2.318928 10 C 10 1.9255 1.100 0.000000 0.708827 -2.318928 11 N 11 1.8300 1.100 0.000000 1.410708 -1.210807 12 H 12 1.4430 1.100 0.000000 1.247993 -3.261112 13 H 13 1.4430 1.100 0.000000 -1.247993 -3.261112 14 H 14 1.4430 1.100 0.000000 2.489681 1.173059 15 H 15 1.4430 1.100 0.000000 1.238376 3.317493 16 H 16 1.4430 1.100 0.000000 -1.238376 3.317493 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.67D-06 NBF= 110 43 43 110 NBsUse= 305 1.00D-06 EigRej= 6.17D-07 NBFU= 110 43 43 109 Initial guess from the checkpoint file: "/scratch/webmo-13362/402047/Gau-2626.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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (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) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (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) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (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) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (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) (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) (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) (B2) (B2) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6049200. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 788. Iteration 1 A*A^-1 deviation from orthogonality is 5.97D-15 for 1226 72. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 487. Iteration 1 A^-1*A deviation from orthogonality is 9.90D-12 for 1123 1071. Error on total polarization charges = 0.01535 SCF Done: E(RB3LYP) = -418.087574535 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000058119 0.000000000 -0.000000384 2 6 -0.000058119 0.000000000 0.000000384 3 6 0.000670245 0.000000000 0.000086858 4 6 0.000050655 0.000000000 -0.000014668 5 6 0.000050655 0.000000000 0.000014668 6 6 0.000670245 0.000000000 -0.000086858 7 1 -0.000211278 0.000000000 -0.000023382 8 7 0.000060596 0.000000000 -0.000228699 9 6 -0.000475989 0.000000000 -0.000093198 10 6 -0.000475989 0.000000000 0.000093198 11 7 0.000060596 0.000000000 0.000228699 12 1 -0.000087637 0.000000000 0.000054548 13 1 -0.000087637 0.000000000 -0.000054548 14 1 -0.000211278 0.000000000 0.000023382 15 1 0.000051526 0.000000000 0.000027271 16 1 0.000051526 0.000000000 -0.000027271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670245 RMS 0.000184097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000463610 RMS 0.000165651 Search for a local minimum. Step number 2 out of a maximum of 89 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 DE= -3.12D-05 DEPred=-3.79D-05 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 5.0454D-01 5.1999D-02 Trust test= 8.24D-01 RLast= 1.73D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01876 0.01901 0.01923 0.02064 0.02086 Eigenvalues --- 0.02116 0.02184 0.02189 0.02194 0.02246 Eigenvalues --- 0.02301 0.02325 0.02605 0.14099 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16367 0.22000 Eigenvalues --- 0.22373 0.22607 0.24493 0.25000 0.28472 Eigenvalues --- 0.34903 0.35219 0.35557 0.35581 0.35637 Eigenvalues --- 0.35644 0.37026 0.40866 0.41457 0.42749 Eigenvalues --- 0.43815 0.48915 0.50012 0.50380 0.53395 Eigenvalues --- 0.62284 0.67730 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.36124495D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85160 0.14840 Iteration 1 RMS(Cart)= 0.00073660 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.43D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67394 0.00006 -0.00002 0.00015 0.00013 2.67407 R2 2.59232 0.00002 -0.00019 0.00029 0.00010 2.59242 R3 2.04684 -0.00003 0.00009 -0.00019 -0.00010 2.04673 R4 2.59232 0.00002 -0.00019 0.00029 0.00010 2.59242 R5 2.04684 -0.00003 0.00009 -0.00019 -0.00010 2.04673 R6 2.67372 -0.00036 -0.00011 -0.00055 -0.00067 2.67306 R7 2.04681 0.00002 -0.00006 0.00012 0.00007 2.04688 R8 2.69462 0.00021 0.00002 0.00041 0.00044 2.69506 R9 2.57572 -0.00036 -0.00049 0.00007 -0.00041 2.57531 R10 2.67372 -0.00036 -0.00011 -0.00055 -0.00067 2.67306 R11 2.57572 -0.00036 -0.00049 0.00007 -0.00041 2.57531 R12 2.04681 0.00002 -0.00006 0.00012 0.00007 2.04688 R13 2.47876 -0.00043 -0.00044 0.00000 -0.00044 2.47833 R14 2.67898 0.00023 0.00013 0.00027 0.00039 2.67937 R15 2.05138 -0.00005 0.00027 -0.00048 -0.00020 2.05118 R16 2.47876 -0.00043 -0.00044 0.00000 -0.00044 2.47833 R17 2.05138 -0.00005 0.00027 -0.00048 -0.00020 2.05118 A1 2.10567 0.00004 0.00009 0.00006 0.00015 2.10582 A2 2.08304 0.00003 0.00003 0.00013 0.00017 2.08321 A3 2.09448 -0.00007 -0.00012 -0.00019 -0.00032 2.09416 A4 2.10567 0.00004 0.00009 0.00006 0.00015 2.10582 A5 2.08304 0.00003 0.00003 0.00013 0.00017 2.08321 A6 2.09448 -0.00007 -0.00012 -0.00019 -0.00032 2.09416 A7 2.09423 -0.00012 -0.00015 -0.00023 -0.00039 2.09385 A8 2.12425 -0.00016 0.00069 -0.00184 -0.00115 2.12309 A9 2.06471 0.00028 -0.00053 0.00207 0.00154 2.06625 A10 2.08328 0.00008 0.00006 0.00018 0.00024 2.08352 A11 2.09170 -0.00030 -0.00043 -0.00048 -0.00091 2.09079 A12 2.10820 0.00022 0.00037 0.00030 0.00067 2.10887 A13 2.08328 0.00008 0.00006 0.00018 0.00024 2.08352 A14 2.10820 0.00022 0.00037 0.00030 0.00067 2.10887 A15 2.09170 -0.00030 -0.00043 -0.00048 -0.00091 2.09079 A16 2.09423 -0.00012 -0.00015 -0.00023 -0.00039 2.09385 A17 2.12425 -0.00016 0.00069 -0.00184 -0.00115 2.12309 A18 2.06471 0.00028 -0.00053 0.00207 0.00154 2.06625 A19 2.03957 -0.00046 -0.00072 -0.00067 -0.00139 2.03818 A20 2.13541 0.00025 0.00036 0.00037 0.00073 2.13614 A21 2.05721 -0.00022 -0.00085 0.00020 -0.00064 2.05657 A22 2.09056 -0.00003 0.00049 -0.00058 -0.00008 2.09048 A23 2.13541 0.00025 0.00036 0.00037 0.00073 2.13614 A24 2.09056 -0.00003 0.00049 -0.00058 -0.00008 2.09048 A25 2.05721 -0.00022 -0.00085 0.00020 -0.00064 2.05657 A26 2.03957 -0.00046 -0.00072 -0.00067 -0.00139 2.03818 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 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 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000464 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.002029 0.001800 NO RMS Displacement 0.000737 0.001200 YES Predicted change in Energy=-2.773457D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001763 0.000000 -0.000066 2 6 0 -0.001763 0.000000 1.414990 3 6 0 1.178379 0.000000 2.114441 4 6 0 2.411008 0.000000 1.420545 5 6 0 2.411008 0.000000 -0.005621 6 6 0 1.178379 0.000000 -0.699517 7 1 0 1.197087 0.000000 -1.782515 8 7 0 3.581237 0.000000 -0.704032 9 6 0 4.688652 0.000000 -0.001469 10 6 0 4.688652 0.000000 1.416393 11 7 0 3.581237 0.000000 2.118956 12 1 0 5.630786 0.000000 1.955428 13 1 0 5.630786 0.000000 -0.540504 14 1 0 1.197087 0.000000 3.197439 15 1 0 -0.945742 0.000000 1.946004 16 1 0 -0.945742 0.000000 -0.531080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415055 0.000000 3 C 2.421543 1.371848 0.000000 4 C 2.799928 2.412777 1.414520 0.000000 5 C 2.412777 2.799928 2.452354 1.426166 0.000000 6 C 1.371848 2.421543 2.813958 2.452354 1.414520 7 H 2.148107 3.414861 3.897001 3.425376 2.151966 8 N 3.651501 4.162708 3.703717 2.425544 1.362796 9 C 4.690415 4.899627 4.098670 2.685104 2.277648 10 C 4.899627 4.690415 3.579007 2.277648 2.685104 11 N 4.162708 3.651501 2.402863 1.362796 2.425544 12 H 5.962345 5.658417 4.455246 3.263904 3.769971 13 H 5.658417 5.962345 5.183885 3.769971 3.263904 14 H 3.414861 2.148107 1.083160 2.151966 3.425376 15 H 2.162935 1.083085 2.130789 3.397629 3.882862 16 H 1.083085 2.162935 3.392738 3.882862 3.397629 6 7 8 9 10 6 C 0.000000 7 H 1.083160 0.000000 8 N 2.402863 2.616735 0.000000 9 C 3.579007 3.919586 1.311473 0.000000 10 C 4.098670 4.735403 2.392189 1.417862 0.000000 11 N 3.703717 4.572269 2.822987 2.392189 1.311473 12 H 5.183885 5.799130 3.357585 2.171880 1.085438 13 H 4.455246 4.604376 2.056062 1.085438 2.171880 14 H 3.897001 4.979954 4.572269 4.735403 3.919586 15 H 3.392738 4.300415 5.245592 5.961464 5.659230 16 H 2.130789 2.481492 4.530282 5.659230 5.961464 11 12 13 14 15 11 N 0.000000 12 H 2.056062 0.000000 13 H 3.357585 2.495933 0.000000 14 H 2.616735 4.604376 5.799130 0.000000 15 H 4.530282 6.576535 7.030892 2.481492 0.000000 16 H 5.245592 7.030892 6.576535 4.300415 2.477085 16 16 H 0.000000 Stoichiometry C8H6N2 Framework group C2V[SGV(C8H6N2)] Deg. of freedom 15 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 -0.707528 2.372600 2 6 0 0.000000 0.707528 2.372600 3 6 0 0.000000 1.406979 1.192458 4 6 0 0.000000 0.713083 -0.040172 5 6 0 0.000000 -0.713083 -0.040172 6 6 0 0.000000 -1.406979 1.192458 7 1 0 0.000000 -2.489977 1.173750 8 7 0 0.000000 -1.411494 -1.210401 9 6 0 0.000000 -0.708931 -2.317815 10 6 0 0.000000 0.708931 -2.317815 11 7 0 0.000000 1.411494 -1.210401 12 1 0 0.000000 1.247966 -3.259949 13 1 0 0.000000 -1.247966 -3.259949 14 1 0 0.000000 2.489977 1.173750 15 1 0 0.000000 1.238542 3.316579 16 1 0 0.000000 -1.238542 3.316579 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1922293 1.3107805 0.9292256 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 120 symmetry adapted cartesian basis functions of A1 symmetry. There are 43 symmetry adapted cartesian basis functions of A2 symmetry. There are 43 symmetry adapted cartesian basis functions of B1 symmetry. There are 120 symmetry adapted cartesian basis functions of B2 symmetry. There are 110 symmetry adapted basis functions of A1 symmetry. There are 43 symmetry adapted basis functions of A2 symmetry. There are 43 symmetry adapted basis functions of B1 symmetry. There are 110 symmetry adapted basis functions of B2 symmetry. 306 basis functions, 468 primitive gaussians, 326 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.0149227376 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 -0.707528 2.372600 2 C 2 1.9255 1.100 0.000000 0.707528 2.372600 3 C 3 1.9255 1.100 0.000000 1.406979 1.192458 4 C 4 1.9255 1.100 0.000000 0.713083 -0.040172 5 C 5 1.9255 1.100 0.000000 -0.713083 -0.040172 6 C 6 1.9255 1.100 0.000000 -1.406979 1.192458 7 H 7 1.4430 1.100 0.000000 -2.489977 1.173750 8 N 8 1.8300 1.100 0.000000 -1.411494 -1.210401 9 C 9 1.9255 1.100 0.000000 -0.708931 -2.317815 10 C 10 1.9255 1.100 0.000000 0.708931 -2.317815 11 N 11 1.8300 1.100 0.000000 1.411494 -1.210401 12 H 12 1.4430 1.100 0.000000 1.247966 -3.259949 13 H 13 1.4430 1.100 0.000000 -1.247966 -3.259949 14 H 14 1.4430 1.100 0.000000 2.489977 1.173750 15 H 15 1.4430 1.100 0.000000 1.238542 3.316579 16 H 16 1.4430 1.100 0.000000 -1.238542 3.316579 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.67D-06 NBF= 110 43 43 110 NBsUse= 305 1.00D-06 EigRej= 6.16D-07 NBFU= 110 43 43 109 Initial guess from the checkpoint file: "/scratch/webmo-13362/402047/Gau-2626.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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (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) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (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) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (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) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (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) (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) (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) (B2) (B2) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6049200. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 275. Iteration 1 A*A^-1 deviation from orthogonality is 6.66D-15 for 1226 72. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 1044. Iteration 1 A^-1*A deviation from orthogonality is 6.35D-12 for 956 904. Error on total polarization charges = 0.01534 SCF Done: E(RB3LYP) = -418.087577641 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000085096 0.000000000 0.000105644 2 6 -0.000085096 0.000000000 -0.000105644 3 6 0.000241374 0.000000000 -0.000002682 4 6 -0.000112548 0.000000000 0.000026450 5 6 -0.000112548 0.000000000 -0.000026450 6 6 0.000241374 0.000000000 0.000002682 7 1 -0.000057786 0.000000000 0.000018702 8 7 0.000100350 0.000000000 -0.000009695 9 6 -0.000110923 0.000000000 -0.000022437 10 6 -0.000110923 0.000000000 0.000022437 11 7 0.000100350 0.000000000 0.000009695 12 1 0.000026479 0.000000000 0.000021042 13 1 0.000026479 0.000000000 -0.000021042 14 1 -0.000057786 0.000000000 -0.000018702 15 1 -0.000001851 0.000000000 0.000015890 16 1 -0.000001851 0.000000000 -0.000015890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241374 RMS 0.000070148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100678 RMS 0.000031447 Search for a local minimum. Step number 3 out of a maximum of 89 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= -3.11D-06 DEPred=-2.77D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.31D-03 DXNew= 5.0454D-01 1.2923D-02 Trust test= 1.12D+00 RLast= 4.31D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01876 0.01901 0.01922 0.02064 0.02086 Eigenvalues --- 0.02116 0.02184 0.02189 0.02193 0.02246 Eigenvalues --- 0.02300 0.02325 0.02605 0.12339 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16198 0.22000 Eigenvalues --- 0.22372 0.22689 0.24493 0.25000 0.28435 Eigenvalues --- 0.35219 0.35236 0.35574 0.35581 0.35644 Eigenvalues --- 0.35721 0.37055 0.40867 0.41150 0.41769 Eigenvalues --- 0.43295 0.48915 0.50046 0.50384 0.55018 Eigenvalues --- 0.62287 0.66042 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.44786683D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20886 -0.18172 -0.02713 Iteration 1 RMS(Cart)= 0.00014470 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.55D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67407 -0.00008 0.00003 -0.00024 -0.00020 2.67386 R2 2.59242 0.00008 0.00005 0.00016 0.00022 2.59263 R3 2.04673 0.00001 -0.00004 0.00006 0.00002 2.04676 R4 2.59242 0.00008 0.00005 0.00016 0.00022 2.59263 R5 2.04673 0.00001 -0.00004 0.00006 0.00002 2.04676 R6 2.67306 -0.00010 -0.00012 -0.00018 -0.00030 2.67276 R7 2.04688 -0.00002 0.00002 -0.00008 -0.00006 2.04682 R8 2.69506 0.00002 0.00009 -0.00001 0.00008 2.69514 R9 2.57531 0.00003 0.00000 0.00009 0.00010 2.57541 R10 2.67306 -0.00010 -0.00012 -0.00018 -0.00030 2.67276 R11 2.57531 0.00003 0.00000 0.00009 0.00010 2.57541 R12 2.04688 -0.00002 0.00002 -0.00008 -0.00006 2.04682 R13 2.47833 -0.00008 -0.00001 -0.00012 -0.00013 2.47819 R14 2.67937 0.00003 0.00006 0.00000 0.00006 2.67944 R15 2.05118 0.00003 -0.00009 0.00018 0.00009 2.05126 R16 2.47833 -0.00008 -0.00001 -0.00012 -0.00013 2.47819 R17 2.05118 0.00003 -0.00009 0.00018 0.00009 2.05126 A1 2.10582 -0.00002 0.00001 -0.00008 -0.00006 2.10576 A2 2.08321 0.00002 0.00003 0.00010 0.00013 2.08334 A3 2.09416 -0.00001 -0.00004 -0.00003 -0.00007 2.09409 A4 2.10582 -0.00002 0.00001 -0.00008 -0.00006 2.10576 A5 2.08321 0.00002 0.00003 0.00010 0.00013 2.08334 A6 2.09416 -0.00001 -0.00004 -0.00003 -0.00007 2.09409 A7 2.09385 0.00001 -0.00005 0.00013 0.00007 2.09392 A8 2.12309 -0.00007 -0.00037 -0.00021 -0.00058 2.12251 A9 2.06625 0.00005 0.00042 0.00009 0.00051 2.06675 A10 2.08352 0.00000 0.00004 -0.00005 -0.00001 2.08351 A11 2.09079 -0.00001 -0.00011 0.00008 -0.00003 2.09077 A12 2.10887 0.00000 0.00007 -0.00003 0.00004 2.10891 A13 2.08352 0.00000 0.00004 -0.00005 -0.00001 2.08351 A14 2.10887 0.00000 0.00007 -0.00003 0.00004 2.10891 A15 2.09079 -0.00001 -0.00011 0.00008 -0.00003 2.09077 A16 2.09385 0.00001 -0.00005 0.00013 0.00007 2.09392 A17 2.12309 -0.00007 -0.00037 -0.00021 -0.00058 2.12251 A18 2.06625 0.00005 0.00042 0.00009 0.00051 2.06675 A19 2.03818 -0.00003 -0.00016 0.00002 -0.00014 2.03803 A20 2.13614 0.00003 0.00009 0.00002 0.00010 2.13624 A21 2.05657 -0.00002 0.00002 -0.00006 -0.00004 2.05652 A22 2.09048 -0.00001 -0.00011 0.00005 -0.00006 2.09042 A23 2.13614 0.00003 0.00009 0.00002 0.00010 2.13624 A24 2.09048 -0.00001 -0.00011 0.00005 -0.00006 2.09042 A25 2.05657 -0.00002 0.00002 -0.00006 -0.00004 2.05652 A26 2.03818 -0.00003 -0.00016 0.00002 -0.00014 2.03803 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 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 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000718 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-1.482151D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4151 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3718 -DE/DX = 0.0001 ! ! R3 R(1,16) 1.0831 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3718 -DE/DX = 0.0001 ! ! R5 R(2,15) 1.0831 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4145 -DE/DX = -0.0001 ! ! R7 R(3,14) 1.0832 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4262 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3628 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4145 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.3628 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0832 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3115 -DE/DX = -0.0001 ! ! R14 R(9,10) 1.4179 -DE/DX = 0.0 ! ! R15 R(9,13) 1.0854 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3115 -DE/DX = -0.0001 ! ! R17 R(10,12) 1.0854 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6546 -DE/DX = 0.0 ! ! A2 A(2,1,16) 119.359 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.9865 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6546 -DE/DX = 0.0 ! ! A5 A(1,2,15) 119.359 -DE/DX = 0.0 ! ! A6 A(3,2,15) 119.9865 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9686 -DE/DX = 0.0 ! ! A8 A(2,3,14) 121.6442 -DE/DX = -0.0001 ! ! A9 A(4,3,14) 118.3872 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 119.3769 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.7937 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.8294 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.3769 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.8294 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.7937 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9686 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.6442 -DE/DX = -0.0001 ! ! A18 A(5,6,7) 118.3872 -DE/DX = 0.0001 ! ! A19 A(5,8,9) 116.7789 -DE/DX = 0.0 ! ! A20 A(8,9,10) 122.3917 -DE/DX = 0.0 ! ! A21 A(8,9,13) 117.8325 -DE/DX = 0.0 ! ! A22 A(10,9,13) 119.7757 -DE/DX = 0.0 ! ! A23 A(9,10,11) 122.3917 -DE/DX = 0.0 ! ! A24 A(9,10,12) 119.7757 -DE/DX = 0.0 ! ! A25 A(11,10,12) 117.8325 -DE/DX = 0.0 ! ! A26 A(4,11,10) 116.7789 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 180.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 180.0 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(14,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,11,10) 180.0 -DE/DX = 0.0 ! ! D22 D(5,4,11,10) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D25 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D26 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D27 D(4,5,8,9) 0.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 0.0 -DE/DX = 0.0 ! ! D30 D(5,8,9,13) 180.0 -DE/DX = 0.0 ! ! D31 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! ! D32 D(8,9,10,12) 180.0 -DE/DX = 0.0 ! ! D33 D(13,9,10,11) 180.0 -DE/DX = 0.0 ! ! D34 D(13,9,10,12) 0.0 -DE/DX = 0.0 ! ! D35 D(9,10,11,4) 0.0 -DE/DX = 0.0 ! ! D36 D(12,10,11,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001763 0.000000 -0.000066 2 6 0 -0.001763 0.000000 1.414990 3 6 0 1.178379 0.000000 2.114441 4 6 0 2.411008 0.000000 1.420545 5 6 0 2.411008 0.000000 -0.005621 6 6 0 1.178379 0.000000 -0.699517 7 1 0 1.197087 0.000000 -1.782515 8 7 0 3.581237 0.000000 -0.704032 9 6 0 4.688652 0.000000 -0.001469 10 6 0 4.688652 0.000000 1.416393 11 7 0 3.581237 0.000000 2.118956 12 1 0 5.630786 0.000000 1.955428 13 1 0 5.630786 0.000000 -0.540504 14 1 0 1.197087 0.000000 3.197439 15 1 0 -0.945742 0.000000 1.946004 16 1 0 -0.945742 0.000000 -0.531080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415055 0.000000 3 C 2.421543 1.371848 0.000000 4 C 2.799928 2.412777 1.414520 0.000000 5 C 2.412777 2.799928 2.452354 1.426166 0.000000 6 C 1.371848 2.421543 2.813958 2.452354 1.414520 7 H 2.148107 3.414861 3.897001 3.425376 2.151966 8 N 3.651501 4.162708 3.703717 2.425544 1.362796 9 C 4.690415 4.899627 4.098670 2.685104 2.277648 10 C 4.899627 4.690415 3.579007 2.277648 2.685104 11 N 4.162708 3.651501 2.402863 1.362796 2.425544 12 H 5.962345 5.658417 4.455246 3.263904 3.769971 13 H 5.658417 5.962345 5.183885 3.769971 3.263904 14 H 3.414861 2.148107 1.083160 2.151966 3.425376 15 H 2.162935 1.083085 2.130789 3.397629 3.882862 16 H 1.083085 2.162935 3.392738 3.882862 3.397629 6 7 8 9 10 6 C 0.000000 7 H 1.083160 0.000000 8 N 2.402863 2.616735 0.000000 9 C 3.579007 3.919586 1.311473 0.000000 10 C 4.098670 4.735403 2.392189 1.417862 0.000000 11 N 3.703717 4.572269 2.822987 2.392189 1.311473 12 H 5.183885 5.799130 3.357585 2.171880 1.085438 13 H 4.455246 4.604376 2.056062 1.085438 2.171880 14 H 3.897001 4.979954 4.572269 4.735403 3.919586 15 H 3.392738 4.300415 5.245592 5.961464 5.659230 16 H 2.130789 2.481492 4.530282 5.659230 5.961464 11 12 13 14 15 11 N 0.000000 12 H 2.056062 0.000000 13 H 3.357585 2.495933 0.000000 14 H 2.616735 4.604376 5.799130 0.000000 15 H 4.530282 6.576535 7.030892 2.481492 0.000000 16 H 5.245592 7.030892 6.576535 4.300415 2.477085 16 16 H 0.000000 Stoichiometry C8H6N2 Framework group C2V[SGV(C8H6N2)] Deg. of freedom 15 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 -0.707528 2.372600 2 6 0 0.000000 0.707528 2.372600 3 6 0 0.000000 1.406979 1.192458 4 6 0 0.000000 0.713083 -0.040172 5 6 0 0.000000 -0.713083 -0.040172 6 6 0 0.000000 -1.406979 1.192458 7 1 0 0.000000 -2.489977 1.173750 8 7 0 0.000000 -1.411494 -1.210401 9 6 0 0.000000 -0.708931 -2.317815 10 6 0 0.000000 0.708931 -2.317815 11 7 0 0.000000 1.411494 -1.210401 12 1 0 0.000000 1.247966 -3.259949 13 1 0 0.000000 -1.247966 -3.259949 14 1 0 0.000000 2.489977 1.173750 15 1 0 0.000000 1.238542 3.316579 16 1 0 0.000000 -1.238542 3.316579 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1922293 1.3107805 0.9292256 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (A1) (B1) (B2) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A2) (A1) (A1) (B2) (A1) (A2) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (B1) (B1) (A2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.33969 -14.33967 -10.22802 -10.22757 -10.22675 Alpha occ. eigenvalues -- -10.22628 -10.19212 -10.19165 -10.18901 -10.18899 Alpha occ. eigenvalues -- -0.99640 -0.92620 -0.86741 -0.77572 -0.76770 Alpha occ. eigenvalues -- -0.68225 -0.66216 -0.62141 -0.55374 -0.55043 Alpha occ. eigenvalues -- -0.52117 -0.48051 -0.45515 -0.44863 -0.44787 Alpha occ. eigenvalues -- -0.43874 -0.37773 -0.37767 -0.36563 -0.35735 Alpha occ. eigenvalues -- -0.32854 -0.27297 -0.26605 -0.26006 Alpha virt. eigenvalues -- -0.08836 -0.04087 -0.01441 0.00436 0.01626 Alpha virt. eigenvalues -- 0.02353 0.03697 0.04155 0.04846 0.04945 Alpha virt. eigenvalues -- 0.05477 0.06768 0.07291 0.07356 0.07935 Alpha virt. eigenvalues -- 0.09161 0.10335 0.11390 0.11630 0.11801 Alpha virt. eigenvalues -- 0.12308 0.13907 0.14501 0.14965 0.15237 Alpha virt. eigenvalues -- 0.16232 0.16613 0.17650 0.18044 0.19273 Alpha virt. eigenvalues -- 0.19598 0.19724 0.20440 0.20471 0.20679 Alpha virt. eigenvalues -- 0.20878 0.21573 0.22441 0.22762 0.23477 Alpha virt. eigenvalues -- 0.23570 0.25170 0.25609 0.25838 0.25946 Alpha virt. eigenvalues -- 0.26578 0.28231 0.28894 0.29735 0.30073 Alpha virt. eigenvalues -- 0.30943 0.31911 0.32020 0.33858 0.35076 Alpha virt. eigenvalues -- 0.35550 0.37193 0.44566 0.45473 0.46007 Alpha virt. eigenvalues -- 0.48066 0.49540 0.49667 0.50922 0.51004 Alpha virt. eigenvalues -- 0.51296 0.52588 0.53240 0.53723 0.54122 Alpha virt. eigenvalues -- 0.56350 0.56552 0.57567 0.59645 0.61762 Alpha virt. eigenvalues -- 0.61956 0.62210 0.62300 0.64853 0.65532 Alpha virt. eigenvalues -- 0.67812 0.68681 0.68847 0.69869 0.71255 Alpha virt. eigenvalues -- 0.74006 0.74026 0.74443 0.75646 0.75696 Alpha virt. eigenvalues -- 0.76252 0.77193 0.77466 0.78400 0.79799 Alpha virt. eigenvalues -- 0.80306 0.82389 0.82584 0.82750 0.84121 Alpha virt. eigenvalues -- 0.84681 0.84793 0.86802 0.88548 0.90063 Alpha virt. eigenvalues -- 0.90416 0.90809 0.91220 0.93120 0.95861 Alpha virt. eigenvalues -- 0.96424 0.98985 1.04296 1.05883 1.09082 Alpha virt. eigenvalues -- 1.11589 1.14695 1.16362 1.20583 1.21177 Alpha virt. eigenvalues -- 1.22757 1.23166 1.23919 1.24015 1.27857 Alpha virt. eigenvalues -- 1.29270 1.31677 1.32544 1.33004 1.33132 Alpha virt. eigenvalues -- 1.37903 1.39923 1.42404 1.43611 1.47384 Alpha virt. eigenvalues -- 1.48477 1.49077 1.49966 1.51033 1.52559 Alpha virt. eigenvalues -- 1.52756 1.54628 1.57026 1.61714 1.62647 Alpha virt. eigenvalues -- 1.64593 1.68802 1.69710 1.74849 1.76689 Alpha virt. eigenvalues -- 1.77184 1.83118 1.86790 1.94283 1.95092 Alpha virt. eigenvalues -- 1.95398 1.96488 2.06817 2.06841 2.11240 Alpha virt. eigenvalues -- 2.15469 2.19413 2.23861 2.25566 2.34608 Alpha virt. eigenvalues -- 2.35642 2.40555 2.40575 2.56378 2.56485 Alpha virt. eigenvalues -- 2.61139 2.64401 2.64831 2.69855 2.71517 Alpha virt. eigenvalues -- 2.75573 2.75682 2.76951 2.77159 2.81859 Alpha virt. eigenvalues -- 2.82053 2.82947 2.83110 2.88277 2.90983 Alpha virt. eigenvalues -- 2.92617 2.97288 3.04110 3.04725 3.08916 Alpha virt. eigenvalues -- 3.09425 3.09752 3.12451 3.18046 3.21654 Alpha virt. eigenvalues -- 3.23045 3.25355 3.25771 3.26115 3.29051 Alpha virt. eigenvalues -- 3.31429 3.32285 3.34370 3.34657 3.35652 Alpha virt. eigenvalues -- 3.37552 3.41251 3.41632 3.47721 3.47771 Alpha virt. eigenvalues -- 3.50773 3.52091 3.54434 3.57147 3.57175 Alpha virt. eigenvalues -- 3.58903 3.59052 3.59393 3.60188 3.63105 Alpha virt. eigenvalues -- 3.64317 3.66548 3.67234 3.73420 3.73576 Alpha virt. eigenvalues -- 3.74291 3.75940 3.77690 3.84993 3.89551 Alpha virt. eigenvalues -- 3.91614 3.92386 3.92472 3.93457 3.96108 Alpha virt. eigenvalues -- 3.97768 4.01292 4.02042 4.07172 4.12627 Alpha virt. eigenvalues -- 4.27223 4.33763 4.47003 4.51035 4.59123 Alpha virt. eigenvalues -- 4.72950 4.75722 4.84982 4.94483 4.98950 Alpha virt. eigenvalues -- 5.04570 5.11512 5.13397 5.15346 5.16171 Alpha virt. eigenvalues -- 5.25789 5.35191 5.51843 5.58341 5.67998 Alpha virt. eigenvalues -- 5.79259 23.65582 23.93467 23.96405 24.00758 Alpha virt. eigenvalues -- 24.03954 24.09439 24.19689 24.22216 35.61061 Alpha virt. eigenvalues -- 35.79277 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.025786 0.418595 -0.048648 -0.129413 0.081483 0.337478 2 C 0.418595 5.025786 0.337478 0.081483 -0.129413 -0.048648 3 C -0.048648 0.337478 5.836520 -0.099341 -0.165728 0.379058 4 C -0.129413 0.081483 -0.099341 5.221108 0.572679 -0.165728 5 C 0.081483 -0.129413 -0.165728 0.572679 5.221108 -0.099341 6 C 0.337478 -0.048648 0.379058 -0.165728 -0.099341 5.836520 7 H -0.065335 0.016098 0.001249 0.010854 -0.070090 0.442747 8 N 0.022355 0.006122 -0.050994 -0.050762 0.453621 -0.286046 9 C -0.015893 0.013515 -0.014052 -0.030664 -0.096897 0.010065 10 C 0.013515 -0.015893 0.010065 -0.096897 -0.030664 -0.014052 11 N 0.006122 0.022355 -0.286046 0.453621 -0.050762 -0.050994 12 H -0.000337 0.000681 0.009865 0.012553 -0.008576 0.002707 13 H 0.000681 -0.000337 0.002707 -0.008576 0.012553 0.009865 14 H 0.016098 -0.065335 0.442747 -0.070090 0.010854 0.001249 15 H -0.060733 0.442153 -0.061129 0.007595 0.001533 0.016248 16 H 0.442153 -0.060733 0.016248 0.001533 0.007595 -0.061129 7 8 9 10 11 12 1 C -0.065335 0.022355 -0.015893 0.013515 0.006122 -0.000337 2 C 0.016098 0.006122 0.013515 -0.015893 0.022355 0.000681 3 C 0.001249 -0.050994 -0.014052 0.010065 -0.286046 0.009865 4 C 0.010854 -0.050762 -0.030664 -0.096897 0.453621 0.012553 5 C -0.070090 0.453621 -0.096897 -0.030664 -0.050762 -0.008576 6 C 0.442747 -0.286046 0.010065 -0.014052 -0.050994 0.002707 7 H 0.535226 0.014921 0.008738 -0.003971 -0.000292 -0.000010 8 N 0.014921 6.918527 0.330726 0.068886 -0.003385 0.000792 9 C 0.008738 0.330726 5.089630 0.205093 0.068886 -0.056097 10 C -0.003971 0.068886 0.205093 5.089630 0.330726 0.430077 11 N -0.000292 -0.003385 0.068886 0.330726 6.918527 -0.068602 12 H -0.000010 0.000792 -0.056097 0.430077 -0.068602 0.548949 13 H -0.000092 -0.068602 0.430077 -0.056097 0.000792 0.001469 14 H 0.000089 -0.000292 -0.003971 0.008738 0.014921 -0.000092 15 H -0.000356 0.000322 0.000340 -0.000419 -0.000991 0.000000 16 H -0.005725 -0.000991 -0.000419 0.000340 0.000322 0.000000 13 14 15 16 1 C 0.000681 0.016098 -0.060733 0.442153 2 C -0.000337 -0.065335 0.442153 -0.060733 3 C 0.002707 0.442747 -0.061129 0.016248 4 C -0.008576 -0.070090 0.007595 0.001533 5 C 0.012553 0.010854 0.001533 0.007595 6 C 0.009865 0.001249 0.016248 -0.061129 7 H -0.000092 0.000089 -0.000356 -0.005725 8 N -0.068602 -0.000292 0.000322 -0.000991 9 C 0.430077 -0.003971 0.000340 -0.000419 10 C -0.056097 0.008738 -0.000419 0.000340 11 N 0.000792 0.014921 -0.000991 0.000322 12 H 0.001469 -0.000092 0.000000 0.000000 13 H 0.548949 -0.000010 0.000000 0.000000 14 H -0.000010 0.535226 -0.005725 -0.000356 15 H 0.000000 -0.005725 0.549889 -0.004298 16 H 0.000000 -0.000356 -0.004298 0.549889 Mulliken charges: 1 1 C -0.043907 2 C -0.043907 3 C -0.309999 4 C 0.290045 5 C 0.290045 6 C -0.309999 7 H 0.115949 8 N -0.355200 9 C 0.060920 10 C 0.060920 11 N -0.355200 12 H 0.126621 13 H 0.126621 14 H 0.115949 15 H 0.115571 16 H 0.115571 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.071664 2 C 0.071664 3 C -0.194051 4 C 0.290045 5 C 0.290045 6 C -0.194051 8 N -0.355200 9 C 0.187541 10 C 0.187541 11 N -0.355200 Electronic spatial extent (au): = 1207.8458 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.7160 Tot= 0.7160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.6344 YY= -61.4911 ZZ= -42.3360 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8139 YY= -6.6706 ZZ= 12.4845 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -13.2291 XYY= 0.0000 XXY= 0.0000 XXZ= -4.2455 XZZ= 0.0000 YZZ= 0.0000 YYZ= 15.8476 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -68.8854 YYYY= -517.8743 ZZZZ= -912.9240 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -102.3516 XXZZ= -214.9179 YYZZ= -250.0235 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.670149227376D+02 E-N=-1.905906244258D+03 KE= 4.163585446598D+02 Symmetry A1 KE= 2.061146703352D+02 Symmetry A2 KE= 5.302334302975D+00 Symmetry B1 KE= 6.634289138404D+00 Symmetry B2 KE= 1.983072508833D+02 B after Tr= -0.000914 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 N,5,B7,4,A6,3,D5,0 C,8,B8,5,A7,4,D6,0 C,9,B9,8,A8,5,D7,0 N,4,B10,3,A9,2,D8,0 H,10,B11,11,A10,4,D9,0 H,9,B12,10,A11,11,D10,0 H,3,B13,2,A12,1,D11,0 H,2,B14,1,A13,6,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.41505535 B2=1.37184753 B3=1.4145202 B4=1.42616608 B5=1.37184753 B6=1.08315965 B7=1.36279615 B8=1.31147315 B9=1.41786221 B10=1.36279615 B11=1.08543763 B12=1.08543763 B13=1.08315965 B14=1.08308526 B15=1.08308526 A1=120.65455525 A2=119.96856862 A3=119.37687613 A4=120.65455525 A5=121.64420164 A6=120.82940045 A7=116.77887294 A8=122.39172661 A9=119.79372342 A10=117.83254441 A11=119.77572898 A12=121.64420164 A13=119.35896789 A14=119.35896789 D1=0. D2=0. D3=0. D4=180. D5=180. D6=0. D7=0. D8=180. D9=180. D10=180. D11=180. D12=180. D13=180. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-311+G(2d,p)\C8H6N2\CESCHWARZ\02-Aug -2019\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Methanol) G eom=Connectivity\\C8H6N2 342 diimine in MeOH\\0,1\C,-0.0017626379,0.,- 0.0000656753\C,-0.0017626367,0.,1.4149896797\C,1.1783787309,0.,2.11444 09002\C,2.4110084136,0.,1.4205450406\C,2.4110084124,0.,-0.0056210403\C ,1.1783787285,0.,-0.6995168979\H,1.1970867676,0.,-1.7825149782\N,3.581 2374287,0.,-0.7040316637\C,4.6886522976,0.,-0.0014691084\C,4.688652298 9,0.,1.4163931047\N,3.5812374312,0.,2.1189556619\H,5.6307859997,0.,1.9 554282933\H,5.6307859976,0.,-0.5405042986\H,1.1970867719,0.,3.19743898 06\H,-0.9457420018,0.,1.9460044114\H,-0.945742004,0.,-0.5310804053\\Ve rsion=EM64L-G09RevD.01\State=1-A1\HF=-418.0875776\RMSD=2.621e-09\RMSF= 7.015e-05\Dipole=-0.2816819,0.,0.\Quadrupole=9.2819289,-4.3224779,-4.9 59451,0.,0.,0.\PG=C02V [SGV(C8H6N2)]\\@ THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 0 hours 13 minutes 30.3 seconds. File lengths (MBytes): RWF= 92 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 2 15:07:40 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,72=3,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=3,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/402047/Gau-2626.chk" -------------------------- C8H6N2 342 diimine in MeOH -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0017626375,0.,-0.0000656764 C,0,-0.0017626363,0.,1.4149896785 C,0,1.1783787313,0.,2.114440899 C,0,2.411008414,0.,1.4205450394 C,0,2.4110084128,0.,-0.0056210415 C,0,1.1783787288,0.,-0.699516899 H,0,1.197086768,0.,-1.7825149794 N,0,3.5812374291,0.,-0.7040316649 C,0,4.688652298,0.,-0.0014691096 C,0,4.6886522992,0.,1.4163931035 N,0,3.5812374315,0.,2.1189556607 H,0,5.6307860001,0.,1.9554282921 H,0,5.6307859979,0.,-0.5405042998 H,0,1.1970867723,0.,3.1974389794 H,0,-0.9457420015,0.,1.9460044102 H,0,-0.9457420036,0.,-0.5310804065 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4151 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3718 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0831 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3718 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.0831 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4145 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.0832 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4262 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3628 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4145 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.3628 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0832 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3115 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.4179 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.0854 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3115 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.0854 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6546 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 119.359 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 119.9865 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6546 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 119.359 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 119.9865 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9686 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 121.6442 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 118.3872 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.3769 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.7937 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.8294 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.3769 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 120.8294 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 119.7937 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9686 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 121.6442 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.3872 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 116.7789 calculate D2E/DX2 analytically ! ! A20 A(8,9,10) 122.3917 calculate D2E/DX2 analytically ! ! A21 A(8,9,13) 117.8325 calculate D2E/DX2 analytically ! ! A22 A(10,9,13) 119.7757 calculate D2E/DX2 analytically ! ! A23 A(9,10,11) 122.3917 calculate D2E/DX2 analytically ! ! A24 A(9,10,12) 119.7757 calculate D2E/DX2 analytically ! ! A25 A(11,10,12) 117.8325 calculate D2E/DX2 analytically ! ! A26 A(4,11,10) 116.7789 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 180.0 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,15) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(16,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(16,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 180.0 calculate D2E/DX2 analytically ! ! D11 D(15,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(15,2,3,14) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 180.0 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,11,10) 180.0 calculate D2E/DX2 analytically ! ! D22 D(5,4,11,10) 0.0 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D25 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D26 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D27 D(4,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,9) 180.0 calculate D2E/DX2 analytically ! ! D29 D(5,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D30 D(5,8,9,13) 180.0 calculate D2E/DX2 analytically ! ! D31 D(8,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D32 D(8,9,10,12) 180.0 calculate D2E/DX2 analytically ! ! D33 D(13,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D34 D(13,9,10,12) 0.0 calculate D2E/DX2 analytically ! ! D35 D(9,10,11,4) 0.0 calculate D2E/DX2 analytically ! ! D36 D(12,10,11,4) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001763 0.000000 -0.000066 2 6 0 -0.001763 0.000000 1.414990 3 6 0 1.178379 0.000000 2.114441 4 6 0 2.411008 0.000000 1.420545 5 6 0 2.411008 0.000000 -0.005621 6 6 0 1.178379 0.000000 -0.699517 7 1 0 1.197087 0.000000 -1.782515 8 7 0 3.581237 0.000000 -0.704032 9 6 0 4.688652 0.000000 -0.001469 10 6 0 4.688652 0.000000 1.416393 11 7 0 3.581237 0.000000 2.118956 12 1 0 5.630786 0.000000 1.955428 13 1 0 5.630786 0.000000 -0.540504 14 1 0 1.197087 0.000000 3.197439 15 1 0 -0.945742 0.000000 1.946004 16 1 0 -0.945742 0.000000 -0.531080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415055 0.000000 3 C 2.421543 1.371848 0.000000 4 C 2.799928 2.412777 1.414520 0.000000 5 C 2.412777 2.799928 2.452354 1.426166 0.000000 6 C 1.371848 2.421543 2.813958 2.452354 1.414520 7 H 2.148107 3.414861 3.897001 3.425376 2.151966 8 N 3.651501 4.162708 3.703717 2.425544 1.362796 9 C 4.690415 4.899627 4.098670 2.685104 2.277648 10 C 4.899627 4.690415 3.579007 2.277648 2.685104 11 N 4.162708 3.651501 2.402863 1.362796 2.425544 12 H 5.962345 5.658417 4.455246 3.263904 3.769971 13 H 5.658417 5.962345 5.183885 3.769971 3.263904 14 H 3.414861 2.148107 1.083160 2.151966 3.425376 15 H 2.162935 1.083085 2.130789 3.397629 3.882862 16 H 1.083085 2.162935 3.392738 3.882862 3.397629 6 7 8 9 10 6 C 0.000000 7 H 1.083160 0.000000 8 N 2.402863 2.616735 0.000000 9 C 3.579007 3.919586 1.311473 0.000000 10 C 4.098670 4.735403 2.392189 1.417862 0.000000 11 N 3.703717 4.572269 2.822987 2.392189 1.311473 12 H 5.183885 5.799130 3.357585 2.171880 1.085438 13 H 4.455246 4.604376 2.056062 1.085438 2.171880 14 H 3.897001 4.979954 4.572269 4.735403 3.919586 15 H 3.392738 4.300415 5.245592 5.961464 5.659230 16 H 2.130789 2.481492 4.530282 5.659230 5.961464 11 12 13 14 15 11 N 0.000000 12 H 2.056062 0.000000 13 H 3.357585 2.495933 0.000000 14 H 2.616735 4.604376 5.799130 0.000000 15 H 4.530282 6.576535 7.030892 2.481492 0.000000 16 H 5.245592 7.030892 6.576535 4.300415 2.477085 16 16 H 0.000000 Stoichiometry C8H6N2 Framework group C2V[SGV(C8H6N2)] Deg. of freedom 15 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 -0.707528 2.372600 2 6 0 0.000000 0.707528 2.372600 3 6 0 0.000000 1.406979 1.192458 4 6 0 0.000000 0.713083 -0.040172 5 6 0 0.000000 -0.713083 -0.040172 6 6 0 0.000000 -1.406979 1.192458 7 1 0 0.000000 -2.489977 1.173750 8 7 0 0.000000 -1.411494 -1.210401 9 6 0 0.000000 -0.708931 -2.317815 10 6 0 0.000000 0.708931 -2.317815 11 7 0 0.000000 1.411494 -1.210401 12 1 0 0.000000 1.247966 -3.259949 13 1 0 0.000000 -1.247966 -3.259949 14 1 0 0.000000 2.489977 1.173750 15 1 0 0.000000 1.238542 3.316579 16 1 0 0.000000 -1.238542 3.316579 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1922293 1.3107805 0.9292256 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 120 symmetry adapted cartesian basis functions of A1 symmetry. There are 43 symmetry adapted cartesian basis functions of A2 symmetry. There are 43 symmetry adapted cartesian basis functions of B1 symmetry. There are 120 symmetry adapted cartesian basis functions of B2 symmetry. There are 110 symmetry adapted basis functions of A1 symmetry. There are 43 symmetry adapted basis functions of A2 symmetry. There are 43 symmetry adapted basis functions of B1 symmetry. There are 110 symmetry adapted basis functions of B2 symmetry. 306 basis functions, 468 primitive gaussians, 326 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.0149227376 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 -0.707528 2.372600 2 C 2 1.9255 1.100 0.000000 0.707528 2.372600 3 C 3 1.9255 1.100 0.000000 1.406979 1.192458 4 C 4 1.9255 1.100 0.000000 0.713083 -0.040172 5 C 5 1.9255 1.100 0.000000 -0.713083 -0.040172 6 C 6 1.9255 1.100 0.000000 -1.406979 1.192458 7 H 7 1.4430 1.100 0.000000 -2.489977 1.173750 8 N 8 1.8300 1.100 0.000000 -1.411494 -1.210401 9 C 9 1.9255 1.100 0.000000 -0.708931 -2.317815 10 C 10 1.9255 1.100 0.000000 0.708931 -2.317815 11 N 11 1.8300 1.100 0.000000 1.411494 -1.210401 12 H 12 1.4430 1.100 0.000000 1.247966 -3.259949 13 H 13 1.4430 1.100 0.000000 -1.247966 -3.259949 14 H 14 1.4430 1.100 0.000000 2.489977 1.173750 15 H 15 1.4430 1.100 0.000000 1.238542 3.316579 16 H 16 1.4430 1.100 0.000000 -1.238542 3.316579 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.67D-06 NBF= 110 43 43 110 NBsUse= 305 1.00D-06 EigRej= 6.16D-07 NBFU= 110 43 43 109 Initial guess from the checkpoint file: "/scratch/webmo-13362/402047/Gau-2626.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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (A1) (B1) (B2) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A2) (A1) (A1) (B2) (A1) (A2) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (B1) (B1) (A2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6049200. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 5.86D-15 for 1226 72. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 1044. Iteration 1 A^-1*A deviation from orthogonality is 3.72D-12 for 1102 1072. Error on total polarization charges = 0.01534 SCF Done: E(RB3LYP) = -418.087577641 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 305 NBasis= 306 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 305 NOA= 34 NOB= 34 NVA= 271 NVB= 271 **** Warning!!: The largest alpha MO coefficient is 0.22593546D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 3.41D-14 3.70D-09 XBig12= 2.68D+02 1.21D+01. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 3.41D-14 3.70D-09 XBig12= 6.65D+01 2.17D+00. 27 vectors produced by pass 2 Test12= 3.41D-14 3.70D-09 XBig12= 1.51D+00 1.79D-01. 27 vectors produced by pass 3 Test12= 3.41D-14 3.70D-09 XBig12= 2.17D-02 2.15D-02. 27 vectors produced by pass 4 Test12= 3.41D-14 3.70D-09 XBig12= 1.82D-04 2.29D-03. 27 vectors produced by pass 5 Test12= 3.41D-14 3.70D-09 XBig12= 7.81D-07 1.07D-04. 23 vectors produced by pass 6 Test12= 3.41D-14 3.70D-09 XBig12= 2.53D-09 5.64D-06. 6 vectors produced by pass 7 Test12= 3.41D-14 3.70D-09 XBig12= 7.16D-12 3.30D-07. 3 vectors produced by pass 8 Test12= 3.41D-14 3.70D-09 XBig12= 6.41D-13 1.55D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 3.70D-09 XBig12= 1.62D-14 2.36D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 197 with 27 vectors. Isotropic polarizability for W= 0.000000 151.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (A1) (B1) (B2) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A2) (A1) (A1) (B2) (A1) (A2) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (B1) (B1) (A2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.33969 -14.33967 -10.22802 -10.22757 -10.22675 Alpha occ. eigenvalues -- -10.22628 -10.19212 -10.19165 -10.18901 -10.18899 Alpha occ. eigenvalues -- -0.99640 -0.92620 -0.86741 -0.77572 -0.76770 Alpha occ. eigenvalues -- -0.68225 -0.66216 -0.62141 -0.55375 -0.55043 Alpha occ. eigenvalues -- -0.52117 -0.48051 -0.45515 -0.44863 -0.44787 Alpha occ. eigenvalues -- -0.43874 -0.37773 -0.37767 -0.36563 -0.35735 Alpha occ. eigenvalues -- -0.32854 -0.27297 -0.26605 -0.26006 Alpha virt. eigenvalues -- -0.08836 -0.04087 -0.01441 0.00436 0.01626 Alpha virt. eigenvalues -- 0.02353 0.03697 0.04155 0.04846 0.04945 Alpha virt. eigenvalues -- 0.05477 0.06768 0.07291 0.07356 0.07935 Alpha virt. eigenvalues -- 0.09161 0.10335 0.11390 0.11630 0.11801 Alpha virt. eigenvalues -- 0.12308 0.13907 0.14501 0.14965 0.15237 Alpha virt. eigenvalues -- 0.16232 0.16613 0.17650 0.18044 0.19273 Alpha virt. eigenvalues -- 0.19598 0.19724 0.20440 0.20471 0.20679 Alpha virt. eigenvalues -- 0.20878 0.21573 0.22441 0.22762 0.23477 Alpha virt. eigenvalues -- 0.23570 0.25170 0.25609 0.25838 0.25946 Alpha virt. eigenvalues -- 0.26578 0.28231 0.28894 0.29735 0.30073 Alpha virt. eigenvalues -- 0.30943 0.31911 0.32020 0.33858 0.35076 Alpha virt. eigenvalues -- 0.35550 0.37193 0.44566 0.45473 0.46007 Alpha virt. eigenvalues -- 0.48066 0.49540 0.49667 0.50922 0.51004 Alpha virt. eigenvalues -- 0.51296 0.52588 0.53240 0.53723 0.54122 Alpha virt. eigenvalues -- 0.56350 0.56552 0.57567 0.59645 0.61762 Alpha virt. eigenvalues -- 0.61956 0.62210 0.62300 0.64853 0.65532 Alpha virt. eigenvalues -- 0.67812 0.68681 0.68847 0.69869 0.71255 Alpha virt. eigenvalues -- 0.74006 0.74026 0.74443 0.75646 0.75696 Alpha virt. eigenvalues -- 0.76252 0.77193 0.77466 0.78400 0.79799 Alpha virt. eigenvalues -- 0.80306 0.82389 0.82584 0.82750 0.84121 Alpha virt. eigenvalues -- 0.84681 0.84793 0.86802 0.88548 0.90063 Alpha virt. eigenvalues -- 0.90416 0.90809 0.91220 0.93120 0.95861 Alpha virt. eigenvalues -- 0.96424 0.98985 1.04296 1.05883 1.09082 Alpha virt. eigenvalues -- 1.11589 1.14695 1.16362 1.20583 1.21177 Alpha virt. eigenvalues -- 1.22757 1.23166 1.23919 1.24015 1.27857 Alpha virt. eigenvalues -- 1.29270 1.31677 1.32544 1.33004 1.33132 Alpha virt. eigenvalues -- 1.37903 1.39923 1.42404 1.43611 1.47384 Alpha virt. eigenvalues -- 1.48477 1.49077 1.49966 1.51033 1.52559 Alpha virt. eigenvalues -- 1.52756 1.54628 1.57026 1.61714 1.62647 Alpha virt. eigenvalues -- 1.64593 1.68802 1.69710 1.74849 1.76689 Alpha virt. eigenvalues -- 1.77184 1.83118 1.86790 1.94283 1.95092 Alpha virt. eigenvalues -- 1.95398 1.96488 2.06817 2.06841 2.11240 Alpha virt. eigenvalues -- 2.15469 2.19413 2.23861 2.25566 2.34608 Alpha virt. eigenvalues -- 2.35642 2.40555 2.40575 2.56378 2.56485 Alpha virt. eigenvalues -- 2.61139 2.64401 2.64831 2.69855 2.71517 Alpha virt. eigenvalues -- 2.75573 2.75682 2.76951 2.77159 2.81859 Alpha virt. eigenvalues -- 2.82053 2.82947 2.83110 2.88277 2.90983 Alpha virt. eigenvalues -- 2.92617 2.97288 3.04110 3.04725 3.08916 Alpha virt. eigenvalues -- 3.09425 3.09752 3.12451 3.18046 3.21654 Alpha virt. eigenvalues -- 3.23045 3.25355 3.25771 3.26115 3.29051 Alpha virt. eigenvalues -- 3.31429 3.32285 3.34370 3.34657 3.35652 Alpha virt. eigenvalues -- 3.37552 3.41251 3.41632 3.47721 3.47771 Alpha virt. eigenvalues -- 3.50773 3.52091 3.54434 3.57147 3.57175 Alpha virt. eigenvalues -- 3.58903 3.59052 3.59393 3.60188 3.63105 Alpha virt. eigenvalues -- 3.64317 3.66548 3.67234 3.73420 3.73576 Alpha virt. eigenvalues -- 3.74291 3.75940 3.77690 3.84993 3.89551 Alpha virt. eigenvalues -- 3.91614 3.92386 3.92472 3.93457 3.96108 Alpha virt. eigenvalues -- 3.97768 4.01292 4.02042 4.07172 4.12627 Alpha virt. eigenvalues -- 4.27223 4.33763 4.47003 4.51035 4.59123 Alpha virt. eigenvalues -- 4.72950 4.75722 4.84982 4.94483 4.98950 Alpha virt. eigenvalues -- 5.04570 5.11512 5.13397 5.15346 5.16171 Alpha virt. eigenvalues -- 5.25789 5.35191 5.51843 5.58341 5.67998 Alpha virt. eigenvalues -- 5.79259 23.65582 23.93467 23.96405 24.00758 Alpha virt. eigenvalues -- 24.03954 24.09439 24.19689 24.22216 35.61061 Alpha virt. eigenvalues -- 35.79277 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.025786 0.418595 -0.048648 -0.129413 0.081483 0.337478 2 C 0.418595 5.025786 0.337478 0.081483 -0.129413 -0.048648 3 C -0.048648 0.337478 5.836520 -0.099341 -0.165728 0.379058 4 C -0.129413 0.081483 -0.099341 5.221108 0.572679 -0.165728 5 C 0.081483 -0.129413 -0.165728 0.572679 5.221108 -0.099341 6 C 0.337478 -0.048648 0.379058 -0.165728 -0.099341 5.836520 7 H -0.065335 0.016098 0.001249 0.010854 -0.070090 0.442747 8 N 0.022355 0.006122 -0.050994 -0.050762 0.453621 -0.286046 9 C -0.015893 0.013515 -0.014052 -0.030664 -0.096897 0.010065 10 C 0.013515 -0.015893 0.010065 -0.096897 -0.030664 -0.014052 11 N 0.006122 0.022355 -0.286046 0.453621 -0.050762 -0.050994 12 H -0.000337 0.000681 0.009865 0.012553 -0.008576 0.002707 13 H 0.000681 -0.000337 0.002707 -0.008576 0.012553 0.009865 14 H 0.016098 -0.065335 0.442747 -0.070090 0.010854 0.001249 15 H -0.060733 0.442153 -0.061129 0.007595 0.001533 0.016248 16 H 0.442153 -0.060733 0.016248 0.001533 0.007595 -0.061129 7 8 9 10 11 12 1 C -0.065335 0.022355 -0.015893 0.013515 0.006122 -0.000337 2 C 0.016098 0.006122 0.013515 -0.015893 0.022355 0.000681 3 C 0.001249 -0.050994 -0.014052 0.010065 -0.286046 0.009865 4 C 0.010854 -0.050762 -0.030664 -0.096897 0.453621 0.012553 5 C -0.070090 0.453621 -0.096897 -0.030664 -0.050762 -0.008576 6 C 0.442747 -0.286046 0.010065 -0.014052 -0.050994 0.002707 7 H 0.535227 0.014921 0.008738 -0.003971 -0.000292 -0.000010 8 N 0.014921 6.918527 0.330726 0.068886 -0.003385 0.000792 9 C 0.008738 0.330726 5.089630 0.205093 0.068886 -0.056097 10 C -0.003971 0.068886 0.205093 5.089630 0.330726 0.430077 11 N -0.000292 -0.003385 0.068886 0.330726 6.918527 -0.068602 12 H -0.000010 0.000792 -0.056097 0.430077 -0.068602 0.548949 13 H -0.000092 -0.068602 0.430077 -0.056097 0.000792 0.001469 14 H 0.000089 -0.000292 -0.003971 0.008738 0.014921 -0.000092 15 H -0.000356 0.000322 0.000340 -0.000419 -0.000991 0.000000 16 H -0.005725 -0.000991 -0.000419 0.000340 0.000322 0.000000 13 14 15 16 1 C 0.000681 0.016098 -0.060733 0.442153 2 C -0.000337 -0.065335 0.442153 -0.060733 3 C 0.002707 0.442747 -0.061129 0.016248 4 C -0.008576 -0.070090 0.007595 0.001533 5 C 0.012553 0.010854 0.001533 0.007595 6 C 0.009865 0.001249 0.016248 -0.061129 7 H -0.000092 0.000089 -0.000356 -0.005725 8 N -0.068602 -0.000292 0.000322 -0.000991 9 C 0.430077 -0.003971 0.000340 -0.000419 10 C -0.056097 0.008738 -0.000419 0.000340 11 N 0.000792 0.014921 -0.000991 0.000322 12 H 0.001469 -0.000092 0.000000 0.000000 13 H 0.548949 -0.000010 0.000000 0.000000 14 H -0.000010 0.535227 -0.005725 -0.000356 15 H 0.000000 -0.005725 0.549889 -0.004298 16 H 0.000000 -0.000356 -0.004298 0.549889 Mulliken charges: 1 1 C -0.043907 2 C -0.043907 3 C -0.309999 4 C 0.290045 5 C 0.290045 6 C -0.309999 7 H 0.115949 8 N -0.355200 9 C 0.060920 10 C 0.060920 11 N -0.355200 12 H 0.126621 13 H 0.126621 14 H 0.115949 15 H 0.115571 16 H 0.115571 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.071664 2 C 0.071664 3 C -0.194050 4 C 0.290045 5 C 0.290045 6 C -0.194050 8 N -0.355200 9 C 0.187541 10 C 0.187541 11 N -0.355200 APT charges: 1 1 C -0.054530 2 C -0.054530 3 C -0.013904 4 C 0.103323 5 C 0.103323 6 C -0.013904 7 H 0.061432 8 N -0.280409 9 C 0.110212 10 C 0.110212 11 N -0.280409 12 H 0.023112 13 H 0.023112 14 H 0.061432 15 H 0.050765 16 H 0.050765 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003765 2 C -0.003765 3 C 0.047527 4 C 0.103323 5 C 0.103323 6 C 0.047527 8 N -0.280409 9 C 0.133324 10 C 0.133324 11 N -0.280409 Electronic spatial extent (au): = 1207.8458 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.7160 Tot= 0.7160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.6344 YY= -61.4911 ZZ= -42.3360 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8139 YY= -6.6706 ZZ= 12.4845 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -13.2291 XYY= 0.0000 XXY= 0.0000 XXZ= -4.2455 XZZ= 0.0000 YZZ= 0.0000 YYZ= 15.8476 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -68.8854 YYYY= -517.8743 ZZZZ= -912.9240 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -102.3516 XXZZ= -214.9179 YYZZ= -250.0235 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.670149227376D+02 E-N=-1.905906244501D+03 KE= 4.163585445685D+02 Symmetry A1 KE= 2.061146703044D+02 Symmetry A2 KE= 5.302334271880D+00 Symmetry B1 KE= 6.634289149776D+00 Symmetry B2 KE= 1.983072508425D+02 Exact polarizability: 76.406 0.000 153.156 0.000 0.000 226.122 Approx polarizability: 91.511 0.000 192.393 0.000 0.000 273.102 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.9161 -2.6607 -0.0008 -0.0007 0.0008 9.1157 Low frequencies --- 170.3902 182.4099 400.8391 Diagonal vibrational polarizability: 16.9390926 3.0744678 4.0820178 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 B1 B2 Frequencies -- 170.3902 182.4097 400.8390 Red. masses -- 4.1576 4.1924 4.7438 Frc consts -- 0.0711 0.0822 0.4491 IR Inten -- 0.0000 9.6195 9.4675 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.00 0.00 0.19 0.00 0.00 0.00 0.17 0.03 2 6 0.16 0.00 0.00 0.19 0.00 0.00 0.00 0.17 -0.03 3 6 0.20 0.00 0.00 -0.11 0.00 0.00 0.00 -0.04 -0.11 4 6 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 -0.24 0.03 5 6 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 -0.24 -0.03 6 6 -0.20 0.00 0.00 -0.11 0.00 0.00 0.00 -0.04 0.11 7 1 -0.35 0.00 0.00 -0.11 0.00 0.00 0.00 -0.05 0.39 8 7 0.20 0.00 0.00 -0.09 0.00 0.00 0.00 -0.06 -0.18 9 6 0.17 0.00 0.00 0.19 0.00 0.00 0.00 0.14 -0.08 10 6 -0.17 0.00 0.00 0.19 0.00 0.00 0.00 0.14 0.08 11 7 -0.20 0.00 0.00 -0.09 0.00 0.00 0.00 -0.06 0.18 12 1 -0.39 0.00 0.00 0.41 0.00 0.00 0.00 0.28 0.16 13 1 0.39 0.00 0.00 0.41 0.00 0.00 0.00 0.28 -0.16 14 1 0.35 0.00 0.00 -0.11 0.00 0.00 0.00 -0.05 -0.39 15 1 0.31 0.00 0.00 0.42 0.00 0.00 0.00 0.26 -0.08 16 1 -0.31 0.00 0.00 0.42 0.00 0.00 0.00 0.26 0.08 4 5 6 B1 A2 B1 Frequencies -- 411.7917 477.4486 500.2893 Red. masses -- 4.5240 2.9515 3.8781 Frc consts -- 0.4520 0.3964 0.5719 IR Inten -- 18.6715 0.0000 0.0041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.00 0.18 0.00 0.00 0.06 0.00 0.00 2 6 -0.11 0.00 0.00 -0.18 0.00 0.00 0.06 0.00 0.00 3 6 0.24 0.00 0.00 0.07 0.00 0.00 -0.12 0.00 0.00 4 6 -0.01 0.00 0.00 0.16 0.00 0.00 0.26 0.00 0.00 5 6 -0.01 0.00 0.00 -0.16 0.00 0.00 0.26 0.00 0.00 6 6 0.24 0.00 0.00 -0.07 0.00 0.00 -0.12 0.00 0.00 7 1 0.50 0.00 0.00 0.00 0.00 0.00 -0.59 0.00 0.00 8 7 -0.25 0.00 0.00 -0.06 0.00 0.00 -0.18 0.00 0.00 9 6 0.13 0.00 0.00 0.14 0.00 0.00 0.08 0.00 0.00 10 6 0.13 0.00 0.00 -0.14 0.00 0.00 0.08 0.00 0.00 11 7 -0.25 0.00 0.00 0.06 0.00 0.00 -0.18 0.00 0.00 12 1 0.23 0.00 0.00 -0.44 0.00 0.00 -0.07 0.00 0.00 13 1 0.23 0.00 0.00 0.44 0.00 0.00 -0.07 0.00 0.00 14 1 0.50 0.00 0.00 0.00 0.00 0.00 -0.59 0.00 0.00 15 1 -0.23 0.00 0.00 -0.47 0.00 0.00 -0.13 0.00 0.00 16 1 -0.23 0.00 0.00 0.47 0.00 0.00 -0.13 0.00 0.00 7 8 9 A1 B2 A1 Frequencies -- 536.2094 543.2850 620.1245 Red. masses -- 7.4768 7.1909 8.6059 Frc consts -- 1.2666 1.2505 1.9499 IR Inten -- 0.0068 0.2661 9.1883 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.32 0.00 0.13 -0.22 0.00 -0.04 -0.14 2 6 0.00 0.00 0.32 0.00 0.13 0.22 0.00 0.04 -0.14 3 6 0.00 -0.15 0.17 0.00 0.16 0.24 0.00 0.30 0.04 4 6 0.00 -0.03 -0.02 0.00 0.04 0.19 0.00 -0.01 0.18 5 6 0.00 0.03 -0.02 0.00 0.04 -0.19 0.00 0.01 0.18 6 6 0.00 0.15 0.17 0.00 0.16 -0.24 0.00 -0.30 0.04 7 1 0.00 0.15 0.23 0.00 0.16 -0.16 0.00 -0.31 0.06 8 7 0.00 0.14 -0.17 0.00 -0.14 -0.15 0.00 0.37 0.06 9 6 0.00 0.00 -0.29 0.00 -0.17 -0.14 0.00 0.06 -0.15 10 6 0.00 0.00 -0.29 0.00 -0.17 0.14 0.00 -0.06 -0.15 11 7 0.00 -0.14 -0.17 0.00 -0.14 0.15 0.00 -0.37 0.06 12 1 0.00 0.12 -0.22 0.00 -0.06 0.21 0.00 0.22 0.01 13 1 0.00 -0.12 -0.22 0.00 -0.06 -0.21 0.00 -0.22 0.01 14 1 0.00 -0.15 0.23 0.00 0.16 0.16 0.00 0.31 0.06 15 1 0.00 0.14 0.24 0.00 -0.10 0.34 0.00 -0.19 -0.01 16 1 0.00 -0.14 0.24 0.00 -0.10 -0.34 0.00 0.19 -0.01 10 11 12 A2 A1 B1 Frequencies -- 652.1385 768.4470 768.5345 Red. masses -- 3.3034 5.7533 1.2641 Frc consts -- 0.8277 2.0017 0.4399 IR Inten -- 0.0000 8.7295 99.8719 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.00 0.00 -0.03 0.04 0.06 0.00 0.00 2 6 -0.17 0.00 0.00 0.00 0.03 0.04 0.06 0.00 0.00 3 6 0.16 0.00 0.00 0.00 0.29 0.13 0.07 0.00 0.00 4 6 -0.05 0.00 0.00 0.00 0.17 0.01 -0.06 0.00 0.00 5 6 0.05 0.00 0.00 0.00 -0.17 0.01 -0.06 0.00 0.00 6 6 -0.16 0.00 0.00 0.00 -0.29 0.13 0.07 0.00 0.00 7 1 -0.27 0.00 0.00 0.00 -0.30 0.34 -0.39 0.00 0.00 8 7 0.15 0.00 0.00 0.00 -0.23 -0.13 0.02 0.00 0.00 9 6 -0.15 0.00 0.00 0.00 -0.03 -0.07 -0.02 0.00 0.00 10 6 0.15 0.00 0.00 0.00 0.03 -0.07 -0.02 0.00 0.00 11 7 -0.15 0.00 0.00 0.00 0.23 -0.13 0.02 0.00 0.00 12 1 0.44 0.00 0.00 0.00 -0.12 -0.15 0.17 0.00 0.00 13 1 -0.44 0.00 0.00 0.00 0.12 -0.15 0.17 0.00 0.00 14 1 0.27 0.00 0.00 0.00 0.30 0.34 -0.39 0.00 0.00 15 1 -0.37 0.00 0.00 0.00 -0.17 0.16 -0.55 0.00 0.00 16 1 0.37 0.00 0.00 0.00 0.17 0.16 -0.55 0.00 0.00 13 14 15 A2 B2 B1 Frequencies -- 814.1239 849.2048 885.6262 Red. masses -- 2.4718 5.8005 1.2196 Frc consts -- 0.9653 2.4646 0.5636 IR Inten -- 0.0000 0.7363 43.6493 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.00 0.00 0.13 -0.27 0.02 0.00 0.00 2 6 0.10 0.00 0.00 0.00 0.13 0.27 0.02 0.00 0.00 3 6 0.01 0.00 0.00 0.00 -0.11 0.11 0.01 0.00 0.00 4 6 0.20 0.00 0.00 0.00 -0.11 -0.04 -0.05 0.00 0.00 5 6 -0.20 0.00 0.00 0.00 -0.11 0.04 -0.05 0.00 0.00 6 6 -0.01 0.00 0.00 0.00 -0.11 -0.11 0.01 0.00 0.00 7 1 0.62 0.00 0.00 0.00 -0.11 0.12 0.01 0.00 0.00 8 7 0.09 0.00 0.00 0.00 -0.01 0.14 0.00 0.00 0.00 9 6 -0.08 0.00 0.00 0.00 0.12 0.23 0.08 0.00 0.00 10 6 0.08 0.00 0.00 0.00 0.12 -0.23 0.08 0.00 0.00 11 7 -0.09 0.00 0.00 0.00 -0.01 -0.14 0.00 0.00 0.00 12 1 0.13 0.00 0.00 0.00 -0.03 -0.32 -0.68 0.00 0.00 13 1 -0.13 0.00 0.00 0.00 -0.03 0.32 -0.68 0.00 0.00 14 1 -0.62 0.00 0.00 0.00 -0.11 -0.12 0.01 0.00 0.00 15 1 -0.18 0.00 0.00 0.00 -0.07 0.39 -0.16 0.00 0.00 16 1 0.18 0.00 0.00 0.00 -0.07 -0.39 -0.16 0.00 0.00 16 17 18 A2 B2 B1 Frequencies -- 894.8634 967.2887 982.3946 Red. masses -- 2.0707 6.2786 1.3544 Frc consts -- 0.9770 3.4612 0.7701 IR Inten -- 0.0000 25.4289 5.2803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.00 -0.10 0.11 0.07 0.00 0.00 2 6 0.05 0.00 0.00 0.00 -0.10 -0.11 0.07 0.00 0.00 3 6 0.12 0.00 0.00 0.00 0.23 0.03 -0.10 0.00 0.00 4 6 -0.16 0.00 0.00 0.00 -0.02 0.02 0.02 0.00 0.00 5 6 0.16 0.00 0.00 0.00 -0.02 -0.02 0.02 0.00 0.00 6 6 -0.12 0.00 0.00 0.00 0.23 -0.03 -0.10 0.00 0.00 7 1 0.56 0.00 0.00 0.00 0.24 -0.25 0.54 0.00 0.00 8 7 -0.06 0.00 0.00 0.00 -0.28 0.00 0.00 0.00 0.00 9 6 0.05 0.00 0.00 0.00 0.19 0.19 -0.01 0.00 0.00 10 6 -0.05 0.00 0.00 0.00 0.19 -0.19 -0.01 0.00 0.00 11 7 0.06 0.00 0.00 0.00 -0.28 0.00 0.00 0.00 0.00 12 1 0.02 0.00 0.00 0.00 0.31 -0.12 0.08 0.00 0.00 13 1 -0.02 0.00 0.00 0.00 0.31 0.12 0.08 0.00 0.00 14 1 -0.56 0.00 0.00 0.00 0.24 0.25 0.54 0.00 0.00 15 1 -0.37 0.00 0.00 0.00 -0.20 -0.05 -0.43 0.00 0.00 16 1 0.37 0.00 0.00 0.00 -0.20 0.05 -0.43 0.00 0.00 19 20 21 A2 A2 A1 Frequencies -- 995.0066 1008.8804 1028.6175 Red. masses -- 1.4892 1.3266 2.3812 Frc consts -- 0.8687 0.7956 1.4844 IR Inten -- 0.0000 0.0000 2.4892 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.17 -0.12 2 6 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 -0.17 -0.12 3 6 -0.01 0.00 0.00 0.06 0.00 0.00 0.00 -0.09 0.06 4 6 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 5 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.05 6 6 0.01 0.00 0.00 -0.06 0.00 0.00 0.00 0.09 0.06 7 1 -0.04 0.00 0.00 0.36 0.00 0.00 0.00 0.09 0.51 8 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 9 6 0.14 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.04 10 6 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.04 11 7 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 12 1 0.69 0.00 0.00 0.02 0.00 0.00 0.00 0.16 0.01 13 1 -0.69 0.00 0.00 -0.02 0.00 0.00 0.00 -0.16 0.01 14 1 0.04 0.00 0.00 -0.36 0.00 0.00 0.00 -0.09 0.51 15 1 0.01 0.00 0.00 0.60 0.00 0.00 0.00 -0.37 -0.02 16 1 -0.01 0.00 0.00 -0.60 0.00 0.00 0.00 0.37 -0.02 22 23 24 A1 B2 A1 Frequencies -- 1047.3977 1149.5949 1159.4257 Red. masses -- 2.5388 1.4806 1.4066 Frc consts -- 1.6410 1.1529 1.1141 IR Inten -- 42.9098 18.0983 6.3320 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 0.00 -0.05 -0.02 0.00 -0.06 -0.03 2 6 0.00 -0.03 -0.02 0.00 -0.05 0.02 0.00 0.06 -0.03 3 6 0.00 -0.02 0.04 0.00 0.10 -0.04 0.00 0.00 0.02 4 6 0.00 0.05 -0.08 0.00 -0.06 0.00 0.00 0.04 -0.07 5 6 0.00 -0.05 -0.08 0.00 -0.06 0.00 0.00 -0.04 -0.07 6 6 0.00 0.02 0.04 0.00 0.10 0.04 0.00 0.00 0.02 7 1 0.00 0.01 0.34 0.00 0.10 0.48 0.00 0.00 0.40 8 7 0.00 0.06 -0.04 0.00 0.05 0.00 0.00 0.00 0.07 9 6 0.00 0.21 0.09 0.00 -0.02 -0.01 0.00 -0.01 -0.03 10 6 0.00 -0.21 0.09 0.00 -0.02 0.01 0.00 0.01 -0.03 11 7 0.00 -0.06 -0.04 0.00 0.05 0.00 0.00 0.00 0.07 12 1 0.00 -0.55 -0.10 0.00 -0.09 -0.03 0.00 0.20 0.08 13 1 0.00 0.55 -0.10 0.00 -0.09 0.03 0.00 -0.20 0.08 14 1 0.00 -0.01 0.34 0.00 0.10 -0.48 0.00 0.00 0.40 15 1 0.00 -0.03 -0.02 0.00 -0.43 0.23 0.00 0.46 -0.25 16 1 0.00 0.03 -0.02 0.00 -0.43 -0.23 0.00 -0.46 -0.25 25 26 27 A1 B2 B2 Frequencies -- 1230.4800 1234.8119 1295.2085 Red. masses -- 2.1177 2.2768 1.7109 Frc consts -- 1.8892 2.0454 1.6911 IR Inten -- 2.8741 8.0258 0.0651 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 0.00 0.00 -0.06 0.00 -0.03 0.02 2 6 0.00 -0.02 -0.03 0.00 0.00 0.06 0.00 -0.03 -0.02 3 6 0.00 -0.02 -0.03 0.00 -0.07 -0.06 0.00 -0.04 0.04 4 6 0.00 -0.02 0.19 0.00 0.16 -0.08 0.00 0.07 0.13 5 6 0.00 0.02 0.19 0.00 0.16 0.08 0.00 0.07 -0.13 6 6 0.00 0.02 -0.03 0.00 -0.07 0.06 0.00 -0.04 -0.04 7 1 0.00 0.03 0.09 0.00 -0.07 0.38 0.00 -0.05 0.54 8 7 0.00 -0.01 -0.10 0.00 -0.10 0.02 0.00 -0.02 -0.02 9 6 0.00 -0.02 0.02 0.00 0.01 -0.05 0.00 0.01 0.06 10 6 0.00 0.02 0.02 0.00 0.01 0.05 0.00 0.01 -0.06 11 7 0.00 0.01 -0.10 0.00 -0.10 -0.02 0.00 -0.02 0.02 12 1 0.00 -0.27 -0.16 0.00 0.42 0.28 0.00 -0.19 -0.18 13 1 0.00 0.27 -0.16 0.00 0.42 -0.28 0.00 -0.19 0.18 14 1 0.00 -0.03 0.09 0.00 -0.07 -0.38 0.00 -0.05 -0.54 15 1 0.00 0.49 -0.32 0.00 -0.14 0.14 0.00 0.26 -0.19 16 1 0.00 -0.49 -0.32 0.00 -0.14 -0.14 0.00 0.26 0.19 28 29 30 A1 A1 B2 Frequencies -- 1318.6080 1374.7013 1414.7886 Red. masses -- 2.8011 5.6805 1.6946 Frc consts -- 2.8695 6.3249 1.9985 IR Inten -- 0.9168 45.7824 2.9770 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.08 0.00 0.16 0.08 0.00 0.04 0.01 2 6 0.00 0.05 -0.08 0.00 -0.16 0.08 0.00 0.04 -0.01 3 6 0.00 -0.05 0.10 0.00 -0.04 -0.13 0.00 -0.04 -0.07 4 6 0.00 -0.04 0.03 0.00 0.36 0.08 0.00 0.07 -0.04 5 6 0.00 0.04 0.03 0.00 -0.36 0.08 0.00 0.07 0.04 6 6 0.00 0.05 0.10 0.00 0.04 -0.13 0.00 -0.04 0.07 7 1 0.00 0.06 -0.31 0.00 0.05 -0.43 0.00 -0.04 -0.15 8 7 0.00 -0.08 0.14 0.00 0.00 0.08 0.00 -0.04 -0.10 9 6 0.00 0.06 -0.16 0.00 0.13 -0.09 0.00 0.04 0.00 10 6 0.00 -0.06 -0.16 0.00 -0.13 -0.09 0.00 0.04 0.00 11 7 0.00 0.08 0.14 0.00 0.00 0.08 0.00 -0.04 0.10 12 1 0.00 -0.42 -0.38 0.00 0.20 0.11 0.00 -0.49 -0.31 13 1 0.00 0.42 -0.38 0.00 -0.20 0.11 0.00 -0.49 0.31 14 1 0.00 -0.06 -0.31 0.00 -0.05 -0.43 0.00 -0.04 0.15 15 1 0.00 -0.02 -0.05 0.00 0.18 -0.11 0.00 -0.28 0.18 16 1 0.00 0.02 -0.05 0.00 -0.18 -0.11 0.00 -0.28 -0.18 31 32 33 A1 B2 A1 Frequencies -- 1449.4657 1500.2631 1530.3698 Red. masses -- 2.1518 2.6008 3.0518 Frc consts -- 2.6636 3.4489 4.2112 IR Inten -- 6.6812 6.8260 64.5160 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.08 0.00 0.10 0.11 0.00 0.18 0.01 2 6 0.00 0.01 -0.08 0.00 0.10 -0.11 0.00 -0.18 0.01 3 6 0.00 -0.03 0.16 0.00 -0.08 -0.04 0.00 0.07 0.12 4 6 0.00 -0.01 0.01 0.00 0.02 0.19 0.00 0.01 -0.12 5 6 0.00 0.01 0.01 0.00 0.02 -0.19 0.00 -0.01 -0.12 6 6 0.00 0.03 0.16 0.00 -0.08 0.04 0.00 -0.07 0.12 7 1 0.00 0.04 -0.38 0.00 -0.10 -0.17 0.00 -0.07 -0.39 8 7 0.00 -0.03 -0.09 0.00 0.03 0.04 0.00 0.07 0.02 9 6 0.00 0.10 0.03 0.00 -0.04 0.07 0.00 -0.14 0.05 10 6 0.00 -0.10 0.03 0.00 -0.04 -0.07 0.00 0.14 0.05 11 7 0.00 0.03 -0.09 0.00 0.03 -0.04 0.00 -0.07 0.02 12 1 0.00 0.41 0.34 0.00 0.30 0.12 0.00 -0.23 -0.18 13 1 0.00 -0.41 0.34 0.00 0.30 -0.12 0.00 0.23 -0.18 14 1 0.00 -0.04 -0.38 0.00 -0.10 0.17 0.00 0.07 -0.39 15 1 0.00 0.09 -0.14 0.00 -0.49 0.21 0.00 0.30 -0.27 16 1 0.00 -0.09 -0.14 0.00 -0.49 -0.21 0.00 -0.30 -0.27 34 35 36 A1 B2 B2 Frequencies -- 1599.4932 1600.0651 1648.8852 Red. masses -- 6.6408 6.2336 5.5184 Frc consts -- 10.0100 9.4029 8.8399 IR Inten -- 4.0428 0.4192 0.0595 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.25 0.11 0.00 0.00 -0.01 0.00 0.12 0.23 2 6 0.00 -0.25 0.11 0.00 0.00 0.01 0.00 0.12 -0.23 3 6 0.00 0.15 -0.09 0.00 -0.01 -0.05 0.00 -0.06 0.31 4 6 0.00 -0.28 -0.01 0.00 -0.02 0.15 0.00 -0.02 -0.16 5 6 0.00 0.28 -0.01 0.00 -0.02 -0.15 0.00 -0.02 0.16 6 6 0.00 -0.15 -0.09 0.00 -0.01 0.05 0.00 -0.06 -0.31 7 1 0.00 -0.17 0.15 0.00 -0.01 -0.09 0.00 -0.08 0.37 8 7 0.00 -0.12 0.06 0.00 -0.09 0.27 0.00 -0.02 0.03 9 6 0.00 0.21 -0.09 0.00 0.18 -0.29 0.00 0.03 -0.07 10 6 0.00 -0.21 -0.09 0.00 0.18 0.29 0.00 0.03 0.07 11 7 0.00 0.12 0.06 0.00 -0.09 -0.27 0.00 -0.02 -0.03 12 1 0.00 0.25 0.20 0.00 -0.51 -0.11 0.00 -0.13 -0.01 13 1 0.00 -0.25 0.20 0.00 -0.51 0.11 0.00 -0.13 0.01 14 1 0.00 0.17 0.15 0.00 -0.01 0.09 0.00 -0.08 -0.37 15 1 0.00 0.26 -0.17 0.00 -0.01 0.02 0.00 -0.37 0.01 16 1 0.00 -0.26 -0.17 0.00 -0.01 -0.02 0.00 -0.37 -0.01 37 38 39 B2 A1 B2 Frequencies -- 3151.3186 3165.5999 3173.7285 Red. masses -- 1.0885 1.0950 1.0866 Frc consts -- 6.3690 6.4651 6.4487 IR Inten -- 3.1175 56.6579 0.1304 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 7 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.36 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.03 0.05 0.00 -0.03 -0.05 0.00 0.00 0.00 10 6 0.00 0.03 -0.05 0.00 0.03 -0.05 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.35 0.61 0.00 -0.36 0.61 0.00 0.00 0.00 13 1 0.00 -0.35 -0.61 0.00 0.36 0.61 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.36 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 -0.53 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.53 40 41 42 A1 B2 A1 Frequencies -- 3181.1516 3189.3299 3196.6432 Red. masses -- 1.0886 1.0943 1.0974 Frc consts -- 6.4905 6.5579 6.6070 IR Inten -- 2.7660 22.2837 19.6326 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 0.00 -0.01 0.03 0.00 0.02 -0.04 2 6 0.00 -0.02 -0.03 0.00 -0.01 -0.03 0.00 -0.02 -0.04 3 6 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 1 0.00 0.57 0.01 0.00 0.60 0.01 0.00 -0.42 -0.01 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 0.00 -0.57 0.01 0.00 0.60 -0.01 0.00 0.42 -0.01 15 1 0.00 0.21 0.36 0.00 0.17 0.32 0.00 0.28 0.49 16 1 0.00 -0.21 0.36 0.00 0.17 -0.32 0.00 -0.28 0.49 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 130.05310 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 565.354509 1376.844684 1942.199194 X 0.000000 0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15320 0.06291 0.04460 Rotational constants (GHZ): 3.19223 1.31078 0.92923 Zero-point vibrational energy 323405.9 (Joules/Mol) 77.29586 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 245.15 262.45 576.72 592.48 686.94 (Kelvin) 719.80 771.48 781.66 892.22 938.28 1105.62 1105.75 1171.34 1221.81 1274.22 1287.51 1391.71 1413.44 1431.59 1451.55 1479.95 1506.97 1654.01 1668.15 1770.38 1776.62 1863.51 1897.18 1977.89 2035.56 2085.46 2158.54 2201.86 2301.31 2302.13 2372.38 4534.04 4554.59 4566.28 4576.96 4588.73 4599.25 Zero-point correction= 0.123179 (Hartree/Particle) Thermal correction to Energy= 0.129733 Thermal correction to Enthalpy= 0.130677 Thermal correction to Gibbs Free Energy= 0.092746 Sum of electronic and zero-point Energies= -417.964399 Sum of electronic and thermal Energies= -417.957845 Sum of electronic and thermal Enthalpies= -417.956901 Sum of electronic and thermal Free Energies= -417.994832 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 81.409 27.006 79.834 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.501 Rotational 0.889 2.981 27.427 Vibrational 79.631 21.044 11.905 Vibration 1 0.625 1.879 2.431 Vibration 2 0.630 1.864 2.304 Vibration 3 0.767 1.468 0.960 Vibration 4 0.776 1.445 0.920 Vibration 5 0.834 1.300 0.717 Vibration 6 0.856 1.249 0.657 Vibration 7 0.891 1.170 0.573 Vibration 8 0.898 1.154 0.558 Vibration 9 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.218836D-42 -42.659881 -98.228006 Total V=0 0.996124D+14 13.998313 32.232308 Vib (Bot) 0.170576D-55 -55.768083 -128.410757 Vib (Bot) 1 0.118258D+01 0.072831 0.167700 Vib (Bot) 2 0.110018D+01 0.041462 0.095470 Vib (Bot) 3 0.444385D+00 -0.352241 -0.811064 Vib (Bot) 4 0.429063D+00 -0.367479 -0.846151 Vib (Bot) 5 0.351058D+00 -0.454621 -1.046804 Vib (Bot) 6 0.328432D+00 -0.483555 -1.113426 Vib (Bot) 7 0.296530D+00 -0.527931 -1.215606 Vib (Bot) 8 0.290717D+00 -0.536529 -1.235404 Vib (Bot) 9 0.235794D+00 -0.627467 -1.444797 Vib (V=0) 0.776445D+01 0.890111 2.049556 Vib (V=0) 1 0.178394D+01 0.251380 0.578824 Vib (V=0) 2 0.170846D+01 0.232606 0.535595 Vib (V=0) 3 0.116894D+01 0.067791 0.156096 Vib (V=0) 4 0.115886D+01 0.064031 0.147436 Vib (V=0) 5 0.111094D+01 0.045689 0.105202 Vib (V=0) 6 0.109822D+01 0.040689 0.093691 Vib (V=0) 7 0.108132D+01 0.033953 0.078180 Vib (V=0) 8 0.107837D+01 0.032769 0.075454 Vib (V=0) 9 0.105281D+01 0.022350 0.051463 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.582957D+08 7.765636 17.881038 Rotational 0.220073D+06 5.342566 12.301713 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085081 0.000000000 0.000105668 2 6 -0.000085081 0.000000000 -0.000105668 3 6 0.000241360 0.000000000 -0.000002684 4 6 -0.000112599 0.000000000 0.000026465 5 6 -0.000112599 0.000000000 -0.000026465 6 6 0.000241360 0.000000000 0.000002684 7 1 -0.000057783 0.000000000 0.000018713 8 7 0.000100364 0.000000000 -0.000009724 9 6 -0.000110903 0.000000000 -0.000022468 10 6 -0.000110903 0.000000000 0.000022468 11 7 0.000100364 0.000000000 0.000009724 12 1 0.000026489 0.000000000 0.000021046 13 1 0.000026489 0.000000000 -0.000021046 14 1 -0.000057783 0.000000000 -0.000018713 15 1 -0.000001847 0.000000000 0.000015887 16 1 -0.000001847 0.000000000 -0.000015887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241360 RMS 0.000070151 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000100689 RMS 0.000031447 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.01265 0.01688 0.01712 0.01983 0.02244 Eigenvalues --- 0.02449 0.02474 0.02568 0.02716 0.02950 Eigenvalues --- 0.02993 0.03721 0.04061 0.10716 0.10812 Eigenvalues --- 0.11988 0.12259 0.12416 0.13269 0.18895 Eigenvalues --- 0.19023 0.20031 0.21664 0.22069 0.23534 Eigenvalues --- 0.23638 0.26742 0.34922 0.34963 0.35375 Eigenvalues --- 0.35627 0.35880 0.35927 0.36658 0.38144 Eigenvalues --- 0.40322 0.41995 0.43822 0.47816 0.50213 Eigenvalues --- 0.54726 0.58558 Angle between quadratic step and forces= 26.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016291 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.92D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67407 -0.00008 0.00000 -0.00037 -0.00037 2.67370 R2 2.59242 0.00008 0.00000 0.00034 0.00034 2.59276 R3 2.04673 0.00001 0.00000 0.00002 0.00002 2.04676 R4 2.59242 0.00008 0.00000 0.00034 0.00034 2.59276 R5 2.04673 0.00001 0.00000 0.00002 0.00002 2.04676 R6 2.67306 -0.00010 0.00000 -0.00045 -0.00045 2.67261 R7 2.04688 -0.00002 0.00000 -0.00006 -0.00006 2.04682 R8 2.69506 0.00002 0.00000 0.00009 0.00009 2.69515 R9 2.57531 0.00003 0.00000 0.00025 0.00025 2.57556 R10 2.67306 -0.00010 0.00000 -0.00045 -0.00045 2.67261 R11 2.57531 0.00003 0.00000 0.00025 0.00025 2.57556 R12 2.04688 -0.00002 0.00000 -0.00006 -0.00006 2.04682 R13 2.47833 -0.00008 0.00000 -0.00026 -0.00026 2.47807 R14 2.67937 0.00003 0.00000 0.00020 0.00020 2.67957 R15 2.05118 0.00003 0.00000 0.00011 0.00011 2.05129 R16 2.47833 -0.00008 0.00000 -0.00026 -0.00026 2.47807 R17 2.05118 0.00003 0.00000 0.00011 0.00011 2.05129 A1 2.10582 -0.00002 0.00000 -0.00008 -0.00008 2.10574 A2 2.08321 0.00002 0.00000 0.00025 0.00025 2.08346 A3 2.09416 -0.00001 0.00000 -0.00018 -0.00018 2.09398 A4 2.10582 -0.00002 0.00000 -0.00008 -0.00008 2.10574 A5 2.08321 0.00002 0.00000 0.00025 0.00025 2.08346 A6 2.09416 -0.00001 0.00000 -0.00018 -0.00018 2.09398 A7 2.09385 0.00001 0.00000 0.00008 0.00008 2.09392 A8 2.12309 -0.00007 0.00000 -0.00063 -0.00063 2.12247 A9 2.06625 0.00005 0.00000 0.00055 0.00055 2.06679 A10 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A11 2.09079 -0.00001 0.00000 0.00000 0.00000 2.09079 A12 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A13 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A14 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A15 2.09079 -0.00001 0.00000 0.00000 0.00000 2.09079 A16 2.09385 0.00001 0.00000 0.00008 0.00008 2.09392 A17 2.12309 -0.00007 0.00000 -0.00063 -0.00063 2.12247 A18 2.06625 0.00005 0.00000 0.00055 0.00055 2.06679 A19 2.03818 -0.00003 0.00000 -0.00010 -0.00010 2.03807 A20 2.13614 0.00003 0.00000 0.00010 0.00010 2.13624 A21 2.05657 -0.00002 0.00000 -0.00001 -0.00001 2.05656 A22 2.09048 -0.00001 0.00000 -0.00009 -0.00009 2.09039 A23 2.13614 0.00003 0.00000 0.00010 0.00010 2.13624 A24 2.09048 -0.00001 0.00000 -0.00009 -0.00009 2.09039 A25 2.05657 -0.00002 0.00000 -0.00001 -0.00001 2.05656 A26 2.03818 -0.00003 0.00000 -0.00010 -0.00010 2.03807 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 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 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000736 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-2.079586D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4151 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3718 -DE/DX = 0.0001 ! ! R3 R(1,16) 1.0831 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3718 -DE/DX = 0.0001 ! ! R5 R(2,15) 1.0831 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4145 -DE/DX = -0.0001 ! ! R7 R(3,14) 1.0832 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4262 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3628 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4145 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.3628 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0832 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3115 -DE/DX = -0.0001 ! ! R14 R(9,10) 1.4179 -DE/DX = 0.0 ! ! R15 R(9,13) 1.0854 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3115 -DE/DX = -0.0001 ! ! R17 R(10,12) 1.0854 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6546 -DE/DX = 0.0 ! ! A2 A(2,1,16) 119.359 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.9865 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6546 -DE/DX = 0.0 ! ! A5 A(1,2,15) 119.359 -DE/DX = 0.0 ! ! A6 A(3,2,15) 119.9865 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9686 -DE/DX = 0.0 ! ! A8 A(2,3,14) 121.6442 -DE/DX = -0.0001 ! ! A9 A(4,3,14) 118.3872 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 119.3769 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.7937 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.8294 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.3769 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.8294 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.7937 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9686 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.6442 -DE/DX = -0.0001 ! ! A18 A(5,6,7) 118.3872 -DE/DX = 0.0001 ! ! A19 A(5,8,9) 116.7789 -DE/DX = 0.0 ! ! A20 A(8,9,10) 122.3917 -DE/DX = 0.0 ! ! A21 A(8,9,13) 117.8325 -DE/DX = 0.0 ! ! A22 A(10,9,13) 119.7757 -DE/DX = 0.0 ! ! A23 A(9,10,11) 122.3917 -DE/DX = 0.0 ! ! A24 A(9,10,12) 119.7757 -DE/DX = 0.0 ! ! A25 A(11,10,12) 117.8325 -DE/DX = 0.0 ! ! A26 A(4,11,10) 116.7789 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 180.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 180.0 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(14,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,11,10) 180.0 -DE/DX = 0.0 ! ! D22 D(5,4,11,10) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D25 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D26 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D27 D(4,5,8,9) 0.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 0.0 -DE/DX = 0.0 ! ! D30 D(5,8,9,13) 180.0 -DE/DX = 0.0 ! ! D31 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! ! D32 D(8,9,10,12) 180.0 -DE/DX = 0.0 ! ! D33 D(13,9,10,11) 180.0 -DE/DX = 0.0 ! ! D34 D(13,9,10,12) 0.0 -DE/DX = 0.0 ! ! D35 D(9,10,11,4) 0.0 -DE/DX = 0.0 ! ! D36 D(12,10,11,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-311+G(2d,p)\C8H6N2\CESCHWARZ\02-Aug -2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C8H6N2 342 diimine in MeOH\\0,1\C,-0.0017626375,0.,-0.00 00656764\C,-0.0017626363,0.,1.4149896785\C,1.1783787313,0.,2.114440899 \C,2.411008414,0.,1.4205450394\C,2.4110084128,0.,-0.0056210415\C,1.178 3787288,0.,-0.699516899\H,1.197086768,0.,-1.7825149794\N,3.5812374291, 0.,-0.7040316649\C,4.688652298,0.,-0.0014691096\C,4.6886522992,0.,1.41 63931035\N,3.5812374315,0.,2.1189556607\H,5.6307860001,0.,1.9554282921 \H,5.6307859979,0.,-0.5405042998\H,1.1970867723,0.,3.1974389794\H,-0.9 457420015,0.,1.9460044102\H,-0.9457420036,0.,-0.5310804065\\Version=EM 64L-G09RevD.01\State=1-A1\HF=-418.0875776\RMSD=1.717e-09\RMSF=7.015e-0 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MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950 Job cpu time: 0 days 0 hours 34 minutes 16.0 seconds. File lengths (MBytes): RWF= 133 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 2 15:41:57 2019.