Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402050/Gau-2795.inp" -scrdir="/scratch/webmo-13362/402050/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2796. 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; -------------------------- C4H6N2 342 diimine in MeOH -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 N 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 4 B7 3 A6 2 D5 0 H 2 B8 1 A7 6 D6 0 H 2 B9 1 A8 6 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.52252 B2 1.46902 B3 1.2708 B4 1.48439 B5 1.2708 B6 1.09053 B7 1.09053 B8 1.09803 B9 1.09143 B10 1.09803 B11 1.09143 A1 113.03377 A2 115.0008 A3 123.18428 A4 123.18428 A5 118.31646 A6 118.4914 A7 110.71852 A8 110.79231 A9 110.71852 A10 110.79231 D1 31.93504 D2 -0.20063 D3 -18.36516 D4 162.67148 D5 178.76102 D6 71.35208 D7 -170.55286 D8 71.35208 D9 -170.55286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5225 estimate D2E/DX2 ! ! R2 R(1,6) 1.469 estimate D2E/DX2 ! ! R3 R(1,11) 1.098 estimate D2E/DX2 ! ! R4 R(1,12) 1.0914 estimate D2E/DX2 ! ! R5 R(2,3) 1.469 estimate D2E/DX2 ! ! R6 R(2,9) 1.098 estimate D2E/DX2 ! ! R7 R(2,10) 1.0914 estimate D2E/DX2 ! ! R8 R(3,4) 1.2708 estimate D2E/DX2 ! ! R9 R(4,5) 1.4844 estimate D2E/DX2 ! ! R10 R(4,8) 1.0905 estimate D2E/DX2 ! ! R11 R(5,6) 1.2708 estimate D2E/DX2 ! ! R12 R(5,7) 1.0905 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.0338 estimate D2E/DX2 ! ! A2 A(2,1,11) 110.7185 estimate D2E/DX2 ! ! A3 A(2,1,12) 110.7923 estimate D2E/DX2 ! ! A4 A(6,1,11) 107.0284 estimate D2E/DX2 ! ! A5 A(6,1,12) 108.3567 estimate D2E/DX2 ! ! A6 A(11,1,12) 106.6311 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.0338 estimate D2E/DX2 ! ! A8 A(1,2,9) 110.7185 estimate D2E/DX2 ! ! A9 A(1,2,10) 110.7923 estimate D2E/DX2 ! ! A10 A(3,2,9) 107.0284 estimate D2E/DX2 ! ! A11 A(3,2,10) 108.3567 estimate D2E/DX2 ! ! A12 A(9,2,10) 106.6311 estimate D2E/DX2 ! ! A13 A(2,3,4) 115.0008 estimate D2E/DX2 ! ! A14 A(3,4,5) 123.1843 estimate D2E/DX2 ! ! A15 A(3,4,8) 118.4914 estimate D2E/DX2 ! ! A16 A(5,4,8) 118.3165 estimate D2E/DX2 ! ! A17 A(4,5,6) 123.1843 estimate D2E/DX2 ! ! A18 A(4,5,7) 118.3165 estimate D2E/DX2 ! ! A19 A(6,5,7) 118.4914 estimate D2E/DX2 ! ! A20 A(1,6,5) 115.0008 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -48.7163 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 71.3521 estimate D2E/DX2 ! ! D3 D(6,1,2,10) -170.5529 estimate D2E/DX2 ! ! D4 D(11,1,2,3) 71.3521 estimate D2E/DX2 ! ! D5 D(11,1,2,9) -168.5795 estimate D2E/DX2 ! ! D6 D(11,1,2,10) -50.4845 estimate D2E/DX2 ! ! D7 D(12,1,2,3) -170.5529 estimate D2E/DX2 ! ! D8 D(12,1,2,9) -50.4845 estimate D2E/DX2 ! ! D9 D(12,1,2,10) 67.6106 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 31.935 estimate D2E/DX2 ! ! D11 D(11,1,6,5) -90.2239 estimate D2E/DX2 ! ! D12 D(12,1,6,5) 155.1303 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 31.935 estimate D2E/DX2 ! ! D14 D(9,2,3,4) -90.2239 estimate D2E/DX2 ! ! D15 D(10,2,3,4) 155.1303 estimate D2E/DX2 ! ! D16 D(2,3,4,5) -0.2006 estimate D2E/DX2 ! ! D17 D(2,3,4,8) 178.761 estimate D2E/DX2 ! ! D18 D(3,4,5,6) -18.3652 estimate D2E/DX2 ! ! D19 D(3,4,5,7) 162.6715 estimate D2E/DX2 ! ! D20 D(8,4,5,6) 162.6715 estimate D2E/DX2 ! ! D21 D(8,4,5,7) -16.2919 estimate D2E/DX2 ! ! D22 D(4,5,6,1) -0.2006 estimate D2E/DX2 ! ! D23 D(7,5,6,1) 178.761 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 65 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 1.522523 3 7 0 1.351904 0.000000 2.097312 4 6 0 2.228599 0.609215 1.407970 5 6 0 1.928198 1.272734 0.114553 6 7 0 0.891969 1.015891 -0.574790 7 1 0 2.640382 2.003899 -0.269431 8 1 0 3.247926 0.661974 1.791953 9 1 0 -0.514571 0.888810 1.910980 10 1 0 -0.538232 -0.866846 1.909961 11 1 0 0.328391 -0.973102 -0.388457 12 1 0 -1.006512 0.167478 -0.387438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522523 0.000000 3 N 2.495268 1.469022 0.000000 4 C 2.705583 2.313206 1.270800 0.000000 5 C 2.313206 2.705583 2.425552 1.484394 0.000000 6 N 1.469022 2.495268 2.895463 2.425552 1.270800 7 H 3.325632 3.768067 3.358164 2.219996 1.090529 8 H 3.768067 3.325632 2.031343 1.090529 2.219996 9 H 2.169473 1.098028 2.075676 2.802887 3.056414 10 H 2.165425 1.091432 2.087855 3.175863 3.726200 11 H 1.098028 2.169473 2.858943 3.056414 2.802887 12 H 1.091432 2.165425 3.429892 3.726200 3.175863 6 7 8 9 10 6 N 0.000000 7 H 2.031343 0.000000 8 H 3.358164 2.533610 0.000000 9 H 2.858943 3.993914 3.771207 0.000000 10 H 3.429892 4.805675 4.084876 1.755816 0.000000 11 H 2.075676 3.771207 3.993914 3.076478 2.458669 12 H 2.087855 4.084876 4.805675 2.458669 2.562646 11 12 11 H 0.000000 12 H 1.755816 0.000000 Stoichiometry C4H6N2 Framework group C2[X(C4H6N2)] Deg. of freedom 16 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726183 -0.228423 -1.117803 2 6 0 -0.726183 0.228423 -1.117803 3 7 0 -1.441793 -0.130992 0.113761 4 6 0 -0.726183 -0.153345 1.163682 5 6 0 0.726183 0.153345 1.163682 6 7 0 1.441793 0.130992 0.113761 7 1 0 1.204199 0.393318 2.114033 8 1 0 -1.204199 -0.393318 2.114033 9 1 0 -0.790104 1.319816 -1.219989 10 1 0 -1.266110 -0.196859 -1.965646 11 1 0 0.790104 -1.319816 -1.219989 12 1 0 1.266110 0.196859 -1.965646 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7003234 5.2025207 2.9100795 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted cartesian basis functions of B symmetry. There are 99 symmetry adapted basis functions of A symmetry. There are 99 symmetry adapted basis functions of B symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 224.3858617187 Hartrees. NAtoms= 12 NActive= 12 NUniq= 6 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= 12. 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 0.726183 -0.228423 -1.117803 2 C 2 1.9255 1.100 -0.726183 0.228423 -1.117803 3 N 3 1.8300 1.100 -1.441793 -0.130992 0.113761 4 C 4 1.9255 1.100 -0.726183 -0.153345 1.163682 5 C 5 1.9255 1.100 0.726183 0.153345 1.163682 6 N 6 1.8300 1.100 1.441793 0.130992 0.113761 7 H 7 1.4430 1.100 1.204199 0.393318 2.114033 8 H 8 1.4430 1.100 -1.204199 -0.393318 2.114033 9 H 9 1.4430 1.100 -0.790104 1.319816 -1.219989 10 H 10 1.4430 1.100 -1.266110 -0.196859 -1.965646 11 H 11 1.4430 1.100 0.790104 -1.319816 -1.219989 12 H 12 1.4430 1.100 1.266110 0.196859 -1.965646 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.06D-05 NBF= 99 99 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 99 99 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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) The electronic state of the initial guess is 1-A. 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= 3525168. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 76. Iteration 1 A*A^-1 deviation from orthogonality is 5.89D-15 for 1035 234. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 67. Iteration 1 A^-1*A deviation from orthogonality is 4.21D-12 for 846 843. Error on total polarization charges = 0.01292 SCF Done: E(RB3LYP) = -265.580926496 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.32995 -14.32993 -10.22569 -10.22538 -10.20360 Alpha occ. eigenvalues -- -10.20336 -0.97338 -0.91090 -0.77620 -0.66715 Alpha occ. eigenvalues -- -0.65194 -0.52087 -0.52033 -0.48614 -0.48255 Alpha occ. eigenvalues -- -0.41148 -0.40483 -0.39089 -0.36229 -0.32074 Alpha occ. eigenvalues -- -0.29025 -0.24911 Alpha virt. eigenvalues -- -0.08019 0.00457 0.02636 0.03023 0.03436 Alpha virt. eigenvalues -- 0.03789 0.05362 0.05563 0.06998 0.07502 Alpha virt. eigenvalues -- 0.07566 0.09755 0.10104 0.11172 0.12022 Alpha virt. eigenvalues -- 0.13596 0.13818 0.14021 0.17558 0.18019 Alpha virt. eigenvalues -- 0.18212 0.19601 0.20664 0.20971 0.21661 Alpha virt. eigenvalues -- 0.22540 0.23501 0.23542 0.25439 0.25768 Alpha virt. eigenvalues -- 0.26601 0.26854 0.28044 0.28985 0.30288 Alpha virt. eigenvalues -- 0.31925 0.37425 0.41938 0.45382 0.46321 Alpha virt. eigenvalues -- 0.48011 0.49826 0.50914 0.52463 0.53957 Alpha virt. eigenvalues -- 0.57438 0.57850 0.58185 0.60222 0.63113 Alpha virt. eigenvalues -- 0.65365 0.65658 0.66575 0.67363 0.67774 Alpha virt. eigenvalues -- 0.70033 0.71110 0.74883 0.77315 0.77557 Alpha virt. eigenvalues -- 0.79384 0.81909 0.83863 0.84002 0.85410 Alpha virt. eigenvalues -- 0.88212 0.89820 0.90446 0.93193 0.93385 Alpha virt. eigenvalues -- 0.96176 1.03883 1.05610 1.05989 1.12231 Alpha virt. eigenvalues -- 1.20250 1.21217 1.22083 1.25986 1.26820 Alpha virt. eigenvalues -- 1.28444 1.28577 1.34461 1.35079 1.37718 Alpha virt. eigenvalues -- 1.38196 1.39996 1.43878 1.49531 1.50003 Alpha virt. eigenvalues -- 1.57185 1.64491 1.70021 1.73370 1.75095 Alpha virt. eigenvalues -- 1.76066 1.78485 1.83583 1.83797 1.90490 Alpha virt. eigenvalues -- 1.97843 2.02583 2.04231 2.04575 2.15141 Alpha virt. eigenvalues -- 2.20278 2.22571 2.26620 2.33627 2.36331 Alpha virt. eigenvalues -- 2.37618 2.41919 2.42587 2.51824 2.58753 Alpha virt. eigenvalues -- 2.68614 2.69411 2.70973 2.77934 2.78953 Alpha virt. eigenvalues -- 2.79599 2.80010 2.87235 2.92009 3.04191 Alpha virt. eigenvalues -- 3.13717 3.16976 3.26303 3.27331 3.30247 Alpha virt. eigenvalues -- 3.32941 3.33347 3.38143 3.43724 3.44617 Alpha virt. eigenvalues -- 3.44831 3.46963 3.51753 3.51849 3.53649 Alpha virt. eigenvalues -- 3.54374 3.55984 3.60073 3.60690 3.69928 Alpha virt. eigenvalues -- 3.71094 3.72234 3.82001 3.87241 3.92762 Alpha virt. eigenvalues -- 3.95490 3.97826 4.22159 4.27137 4.33945 Alpha virt. eigenvalues -- 4.34929 4.45523 4.66768 4.96110 4.97425 Alpha virt. eigenvalues -- 5.02251 5.04613 5.07023 5.11762 5.15655 Alpha virt. eigenvalues -- 5.19606 5.33099 5.39252 5.54224 5.67531 Alpha virt. eigenvalues -- 23.90563 23.93044 23.94885 24.08848 35.57345 Alpha virt. eigenvalues -- 35.67331 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.064908 0.149660 0.012442 -0.065857 -0.008838 0.198541 2 C 0.149660 5.064908 0.198541 -0.008838 -0.065857 0.012442 3 N 0.012442 0.198541 6.839273 0.417741 0.010593 -0.018656 4 C -0.065857 -0.008838 0.417741 4.977073 0.237725 0.010593 5 C -0.008838 -0.065857 0.010593 0.237725 4.977073 0.417741 6 N 0.198541 0.012442 -0.018656 0.010593 0.417741 6.839273 7 H 0.017001 -0.004333 0.002216 -0.061832 0.441038 -0.079260 8 H -0.004333 0.017001 -0.079260 0.441038 -0.061832 0.002216 9 H -0.044035 0.432480 -0.031069 -0.025787 0.010928 0.002838 10 H -0.038860 0.429506 -0.065483 0.008032 0.000652 0.004490 11 H 0.432480 -0.044035 0.002838 0.010928 -0.025787 -0.031069 12 H 0.429506 -0.038860 0.004490 0.000652 0.008032 -0.065483 7 8 9 10 11 12 1 C 0.017001 -0.004333 -0.044035 -0.038860 0.432480 0.429506 2 C -0.004333 0.017001 0.432480 0.429506 -0.044035 -0.038860 3 N 0.002216 -0.079260 -0.031069 -0.065483 0.002838 0.004490 4 C -0.061832 0.441038 -0.025787 0.008032 0.010928 0.000652 5 C 0.441038 -0.061832 0.010928 0.000652 -0.025787 0.008032 6 N -0.079260 0.002216 0.002838 0.004490 -0.031069 -0.065483 7 H 0.559675 0.003853 -0.000094 0.000166 -0.000557 0.000195 8 H 0.003853 0.559675 -0.000557 0.000195 -0.000094 0.000166 9 H -0.000094 -0.000557 0.563308 -0.036739 0.007931 -0.008750 10 H 0.000166 0.000195 -0.036739 0.578341 -0.008750 0.002172 11 H -0.000557 -0.000094 0.007931 -0.008750 0.563308 -0.036739 12 H 0.000195 0.000166 -0.008750 0.002172 -0.036739 0.578341 Mulliken charges: 1 1 C -0.142616 2 C -0.142616 3 N -0.293668 4 C 0.058532 5 C 0.058532 6 N -0.293668 7 H 0.121931 8 H 0.121931 9 H 0.129543 10 H 0.126277 11 H 0.129543 12 H 0.126277 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.113204 2 C 0.113204 3 N -0.293668 4 C 0.180464 5 C 0.180464 6 N -0.293668 Electronic spatial extent (au): = 457.8563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1386 Tot= 0.1386 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.4922 YY= -35.8680 ZZ= -28.1732 XY= -1.3598 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.6477 YY= 0.9765 ZZ= 8.6713 XY= -1.3598 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.1792 XYY= 0.0000 XXY= 0.0000 XXZ= -1.3437 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.7987 XYZ= 1.2073 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -348.2805 YYYY= -60.2365 ZZZZ= -252.8210 XXXY= -8.7856 XXXZ= 0.0000 YYYX= -7.0520 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -60.8414 XXZZ= -82.5600 YYZZ= -56.0806 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.0333 N-N= 2.243858617187D+02 E-N=-1.066539796192D+03 KE= 2.644761902666D+02 Symmetry A KE= 1.350854562900D+02 Symmetry B KE= 1.293907339765D+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 -0.001151919 -0.001597277 -0.000061352 2 6 -0.001960300 0.000188251 0.000061352 3 7 -0.000593097 -0.000382293 0.000416123 4 6 0.002784236 0.000492853 -0.000056805 5 6 0.002207360 0.001767042 0.000056805 6 7 -0.000678593 -0.000193452 -0.000416123 7 1 0.000036177 -0.000657833 0.001026914 8 1 -0.000470461 0.000461215 -0.001026914 9 1 0.000014049 -0.000237456 -0.000105350 10 1 -0.000126654 0.000255418 -0.000814049 11 1 -0.000169167 0.000167228 0.000105350 12 1 0.000108369 -0.000263696 0.000814049 ------------------------------------------------------------------- Cartesian Forces: Max 0.002784236 RMS 0.000908338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002219062 RMS 0.000720425 Search for a local minimum. Step number 1 out of a maximum of 65 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 --- 0.00776 0.01383 0.01582 0.01863 0.02351 Eigenvalues --- 0.04488 0.04740 0.05750 0.06206 0.11048 Eigenvalues --- 0.11692 0.11724 0.13172 0.15998 0.15999 Eigenvalues --- 0.21115 0.22081 0.22393 0.29038 0.32804 Eigenvalues --- 0.33901 0.33901 0.34648 0.34648 0.34752 Eigenvalues --- 0.34752 0.34938 0.35357 0.72699 0.73634 RFO step: Lambda=-9.83803472D-05 EMin= 7.76038898D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00468426 RMS(Int)= 0.00000913 Iteration 2 RMS(Cart)= 0.00000830 RMS(Int)= 0.00000434 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000434 ClnCor: largest displacement from symmetrization is 3.66D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87715 -0.00079 0.00000 -0.00290 -0.00290 2.87425 R2 2.77605 0.00167 0.00000 0.00464 0.00464 2.78069 R3 2.07497 -0.00023 0.00000 -0.00069 -0.00069 2.07429 R4 2.06251 -0.00043 0.00000 -0.00124 -0.00124 2.06126 R5 2.77605 0.00167 0.00000 0.00464 0.00464 2.78069 R6 2.07497 -0.00023 0.00000 -0.00069 -0.00069 2.07429 R7 2.06251 -0.00043 0.00000 -0.00124 -0.00124 2.06126 R8 2.40146 0.00222 0.00000 0.00296 0.00296 2.40443 R9 2.80510 -0.00072 0.00000 -0.00199 -0.00200 2.80310 R10 2.06080 -0.00078 0.00000 -0.00224 -0.00224 2.05856 R11 2.40146 0.00222 0.00000 0.00296 0.00296 2.40443 R12 2.06080 -0.00078 0.00000 -0.00224 -0.00224 2.05856 A1 1.97281 -0.00040 0.00000 -0.00229 -0.00229 1.97052 A2 1.93240 0.00025 0.00000 0.00106 0.00106 1.93346 A3 1.93369 -0.00072 0.00000 -0.00579 -0.00579 1.92790 A4 1.86800 0.00011 0.00000 0.00203 0.00203 1.87003 A5 1.89118 0.00073 0.00000 0.00481 0.00480 1.89598 A6 1.86106 0.00011 0.00000 0.00068 0.00068 1.86174 A7 1.97281 -0.00040 0.00000 -0.00229 -0.00229 1.97052 A8 1.93240 0.00025 0.00000 0.00106 0.00106 1.93346 A9 1.93369 -0.00072 0.00000 -0.00579 -0.00579 1.92790 A10 1.86800 0.00011 0.00000 0.00203 0.00203 1.87003 A11 1.89118 0.00073 0.00000 0.00481 0.00480 1.89598 A12 1.86106 0.00011 0.00000 0.00068 0.00068 1.86174 A13 2.00714 0.00096 0.00000 0.00418 0.00418 2.01132 A14 2.14997 -0.00068 0.00000 -0.00271 -0.00271 2.14726 A15 2.06807 0.00131 0.00000 0.00737 0.00737 2.07543 A16 2.06501 -0.00063 0.00000 -0.00471 -0.00471 2.06030 A17 2.14997 -0.00068 0.00000 -0.00271 -0.00271 2.14726 A18 2.06501 -0.00063 0.00000 -0.00471 -0.00471 2.06030 A19 2.06807 0.00131 0.00000 0.00737 0.00737 2.07543 A20 2.00714 0.00096 0.00000 0.00418 0.00418 2.01132 D1 -0.85026 0.00011 0.00000 0.00042 0.00042 -0.84984 D2 1.24533 0.00014 0.00000 0.00221 0.00221 1.24754 D3 -2.97671 -0.00002 0.00000 0.00007 0.00007 -2.97664 D4 1.24533 0.00014 0.00000 0.00221 0.00221 1.24754 D5 -2.94227 0.00018 0.00000 0.00400 0.00400 -2.93827 D6 -0.88112 0.00001 0.00000 0.00186 0.00186 -0.87926 D7 -2.97671 -0.00002 0.00000 0.00007 0.00007 -2.97664 D8 -0.88112 0.00001 0.00000 0.00186 0.00186 -0.87926 D9 1.18003 -0.00016 0.00000 -0.00027 -0.00028 1.17975 D10 0.55737 0.00035 0.00000 0.00064 0.00064 0.55801 D11 -1.57470 0.00022 0.00000 -0.00066 -0.00065 -1.57536 D12 2.70753 -0.00031 0.00000 -0.00483 -0.00484 2.70269 D13 0.55737 0.00035 0.00000 0.00064 0.00064 0.55801 D14 -1.57470 0.00022 0.00000 -0.00066 -0.00065 -1.57536 D15 2.70753 -0.00031 0.00000 -0.00483 -0.00484 2.70269 D16 -0.00350 0.00016 0.00000 0.00286 0.00286 -0.00064 D17 3.11997 0.00006 0.00000 -0.00038 -0.00039 3.11958 D18 -0.32053 -0.00008 0.00000 -0.00416 -0.00415 -0.32468 D19 2.83915 0.00000 0.00000 -0.00105 -0.00105 2.83810 D20 2.83915 0.00000 0.00000 -0.00105 -0.00105 2.83810 D21 -0.28435 0.00008 0.00000 0.00206 0.00205 -0.28229 D22 -0.00350 0.00016 0.00000 0.00286 0.00286 -0.00064 D23 3.11997 0.00006 0.00000 -0.00038 -0.00039 3.11958 Item Value Threshold Converged? Maximum Force 0.002219 0.000450 NO RMS Force 0.000720 0.000300 NO Maximum Displacement 0.011013 0.001800 NO RMS Displacement 0.004682 0.001200 NO Predicted change in Energy=-4.922635D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001501 -0.002279 0.000769 2 6 0 -0.002703 0.000375 1.521754 3 7 0 1.352324 0.001663 2.095465 4 6 0 2.232468 0.610049 1.406892 5 6 0 1.931377 1.275090 0.115631 6 7 0 0.893496 1.015109 -0.572943 7 1 0 2.645976 2.004568 -0.263681 8 1 0 3.252119 0.665735 1.786203 9 1 0 -0.518980 0.888182 1.909216 10 1 0 -0.542208 -0.867097 1.904133 11 1 0 0.325010 -0.975999 -0.386693 12 1 0 -1.009324 0.164656 -0.381610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520988 0.000000 3 N 2.494115 1.471477 0.000000 4 C 2.709750 2.319673 1.272368 0.000000 5 C 2.319673 2.709750 2.424184 1.483338 0.000000 6 N 1.471477 2.494115 2.891020 2.424184 1.272368 7 H 3.332642 3.770950 3.354212 2.215059 1.089342 8 H 3.770950 3.332642 2.036138 1.089342 2.215059 9 H 2.168611 1.097665 2.079033 2.810720 3.061192 10 H 2.159414 1.090774 2.092988 3.182457 3.729119 11 H 1.097665 2.168611 2.858725 3.061192 2.810720 12 H 1.090774 2.159414 3.426346 3.729119 3.182457 6 7 8 9 10 6 N 0.000000 7 H 2.036138 0.000000 8 H 3.354212 2.522282 0.000000 9 H 2.858725 3.998092 3.779656 0.000000 10 H 3.426346 4.807327 4.093946 1.755439 0.000000 11 H 2.079033 3.779656 3.998092 3.075498 2.451900 12 H 2.092988 4.093946 4.807327 2.451900 2.550948 11 12 11 H 0.000000 12 H 1.755439 0.000000 Stoichiometry C4H6N2 Framework group C2[X(C4H6N2)] Deg. of freedom 16 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725247 -0.228840 -1.120756 2 6 0 -0.725247 0.228840 -1.120756 3 7 0 -1.439494 -0.131740 0.114183 4 6 0 -0.725247 -0.155208 1.166904 5 6 0 0.725247 0.155208 1.166904 6 7 0 1.439494 0.131740 0.114183 7 1 0 1.197801 0.394650 2.118758 8 1 0 -1.197801 -0.394650 2.118758 9 1 0 -0.789399 1.319667 -1.224910 10 1 0 -1.259925 -0.198552 -1.970017 11 1 0 0.789399 -1.319667 -1.224910 12 1 0 1.259925 0.198552 -1.970017 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6707508 5.2180362 2.9079108 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted cartesian basis functions of B symmetry. There are 99 symmetry adapted basis functions of A symmetry. There are 99 symmetry adapted basis functions of B symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 224.2696101483 Hartrees. NAtoms= 12 NActive= 12 NUniq= 6 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= 12. 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 0.725247 -0.228840 -1.120756 2 C 2 1.9255 1.100 -0.725247 0.228840 -1.120756 3 N 3 1.8300 1.100 -1.439494 -0.131740 0.114183 4 C 4 1.9255 1.100 -0.725247 -0.155208 1.166904 5 C 5 1.9255 1.100 0.725247 0.155208 1.166904 6 N 6 1.8300 1.100 1.439494 0.131740 0.114183 7 H 7 1.4430 1.100 1.197801 0.394650 2.118758 8 H 8 1.4430 1.100 -1.197801 -0.394650 2.118758 9 H 9 1.4430 1.100 -0.789399 1.319667 -1.224910 10 H 10 1.4430 1.100 -1.259925 -0.198552 -1.970017 11 H 11 1.4430 1.100 0.789399 -1.319667 -1.224910 12 H 12 1.4430 1.100 1.259925 0.198552 -1.970017 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.06D-05 NBF= 99 99 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 99 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/402050/Gau-2796.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000411 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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= 3512172. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 488. Iteration 1 A*A^-1 deviation from orthogonality is 4.36D-15 for 841 111. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 852. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-12 for 921 918. Error on total polarization charges = 0.01294 SCF Done: E(RB3LYP) = -265.580964420 A.U. after 8 cycles NFock= 8 Conv=0.47D-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 0.000288590 -0.000195653 0.000141600 2 6 0.000043384 0.000345951 -0.000141600 3 7 0.000190909 -0.000296500 0.000417714 4 6 -0.000521762 0.000069300 0.000134842 5 6 -0.000292177 -0.000437803 -0.000134842 6 7 -0.000096846 0.000339086 -0.000417714 7 1 -0.000104253 0.000011575 -0.000002396 8 1 -0.000060087 -0.000085979 0.000002396 9 1 0.000187510 -0.000037455 -0.000004964 10 1 0.000189782 -0.000060996 0.000122346 11 1 0.000095571 0.000165617 0.000004964 12 1 0.000079380 0.000182856 -0.000122346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521762 RMS 0.000215765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000603911 RMS 0.000200025 Search for a local minimum. Step number 2 out of a maximum of 65 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= -3.79D-05 DEPred=-4.92D-05 R= 7.70D-01 TightC=F SS= 1.41D+00 RLast= 2.34D-02 DXNew= 5.0454D-01 7.0133D-02 Trust test= 7.70D-01 RLast= 2.34D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00783 0.01384 0.01588 0.01878 0.02357 Eigenvalues --- 0.04506 0.04730 0.05772 0.06269 0.10874 Eigenvalues --- 0.11659 0.11937 0.13158 0.15519 0.15999 Eigenvalues --- 0.21122 0.22390 0.26213 0.29379 0.33394 Eigenvalues --- 0.33647 0.33901 0.34468 0.34648 0.34669 Eigenvalues --- 0.34752 0.34934 0.36067 0.72682 0.74671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.04228254D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81257 0.18743 Iteration 1 RMS(Cart)= 0.00162288 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 ClnCor: largest displacement from symmetrization is 4.94D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87425 0.00022 0.00054 -0.00013 0.00041 2.87466 R2 2.78069 -0.00025 -0.00087 0.00040 -0.00047 2.78022 R3 2.07429 -0.00012 0.00013 -0.00044 -0.00031 2.07398 R4 2.06126 0.00000 0.00023 -0.00030 -0.00006 2.06120 R5 2.78069 -0.00025 -0.00087 0.00040 -0.00047 2.78022 R6 2.07429 -0.00012 0.00013 -0.00044 -0.00031 2.07398 R7 2.06126 0.00000 0.00023 -0.00030 -0.00006 2.06120 R8 2.40443 -0.00032 -0.00056 0.00037 -0.00019 2.40424 R9 2.80310 0.00026 0.00037 0.00029 0.00066 2.80377 R10 2.05856 -0.00006 0.00042 -0.00066 -0.00024 2.05832 R11 2.40443 -0.00032 -0.00056 0.00037 -0.00019 2.40424 R12 2.05856 -0.00006 0.00042 -0.00066 -0.00024 2.05832 A1 1.97052 0.00027 0.00043 -0.00010 0.00033 1.97085 A2 1.93346 -0.00005 -0.00020 0.00073 0.00053 1.93400 A3 1.92790 0.00011 0.00109 -0.00066 0.00043 1.92833 A4 1.87003 -0.00008 -0.00038 -0.00013 -0.00051 1.86952 A5 1.89598 -0.00033 -0.00090 -0.00073 -0.00163 1.89435 A6 1.86174 0.00006 -0.00013 0.00093 0.00080 1.86255 A7 1.97052 0.00027 0.00043 -0.00010 0.00033 1.97085 A8 1.93346 -0.00005 -0.00020 0.00073 0.00053 1.93400 A9 1.92790 0.00011 0.00109 -0.00066 0.00043 1.92833 A10 1.87003 -0.00008 -0.00038 -0.00013 -0.00051 1.86952 A11 1.89598 -0.00033 -0.00090 -0.00073 -0.00163 1.89435 A12 1.86174 0.00006 -0.00013 0.00093 0.00080 1.86255 A13 2.01132 -0.00060 -0.00078 -0.00157 -0.00236 2.00896 A14 2.14726 0.00036 0.00051 0.00060 0.00111 2.14837 A15 2.07543 -0.00025 -0.00138 0.00077 -0.00061 2.07482 A16 2.06030 -0.00011 0.00088 -0.00134 -0.00046 2.05985 A17 2.14726 0.00036 0.00051 0.00060 0.00111 2.14837 A18 2.06030 -0.00011 0.00088 -0.00134 -0.00046 2.05985 A19 2.07543 -0.00025 -0.00138 0.00077 -0.00061 2.07482 A20 2.01132 -0.00060 -0.00078 -0.00157 -0.00236 2.00896 D1 -0.84984 -0.00020 -0.00008 -0.00349 -0.00357 -0.85341 D2 1.24754 -0.00015 -0.00041 -0.00320 -0.00362 1.24393 D3 -2.97664 -0.00004 -0.00001 -0.00200 -0.00201 -2.97865 D4 1.24754 -0.00015 -0.00041 -0.00320 -0.00362 1.24393 D5 -2.93827 -0.00010 -0.00075 -0.00291 -0.00366 -2.94193 D6 -0.87926 0.00001 -0.00035 -0.00171 -0.00206 -0.88132 D7 -2.97664 -0.00004 -0.00001 -0.00200 -0.00201 -2.97865 D8 -0.87926 0.00001 -0.00035 -0.00171 -0.00206 -0.88132 D9 1.17975 0.00011 0.00005 -0.00051 -0.00046 1.17929 D10 0.55801 -0.00007 -0.00012 0.00222 0.00210 0.56011 D11 -1.57536 -0.00012 0.00012 0.00145 0.00157 -1.57379 D12 2.70269 0.00001 0.00091 0.00079 0.00170 2.70439 D13 0.55801 -0.00007 -0.00012 0.00222 0.00210 0.56011 D14 -1.57536 -0.00012 0.00012 0.00145 0.00157 -1.57379 D15 2.70269 0.00001 0.00091 0.00079 0.00170 2.70439 D16 -0.00064 -0.00008 -0.00054 -0.00095 -0.00149 -0.00213 D17 3.11958 0.00001 0.00007 0.00082 0.00089 3.12047 D18 -0.32468 0.00008 0.00078 0.00026 0.00103 -0.32365 D19 2.83810 0.00000 0.00020 -0.00152 -0.00132 2.83678 D20 2.83810 0.00000 0.00020 -0.00152 -0.00132 2.83678 D21 -0.28229 -0.00009 -0.00039 -0.00330 -0.00368 -0.28598 D22 -0.00064 -0.00008 -0.00054 -0.00095 -0.00149 -0.00213 D23 3.11958 0.00001 0.00007 0.00082 0.00089 3.12047 Item Value Threshold Converged? Maximum Force 0.000604 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.004872 0.001800 NO RMS Displacement 0.001623 0.001200 NO Predicted change in Energy=-4.252783D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000700 -0.002500 0.000661 2 6 0 -0.002340 0.001123 1.521862 3 7 0 1.352103 0.000357 2.096320 4 6 0 2.231117 0.609414 1.407082 5 6 0 1.930009 1.274494 0.115440 6 7 0 0.892369 1.015805 -0.573797 7 1 0 2.643972 2.005064 -0.262603 8 1 0 3.251169 0.663903 1.785126 9 1 0 -0.516923 0.889807 1.909101 10 1 0 -0.542051 -0.865815 1.905064 11 1 0 0.327588 -0.975526 -0.386578 12 1 0 -1.008257 0.163928 -0.382542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521206 0.000000 3 N 2.494367 1.471230 0.000000 4 C 2.708037 2.317654 1.272268 0.000000 5 C 2.317654 2.708037 2.425136 1.483690 0.000000 6 N 1.471230 2.494367 2.893443 2.425136 1.272268 7 H 3.330752 3.768695 3.354443 2.214980 1.089217 8 H 3.768695 3.330752 2.035581 1.089217 2.214980 9 H 2.169064 1.097501 2.078323 2.807555 3.058214 10 H 2.159890 1.090740 2.091567 3.180369 3.727567 11 H 1.097501 2.169064 2.857754 3.058214 2.807555 12 H 1.090740 2.159890 3.426778 3.727567 3.180369 6 7 8 9 10 6 N 0.000000 7 H 2.035581 0.000000 8 H 3.354443 2.522022 0.000000 9 H 2.857754 3.993914 3.776893 0.000000 10 H 3.426778 4.805358 4.091814 1.755806 0.000000 11 H 2.078323 3.776893 3.993914 3.076167 2.453555 12 H 2.091567 4.091814 4.805358 2.453555 2.551639 11 12 11 H 0.000000 12 H 1.755806 0.000000 Stoichiometry C4H6N2 Framework group C2[X(C4H6N2)] Deg. of freedom 16 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725336 -0.228919 -1.119722 2 6 0 -0.725336 0.228919 -1.119722 3 7 0 -1.440554 -0.133446 0.113839 4 6 0 -0.725336 -0.155631 1.165807 5 6 0 0.725336 0.155631 1.165807 6 7 0 1.440554 0.133446 0.113839 7 1 0 1.196903 0.396951 2.117533 8 1 0 -1.196903 -0.396951 2.117533 9 1 0 -0.789937 1.319735 -1.221971 10 1 0 -1.260358 -0.198020 -1.968950 11 1 0 0.789937 -1.319735 -1.221971 12 1 0 1.260358 0.198020 -1.968950 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6795754 5.2120336 2.9088266 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted cartesian basis functions of B symmetry. There are 99 symmetry adapted basis functions of A symmetry. There are 99 symmetry adapted basis functions of B symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 224.2938097740 Hartrees. NAtoms= 12 NActive= 12 NUniq= 6 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= 12. 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 0.725336 -0.228919 -1.119722 2 C 2 1.9255 1.100 -0.725336 0.228919 -1.119722 3 N 3 1.8300 1.100 -1.440554 -0.133446 0.113839 4 C 4 1.9255 1.100 -0.725336 -0.155631 1.165807 5 C 5 1.9255 1.100 0.725336 0.155631 1.165807 6 N 6 1.8300 1.100 1.440554 0.133446 0.113839 7 H 7 1.4430 1.100 1.196903 0.396951 2.117533 8 H 8 1.4430 1.100 -1.196903 -0.396951 2.117533 9 H 9 1.4430 1.100 -0.789937 1.319735 -1.221971 10 H 10 1.4430 1.100 -1.260358 -0.198020 -1.968950 11 H 11 1.4430 1.100 0.789937 -1.319735 -1.221971 12 H 12 1.4430 1.100 1.260358 0.198020 -1.968950 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.06D-05 NBF= 99 99 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 99 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/402050/Gau-2796.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000385 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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= 3525168. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 114. Iteration 1 A*A^-1 deviation from orthogonality is 5.41D-15 for 905 144. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 812. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-12 for 932 920. Error on total polarization charges = 0.01293 SCF Done: E(RB3LYP) = -265.580968997 A.U. after 7 cycles NFock= 7 Conv=0.44D-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 -0.000085601 -0.000094451 0.000082585 2 6 -0.000127453 -0.000002007 -0.000082585 3 7 0.000173991 0.000002634 0.000116329 4 6 -0.000073252 -0.000081922 -0.000052640 5 6 -0.000109892 -0.000000994 0.000052640 6 7 0.000116777 0.000129008 -0.000116329 7 1 0.000033199 0.000015534 -0.000008201 8 1 0.000033578 0.000014698 0.000008201 9 1 0.000035168 -0.000001855 -0.000032635 10 1 0.000000060 -0.000024517 0.000008827 11 1 0.000021810 0.000027651 0.000032635 12 1 -0.000018384 0.000016221 -0.000008827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173991 RMS 0.000069171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137054 RMS 0.000036480 Search for a local minimum. Step number 3 out of a maximum of 65 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= -4.58D-06 DEPred=-4.25D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 5.0454D-01 3.5145D-02 Trust test= 1.08D+00 RLast= 1.17D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00733 0.01385 0.01614 0.01956 0.02357 Eigenvalues --- 0.04506 0.04745 0.05766 0.06198 0.11008 Eigenvalues --- 0.11665 0.12090 0.13158 0.15289 0.15999 Eigenvalues --- 0.21110 0.22391 0.22901 0.29150 0.33375 Eigenvalues --- 0.33511 0.33901 0.34470 0.34648 0.34666 Eigenvalues --- 0.34752 0.34936 0.39026 0.72688 0.74351 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.65683035D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06928 -0.06535 -0.00393 Iteration 1 RMS(Cart)= 0.00066760 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000017 ClnCor: largest displacement from symmetrization is 5.21D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87466 -0.00002 0.00002 -0.00010 -0.00008 2.87458 R2 2.78022 0.00014 -0.00001 0.00044 0.00043 2.78065 R3 2.07398 -0.00003 -0.00002 -0.00009 -0.00012 2.07386 R4 2.06120 0.00002 -0.00001 0.00006 0.00005 2.06125 R5 2.78022 0.00014 -0.00001 0.00044 0.00043 2.78065 R6 2.07398 -0.00003 -0.00002 -0.00009 -0.00012 2.07386 R7 2.06120 0.00002 -0.00001 0.00006 0.00005 2.06125 R8 2.40424 -0.00003 0.00000 -0.00003 -0.00003 2.40421 R9 2.80377 0.00001 0.00004 0.00003 0.00007 2.80384 R10 2.05832 0.00003 -0.00003 0.00009 0.00007 2.05839 R11 2.40424 -0.00003 0.00000 -0.00003 -0.00003 2.40421 R12 2.05832 0.00003 -0.00003 0.00009 0.00007 2.05839 A1 1.97085 0.00002 0.00001 -0.00006 -0.00004 1.97080 A2 1.93400 -0.00003 0.00004 -0.00029 -0.00025 1.93375 A3 1.92833 0.00001 0.00001 0.00014 0.00014 1.92847 A4 1.86952 0.00001 -0.00003 -0.00006 -0.00008 1.86944 A5 1.89435 -0.00002 -0.00009 0.00001 -0.00008 1.89427 A6 1.86255 0.00002 0.00006 0.00027 0.00033 1.86287 A7 1.97085 0.00002 0.00001 -0.00006 -0.00004 1.97080 A8 1.93400 -0.00003 0.00004 -0.00029 -0.00025 1.93375 A9 1.92833 0.00001 0.00001 0.00014 0.00014 1.92847 A10 1.86952 0.00001 -0.00003 -0.00006 -0.00008 1.86944 A11 1.89435 -0.00002 -0.00009 0.00001 -0.00008 1.89427 A12 1.86255 0.00002 0.00006 0.00027 0.00033 1.86287 A13 2.00896 -0.00007 -0.00015 -0.00045 -0.00060 2.00836 A14 2.14837 0.00005 0.00007 0.00011 0.00018 2.14854 A15 2.07482 -0.00002 -0.00001 0.00004 0.00002 2.07484 A16 2.05985 -0.00004 -0.00005 -0.00017 -0.00022 2.05962 A17 2.14837 0.00005 0.00007 0.00011 0.00018 2.14854 A18 2.05985 -0.00004 -0.00005 -0.00017 -0.00022 2.05962 A19 2.07482 -0.00002 -0.00001 0.00004 0.00002 2.07484 A20 2.00896 -0.00007 -0.00015 -0.00045 -0.00060 2.00836 D1 -0.85341 -0.00001 -0.00025 -0.00088 -0.00112 -0.85453 D2 1.24393 -0.00001 -0.00024 -0.00119 -0.00143 1.24249 D3 -2.97865 0.00000 -0.00014 -0.00095 -0.00109 -2.97974 D4 1.24393 -0.00001 -0.00024 -0.00119 -0.00143 1.24249 D5 -2.94193 -0.00002 -0.00024 -0.00151 -0.00175 -2.94367 D6 -0.88132 -0.00001 -0.00014 -0.00127 -0.00140 -0.88272 D7 -2.97865 0.00000 -0.00014 -0.00095 -0.00109 -2.97974 D8 -0.88132 -0.00001 -0.00014 -0.00127 -0.00140 -0.88272 D9 1.17929 0.00000 -0.00003 -0.00103 -0.00106 1.17823 D10 0.56011 -0.00001 0.00015 0.00009 0.00023 0.56035 D11 -1.57379 0.00002 0.00011 0.00052 0.00063 -1.57316 D12 2.70439 0.00000 0.00010 0.00023 0.00033 2.70472 D13 0.56011 -0.00001 0.00015 0.00009 0.00023 0.56035 D14 -1.57379 0.00002 0.00011 0.00052 0.00063 -1.57316 D15 2.70439 0.00000 0.00010 0.00023 0.00033 2.70472 D16 -0.00213 0.00003 -0.00009 0.00116 0.00107 -0.00106 D17 3.12047 0.00000 0.00006 -0.00051 -0.00045 3.12002 D18 -0.32365 -0.00003 0.00006 -0.00199 -0.00193 -0.32558 D19 2.83678 0.00000 -0.00010 -0.00033 -0.00043 2.83635 D20 2.83678 0.00000 -0.00010 -0.00033 -0.00043 2.83635 D21 -0.28598 0.00003 -0.00025 0.00133 0.00108 -0.28489 D22 -0.00213 0.00003 -0.00009 0.00116 0.00107 -0.00106 D23 3.12047 0.00000 0.00006 -0.00051 -0.00045 3.12002 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.001841 0.001800 NO RMS Displacement 0.000668 0.001200 YES Predicted change in Energy=-2.728305D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000621 -0.002643 0.000683 2 6 0 -0.002396 0.001277 1.521840 3 7 0 1.352229 -0.000137 2.096450 4 6 0 2.231019 0.608685 1.406750 5 6 0 1.929396 1.274902 0.115772 6 7 0 0.892081 1.016226 -0.573927 7 1 0 2.643627 2.005409 -0.261988 8 1 0 3.251201 0.663416 1.784510 9 1 0 -0.516257 0.890518 1.908585 10 1 0 -0.542585 -0.865272 1.905318 11 1 0 0.328562 -0.975495 -0.386062 12 1 0 -1.008202 0.163169 -0.382795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521163 0.000000 3 N 2.494483 1.471458 0.000000 4 C 2.707576 2.317398 1.272251 0.000000 5 C 2.317398 2.707576 2.425268 1.483727 0.000000 6 N 1.471458 2.494483 2.894070 2.425268 1.272251 7 H 3.330663 3.768292 3.354422 2.214897 1.089252 8 H 3.768292 3.330663 2.035609 1.089252 2.214897 9 H 2.168803 1.097440 2.078413 2.806919 3.056656 10 H 2.159974 1.090765 2.091724 3.180252 3.727400 11 H 1.097440 2.168803 2.856936 3.056656 2.806919 12 H 1.090765 2.159974 3.427092 3.727400 3.180252 6 7 8 9 10 6 N 0.000000 7 H 2.035609 0.000000 8 H 3.354422 2.521556 0.000000 9 H 2.856936 3.992397 3.776335 0.000000 10 H 3.427092 4.805203 4.091979 1.755991 0.000000 11 H 2.078413 3.776335 3.992397 3.075895 2.453868 12 H 2.091724 4.091979 4.805203 2.453868 2.551461 11 12 11 H 0.000000 12 H 1.755991 0.000000 Stoichiometry C4H6N2 Framework group C2[X(C4H6N2)] Deg. of freedom 16 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725230 -0.229183 -1.119599 2 6 0 -0.725230 0.229183 -1.119599 3 7 0 -1.440849 -0.133659 0.113861 4 6 0 -0.725230 -0.156211 1.165528 5 6 0 0.725230 0.156211 1.165528 6 7 0 1.440849 0.133659 0.113861 7 1 0 1.196515 0.397381 2.117471 8 1 0 -1.196515 -0.397381 2.117471 9 1 0 -0.789124 1.320063 -1.220961 10 1 0 -1.260418 -0.197063 -1.969103 11 1 0 0.789124 -1.320063 -1.220961 12 1 0 1.260418 0.197063 -1.969103 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6806641 5.2108093 2.9090407 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted cartesian basis functions of B symmetry. There are 99 symmetry adapted basis functions of A symmetry. There are 99 symmetry adapted basis functions of B symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 224.2925529240 Hartrees. NAtoms= 12 NActive= 12 NUniq= 6 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= 12. 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 0.725230 -0.229183 -1.119599 2 C 2 1.9255 1.100 -0.725230 0.229183 -1.119599 3 N 3 1.8300 1.100 -1.440849 -0.133659 0.113861 4 C 4 1.9255 1.100 -0.725230 -0.156211 1.165528 5 C 5 1.9255 1.100 0.725230 0.156211 1.165528 6 N 6 1.8300 1.100 1.440849 0.133659 0.113861 7 H 7 1.4430 1.100 1.196515 0.397381 2.117471 8 H 8 1.4430 1.100 -1.196515 -0.397381 2.117471 9 H 9 1.4430 1.100 -0.789124 1.320063 -1.220961 10 H 10 1.4430 1.100 -1.260418 -0.197063 -1.969103 11 H 11 1.4430 1.100 0.789124 -1.320063 -1.220961 12 H 12 1.4430 1.100 1.260418 0.197063 -1.969103 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.06D-05 NBF= 99 99 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 99 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/402050/Gau-2796.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000024 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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= 3525168. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 466. Iteration 1 A*A^-1 deviation from orthogonality is 4.11D-15 for 853 662. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 829. Iteration 1 A^-1*A deviation from orthogonality is 9.23D-13 for 846 843. Error on total polarization charges = 0.01293 SCF Done: E(RB3LYP) = -265.580969203 A.U. after 6 cycles NFock= 6 Conv=0.75D-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 -0.000058230 -0.000046906 0.000035241 2 6 -0.000073667 -0.000012809 -0.000035241 3 7 0.000069256 -0.000030725 -0.000016433 4 6 -0.000031634 0.000084096 0.000033779 5 6 0.000042322 -0.000079257 -0.000033779 6 7 0.000022606 0.000072314 0.000016433 7 1 0.000000202 0.000030578 0.000012986 8 1 0.000023111 -0.000020023 -0.000012986 9 1 -0.000000565 0.000008127 0.000003038 10 1 0.000000555 -0.000000077 -0.000007989 11 1 0.000005735 -0.000005787 -0.000003038 12 1 0.000000308 0.000000468 0.000007989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084096 RMS 0.000035979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070370 RMS 0.000017951 Search for a local minimum. Step number 4 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.06D-07 DEPred=-2.73D-07 R= 7.54D-01 Trust test= 7.54D-01 RLast= 5.17D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00600 0.01385 0.01630 0.02357 0.03012 Eigenvalues --- 0.04507 0.04760 0.05766 0.06069 0.11129 Eigenvalues --- 0.11665 0.11980 0.13158 0.15033 0.15999 Eigenvalues --- 0.21015 0.21109 0.22389 0.29121 0.33236 Eigenvalues --- 0.33475 0.33901 0.34609 0.34648 0.34741 Eigenvalues --- 0.34752 0.34936 0.38489 0.72689 0.74336 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.40696490D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82092 0.27372 -0.07381 -0.02082 Iteration 1 RMS(Cart)= 0.00024858 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 9.44D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87458 -0.00003 -0.00001 -0.00012 -0.00012 2.87446 R2 2.78065 0.00007 -0.00002 0.00030 0.00027 2.78092 R3 2.07386 0.00001 -0.00002 0.00001 -0.00001 2.07385 R4 2.06125 0.00000 -0.00004 0.00004 0.00000 2.06124 R5 2.78065 0.00007 -0.00002 0.00030 0.00027 2.78092 R6 2.07386 0.00001 -0.00002 0.00001 -0.00001 2.07385 R7 2.06125 0.00000 -0.00004 0.00004 0.00000 2.06124 R8 2.40421 0.00001 0.00005 -0.00004 0.00001 2.40421 R9 2.80384 -0.00002 0.00001 -0.00003 -0.00002 2.80382 R10 2.05839 0.00002 -0.00008 0.00013 0.00004 2.05843 R11 2.40421 0.00001 0.00005 -0.00004 0.00001 2.40421 R12 2.05839 0.00002 -0.00008 0.00013 0.00004 2.05843 A1 1.97080 -0.00002 -0.00001 -0.00009 -0.00009 1.97071 A2 1.93375 0.00000 0.00012 -0.00018 -0.00006 1.93369 A3 1.92847 -0.00001 -0.00011 0.00013 0.00002 1.92849 A4 1.86944 0.00000 0.00001 -0.00002 -0.00001 1.86943 A5 1.89427 0.00001 -0.00004 0.00007 0.00003 1.89430 A6 1.86287 0.00000 0.00003 0.00010 0.00013 1.86301 A7 1.97080 -0.00002 -0.00001 -0.00009 -0.00009 1.97071 A8 1.93375 0.00000 0.00012 -0.00018 -0.00006 1.93369 A9 1.92847 -0.00001 -0.00011 0.00013 0.00002 1.92849 A10 1.86944 0.00000 0.00001 -0.00002 -0.00001 1.86943 A11 1.89427 0.00001 -0.00004 0.00007 0.00003 1.89430 A12 1.86287 0.00000 0.00003 0.00010 0.00013 1.86301 A13 2.00836 0.00002 -0.00003 -0.00005 -0.00008 2.00828 A14 2.14854 0.00000 0.00002 0.00006 0.00007 2.14862 A15 2.07484 0.00001 0.00009 -0.00005 0.00004 2.07489 A16 2.05962 0.00000 -0.00010 0.00000 -0.00010 2.05952 A17 2.14854 0.00000 0.00002 0.00006 0.00007 2.14862 A18 2.05962 0.00000 -0.00010 0.00000 -0.00010 2.05952 A19 2.07484 0.00001 0.00009 -0.00005 0.00004 2.07489 A20 2.00836 0.00002 -0.00003 -0.00005 -0.00008 2.00828 D1 -0.85453 0.00001 -0.00013 -0.00026 -0.00039 -0.85492 D2 1.24249 0.00000 -0.00004 -0.00047 -0.00051 1.24198 D3 -2.97974 0.00001 0.00001 -0.00038 -0.00037 -2.98011 D4 1.24249 0.00000 -0.00004 -0.00047 -0.00051 1.24198 D5 -2.94367 0.00000 0.00005 -0.00068 -0.00063 -2.94430 D6 -0.88272 0.00000 0.00010 -0.00059 -0.00049 -0.88321 D7 -2.97974 0.00001 0.00001 -0.00038 -0.00037 -2.98011 D8 -0.88272 0.00000 0.00010 -0.00059 -0.00049 -0.88321 D9 1.17823 0.00000 0.00014 -0.00049 -0.00035 1.17788 D10 0.56035 0.00001 0.00017 0.00031 0.00048 0.56083 D11 -1.57316 0.00002 0.00002 0.00061 0.00063 -1.57253 D12 2.70472 0.00001 0.00000 0.00046 0.00047 2.70519 D13 0.56035 0.00001 0.00017 0.00031 0.00048 0.56083 D14 -1.57316 0.00002 0.00002 0.00061 0.00063 -1.57253 D15 2.70472 0.00001 0.00000 0.00046 0.00047 2.70519 D16 -0.00106 -0.00002 -0.00027 -0.00033 -0.00060 -0.00166 D17 3.12002 0.00001 0.00016 0.00026 0.00041 3.12043 D18 -0.32558 0.00003 0.00036 0.00038 0.00074 -0.32484 D19 2.83635 0.00000 -0.00007 -0.00019 -0.00026 2.83609 D20 2.83635 0.00000 -0.00007 -0.00019 -0.00026 2.83609 D21 -0.28489 -0.00003 -0.00050 -0.00077 -0.00127 -0.28616 D22 -0.00106 -0.00002 -0.00027 -0.00033 -0.00060 -0.00166 D23 3.12002 0.00001 0.00016 0.00026 0.00041 3.12043 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000597 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-8.695943D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5212 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4715 -DE/DX = 0.0001 ! ! R3 R(1,11) 1.0974 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0908 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4715 -DE/DX = 0.0001 ! ! R6 R(2,9) 1.0974 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0908 -DE/DX = 0.0 ! ! R8 R(3,4) 1.2723 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4837 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0893 -DE/DX = 0.0 ! ! R11 R(5,6) 1.2723 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0893 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.9188 -DE/DX = 0.0 ! ! A2 A(2,1,11) 110.7959 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.4932 -DE/DX = 0.0 ! ! A4 A(6,1,11) 107.1108 -DE/DX = 0.0 ! ! A5 A(6,1,12) 108.5338 -DE/DX = 0.0 ! ! A6 A(11,1,12) 106.7348 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.9188 -DE/DX = 0.0 ! ! A8 A(1,2,9) 110.7959 -DE/DX = 0.0 ! ! A9 A(1,2,10) 110.4932 -DE/DX = 0.0 ! ! A10 A(3,2,9) 107.1108 -DE/DX = 0.0 ! ! A11 A(3,2,10) 108.5338 -DE/DX = 0.0 ! ! A12 A(9,2,10) 106.7348 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.0707 -DE/DX = 0.0 ! ! A14 A(3,4,5) 123.1025 -DE/DX = 0.0 ! ! A15 A(3,4,8) 118.8799 -DE/DX = 0.0 ! ! A16 A(5,4,8) 118.0076 -DE/DX = 0.0 ! ! A17 A(4,5,6) 123.1025 -DE/DX = 0.0 ! ! A18 A(4,5,7) 118.0076 -DE/DX = 0.0 ! ! A19 A(6,5,7) 118.8799 -DE/DX = 0.0 ! ! A20 A(1,6,5) 115.0707 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -48.961 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 71.1895 -DE/DX = 0.0 ! ! D3 D(6,1,2,10) -170.7267 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) 71.1895 -DE/DX = 0.0 ! ! D5 D(11,1,2,9) -168.6601 -DE/DX = 0.0 ! ! D6 D(11,1,2,10) -50.5762 -DE/DX = 0.0 ! ! D7 D(12,1,2,3) -170.7267 -DE/DX = 0.0 ! ! D8 D(12,1,2,9) -50.5762 -DE/DX = 0.0 ! ! D9 D(12,1,2,10) 67.5076 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 32.1056 -DE/DX = 0.0 ! ! D11 D(11,1,6,5) -90.1353 -DE/DX = 0.0 ! ! D12 D(12,1,6,5) 154.9692 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 32.1056 -DE/DX = 0.0 ! ! D14 D(9,2,3,4) -90.1353 -DE/DX = 0.0 ! ! D15 D(10,2,3,4) 154.9692 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) -0.0607 -DE/DX = 0.0 ! ! D17 D(2,3,4,8) 178.7639 -DE/DX = 0.0 ! ! D18 D(3,4,5,6) -18.6546 -DE/DX = 0.0 ! ! D19 D(3,4,5,7) 162.5111 -DE/DX = 0.0 ! ! D20 D(8,4,5,6) 162.5111 -DE/DX = 0.0 ! ! D21 D(8,4,5,7) -16.3232 -DE/DX = 0.0 ! ! D22 D(4,5,6,1) -0.0607 -DE/DX = 0.0 ! ! D23 D(7,5,6,1) 178.7639 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000621 -0.002643 0.000683 2 6 0 -0.002396 0.001277 1.521840 3 7 0 1.352229 -0.000137 2.096450 4 6 0 2.231019 0.608685 1.406750 5 6 0 1.929396 1.274902 0.115772 6 7 0 0.892081 1.016226 -0.573927 7 1 0 2.643627 2.005409 -0.261988 8 1 0 3.251201 0.663416 1.784510 9 1 0 -0.516257 0.890518 1.908585 10 1 0 -0.542585 -0.865272 1.905318 11 1 0 0.328562 -0.975495 -0.386062 12 1 0 -1.008202 0.163169 -0.382795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521163 0.000000 3 N 2.494483 1.471458 0.000000 4 C 2.707576 2.317398 1.272251 0.000000 5 C 2.317398 2.707576 2.425268 1.483727 0.000000 6 N 1.471458 2.494483 2.894070 2.425268 1.272251 7 H 3.330663 3.768292 3.354422 2.214897 1.089252 8 H 3.768292 3.330663 2.035609 1.089252 2.214897 9 H 2.168803 1.097440 2.078413 2.806919 3.056656 10 H 2.159974 1.090765 2.091724 3.180252 3.727400 11 H 1.097440 2.168803 2.856936 3.056656 2.806919 12 H 1.090765 2.159974 3.427092 3.727400 3.180252 6 7 8 9 10 6 N 0.000000 7 H 2.035609 0.000000 8 H 3.354422 2.521556 0.000000 9 H 2.856936 3.992397 3.776335 0.000000 10 H 3.427092 4.805203 4.091979 1.755991 0.000000 11 H 2.078413 3.776335 3.992397 3.075895 2.453868 12 H 2.091724 4.091979 4.805203 2.453868 2.551461 11 12 11 H 0.000000 12 H 1.755991 0.000000 Stoichiometry C4H6N2 Framework group C2[X(C4H6N2)] Deg. of freedom 16 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725230 -0.229183 -1.119599 2 6 0 -0.725230 0.229183 -1.119599 3 7 0 -1.440849 -0.133659 0.113861 4 6 0 -0.725230 -0.156211 1.165528 5 6 0 0.725230 0.156211 1.165528 6 7 0 1.440849 0.133659 0.113861 7 1 0 1.196515 0.397381 2.117471 8 1 0 -1.196515 -0.397381 2.117471 9 1 0 -0.789124 1.320063 -1.220961 10 1 0 -1.260418 -0.197063 -1.969103 11 1 0 0.789124 -1.320063 -1.220961 12 1 0 1.260418 0.197063 -1.969103 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6806641 5.2108093 2.9090407 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33017 -14.33016 -10.22573 -10.22543 -10.20361 Alpha occ. eigenvalues -- -10.20337 -0.97252 -0.90978 -0.77654 -0.66651 Alpha occ. eigenvalues -- -0.65264 -0.52065 -0.52039 -0.48590 -0.48264 Alpha occ. eigenvalues -- -0.41174 -0.40469 -0.39118 -0.36233 -0.32030 Alpha occ. eigenvalues -- -0.29037 -0.24889 Alpha virt. eigenvalues -- -0.08045 0.00465 0.02629 0.03032 0.03434 Alpha virt. eigenvalues -- 0.03758 0.05348 0.05571 0.06986 0.07492 Alpha virt. eigenvalues -- 0.07570 0.09758 0.10107 0.11156 0.12015 Alpha virt. eigenvalues -- 0.13594 0.13827 0.14001 0.17533 0.18024 Alpha virt. eigenvalues -- 0.18246 0.19615 0.20695 0.20956 0.21637 Alpha virt. eigenvalues -- 0.22519 0.23396 0.23542 0.25476 0.25755 Alpha virt. eigenvalues -- 0.26572 0.26838 0.28053 0.28984 0.30290 Alpha virt. eigenvalues -- 0.31921 0.37435 0.41926 0.45341 0.46270 Alpha virt. eigenvalues -- 0.47864 0.49813 0.50902 0.52459 0.53931 Alpha virt. eigenvalues -- 0.57417 0.57859 0.58227 0.60235 0.63084 Alpha virt. eigenvalues -- 0.65310 0.65643 0.66576 0.67372 0.67769 Alpha virt. eigenvalues -- 0.69979 0.71115 0.74806 0.77297 0.77561 Alpha virt. eigenvalues -- 0.79332 0.81927 0.83887 0.84072 0.85385 Alpha virt. eigenvalues -- 0.88201 0.89870 0.90440 0.93266 0.93405 Alpha virt. eigenvalues -- 0.96232 1.03810 1.05591 1.05974 1.12075 Alpha virt. eigenvalues -- 1.20236 1.21279 1.21955 1.25869 1.26761 Alpha virt. eigenvalues -- 1.28378 1.28597 1.34454 1.35094 1.37704 Alpha virt. eigenvalues -- 1.38145 1.39976 1.43832 1.49526 1.49771 Alpha virt. eigenvalues -- 1.57244 1.64280 1.69926 1.73326 1.75106 Alpha virt. eigenvalues -- 1.76032 1.78378 1.83361 1.83878 1.90566 Alpha virt. eigenvalues -- 1.97675 2.02568 2.04245 2.04440 2.15194 Alpha virt. eigenvalues -- 2.20358 2.22943 2.26608 2.33465 2.36334 Alpha virt. eigenvalues -- 2.37769 2.41933 2.42492 2.52271 2.58285 Alpha virt. eigenvalues -- 2.68657 2.69548 2.71077 2.77879 2.79055 Alpha virt. eigenvalues -- 2.79553 2.79874 2.87261 2.91827 3.04205 Alpha virt. eigenvalues -- 3.13591 3.17000 3.26397 3.27316 3.30094 Alpha virt. eigenvalues -- 3.32867 3.33351 3.37993 3.43724 3.44622 Alpha virt. eigenvalues -- 3.44841 3.46903 3.51677 3.51681 3.53488 Alpha virt. eigenvalues -- 3.54391 3.55764 3.60044 3.60469 3.69886 Alpha virt. eigenvalues -- 3.70889 3.72413 3.82017 3.87195 3.92795 Alpha virt. eigenvalues -- 3.95508 3.97798 4.22223 4.27212 4.34122 Alpha virt. eigenvalues -- 4.34728 4.45745 4.66690 4.95916 4.97353 Alpha virt. eigenvalues -- 5.02161 5.04542 5.07067 5.11681 5.15801 Alpha virt. eigenvalues -- 5.19687 5.32881 5.39141 5.53904 5.67083 Alpha virt. eigenvalues -- 23.90634 23.92992 23.94776 24.08562 35.57232 Alpha virt. eigenvalues -- 35.67143 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.064590 0.150015 0.011857 -0.066377 -0.008319 0.199498 2 C 0.150015 5.064590 0.199498 -0.008319 -0.066377 0.011857 3 N 0.011857 0.199498 6.839585 0.417238 0.010319 -0.018833 4 C -0.066377 -0.008319 0.417238 4.977249 0.237456 0.010319 5 C -0.008319 -0.066377 0.010319 0.237456 4.977249 0.417238 6 N 0.199498 0.011857 -0.018833 0.010319 0.417238 6.839585 7 H 0.016801 -0.004342 0.002243 -0.062204 0.441225 -0.078470 8 H -0.004342 0.016801 -0.078470 0.441225 -0.062204 0.002243 9 H -0.043681 0.432158 -0.030793 -0.025499 0.010899 0.002811 10 H -0.039306 0.429482 -0.064887 0.007971 0.000603 0.004553 11 H 0.432158 -0.043681 0.002811 0.010899 -0.025499 -0.030793 12 H 0.429482 -0.039306 0.004553 0.000603 0.007971 -0.064887 7 8 9 10 11 12 1 C 0.016801 -0.004342 -0.043681 -0.039306 0.432158 0.429482 2 C -0.004342 0.016801 0.432158 0.429482 -0.043681 -0.039306 3 N 0.002243 -0.078470 -0.030793 -0.064887 0.002811 0.004553 4 C -0.062204 0.441225 -0.025499 0.007971 0.010899 0.000603 5 C 0.441225 -0.062204 0.010899 0.000603 -0.025499 0.007971 6 N -0.078470 0.002243 0.002811 0.004553 -0.030793 -0.064887 7 H 0.559166 0.003898 -0.000098 0.000167 -0.000557 0.000197 8 H 0.003898 0.559166 -0.000557 0.000197 -0.000098 0.000167 9 H -0.000098 -0.000557 0.562788 -0.036743 0.007916 -0.008822 10 H 0.000167 0.000197 -0.036743 0.578114 -0.008822 0.002202 11 H -0.000557 -0.000098 0.007916 -0.008822 0.562788 -0.036743 12 H 0.000197 0.000167 -0.008822 0.002202 -0.036743 0.578114 Mulliken charges: 1 1 C -0.142377 2 C -0.142377 3 N -0.295123 4 C 0.059438 5 C 0.059438 6 N -0.295123 7 H 0.121973 8 H 0.121973 9 H 0.129620 10 H 0.126468 11 H 0.129620 12 H 0.126468 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.113711 2 C 0.113711 3 N -0.295123 4 C 0.181412 5 C 0.181412 6 N -0.295123 Electronic spatial extent (au): = 458.0313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1419 Tot= 0.1419 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.5615 YY= -35.8695 ZZ= -28.0797 XY= -1.3910 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.7246 YY= 0.9674 ZZ= 8.7572 XY= -1.3910 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.2403 XYY= 0.0000 XXY= 0.0000 XXZ= -1.3586 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.8026 XYZ= 1.2192 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -347.9784 YYYY= -60.3971 ZZZZ= -252.7664 XXXY= -9.1510 XXXZ= 0.0000 YYYX= -7.2881 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -60.8084 XXZZ= -82.7388 YYZZ= -56.1524 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.9881 N-N= 2.242925529240D+02 E-N=-1.066348598801D+03 KE= 2.644667264658D+02 Symmetry A KE= 1.350803697581D+02 Symmetry B KE= 1.293863567077D+02 B after Tr= -0.000159 -0.000293 0.000000 Rot= 1.000000 0.000064 0.000029 0.000000 Ang= 0.01 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 N,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,4,B7,3,A6,2,D5,0 H,2,B8,1,A7,6,D6,0 H,2,B9,1,A8,6,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.52116294 B2=1.47145764 B3=1.27225065 B4=1.48372658 B5=1.27225065 B6=1.08925151 B7=1.08925151 B8=1.09743965 B9=1.09076495 B10=1.09743965 B11=1.09076495 A1=112.91875312 A2=115.07074796 A3=123.10250144 A4=123.10250144 A5=118.00763215 A6=118.87985022 A7=110.79590581 A8=110.49324997 A9=110.79590581 A10=110.49324997 D1=32.10562227 D2=-0.060728 D3=-18.65462916 D4=162.51108254 D5=178.76390638 D6=71.18948445 D7=-170.72669082 D8=71.18948445 D9=-170.72669082 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-311+G(2d,p)\C4H6N2\CESCHWARZ\02-Aug -2019\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Methanol) G eom=Connectivity\\C4H6N2 342 diimine in MeOH\\0,1\C,-0.0006649949,-0.0 025465373,0.0006828976\C,-0.0024401455,0.0013743634,1.5218397459\N,1.3 521849571,-0.0000399214,2.0964495295\C,2.2309752545,0.608782076,1.4067 502474\C,1.9293523678,1.2749985526,0.115772401\N,0.8920368842,1.016322 702,-0.5739268833\H,2.6435833139,2.0055054572,-0.2619876579\H,3.251156 9435,0.6635132535,1.7845103084\H,-0.5163007187,0.8906152983,1.90858470 77\H,-0.5426291296,-0.865175365,1.9053180578\H,0.3285183686,-0.9753982 435,-0.3860620644\H,-1.0082456703,0.1632658612,-0.3827954161\\Version= EM64L-G09RevD.01\State=1-A\HF=-265.5809692\RMSD=7.482e-09\RMSF=3.598e- 05\Dipole=0.0508611,0.0230269,0.\Quadrupole=5.3047392,0.6268862,-5.931 6253,2.6638755,-1.2848513,2.8379449\PG=C02 [X(C4H6N2)]\\@ A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Job cpu time: 0 days 0 hours 4 minutes 53.7 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 2 15:01:07 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-13362/402050/Gau-2796.chk" -------------------------- C4H6N2 342 diimine in MeOH -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0006211025,-0.0026434885,0.0006829067 C,0,-0.002396253,0.0012774122,1.521839755 N,0,1.3522288495,-0.0001368726,2.0964495386 C,0,2.2310191469,0.6086851248,1.4067502565 C,0,1.9293962602,1.2749016014,0.1157724101 N,0,0.8920807766,1.0162257508,-0.5739268742 H,0,2.6436272063,2.005408506,-0.2619876488 H,0,3.2512008359,0.6634163023,1.7845103175 H,0,-0.5162568263,0.8905183472,1.9085847168 H,0,-0.5425852371,-0.8652723162,1.9053180669 H,0,0.328562261,-0.9754951947,-0.3860620553 H,0,-1.0082017778,0.16316891,-0.382795407 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5212 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4715 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0974 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0908 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4715 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0974 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.0908 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.2723 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4837 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0893 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.2723 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0893 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.9188 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 110.7959 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 110.4932 calculate D2E/DX2 analytically ! ! A4 A(6,1,11) 107.1108 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 108.5338 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 106.7348 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.9188 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 110.7959 calculate D2E/DX2 analytically ! ! A9 A(1,2,10) 110.4932 calculate D2E/DX2 analytically ! ! A10 A(3,2,9) 107.1108 calculate D2E/DX2 analytically ! ! A11 A(3,2,10) 108.5338 calculate D2E/DX2 analytically ! ! A12 A(9,2,10) 106.7348 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 115.0707 calculate D2E/DX2 analytically ! ! A14 A(3,4,5) 123.1025 calculate D2E/DX2 analytically ! ! A15 A(3,4,8) 118.8799 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 118.0076 calculate D2E/DX2 analytically ! ! A17 A(4,5,6) 123.1025 calculate D2E/DX2 analytically ! ! A18 A(4,5,7) 118.0076 calculate D2E/DX2 analytically ! ! A19 A(6,5,7) 118.8799 calculate D2E/DX2 analytically ! ! A20 A(1,6,5) 115.0707 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -48.961 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 71.1895 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,10) -170.7267 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,3) 71.1895 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,9) -168.6601 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,10) -50.5762 calculate D2E/DX2 analytically ! ! D7 D(12,1,2,3) -170.7267 calculate D2E/DX2 analytically ! ! D8 D(12,1,2,9) -50.5762 calculate D2E/DX2 analytically ! ! D9 D(12,1,2,10) 67.5076 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 32.1056 calculate D2E/DX2 analytically ! ! D11 D(11,1,6,5) -90.1353 calculate D2E/DX2 analytically ! ! D12 D(12,1,6,5) 154.9692 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 32.1056 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,4) -90.1353 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,4) 154.9692 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,5) -0.0607 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,8) 178.7639 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,6) -18.6546 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,7) 162.5111 calculate D2E/DX2 analytically ! ! D20 D(8,4,5,6) 162.5111 calculate D2E/DX2 analytically ! ! D21 D(8,4,5,7) -16.3232 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,1) -0.0607 calculate D2E/DX2 analytically ! ! D23 D(7,5,6,1) 178.7639 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 -0.000621 -0.002643 0.000683 2 6 0 -0.002396 0.001277 1.521840 3 7 0 1.352229 -0.000137 2.096450 4 6 0 2.231019 0.608685 1.406750 5 6 0 1.929396 1.274902 0.115772 6 7 0 0.892081 1.016226 -0.573927 7 1 0 2.643627 2.005409 -0.261988 8 1 0 3.251201 0.663416 1.784510 9 1 0 -0.516257 0.890518 1.908585 10 1 0 -0.542585 -0.865272 1.905318 11 1 0 0.328562 -0.975495 -0.386062 12 1 0 -1.008202 0.163169 -0.382795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521163 0.000000 3 N 2.494483 1.471458 0.000000 4 C 2.707576 2.317398 1.272251 0.000000 5 C 2.317398 2.707576 2.425268 1.483727 0.000000 6 N 1.471458 2.494483 2.894070 2.425268 1.272251 7 H 3.330663 3.768292 3.354422 2.214897 1.089252 8 H 3.768292 3.330663 2.035609 1.089252 2.214897 9 H 2.168803 1.097440 2.078413 2.806919 3.056656 10 H 2.159974 1.090765 2.091724 3.180252 3.727400 11 H 1.097440 2.168803 2.856936 3.056656 2.806919 12 H 1.090765 2.159974 3.427092 3.727400 3.180252 6 7 8 9 10 6 N 0.000000 7 H 2.035609 0.000000 8 H 3.354422 2.521556 0.000000 9 H 2.856936 3.992397 3.776335 0.000000 10 H 3.427092 4.805203 4.091979 1.755991 0.000000 11 H 2.078413 3.776335 3.992397 3.075895 2.453868 12 H 2.091724 4.091979 4.805203 2.453868 2.551461 11 12 11 H 0.000000 12 H 1.755991 0.000000 Stoichiometry C4H6N2 Framework group C2[X(C4H6N2)] Deg. of freedom 16 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725230 -0.229183 -1.119599 2 6 0 -0.725230 0.229183 -1.119599 3 7 0 -1.440849 -0.133659 0.113861 4 6 0 -0.725230 -0.156211 1.165528 5 6 0 0.725230 0.156211 1.165528 6 7 0 1.440849 0.133659 0.113861 7 1 0 1.196515 0.397381 2.117471 8 1 0 -1.196515 -0.397381 2.117471 9 1 0 -0.789124 1.320063 -1.220961 10 1 0 -1.260418 -0.197063 -1.969103 11 1 0 0.789124 -1.320063 -1.220961 12 1 0 1.260418 0.197063 -1.969103 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6806641 5.2108093 2.9090407 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted cartesian basis functions of B symmetry. There are 99 symmetry adapted basis functions of A symmetry. There are 99 symmetry adapted basis functions of B symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 224.2925529240 Hartrees. NAtoms= 12 NActive= 12 NUniq= 6 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= 12. 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 0.725230 -0.229183 -1.119599 2 C 2 1.9255 1.100 -0.725230 0.229183 -1.119599 3 N 3 1.8300 1.100 -1.440849 -0.133659 0.113861 4 C 4 1.9255 1.100 -0.725230 -0.156211 1.165528 5 C 5 1.9255 1.100 0.725230 0.156211 1.165528 6 N 6 1.8300 1.100 1.440849 0.133659 0.113861 7 H 7 1.4430 1.100 1.196515 0.397381 2.117471 8 H 8 1.4430 1.100 -1.196515 -0.397381 2.117471 9 H 9 1.4430 1.100 -0.789124 1.320063 -1.220961 10 H 10 1.4430 1.100 -1.260418 -0.197063 -1.969103 11 H 11 1.4430 1.100 0.789124 -1.320063 -1.220961 12 H 12 1.4430 1.100 1.260418 0.197063 -1.969103 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.06D-05 NBF= 99 99 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 99 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/402050/Gau-2796.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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) 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= 3525168. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 837. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1046 258. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 808. Iteration 1 A^-1*A deviation from orthogonality is 9.15D-13 for 846 843. Error on total polarization charges = 0.01293 SCF Done: E(RB3LYP) = -265.580969203 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 198 NBasis= 198 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 198 NOA= 22 NOB= 22 NVA= 176 NVB= 176 **** Warning!!: The largest alpha MO coefficient is 0.47258635D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 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 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 1.84D-14 4.76D-09 XBig12= 6.23D+01 4.87D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.84D-14 4.76D-09 XBig12= 3.10D+01 1.61D+00. 21 vectors produced by pass 2 Test12= 1.84D-14 4.76D-09 XBig12= 4.97D-01 1.22D-01. 21 vectors produced by pass 3 Test12= 1.84D-14 4.76D-09 XBig12= 9.44D-03 2.03D-02. 21 vectors produced by pass 4 Test12= 1.84D-14 4.76D-09 XBig12= 8.88D-05 1.58D-03. 21 vectors produced by pass 5 Test12= 1.84D-14 4.76D-09 XBig12= 2.84D-07 5.67D-05. 11 vectors produced by pass 6 Test12= 1.84D-14 4.76D-09 XBig12= 5.94D-10 3.86D-06. 3 vectors produced by pass 7 Test12= 1.84D-14 4.76D-09 XBig12= 1.16D-12 1.57D-07. 2 vectors produced by pass 8 Test12= 1.84D-14 4.76D-09 XBig12= 1.81D-14 3.91D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-15 Solved reduced A of dimension 142 with 21 vectors. Isotropic polarizability for W= 0.000000 77.12 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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33017 -14.33016 -10.22573 -10.22542 -10.20361 Alpha occ. eigenvalues -- -10.20337 -0.97252 -0.90978 -0.77654 -0.66651 Alpha occ. eigenvalues -- -0.65264 -0.52065 -0.52039 -0.48590 -0.48264 Alpha occ. eigenvalues -- -0.41174 -0.40469 -0.39118 -0.36233 -0.32030 Alpha occ. eigenvalues -- -0.29037 -0.24889 Alpha virt. eigenvalues -- -0.08045 0.00465 0.02629 0.03032 0.03434 Alpha virt. eigenvalues -- 0.03758 0.05348 0.05571 0.06986 0.07492 Alpha virt. eigenvalues -- 0.07570 0.09758 0.10107 0.11156 0.12015 Alpha virt. eigenvalues -- 0.13594 0.13827 0.14001 0.17533 0.18024 Alpha virt. eigenvalues -- 0.18246 0.19615 0.20695 0.20956 0.21637 Alpha virt. eigenvalues -- 0.22519 0.23396 0.23542 0.25476 0.25755 Alpha virt. eigenvalues -- 0.26572 0.26838 0.28053 0.28984 0.30290 Alpha virt. eigenvalues -- 0.31921 0.37435 0.41926 0.45341 0.46270 Alpha virt. eigenvalues -- 0.47864 0.49813 0.50902 0.52459 0.53931 Alpha virt. eigenvalues -- 0.57417 0.57859 0.58227 0.60235 0.63084 Alpha virt. eigenvalues -- 0.65310 0.65643 0.66576 0.67372 0.67769 Alpha virt. eigenvalues -- 0.69979 0.71115 0.74806 0.77297 0.77561 Alpha virt. eigenvalues -- 0.79332 0.81927 0.83887 0.84072 0.85385 Alpha virt. eigenvalues -- 0.88201 0.89870 0.90440 0.93266 0.93405 Alpha virt. eigenvalues -- 0.96232 1.03810 1.05591 1.05974 1.12075 Alpha virt. eigenvalues -- 1.20236 1.21279 1.21955 1.25869 1.26761 Alpha virt. eigenvalues -- 1.28378 1.28597 1.34454 1.35094 1.37704 Alpha virt. eigenvalues -- 1.38145 1.39976 1.43832 1.49526 1.49771 Alpha virt. eigenvalues -- 1.57244 1.64280 1.69926 1.73326 1.75106 Alpha virt. eigenvalues -- 1.76032 1.78378 1.83361 1.83878 1.90566 Alpha virt. eigenvalues -- 1.97675 2.02568 2.04245 2.04440 2.15194 Alpha virt. eigenvalues -- 2.20358 2.22943 2.26608 2.33465 2.36334 Alpha virt. eigenvalues -- 2.37769 2.41933 2.42492 2.52271 2.58285 Alpha virt. eigenvalues -- 2.68657 2.69548 2.71077 2.77879 2.79055 Alpha virt. eigenvalues -- 2.79553 2.79874 2.87261 2.91827 3.04205 Alpha virt. eigenvalues -- 3.13591 3.17000 3.26397 3.27316 3.30094 Alpha virt. eigenvalues -- 3.32867 3.33351 3.37993 3.43724 3.44622 Alpha virt. eigenvalues -- 3.44841 3.46903 3.51677 3.51681 3.53488 Alpha virt. eigenvalues -- 3.54391 3.55764 3.60044 3.60469 3.69886 Alpha virt. eigenvalues -- 3.70889 3.72413 3.82017 3.87195 3.92795 Alpha virt. eigenvalues -- 3.95508 3.97798 4.22223 4.27212 4.34122 Alpha virt. eigenvalues -- 4.34728 4.45745 4.66690 4.95916 4.97353 Alpha virt. eigenvalues -- 5.02161 5.04542 5.07067 5.11681 5.15801 Alpha virt. eigenvalues -- 5.19687 5.32881 5.39141 5.53904 5.67083 Alpha virt. eigenvalues -- 23.90634 23.92992 23.94776 24.08562 35.57232 Alpha virt. eigenvalues -- 35.67143 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.064589 0.150015 0.011857 -0.066377 -0.008319 0.199499 2 C 0.150015 5.064589 0.199499 -0.008319 -0.066377 0.011857 3 N 0.011857 0.199499 6.839585 0.417238 0.010319 -0.018833 4 C -0.066377 -0.008319 0.417238 4.977249 0.237456 0.010319 5 C -0.008319 -0.066377 0.010319 0.237456 4.977249 0.417238 6 N 0.199499 0.011857 -0.018833 0.010319 0.417238 6.839585 7 H 0.016801 -0.004343 0.002243 -0.062204 0.441225 -0.078470 8 H -0.004343 0.016801 -0.078470 0.441225 -0.062204 0.002243 9 H -0.043681 0.432158 -0.030793 -0.025499 0.010899 0.002811 10 H -0.039306 0.429482 -0.064887 0.007971 0.000603 0.004553 11 H 0.432158 -0.043681 0.002811 0.010899 -0.025499 -0.030793 12 H 0.429482 -0.039306 0.004553 0.000603 0.007971 -0.064887 7 8 9 10 11 12 1 C 0.016801 -0.004343 -0.043681 -0.039306 0.432158 0.429482 2 C -0.004343 0.016801 0.432158 0.429482 -0.043681 -0.039306 3 N 0.002243 -0.078470 -0.030793 -0.064887 0.002811 0.004553 4 C -0.062204 0.441225 -0.025499 0.007971 0.010899 0.000603 5 C 0.441225 -0.062204 0.010899 0.000603 -0.025499 0.007971 6 N -0.078470 0.002243 0.002811 0.004553 -0.030793 -0.064887 7 H 0.559166 0.003898 -0.000098 0.000167 -0.000557 0.000197 8 H 0.003898 0.559166 -0.000557 0.000197 -0.000098 0.000167 9 H -0.000098 -0.000557 0.562788 -0.036743 0.007916 -0.008822 10 H 0.000167 0.000197 -0.036743 0.578114 -0.008822 0.002202 11 H -0.000557 -0.000098 0.007916 -0.008822 0.562788 -0.036743 12 H 0.000197 0.000167 -0.008822 0.002202 -0.036743 0.578114 Mulliken charges: 1 1 C -0.142377 2 C -0.142377 3 N -0.295123 4 C 0.059438 5 C 0.059438 6 N -0.295123 7 H 0.121973 8 H 0.121973 9 H 0.129620 10 H 0.126468 11 H 0.129620 12 H 0.126468 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.113711 2 C 0.113711 3 N -0.295123 4 C 0.181412 5 C 0.181412 6 N -0.295123 APT charges: 1 1 C 0.271185 2 C 0.271185 3 N -0.566583 4 C 0.318603 5 C 0.318603 6 N -0.566583 7 H -0.005312 8 H -0.005312 9 H -0.015228 10 H -0.002664 11 H -0.015228 12 H -0.002664 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.253293 2 C 0.253293 3 N -0.566583 4 C 0.313291 5 C 0.313291 6 N -0.566583 Electronic spatial extent (au): = 458.0313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1419 Tot= 0.1419 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.5615 YY= -35.8695 ZZ= -28.0797 XY= -1.3910 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.7246 YY= 0.9674 ZZ= 8.7572 XY= -1.3910 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.2403 XYY= 0.0000 XXY= 0.0000 XXZ= -1.3586 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.8026 XYZ= 1.2192 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -347.9784 YYYY= -60.3971 ZZZZ= -252.7664 XXXY= -9.1510 XXXZ= 0.0000 YYYX= -7.2881 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -60.8084 XXZZ= -82.7389 YYZZ= -56.1524 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.9881 N-N= 2.242925529240D+02 E-N=-1.066348595577D+03 KE= 2.644667255897D+02 Symmetry A KE= 1.350803692542D+02 Symmetry B KE= 1.293863563355D+02 Exact polarizability: 82.175 1.656 57.305 0.000 0.000 91.886 Approx polarizability: 94.291 1.418 66.385 0.000 0.000 105.576 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 --- -23.3087 -0.0011 -0.0006 0.0005 20.3986 26.8665 Low frequencies --- 208.6550 286.6972 531.8482 Diagonal vibrational polarizability: 4.6358485 14.4461710 3.1786024 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 A B B Frequencies -- 208.6545 286.6939 531.8473 Red. masses -- 1.8558 3.9512 2.7952 Frc consts -- 0.0476 0.1913 0.4658 IR Inten -- 2.4934 41.9660 3.0750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.14 0.04 0.00 -0.07 0.05 0.15 -0.07 -0.13 2 6 0.05 0.14 0.04 0.00 -0.07 -0.05 0.15 -0.07 0.13 3 7 0.02 -0.06 -0.03 -0.02 0.27 0.02 -0.06 0.06 0.09 4 6 0.02 -0.10 -0.02 0.03 -0.19 -0.02 -0.10 -0.04 0.10 5 6 -0.02 0.10 -0.02 0.03 -0.19 0.02 -0.10 -0.04 -0.10 6 7 -0.02 0.06 -0.03 -0.02 0.27 -0.02 -0.06 0.06 -0.09 7 1 -0.06 0.27 -0.05 -0.03 -0.15 0.04 -0.10 0.15 -0.15 8 1 0.06 -0.27 -0.05 -0.03 -0.15 -0.04 -0.10 0.15 0.15 9 1 0.28 0.18 0.30 -0.08 -0.11 -0.43 0.43 -0.03 0.33 10 1 -0.01 0.42 -0.06 0.01 -0.38 0.09 -0.01 0.25 0.07 11 1 -0.28 -0.18 0.30 -0.08 -0.11 0.43 0.43 -0.03 -0.33 12 1 0.01 -0.42 -0.06 0.01 -0.38 -0.09 -0.01 0.25 -0.07 4 5 6 A A B Frequencies -- 549.3524 568.7489 790.5087 Red. masses -- 4.3529 2.8766 1.9248 Frc consts -- 0.7740 0.5482 0.7087 IR Inten -- 0.0724 0.4230 1.8111 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.11 0.00 -0.01 -0.09 0.09 0.09 -0.01 2 6 0.06 0.01 -0.11 0.00 0.01 -0.09 0.09 0.09 0.01 3 7 0.25 -0.11 -0.04 0.16 0.12 0.03 0.00 -0.05 0.06 4 6 0.00 0.16 0.14 0.07 -0.14 0.07 -0.08 0.00 0.11 5 6 0.00 -0.16 0.14 -0.07 0.14 0.07 -0.08 0.00 -0.11 6 7 -0.25 0.11 -0.04 -0.16 -0.12 0.03 0.00 -0.05 -0.06 7 1 0.26 -0.43 0.09 -0.03 0.48 -0.03 0.00 -0.07 -0.13 8 1 -0.26 0.43 0.09 0.03 -0.48 -0.03 0.00 -0.07 0.13 9 1 0.12 0.04 0.14 -0.04 -0.02 -0.34 -0.36 0.03 -0.28 10 1 -0.09 0.22 -0.11 -0.12 -0.21 0.10 0.25 -0.38 0.14 11 1 -0.12 -0.04 0.14 0.04 0.02 -0.34 -0.36 0.03 0.28 12 1 0.09 -0.22 -0.11 0.12 0.21 0.10 0.25 -0.38 -0.14 7 8 9 A B A Frequencies -- 854.1653 855.4702 933.1400 Red. masses -- 4.7254 1.2322 2.4264 Frc consts -- 2.0313 0.5313 1.2448 IR Inten -- 2.0058 52.0705 8.2741 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.09 0.26 0.03 -0.01 0.02 0.08 0.00 -0.02 2 6 0.13 -0.09 0.26 0.03 -0.01 -0.02 -0.08 0.00 -0.02 3 7 0.16 0.06 -0.12 -0.06 0.00 0.02 0.03 0.01 0.07 4 6 0.08 0.01 -0.12 0.01 0.07 -0.01 0.21 -0.01 -0.09 5 6 -0.08 -0.01 -0.12 0.01 0.07 0.01 -0.21 0.01 -0.09 6 7 -0.16 -0.06 -0.12 -0.06 0.00 -0.02 -0.03 -0.01 0.07 7 1 -0.01 -0.13 -0.14 0.21 -0.62 0.07 -0.40 -0.40 0.11 8 1 0.01 0.13 -0.14 0.21 -0.62 -0.07 0.40 0.40 0.11 9 1 0.00 -0.11 0.04 0.21 -0.01 -0.09 -0.07 0.02 0.16 10 1 0.44 -0.26 0.15 -0.01 0.00 0.00 -0.23 0.14 0.01 11 1 0.00 0.11 0.04 0.21 -0.01 0.09 0.07 -0.02 0.16 12 1 -0.44 0.26 0.15 -0.01 0.00 0.00 0.23 -0.14 0.01 10 11 12 B A A Frequencies -- 939.2896 995.1387 1035.4209 Red. masses -- 3.1834 1.9720 2.2061 Frc consts -- 1.6548 1.1506 1.3935 IR Inten -- 67.4354 0.5058 1.5172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 -0.15 0.05 -0.05 0.03 0.18 0.04 0.06 2 6 -0.06 -0.04 0.15 -0.05 0.05 0.03 -0.18 -0.04 0.06 3 7 0.20 0.04 -0.08 0.02 -0.04 0.00 0.05 0.05 -0.07 4 6 -0.12 0.04 0.04 0.03 0.18 -0.02 -0.06 -0.03 -0.01 5 6 -0.12 0.04 -0.04 -0.03 -0.18 -0.02 0.06 0.03 -0.01 6 7 0.20 0.04 0.08 -0.02 0.04 0.00 -0.05 -0.05 -0.07 7 1 -0.21 -0.41 0.12 -0.27 0.58 -0.10 0.29 0.06 -0.13 8 1 -0.21 -0.41 -0.12 0.27 -0.58 -0.10 -0.29 -0.06 -0.13 9 1 -0.11 -0.05 0.03 -0.10 0.03 -0.08 -0.23 -0.01 0.34 10 1 -0.28 -0.06 0.29 -0.07 -0.06 0.10 -0.35 0.22 0.03 11 1 -0.11 -0.05 -0.03 0.10 -0.03 -0.08 0.23 0.01 0.34 12 1 -0.28 -0.06 -0.29 0.07 0.06 0.10 0.35 -0.22 0.03 13 14 15 B A B Frequencies -- 1047.7189 1105.4339 1225.3194 Red. masses -- 3.7604 1.9434 1.1298 Frc consts -- 2.4320 1.3992 0.9994 IR Inten -- 11.2860 1.2646 14.1202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.24 -0.05 0.18 -0.05 0.01 -0.05 0.02 2 6 -0.07 0.01 -0.24 0.05 -0.18 -0.05 0.01 -0.05 -0.02 3 7 0.12 0.00 0.05 -0.02 0.05 0.02 0.00 0.04 0.00 4 6 -0.08 -0.03 0.18 0.02 0.03 0.01 0.00 0.01 0.02 5 6 -0.08 -0.03 -0.18 -0.02 -0.03 0.01 0.00 0.01 -0.02 6 7 0.12 0.00 -0.05 0.02 -0.05 0.02 0.00 0.04 0.00 7 1 -0.03 -0.06 -0.22 -0.14 0.30 -0.01 0.06 -0.15 -0.01 8 1 -0.03 -0.06 0.22 0.14 -0.30 -0.01 0.06 -0.15 0.01 9 1 0.36 0.05 -0.05 0.26 -0.12 0.36 -0.43 -0.04 0.40 10 1 -0.16 0.26 -0.31 0.06 0.25 -0.27 0.24 0.09 -0.24 11 1 0.36 0.05 0.05 -0.26 0.12 0.36 -0.43 -0.04 -0.40 12 1 -0.16 0.26 0.31 -0.06 -0.25 -0.27 0.24 0.09 0.24 16 17 18 A A B Frequencies -- 1274.7499 1361.9411 1367.1336 Red. masses -- 1.1346 1.3800 1.1918 Frc consts -- 1.0863 1.5081 1.3124 IR Inten -- 8.2841 4.6065 0.8502 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.01 0.12 0.01 0.03 0.05 0.00 0.03 2 6 -0.05 0.04 -0.01 -0.12 -0.01 0.03 0.05 0.00 -0.03 3 7 0.01 0.02 0.00 0.01 -0.02 0.00 -0.01 0.01 -0.06 4 6 0.02 0.00 0.03 0.03 0.00 0.01 -0.03 -0.01 -0.01 5 6 -0.02 0.00 0.03 -0.03 0.00 0.01 -0.03 -0.01 0.01 6 7 -0.01 -0.02 0.00 -0.01 0.02 0.00 -0.01 0.01 0.06 7 1 -0.01 0.02 0.02 0.12 -0.03 -0.06 0.45 0.07 -0.25 8 1 0.01 -0.02 0.02 -0.12 0.03 -0.06 0.45 0.07 0.25 9 1 -0.33 0.03 0.08 0.57 0.00 -0.29 -0.16 0.00 0.08 10 1 0.49 0.05 -0.37 0.18 -0.01 -0.16 -0.37 0.03 0.21 11 1 0.33 -0.03 0.08 -0.57 0.00 -0.29 -0.16 0.00 -0.08 12 1 -0.49 -0.05 -0.37 -0.18 0.01 -0.16 -0.37 0.03 -0.21 19 20 21 B A B Frequencies -- 1384.4986 1398.5492 1472.0853 Red. masses -- 1.3903 1.4010 1.0819 Frc consts -- 1.5702 1.6145 1.3814 IR Inten -- 0.2674 15.3018 8.8722 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.08 -0.03 -0.01 -0.02 -0.04 0.03 0.03 2 6 0.07 0.01 -0.08 0.03 0.01 -0.02 -0.04 0.03 -0.03 3 7 -0.01 -0.01 0.06 -0.02 -0.01 0.08 0.01 0.01 -0.01 4 6 0.02 0.01 -0.03 0.08 0.02 -0.04 -0.01 0.00 -0.01 5 6 0.02 0.01 0.03 -0.08 -0.02 -0.04 -0.01 0.00 0.01 6 7 -0.01 -0.01 -0.06 0.02 0.01 0.08 0.01 0.01 0.01 7 1 -0.39 -0.06 0.25 0.55 0.07 -0.40 0.08 0.01 -0.03 8 1 -0.39 -0.06 -0.25 -0.55 -0.07 -0.40 0.08 0.01 0.03 9 1 -0.15 0.02 0.20 -0.06 0.01 0.09 0.25 0.07 0.41 10 1 -0.38 -0.04 0.23 0.02 -0.05 0.02 0.13 -0.47 0.14 11 1 -0.15 0.02 -0.20 0.06 -0.01 0.09 0.25 0.07 -0.41 12 1 -0.38 -0.04 -0.23 -0.02 0.05 0.02 0.13 -0.47 -0.14 22 23 24 A A B Frequencies -- 1476.0767 1642.4339 1713.4867 Red. masses -- 1.1086 8.7334 6.9145 Frc consts -- 1.4231 13.8807 11.9612 IR Inten -- 5.0957 30.5852 10.7825 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.04 0.02 0.00 -0.01 0.00 0.00 0.01 2 6 0.03 -0.03 0.04 -0.02 0.00 -0.01 0.00 0.00 -0.01 3 7 -0.01 -0.01 0.00 0.20 -0.01 0.30 0.15 -0.01 0.27 4 6 0.02 0.00 0.01 -0.31 -0.02 -0.31 -0.22 -0.01 -0.33 5 6 -0.02 0.00 0.01 0.31 0.02 -0.31 -0.22 -0.01 0.33 6 7 0.01 0.01 0.00 -0.20 0.01 0.30 0.15 -0.01 -0.27 7 1 0.04 0.00 -0.03 -0.18 -0.05 -0.04 0.41 0.11 0.00 8 1 -0.04 0.00 -0.03 0.18 0.05 -0.04 0.41 0.11 0.00 9 1 -0.19 -0.07 -0.45 -0.02 -0.03 -0.15 -0.02 -0.03 -0.11 10 1 -0.12 0.47 -0.12 0.19 0.17 -0.22 0.11 0.14 -0.15 11 1 0.19 0.07 -0.45 0.02 0.03 -0.15 -0.02 -0.03 0.11 12 1 0.12 -0.47 -0.12 -0.19 -0.17 -0.22 0.11 0.14 0.15 25 26 27 A B A Frequencies -- 2999.0242 3009.1798 3079.7884 Red. masses -- 1.0736 1.0678 1.0888 Frc consts -- 5.6894 5.6971 6.0848 IR Inten -- 12.0890 54.2166 60.4588 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.01 0.01 -0.05 -0.02 -0.03 -0.03 0.04 2 6 0.01 -0.05 0.01 0.01 -0.05 0.02 0.03 0.03 0.04 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 -0.02 0.01 0.00 0.01 -0.02 -0.01 -0.03 8 1 0.01 0.00 -0.02 0.01 0.00 -0.01 0.02 0.01 -0.03 9 1 -0.04 0.69 -0.06 -0.04 0.67 -0.06 0.01 -0.08 0.02 10 1 -0.05 -0.05 -0.07 -0.09 -0.09 -0.15 -0.35 -0.28 -0.54 11 1 0.04 -0.69 -0.06 -0.04 0.67 0.06 -0.01 0.08 0.02 12 1 0.05 0.05 -0.07 -0.09 -0.09 0.15 0.35 0.28 -0.54 28 29 30 B B A Frequencies -- 3081.5844 3106.5227 3119.7029 Red. masses -- 1.0955 1.0887 1.0924 Frc consts -- 6.1295 6.1904 6.2641 IR Inten -- 16.5683 13.1581 70.8870 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.03 -0.01 0.05 0.03 0.01 -0.05 5 6 0.00 0.00 0.00 -0.03 -0.01 -0.05 -0.03 -0.01 -0.05 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.01 0.31 0.16 0.61 0.32 0.16 0.61 8 1 0.01 0.00 -0.01 0.31 0.16 -0.61 -0.32 -0.16 0.61 9 1 0.02 -0.19 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 -0.33 -0.27 -0.52 0.01 0.01 0.01 -0.02 -0.01 -0.03 11 1 0.02 -0.19 -0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 12 1 -0.33 -0.27 0.52 0.01 0.01 -0.01 0.02 0.01 -0.03 ------------------- - 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 7 and mass 14.00307 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 7 and mass 14.00307 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 82.05310 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 317.698984 346.345666 620.390503 X 0.999154 0.000000 -0.041123 Y 0.041123 0.000000 0.999154 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.27263 0.25008 0.13961 Rotational constants (GHZ): 5.68066 5.21081 2.90904 Zero-point vibrational energy 259671.4 (Joules/Mol) 62.06294 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 300.21 412.49 765.21 790.39 818.30 (Kelvin) 1137.36 1228.95 1230.83 1342.58 1351.43 1431.78 1489.74 1507.43 1590.47 1762.96 1834.08 1959.53 1967.00 1991.98 2012.20 2118.00 2123.74 2363.09 2465.32 4314.92 4329.53 4431.12 4433.71 4469.59 4488.55 Zero-point correction= 0.098904 (Hartree/Particle) Thermal correction to Energy= 0.103794 Thermal correction to Enthalpy= 0.104738 Thermal correction to Gibbs Free Energy= 0.071502 Sum of electronic and zero-point Energies= -265.482066 Sum of electronic and thermal Energies= -265.477175 Sum of electronic and thermal Enthalpies= -265.476231 Sum of electronic and thermal Free Energies= -265.509467 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.132 17.985 69.951 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.128 Rotational 0.889 2.981 24.349 Vibrational 63.354 12.023 6.474 Vibration 1 0.642 1.827 2.055 Vibration 2 0.684 1.698 1.493 Vibration 3 0.887 1.180 0.583 Vibration 4 0.905 1.141 0.546 Vibration 5 0.925 1.099 0.507 Q Log10(Q) Ln(Q) Total Bot 0.129231D-32 -32.888632 -75.728874 Total V=0 0.401575D+13 12.603767 29.021246 Vib (Bot) 0.945929D-45 -45.024141 -103.671917 Vib (Bot) 1 0.952402D+00 -0.021180 -0.048768 Vib (Bot) 2 0.668227D+00 -0.175076 -0.403128 Vib (Bot) 3 0.300187D+00 -0.522608 -1.203350 Vib (Bot) 4 0.285846D+00 -0.543868 -1.252303 Vib (Bot) 5 0.270938D+00 -0.567130 -1.305866 Vib (V=0) 0.293939D+01 0.468257 1.078202 Vib (V=0) 1 0.157567D+01 0.197466 0.454682 Vib (V=0) 2 0.133458D+01 0.125345 0.288618 Vib (V=0) 3 0.108319D+01 0.034705 0.079912 Vib (V=0) 4 0.107594D+01 0.031788 0.073195 Vib (V=0) 5 0.106869D+01 0.028851 0.066433 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292144D+08 7.465598 17.190174 Rotational 0.467640D+05 4.669912 10.752869 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058207 -0.000046896 0.000035234 2 6 -0.000073645 -0.000012798 -0.000035234 3 7 0.000069237 -0.000030726 -0.000016452 4 6 -0.000031654 0.000084105 0.000033753 5 6 0.000042316 -0.000079278 -0.000033753 6 7 0.000022592 0.000072301 0.000016452 7 1 0.000000200 0.000030587 0.000012988 8 1 0.000023117 -0.000020031 -0.000012988 9 1 -0.000000562 0.000008120 0.000003033 10 1 0.000000560 -0.000000075 -0.000007989 11 1 0.000005731 -0.000005780 -0.000003033 12 1 0.000000314 0.000000470 0.000007989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084105 RMS 0.000035975 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070337 RMS 0.000017947 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 --- 0.00374 0.00937 0.01668 0.03583 0.03704 Eigenvalues --- 0.04525 0.04604 0.05302 0.06044 0.09277 Eigenvalues --- 0.09726 0.10456 0.11539 0.12411 0.13370 Eigenvalues --- 0.19203 0.19966 0.23871 0.24642 0.27597 Eigenvalues --- 0.27786 0.30259 0.32254 0.32368 0.33884 Eigenvalues --- 0.34103 0.34298 0.34404 0.64952 0.66018 Angle between quadratic step and forces= 67.68 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039323 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 6.02D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87458 -0.00003 0.00000 -0.00020 -0.00020 2.87439 R2 2.78065 0.00007 0.00000 0.00030 0.00030 2.78095 R3 2.07386 0.00001 0.00000 0.00003 0.00003 2.07389 R4 2.06125 0.00000 0.00000 -0.00003 -0.00003 2.06122 R5 2.78065 0.00007 0.00000 0.00030 0.00030 2.78095 R6 2.07386 0.00001 0.00000 0.00003 0.00003 2.07389 R7 2.06125 0.00000 0.00000 -0.00003 -0.00003 2.06122 R8 2.40421 0.00001 0.00000 0.00000 0.00000 2.40420 R9 2.80384 -0.00002 0.00000 -0.00005 -0.00005 2.80379 R10 2.05839 0.00002 0.00000 0.00005 0.00005 2.05844 R11 2.40421 0.00001 0.00000 0.00000 0.00000 2.40420 R12 2.05839 0.00002 0.00000 0.00005 0.00005 2.05844 A1 1.97080 -0.00002 0.00000 -0.00023 -0.00023 1.97057 A2 1.93375 0.00000 0.00000 -0.00001 -0.00001 1.93374 A3 1.92847 -0.00001 0.00000 0.00010 0.00010 1.92857 A4 1.86944 0.00000 0.00000 0.00002 0.00002 1.86946 A5 1.89427 0.00001 0.00000 0.00001 0.00001 1.89429 A6 1.86287 0.00000 0.00000 0.00012 0.00012 1.86300 A7 1.97080 -0.00002 0.00000 -0.00023 -0.00023 1.97057 A8 1.93375 0.00000 0.00000 -0.00001 -0.00001 1.93374 A9 1.92847 -0.00001 0.00000 0.00010 0.00010 1.92857 A10 1.86944 0.00000 0.00000 0.00002 0.00002 1.86946 A11 1.89427 0.00001 0.00000 0.00001 0.00001 1.89429 A12 1.86287 0.00000 0.00000 0.00012 0.00012 1.86300 A13 2.00836 0.00002 0.00000 0.00000 0.00000 2.00836 A14 2.14854 0.00000 0.00000 -0.00002 -0.00002 2.14853 A15 2.07484 0.00001 0.00000 0.00003 0.00003 2.07488 A16 2.05962 0.00000 0.00000 0.00000 0.00000 2.05962 A17 2.14854 0.00000 0.00000 -0.00002 -0.00002 2.14853 A18 2.05962 0.00000 0.00000 0.00000 0.00000 2.05962 A19 2.07484 0.00001 0.00000 0.00003 0.00003 2.07488 A20 2.00836 0.00002 0.00000 0.00000 0.00000 2.00836 D1 -0.85453 0.00001 0.00000 -0.00070 -0.00070 -0.85523 D2 1.24249 0.00000 0.00000 -0.00084 -0.00084 1.24165 D3 -2.97974 0.00001 0.00000 -0.00064 -0.00064 -2.98038 D4 1.24249 0.00000 0.00000 -0.00084 -0.00084 1.24165 D5 -2.94367 0.00000 0.00000 -0.00099 -0.00099 -2.94466 D6 -0.88272 0.00000 0.00000 -0.00078 -0.00078 -0.88350 D7 -2.97974 0.00001 0.00000 -0.00064 -0.00064 -2.98038 D8 -0.88272 0.00000 0.00000 -0.00078 -0.00078 -0.88350 D9 1.17823 0.00000 0.00000 -0.00057 -0.00057 1.17766 D10 0.56035 0.00001 0.00000 0.00071 0.00071 0.56106 D11 -1.57316 0.00002 0.00000 0.00086 0.00086 -1.57230 D12 2.70472 0.00001 0.00000 0.00070 0.00070 2.70542 D13 0.56035 0.00001 0.00000 0.00071 0.00071 0.56106 D14 -1.57316 0.00002 0.00000 0.00086 0.00086 -1.57230 D15 2.70472 0.00001 0.00000 0.00070 0.00070 2.70542 D16 -0.00106 -0.00002 0.00000 -0.00054 -0.00054 -0.00160 D17 3.12002 0.00001 0.00000 0.00032 0.00032 3.12034 D18 -0.32558 0.00003 0.00000 0.00052 0.00052 -0.32506 D19 2.83635 0.00000 0.00000 -0.00033 -0.00033 2.83602 D20 2.83635 0.00000 0.00000 -0.00033 -0.00033 2.83602 D21 -0.28489 -0.00003 0.00000 -0.00119 -0.00119 -0.28608 D22 -0.00106 -0.00002 0.00000 -0.00054 -0.00054 -0.00160 D23 3.12002 0.00001 0.00000 0.00032 0.00032 3.12034 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001010 0.001800 YES RMS Displacement 0.000393 0.001200 YES Predicted change in Energy=-8.677621D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5212 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4715 -DE/DX = 0.0001 ! ! R3 R(1,11) 1.0974 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0908 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4715 -DE/DX = 0.0001 ! ! R6 R(2,9) 1.0974 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0908 -DE/DX = 0.0 ! ! R8 R(3,4) 1.2723 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4837 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0893 -DE/DX = 0.0 ! ! R11 R(5,6) 1.2723 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0893 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.9188 -DE/DX = 0.0 ! ! A2 A(2,1,11) 110.7959 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.4932 -DE/DX = 0.0 ! ! A4 A(6,1,11) 107.1108 -DE/DX = 0.0 ! ! A5 A(6,1,12) 108.5338 -DE/DX = 0.0 ! ! A6 A(11,1,12) 106.7348 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.9188 -DE/DX = 0.0 ! ! A8 A(1,2,9) 110.7959 -DE/DX = 0.0 ! ! A9 A(1,2,10) 110.4932 -DE/DX = 0.0 ! ! A10 A(3,2,9) 107.1108 -DE/DX = 0.0 ! ! A11 A(3,2,10) 108.5338 -DE/DX = 0.0 ! ! A12 A(9,2,10) 106.7348 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.0707 -DE/DX = 0.0 ! ! A14 A(3,4,5) 123.1025 -DE/DX = 0.0 ! ! A15 A(3,4,8) 118.8799 -DE/DX = 0.0 ! ! A16 A(5,4,8) 118.0076 -DE/DX = 0.0 ! ! A17 A(4,5,6) 123.1025 -DE/DX = 0.0 ! ! A18 A(4,5,7) 118.0076 -DE/DX = 0.0 ! ! A19 A(6,5,7) 118.8799 -DE/DX = 0.0 ! ! A20 A(1,6,5) 115.0707 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -48.961 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 71.1895 -DE/DX = 0.0 ! ! D3 D(6,1,2,10) -170.7267 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) 71.1895 -DE/DX = 0.0 ! ! D5 D(11,1,2,9) -168.6601 -DE/DX = 0.0 ! ! D6 D(11,1,2,10) -50.5762 -DE/DX = 0.0 ! ! D7 D(12,1,2,3) -170.7267 -DE/DX = 0.0 ! ! D8 D(12,1,2,9) -50.5762 -DE/DX = 0.0 ! ! D9 D(12,1,2,10) 67.5076 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 32.1056 -DE/DX = 0.0 ! ! D11 D(11,1,6,5) -90.1353 -DE/DX = 0.0 ! ! D12 D(12,1,6,5) 154.9692 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 32.1056 -DE/DX = 0.0 ! ! D14 D(9,2,3,4) -90.1353 -DE/DX = 0.0 ! ! D15 D(10,2,3,4) 154.9692 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) -0.0607 -DE/DX = 0.0 ! ! D17 D(2,3,4,8) 178.7639 -DE/DX = 0.0 ! ! D18 D(3,4,5,6) -18.6546 -DE/DX = 0.0 ! ! D19 D(3,4,5,7) 162.5111 -DE/DX = 0.0 ! ! D20 D(8,4,5,6) 162.5111 -DE/DX = 0.0 ! ! D21 D(8,4,5,7) -16.3232 -DE/DX = 0.0 ! ! D22 D(4,5,6,1) -0.0607 -DE/DX = 0.0 ! ! 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605,-0.00010599,-0.00061197,0.00195263,0.00068329,0.00047040,0.0001072 4,0.01045499,-0.00198816,0.00423561,0.09032252,-0.01958421,0.08980954\ \0.00005821,0.00004690,-0.00003523,0.00007364,0.00001280,0.00003523,-0 .00006924,0.00003073,0.00001645,0.00003165,-0.00008410,-0.00003375,-0. 00004232,0.00007928,0.00003375,-0.00002259,-0.00007230,-0.00001645,-0. 00000020,-0.00003059,-0.00001299,-0.00002312,0.00002003,0.00001299,0.0 0000056,-0.00000812,-0.00000303,-0.00000056,0.00000007,0.00000799,-0.0 0000573,0.00000578,0.00000303,-0.00000031,-0.00000047,-0.00000799\\\@ MORNING PEOPLE ARE USUALLY ADMIRED AS EARLY BIRDS. RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS. Job cpu time: 0 days 0 hours 10 minutes 21.5 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 2 15:11:29 2019.