Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/590164/Gau-29417.inp" -scrdir="/scratch/webmo-13362/590164/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 29418. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 28-Mar-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity --------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 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; -------------------------------------- C6H5N2(+1) phenyl diazonium (in water) -------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 N 5 B7 6 A6 1 D5 0 N 8 B8 6 A7 1 D6 0 H 4 B9 5 A8 6 D7 0 H 3 B10 4 A9 5 D8 0 H 2 B11 1 A10 6 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.52 B8 1.17 B9 1.09 B10 1.09 B11 1.09 B12 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 151.07276 A8 120. A9 120. A10 120. A11 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 180. D10 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,6) 1.4245 estimate D2E/DX2 ! ! R3 R(1,13) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,12) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,11) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,10) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.52 estimate D2E/DX2 ! ! R12 R(6,7) 1.09 estimate D2E/DX2 ! ! R13 R(8,9) 1.17 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,13) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,13) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,12) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,12) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,11) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,11) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A19 L(5,8,9,7,-1) 180.0 estimate D2E/DX2 ! ! A20 L(5,8,9,7,-2) 180.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,12) 180.0 estimate D2E/DX2 ! ! D3 D(13,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(13,1,2,12) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(13,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(13,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,11) 180.0 estimate D2E/DX2 ! ! D11 D(12,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(12,2,3,11) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 180.0 estimate D2E/DX2 ! ! D15 D(11,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(11,3,4,10) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(10,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(10,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 67 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 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 1 0 1.233653 0.000000 -1.802250 8 7 0 3.783665 0.000000 -0.760000 9 7 0 4.796915 0.000000 -1.345000 10 1 0 3.411274 0.000000 1.969500 11 1 0 1.233653 0.000000 3.226750 12 1 0 -0.943968 0.000000 1.969500 13 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454536 2.184034 8 N 3.859238 4.369000 3.859238 2.550459 1.520000 9 N 4.981909 5.539000 4.981909 3.619006 2.690000 10 H 3.939000 3.454536 2.184034 1.090000 2.184034 11 H 3.454536 2.184034 1.090000 2.184034 3.454536 12 H 2.184034 1.090000 2.184034 3.454536 3.939000 13 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 N 2.550459 2.754786 0.000000 9 N 3.619006 3.592480 1.170000 0.000000 10 H 3.454536 4.355242 2.754786 3.592480 0.000000 11 H 3.939000 5.029000 4.732519 5.796355 2.514500 12 H 3.454536 4.355242 5.459000 6.629000 4.355242 13 H 2.184034 2.514500 4.732519 5.796355 5.029000 11 12 13 11 H 0.000000 12 H 2.514500 0.000000 13 H 4.355242 2.514500 0.000000 Stoichiometry C6H5N2(1+) Framework group C2V[C2(HCCNN),SGV(C4H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.233653 -1.564950 2 6 0 0.000000 0.000000 -2.277200 3 6 0 -0.000000 -1.233653 -1.564950 4 6 0 0.000000 -1.233653 -0.140450 5 6 0 -0.000000 0.000000 0.571800 6 6 0 0.000000 1.233653 -0.140450 7 1 0 -0.000000 2.177621 0.404550 8 7 0 -0.000000 0.000000 2.091800 9 7 0 -0.000000 0.000000 3.261800 10 1 0 -0.000000 -2.177621 0.404550 11 1 0 0.000000 -2.177621 -2.109950 12 1 0 0.000000 0.000000 -3.367200 13 1 0 0.000000 2.177621 -2.109950 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4832511 1.4197820 1.1277682 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 60 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 303.6189192259 Hartrees. NAtoms= 13 NActive= 13 NUniq= 9 SFac= 2.09D+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. 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= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 1.233653 -1.564950 2 C 2 1.9255 1.100 0.000000 0.000000 -2.277200 3 C 3 1.9255 1.100 -0.000000 -1.233653 -1.564950 4 C 4 1.9255 1.100 0.000000 -1.233653 -0.140450 5 C 5 1.9255 1.100 -0.000000 0.000000 0.571800 6 C 6 1.9255 1.100 0.000000 1.233653 -0.140450 7 H 7 1.4430 1.100 -0.000000 2.177621 0.404550 8 N 8 1.8300 1.100 -0.000000 0.000000 2.091800 9 N 9 1.8300 1.100 -0.000000 -0.000000 3.261800 10 H 10 1.4430 1.100 -0.000000 -2.177621 0.404550 11 H 11 1.4430 1.100 0.000000 -2.177621 -2.109950 12 H 12 1.4430 1.100 0.000000 0.000000 -3.367200 13 H 13 1.4430 1.100 0.000000 2.177621 -2.109950 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 5.61D-04 NBF= 60 12 20 38 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 60 12 20 38 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (B1) Virtual (B1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (B1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (B2) (A2) (B1) (A2) (A1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (A2) (B2) (B1) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=47747758. 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= 4853952. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 159. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1222 207. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 159. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1082 304. EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.00464 SCF Done: E(RB3LYP) = -340.901185854 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0130 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (B1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.58951 -14.56358 -10.34345 -10.26959 -10.26959 Alpha occ. eigenvalues -- -10.25269 -10.24830 -10.24828 -1.18727 -0.92316 Alpha occ. eigenvalues -- -0.84616 -0.79491 -0.74039 -0.66163 -0.62128 Alpha occ. eigenvalues -- -0.55935 -0.54818 -0.54741 -0.53719 -0.49117 Alpha occ. eigenvalues -- -0.48798 -0.46778 -0.41426 -0.41319 -0.39723 Alpha occ. eigenvalues -- -0.31541 -0.29834 Alpha virt. eigenvalues -- -0.15534 -0.14980 -0.05581 -0.04350 -0.01514 Alpha virt. eigenvalues -- 0.09130 0.09808 0.12151 0.13513 0.15776 Alpha virt. eigenvalues -- 0.16013 0.22393 0.25256 0.25773 0.27181 Alpha virt. eigenvalues -- 0.34524 0.41769 0.43526 0.47168 0.48236 Alpha virt. eigenvalues -- 0.48840 0.49130 0.53098 0.53967 0.54252 Alpha virt. eigenvalues -- 0.55842 0.56987 0.57341 0.59179 0.61762 Alpha virt. eigenvalues -- 0.62008 0.62908 0.64033 0.71312 0.71628 Alpha virt. eigenvalues -- 0.77090 0.77423 0.80059 0.80885 0.83456 Alpha virt. eigenvalues -- 0.84149 0.85098 0.89034 0.91066 0.93767 Alpha virt. eigenvalues -- 0.97437 1.04969 1.06903 1.11017 1.11567 Alpha virt. eigenvalues -- 1.18817 1.23593 1.25818 1.35220 1.36837 Alpha virt. eigenvalues -- 1.37980 1.38369 1.39187 1.41800 1.43375 Alpha virt. eigenvalues -- 1.45317 1.46547 1.61951 1.67098 1.69325 Alpha virt. eigenvalues -- 1.70913 1.80661 1.81174 1.82836 1.86775 Alpha virt. eigenvalues -- 1.88764 1.90561 1.94284 1.96307 2.03829 Alpha virt. eigenvalues -- 2.04561 2.06698 2.07023 2.19818 2.21267 Alpha virt. eigenvalues -- 2.22073 2.35791 2.37784 2.44600 2.51113 Alpha virt. eigenvalues -- 2.53762 2.55023 2.58414 2.63042 2.63481 Alpha virt. eigenvalues -- 2.67570 2.74530 2.98876 2.99508 3.25052 Alpha virt. eigenvalues -- 3.36067 3.74435 4.01259 4.04970 4.09811 Alpha virt. eigenvalues -- 4.26559 4.34545 4.63075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.858081 0.513559 -0.027611 -0.034363 -0.017408 0.530307 2 C 0.513559 4.854210 0.513559 -0.032635 -0.031917 -0.032635 3 C -0.027611 0.513559 4.858081 0.530307 -0.017408 -0.034363 4 C -0.034363 -0.032635 0.530307 4.883794 0.484645 -0.049288 5 C -0.017408 -0.031917 -0.017408 0.484645 4.806075 0.484645 6 C 0.530307 -0.032635 -0.034363 -0.049288 0.484645 4.883794 7 H -0.027539 0.003638 0.000114 0.003619 -0.038106 0.361453 8 N 0.002919 -0.000107 0.002919 -0.036837 0.130068 -0.036837 9 N 0.000005 0.000001 0.000005 0.000278 -0.032466 0.000278 10 H 0.000114 0.003638 -0.027539 0.361453 -0.038106 0.003619 11 H 0.003460 -0.033733 0.367411 -0.032282 0.003069 0.000408 12 H -0.034643 0.364951 -0.034643 0.003853 0.000384 0.003853 13 H 0.367411 -0.033733 0.003460 0.000408 0.003069 -0.032282 7 8 9 10 11 12 1 C -0.027539 0.002919 0.000005 0.000114 0.003460 -0.034643 2 C 0.003638 -0.000107 0.000001 0.003638 -0.033733 0.364951 3 C 0.000114 0.002919 0.000005 -0.027539 0.367411 -0.034643 4 C 0.003619 -0.036837 0.000278 0.361453 -0.032282 0.003853 5 C -0.038106 0.130068 -0.032466 -0.038106 0.003069 0.000384 6 C 0.361453 -0.036837 0.000278 0.003619 0.000408 0.003853 7 H 0.476262 -0.005979 0.000128 -0.000090 0.000007 -0.000093 8 N -0.005979 6.249561 0.576886 -0.005979 -0.000047 0.000002 9 N 0.000128 0.576886 6.416216 0.000128 0.000000 -0.000000 10 H -0.000090 -0.005979 0.000128 0.476262 -0.004098 -0.000093 11 H 0.000007 -0.000047 0.000000 -0.004098 0.486446 -0.003509 12 H -0.000093 0.000002 -0.000000 -0.000093 -0.003509 0.492976 13 H -0.004098 -0.000047 0.000000 0.000007 -0.000117 -0.003509 13 1 C 0.367411 2 C -0.033733 3 C 0.003460 4 C 0.000408 5 C 0.003069 6 C -0.032282 7 H -0.004098 8 N -0.000047 9 N 0.000000 10 H 0.000007 11 H -0.000117 12 H -0.003509 13 H 0.486446 Mulliken charges: 1 1 C -0.134292 2 C -0.088796 3 C -0.134292 4 C -0.082953 5 C 0.263458 6 C -0.082953 7 H 0.230684 8 N 0.123476 9 N 0.038542 10 H 0.230684 11 H 0.212985 12 H 0.210471 13 H 0.212985 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078693 2 C 0.121675 3 C 0.078693 4 C 0.147731 5 C 0.263458 6 C 0.147731 8 N 0.123476 9 N 0.038542 Electronic spatial extent (au): = 943.5359 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 1.6400 Tot= 1.6400 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.7703 YY= -31.6135 ZZ= -20.3529 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.1914 YY= 0.9654 ZZ= 12.2260 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.7407 XYY= -0.0000 XXY= 0.0000 XXZ= 7.0304 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.4441 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -44.4273 YYYY= -233.4388 ZZZZ= -711.6171 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -60.7575 XXZZ= -157.7628 YYZZ= -164.9111 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 3.036189192259D+02 E-N=-1.385420440734D+03 KE= 3.365424958065D+02 Symmetry A1 KE= 2.451223564312D+02 Symmetry A2 KE= 2.275583577043D+00 Symmetry B1 KE= 7.852096313717D+00 Symmetry B2 KE= 8.129245948463D+01 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 0.025714514 -0.000000000 0.010528692 2 6 0.019090903 0.000000000 -0.011022138 3 6 0.003739142 -0.000000000 -0.027533769 4 6 0.000670484 0.000000000 0.004210096 5 6 0.004995160 -0.000000000 -0.002883957 6 6 -0.003310808 0.000000000 -0.002685704 7 1 -0.000388138 -0.000000000 0.004140012 8 7 0.064103049 0.000000000 -0.037009913 9 7 -0.122746637 0.000000000 0.070867804 10 1 -0.003779424 -0.000000000 -0.001733869 11 1 0.002910864 0.000000000 -0.004785247 12 1 0.003401312 -0.000000000 -0.001963749 13 1 0.005599577 0.000000000 -0.000128259 ------------------------------------------------------------------- Cartesian Forces: Max 0.122746637 RMS 0.026689292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.141735607 RMS 0.023218052 Search for a local minimum. Step number 1 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.04337 Eigenvalues --- 0.04337 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.23483 0.25000 Eigenvalues --- 0.30367 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.38396 0.38584 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 1.21467 RFO step: Lambda=-4.46340709D-02 EMin= 1.76466778D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.985 Iteration 1 RMS(Cart)= 0.07806866 RMS(Int)= 0.00058282 Iteration 2 RMS(Cart)= 0.00079127 RMS(Int)= 0.00011339 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00011339 ClnCor: largest displacement from symmetrization is 2.46D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.01931 0.00000 -0.04154 -0.04172 2.65019 R2 2.69191 -0.03490 0.00000 -0.07432 -0.07432 2.61759 R3 2.05980 -0.00479 0.00000 -0.01200 -0.01200 2.04780 R4 2.69191 -0.01931 0.00000 -0.04154 -0.04172 2.65019 R5 2.05980 -0.00393 0.00000 -0.00985 -0.00985 2.04995 R6 2.69191 -0.03490 0.00000 -0.07432 -0.07432 2.61759 R7 2.05980 -0.00479 0.00000 -0.01200 -0.01200 2.04780 R8 2.69191 -0.02352 0.00000 -0.04965 -0.04946 2.64245 R9 2.05980 -0.00414 0.00000 -0.01038 -0.01038 2.04942 R10 2.69191 -0.02352 0.00000 -0.04965 -0.04946 2.64245 R11 2.87238 -0.06772 0.00000 -0.19147 -0.19147 2.68092 R12 2.05980 -0.00414 0.00000 -0.01038 -0.01038 2.04942 R13 2.21098 -0.14174 0.00000 -0.11084 -0.11084 2.10014 A1 2.09440 0.00058 0.00000 0.00295 0.00277 2.09717 A2 2.09440 0.00271 0.00000 0.01295 0.01304 2.10744 A3 2.09440 -0.00329 0.00000 -0.01590 -0.01581 2.07858 A4 2.09440 0.00548 0.00000 0.02043 0.02007 2.11446 A5 2.09440 -0.00274 0.00000 -0.01022 -0.01003 2.08436 A6 2.09440 -0.00274 0.00000 -0.01022 -0.01003 2.08436 A7 2.09440 0.00058 0.00000 0.00295 0.00277 2.09717 A8 2.09440 0.00271 0.00000 0.01295 0.01304 2.10744 A9 2.09440 -0.00329 0.00000 -0.01590 -0.01581 2.07858 A10 2.09440 -0.01539 0.00000 -0.05494 -0.05476 2.03964 A11 2.09440 0.00730 0.00000 0.02555 0.02545 2.11985 A12 2.09440 0.00810 0.00000 0.02939 0.02930 2.12370 A13 2.09440 0.02416 0.00000 0.08354 0.08390 2.17830 A14 2.09440 -0.01208 0.00000 -0.04177 -0.04195 2.05244 A15 2.09440 -0.01208 0.00000 -0.04177 -0.04195 2.05244 A16 2.09440 -0.01539 0.00000 -0.05494 -0.05476 2.03964 A17 2.09440 0.00730 0.00000 0.02555 0.02545 2.11985 A18 2.09440 0.00810 0.00000 0.02939 0.02930 2.12370 A19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.141736 0.000450 NO RMS Force 0.023218 0.000300 NO Maximum Displacement 0.350206 0.001800 NO RMS Displacement 0.078159 0.001200 NO Predicted change in Energy=-2.431945D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049305 -0.000000 -0.014440 2 6 0 0.063376 -0.000000 1.387910 3 6 0 1.270811 -0.000000 2.101271 4 6 0 2.479173 -0.000000 1.424101 5 6 0 2.420529 0.000000 0.027007 6 6 0 1.239932 0.000000 -0.722328 7 1 0 1.253651 0.000000 -1.806748 8 7 0 3.649141 0.000000 -0.682333 9 7 0 4.611594 0.000000 -1.238005 10 1 0 3.425168 -0.000000 1.954431 11 1 0 1.274072 -0.000000 3.184916 12 1 0 -0.876079 -0.000000 1.930304 13 1 0 -0.887529 -0.000000 -0.559087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402421 0.000000 3 C 2.443013 1.402421 0.000000 4 C 2.823767 2.416069 1.385171 0.000000 5 C 2.371586 2.721806 2.371586 1.398325 0.000000 6 C 1.385171 2.416069 2.823767 2.478483 1.398325 7 H 2.159355 3.409192 3.908056 3.455473 2.173537 8 N 3.661271 4.140485 3.661271 2.409541 1.418679 9 N 4.723515 5.251830 4.723515 3.410869 2.530024 10 H 3.908056 3.409192 2.159355 1.084507 2.173537 11 H 3.425775 2.166799 1.083651 2.133715 3.359577 12 H 2.153687 1.084789 2.153687 3.393222 3.806595 13 H 1.083651 2.166799 3.425775 3.907393 3.359577 6 7 8 9 10 6 C 0.000000 7 H 1.084507 0.000000 8 N 2.409541 2.646259 0.000000 9 N 3.410869 3.405767 1.111344 0.000000 10 H 3.455473 4.343035 2.646259 3.405767 0.000000 11 H 3.907393 4.991706 4.538344 5.540874 2.478166 12 H 3.393222 4.301314 5.225274 6.336618 4.301314 13 H 2.133715 2.478166 4.538344 5.540874 4.991706 11 12 13 11 H 0.000000 12 H 2.489418 0.000000 13 H 4.323203 2.489418 0.000000 Stoichiometry C6H5N2(1+) Framework group C2V[C2(HCCNN),SGV(C4H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.221506 -1.487464 2 6 0 -0.000000 0.000000 -2.176453 3 6 0 -0.000000 -1.221506 -1.487464 4 6 0 0.000000 -1.239241 -0.102407 5 6 0 0.000000 0.000000 0.545353 6 6 0 0.000000 1.239241 -0.102407 7 1 0 -0.000000 2.171517 0.451684 8 7 0 0.000000 0.000000 1.964032 9 7 0 0.000000 0.000000 3.075376 10 1 0 -0.000000 -2.171517 0.451684 11 1 0 0.000000 -2.161601 -2.026463 12 1 0 -0.000000 0.000000 -3.261242 13 1 0 0.000000 2.161601 -2.026463 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5178368 1.5830609 1.2301362 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 60 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 313.6986940845 Hartrees. NAtoms= 13 NActive= 13 NUniq= 9 SFac= 2.09D+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. 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= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.000000 1.221506 -1.487464 2 C 2 1.9255 1.100 -0.000000 -0.000000 -2.176453 3 C 3 1.9255 1.100 -0.000000 -1.221506 -1.487464 4 C 4 1.9255 1.100 0.000000 -1.239241 -0.102407 5 C 5 1.9255 1.100 0.000000 0.000000 0.545353 6 C 6 1.9255 1.100 0.000000 1.239241 -0.102407 7 H 7 1.4430 1.100 -0.000000 2.171517 0.451684 8 N 8 1.8300 1.100 0.000000 0.000000 1.964032 9 N 9 1.8300 1.100 0.000000 0.000000 3.075376 10 H 10 1.4430 1.100 -0.000000 -2.171517 0.451684 11 H 11 1.4430 1.100 0.000000 -2.161601 -2.026463 12 H 12 1.4430 1.100 -0.000000 0.000000 -3.261242 13 H 13 1.4430 1.100 0.000000 2.161601 -2.026463 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 4.98D-04 NBF= 60 12 20 38 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 60 12 20 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/590164/Gau-29418.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (B1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=47747758. 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= 4687500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1242. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 849 126. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1242. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 978 362. Error on total polarization charges = 0.00454 SCF Done: E(RB3LYP) = -340.926520522 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0102 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 -0.001210261 -0.000000000 0.003002801 2 6 0.000511387 0.000000000 -0.000295249 3 6 -0.003205632 -0.000000000 -0.000453284 4 6 0.003990202 0.000000000 0.004941966 5 6 0.021533967 -0.000000000 -0.012432642 6 6 -0.002284767 0.000000000 -0.005926599 7 1 0.001368176 -0.000000000 0.000945147 8 7 -0.017364327 0.000000000 0.010025299 9 7 -0.001747741 0.000000000 0.001009058 10 1 -0.000134433 -0.000000000 -0.001657449 11 1 -0.000740921 0.000000000 0.000247967 12 1 -0.000130444 -0.000000000 0.000075312 13 1 -0.000585206 0.000000000 0.000517673 ------------------------------------------------------------------- Cartesian Forces: Max 0.021533967 RMS 0.005390297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022068714 RMS 0.003127609 Search for a local minimum. Step number 2 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.53D-02 DEPred=-2.43D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9999D-01 Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.04337 Eigenvalues --- 0.04337 0.15983 0.16000 0.16000 0.16000 Eigenvalues --- 0.16058 0.21996 0.22000 0.24064 0.25000 Eigenvalues --- 0.26859 0.34804 0.34813 0.34813 0.34813 Eigenvalues --- 0.34844 0.38341 0.38465 0.41787 0.41790 Eigenvalues --- 0.41790 0.45661 1.24624 RFO step: Lambda=-1.55874816D-03 EMin= 1.76466778D-02 Quartic linear search produced a step of 0.07923. Iteration 1 RMS(Cart)= 0.01351988 RMS(Int)= 0.00002116 Iteration 2 RMS(Cart)= 0.00002013 RMS(Int)= 0.00001066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001066 ClnCor: largest displacement from symmetrization is 3.09D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65019 -0.00071 -0.00331 0.00082 -0.00251 2.64769 R2 2.61759 0.00311 -0.00589 0.01363 0.00774 2.62533 R3 2.04780 0.00025 -0.00095 0.00173 0.00078 2.04859 R4 2.65019 -0.00071 -0.00331 0.00082 -0.00251 2.64769 R5 2.04995 0.00015 -0.00078 0.00127 0.00049 2.05044 R6 2.61759 0.00311 -0.00589 0.01363 0.00774 2.62533 R7 2.04780 0.00025 -0.00095 0.00173 0.00078 2.04859 R8 2.64245 0.00358 -0.00392 0.01348 0.00958 2.65203 R9 2.04942 -0.00093 -0.00082 -0.00202 -0.00284 2.04658 R10 2.64245 0.00358 -0.00392 0.01348 0.00958 2.65203 R11 2.68092 -0.02207 -0.01517 -0.06150 -0.07667 2.60424 R12 2.04942 -0.00093 -0.00082 -0.00202 -0.00284 2.04658 R13 2.10014 -0.00202 -0.00878 0.00456 -0.00422 2.09591 A1 2.09717 0.00074 0.00022 0.00231 0.00252 2.09968 A2 2.10744 -0.00113 0.00103 -0.00797 -0.00693 2.10051 A3 2.07858 0.00039 -0.00125 0.00565 0.00441 2.08299 A4 2.11446 0.00098 0.00159 0.00080 0.00236 2.11682 A5 2.08436 -0.00049 -0.00079 -0.00040 -0.00118 2.08318 A6 2.08436 -0.00049 -0.00079 -0.00040 -0.00118 2.08318 A7 2.09717 0.00074 0.00022 0.00231 0.00252 2.09968 A8 2.10744 -0.00113 0.00103 -0.00797 -0.00693 2.10051 A9 2.07858 0.00039 -0.00125 0.00565 0.00441 2.08299 A10 2.03964 -0.00131 -0.00434 0.00010 -0.00422 2.03542 A11 2.11985 0.00207 0.00202 0.00963 0.01163 2.13148 A12 2.12370 -0.00076 0.00232 -0.00973 -0.00741 2.11628 A13 2.17830 0.00016 0.00665 -0.00562 0.00106 2.17936 A14 2.05244 -0.00008 -0.00332 0.00281 -0.00053 2.05191 A15 2.05244 -0.00008 -0.00332 0.00281 -0.00053 2.05191 A16 2.03964 -0.00131 -0.00434 0.00010 -0.00422 2.03542 A17 2.11985 0.00207 0.00202 0.00963 0.01163 2.13148 A18 2.12370 -0.00076 0.00232 -0.00973 -0.00741 2.11628 A19 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.022069 0.000450 NO RMS Force 0.003128 0.000300 NO Maximum Displacement 0.054590 0.001800 NO RMS Displacement 0.013519 0.001200 NO Predicted change in Energy=-1.023502D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052719 -0.000000 -0.016013 2 6 0 0.068427 -0.000000 1.384994 3 6 0 1.273880 -0.000000 2.099101 4 6 0 2.488315 -0.000000 1.424410 5 6 0 2.428716 0.000000 0.022280 6 6 0 1.244235 -0.000000 -0.730399 7 1 0 1.266535 0.000000 -1.813172 8 7 0 3.622189 0.000000 -0.666772 9 7 0 4.582706 0.000000 -1.221326 10 1 0 3.437174 0.000000 1.946485 11 1 0 1.268357 -0.000000 3.183152 12 1 0 -0.871250 -0.000000 1.927516 13 1 0 -0.888858 -0.000000 -0.553255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401095 0.000000 3 C 2.442323 1.401095 0.000000 4 C 2.829655 2.420209 1.389266 0.000000 5 C 2.376306 2.725427 2.376306 1.403396 0.000000 6 C 1.389266 2.420209 2.829655 2.488159 1.403396 7 H 2.168670 3.415220 3.912280 3.460446 2.172453 8 N 3.628307 4.103531 3.628307 2.378805 1.378105 9 N 4.687597 5.212640 4.687597 3.374373 2.487214 10 H 3.912280 3.415220 2.168670 1.083003 2.172453 11 H 3.422343 2.161760 1.084065 2.140437 3.367126 12 H 2.151981 1.085045 2.151981 3.397027 3.810472 13 H 1.084065 2.161760 3.422343 3.913625 3.367126 6 7 8 9 10 6 C 0.000000 7 H 1.083003 0.000000 8 N 2.378805 2.619798 0.000000 9 N 3.374373 3.368571 1.109109 0.000000 10 H 3.460446 4.341278 2.619798 3.368571 0.000000 11 H 3.913625 4.996324 4.512476 5.512199 2.496619 12 H 3.397027 4.308465 5.188577 6.297686 4.308465 13 H 2.140437 2.496619 4.512476 5.512199 4.996324 11 12 13 11 H 0.000000 12 H 2.480834 0.000000 13 H 4.314431 2.480834 0.000000 Stoichiometry C6H5N2(1+) Framework group C2V[C2(HCCNN),SGV(C4H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.221161 -1.480169 2 6 0 -0.000000 0.000000 -2.167068 3 6 0 -0.000000 -1.221161 -1.480169 4 6 0 0.000000 -1.244079 -0.091092 5 6 0 0.000000 0.000000 0.558358 6 6 0 0.000000 1.244079 -0.091092 7 1 0 -0.000000 2.170639 0.469606 8 7 0 0.000000 0.000000 1.936463 9 7 0 0.000000 0.000000 3.045572 10 1 0 -0.000000 -2.170639 0.469606 11 1 0 0.000000 -2.157216 -2.026977 12 1 0 -0.000000 0.000000 -3.252114 13 1 0 0.000000 2.157216 -2.026977 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5044795 1.6080784 1.2445079 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 60 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 314.7757847457 Hartrees. NAtoms= 13 NActive= 13 NUniq= 9 SFac= 2.09D+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. 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= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.000000 1.221161 -1.480169 2 C 2 1.9255 1.100 -0.000000 -0.000000 -2.167068 3 C 3 1.9255 1.100 -0.000000 -1.221161 -1.480169 4 C 4 1.9255 1.100 0.000000 -1.244079 -0.091092 5 C 5 1.9255 1.100 0.000000 -0.000000 0.558358 6 C 6 1.9255 1.100 0.000000 1.244079 -0.091092 7 H 7 1.4430 1.100 -0.000000 2.170639 0.469606 8 N 8 1.8300 1.100 -0.000000 0.000000 1.936463 9 N 9 1.8300 1.100 0.000000 0.000000 3.045572 10 H 10 1.4430 1.100 -0.000000 -2.170639 0.469606 11 H 11 1.4430 1.100 -0.000000 -2.157216 -2.026977 12 H 12 1.4430 1.100 -0.000000 0.000000 -3.252114 13 H 13 1.4430 1.100 0.000000 2.157216 -2.026977 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 5.08D-04 NBF= 60 12 20 38 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 60 12 20 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/590164/Gau-29418.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (B1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (B2) (B1) (A1) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=47747758. 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= 4657548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 512. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 1233 166. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 512. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1165 208. Error on total polarization charges = 0.00449 SCF Done: E(RB3LYP) = -340.927533617 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0100 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 0.000963356 -0.000000000 -0.001487312 2 6 0.000455765 0.000000000 -0.000263136 3 6 0.001769729 -0.000000000 -0.000090635 4 6 -0.003826478 0.000000000 0.004106794 5 6 0.005625117 -0.000000000 -0.003247663 6 6 -0.005469826 0.000000000 0.001260430 7 1 0.000489584 -0.000000000 0.000026761 8 7 -0.008139524 0.000000000 0.004699357 9 7 0.007972407 0.000000000 -0.004602871 10 1 0.000221617 -0.000000000 -0.000437373 11 1 -0.000054682 0.000000000 0.000009015 12 1 0.000028084 -0.000000000 -0.000016214 13 1 -0.000035148 0.000000000 0.000042848 ------------------------------------------------------------------- Cartesian Forces: Max 0.008139524 RMS 0.002704846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009205742 RMS 0.001461349 Search for a local minimum. Step number 3 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.01D-03 DEPred=-1.02D-03 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 8.25D-02 DXNew= 8.4853D-01 2.4746D-01 Trust test= 9.90D-01 RLast= 8.25D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.04337 Eigenvalues --- 0.04337 0.15509 0.16000 0.16000 0.16000 Eigenvalues --- 0.16034 0.21862 0.22000 0.23039 0.25000 Eigenvalues --- 0.28248 0.34799 0.34813 0.34813 0.34813 Eigenvalues --- 0.34841 0.38478 0.38770 0.41790 0.41790 Eigenvalues --- 0.44390 0.44814 1.35783 RFO step: Lambda=-1.63833783D-04 EMin= 1.76466778D-02 Quartic linear search produced a step of 0.00585. Iteration 1 RMS(Cart)= 0.00181513 RMS(Int)= 0.00000536 Iteration 2 RMS(Cart)= 0.00000736 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 ClnCor: largest displacement from symmetrization is 3.94D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64769 0.00019 -0.00001 -0.00031 -0.00033 2.64735 R2 2.62533 -0.00181 0.00005 -0.00456 -0.00451 2.62082 R3 2.04859 0.00001 0.00000 -0.00006 -0.00005 2.04853 R4 2.64769 0.00019 -0.00001 -0.00031 -0.00033 2.64735 R5 2.05044 -0.00003 0.00000 -0.00017 -0.00016 2.05027 R6 2.62533 -0.00181 0.00005 -0.00456 -0.00451 2.62082 R7 2.04859 0.00001 0.00000 -0.00006 -0.00005 2.04853 R8 2.65203 0.00304 0.00006 0.00735 0.00741 2.65944 R9 2.04658 -0.00002 -0.00002 -0.00029 -0.00031 2.04627 R10 2.65203 0.00304 0.00006 0.00735 0.00741 2.65944 R11 2.60424 -0.00019 -0.00045 -0.00650 -0.00694 2.59730 R12 2.04658 -0.00002 -0.00002 -0.00029 -0.00031 2.04627 R13 2.09591 0.00921 -0.00002 0.00637 0.00635 2.10226 A1 2.09968 -0.00009 0.00001 -0.00087 -0.00085 2.09883 A2 2.10051 -0.00001 -0.00004 0.00003 -0.00001 2.10050 A3 2.08299 0.00010 0.00003 0.00084 0.00086 2.08386 A4 2.11682 0.00071 0.00001 0.00241 0.00242 2.11923 A5 2.08318 -0.00035 -0.00001 -0.00120 -0.00121 2.08198 A6 2.08318 -0.00035 -0.00001 -0.00120 -0.00121 2.08198 A7 2.09968 -0.00009 0.00001 -0.00087 -0.00085 2.09883 A8 2.10051 -0.00001 -0.00004 0.00003 -0.00001 2.10050 A9 2.08299 0.00010 0.00003 0.00084 0.00086 2.08386 A10 2.03542 0.00087 -0.00002 0.00326 0.00324 2.03866 A11 2.13148 0.00007 0.00007 0.00186 0.00193 2.13341 A12 2.11628 -0.00094 -0.00004 -0.00513 -0.00517 2.11111 A13 2.17936 -0.00227 0.00001 -0.00720 -0.00719 2.17217 A14 2.05191 0.00114 -0.00000 0.00360 0.00359 2.05551 A15 2.05191 0.00114 -0.00000 0.00360 0.00359 2.05551 A16 2.03542 0.00087 -0.00002 0.00326 0.00324 2.03866 A17 2.13148 0.00007 0.00007 0.00186 0.00193 2.13341 A18 2.11628 -0.00094 -0.00004 -0.00513 -0.00517 2.11111 A19 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 A20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.009206 0.000450 NO RMS Force 0.001461 0.000300 NO Maximum Displacement 0.006149 0.001800 NO RMS Displacement 0.001815 0.001200 NO Predicted change in Energy=-8.213756D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052259 -0.000000 -0.016529 2 6 0 0.069658 -0.000000 1.384283 3 6 0 1.274097 -0.000000 2.099757 4 6 0 2.486681 -0.000000 1.426655 5 6 0 2.431970 0.000000 0.020402 6 6 0 1.241475 -0.000000 -0.730107 7 1 0 1.265477 0.000000 -1.812679 8 7 0 3.622261 0.000000 -0.666813 9 7 0 4.585686 0.000000 -1.223047 10 1 0 3.436218 0.000000 1.947154 11 1 0 1.267254 -0.000000 3.183772 12 1 0 -0.869944 -0.000000 1.926762 13 1 0 -0.889947 -0.000000 -0.552610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400920 0.000000 3 C 2.443676 1.400920 0.000000 4 C 2.830052 2.417395 1.386877 0.000000 5 C 2.379997 2.727763 2.379997 1.407317 0.000000 6 C 1.386877 2.417395 2.830052 2.490413 1.407317 7 H 2.167500 3.413291 3.912446 3.461882 2.172761 8 N 3.628744 4.102193 3.628744 2.381627 1.374430 9 N 4.691231 5.214661 4.691231 3.380346 2.486898 10 H 3.912446 3.413291 2.167500 1.082839 2.172761 11 H 3.423177 2.161573 1.084037 2.138800 3.370975 12 H 2.151008 1.084958 2.151008 3.393677 3.812721 13 H 1.084037 2.161573 3.423177 3.913964 3.370975 6 7 8 9 10 6 C 0.000000 7 H 1.082839 0.000000 8 N 2.381627 2.620580 0.000000 9 N 3.380346 3.372159 1.112468 0.000000 10 H 3.461882 4.341482 2.620580 3.372159 0.000000 11 H 3.913964 4.996452 4.513653 5.516525 2.496723 12 H 3.393677 4.306210 5.187151 6.299619 4.306210 13 H 2.138800 2.496723 4.513653 5.516525 4.996452 11 12 13 11 H 0.000000 12 H 2.479453 0.000000 13 H 4.314403 2.479453 0.000000 Stoichiometry C6H5N2(1+) Framework group C2V[C2(HCCNN),SGV(C4H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.221838 -1.480678 2 6 0 0.000000 0.000000 -2.166016 3 6 0 -0.000000 -1.221838 -1.480678 4 6 0 0.000000 -1.245207 -0.093997 5 6 0 -0.000000 0.000000 0.561747 6 6 0 0.000000 1.245207 -0.093997 7 1 0 -0.000000 2.170741 0.468076 8 7 0 -0.000000 0.000000 1.936177 9 7 0 -0.000000 0.000000 3.048645 10 1 0 -0.000000 -2.170741 0.468076 11 1 0 0.000000 -2.157202 -2.028611 12 1 0 0.000000 0.000000 -3.250974 13 1 0 0.000000 2.157202 -2.028611 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4980244 1.6066010 1.2432931 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 60 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 314.6454421399 Hartrees. NAtoms= 13 NActive= 13 NUniq= 9 SFac= 2.09D+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. 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= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 1.221838 -1.480678 2 C 2 1.9255 1.100 0.000000 -0.000000 -2.166016 3 C 3 1.9255 1.100 -0.000000 -1.221838 -1.480678 4 C 4 1.9255 1.100 -0.000000 -1.245207 -0.093997 5 C 5 1.9255 1.100 -0.000000 0.000000 0.561747 6 C 6 1.9255 1.100 0.000000 1.245207 -0.093997 7 H 7 1.4430 1.100 -0.000000 2.170741 0.468076 8 N 8 1.8300 1.100 -0.000000 -0.000000 1.936177 9 N 9 1.8300 1.100 -0.000000 -0.000000 3.048645 10 H 10 1.4430 1.100 -0.000000 -2.170741 0.468076 11 H 11 1.4430 1.100 0.000000 -2.157202 -2.028611 12 H 12 1.4430 1.100 0.000000 0.000000 -3.250974 13 H 13 1.4430 1.100 0.000000 2.157202 -2.028611 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 5.06D-04 NBF= 60 12 20 38 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 60 12 20 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/590164/Gau-29418.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (B1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=47747758. 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= 4657548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 511. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 969 390. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 511. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1063 299. Error on total polarization charges = 0.00449 SCF Done: E(RB3LYP) = -340.927630818 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0101 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 0.000100495 -0.000000000 -0.000709016 2 6 -0.000332107 0.000000000 0.000191742 3 6 0.000664274 -0.000000000 0.000267477 4 6 -0.001441786 0.000000000 0.000599928 5 6 0.001585592 -0.000000000 -0.000915442 6 6 -0.001240446 0.000000000 0.000948659 7 1 0.000242242 -0.000000000 -0.000166125 8 7 -0.000305976 0.000000000 0.000176656 9 7 0.000629007 0.000000000 -0.000363158 10 1 0.000264990 -0.000000000 -0.000126725 11 1 -0.000057368 0.000000000 0.000017764 12 1 -0.000064847 -0.000000000 0.000037439 13 1 -0.000044068 0.000000000 0.000040800 ------------------------------------------------------------------- Cartesian Forces: Max 0.001585592 RMS 0.000512407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000922099 RMS 0.000273113 Search for a local minimum. Step number 4 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.72D-05 DEPred=-8.21D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 8.4853D-01 6.0795D-02 Trust test= 1.18D+00 RLast= 2.03D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.04337 Eigenvalues --- 0.04337 0.14054 0.16000 0.16000 0.16000 Eigenvalues --- 0.16039 0.20083 0.22000 0.22232 0.25000 Eigenvalues --- 0.30845 0.34812 0.34813 0.34813 0.34837 Eigenvalues --- 0.34938 0.38478 0.38534 0.41547 0.41790 Eigenvalues --- 0.41790 0.47151 1.36666 RFO step: Lambda=-9.72688850D-06 EMin= 1.76466778D-02 Quartic linear search produced a step of 0.23175. Iteration 1 RMS(Cart)= 0.00119671 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 ClnCor: largest displacement from symmetrization is 4.01D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64735 0.00035 -0.00008 0.00090 0.00082 2.64818 R2 2.62082 -0.00016 -0.00105 0.00027 -0.00077 2.62004 R3 2.04853 0.00002 -0.00001 0.00004 0.00003 2.04856 R4 2.64735 0.00035 -0.00008 0.00090 0.00082 2.64818 R5 2.05027 0.00007 -0.00004 0.00026 0.00022 2.05050 R6 2.62082 -0.00016 -0.00105 0.00027 -0.00077 2.62004 R7 2.04853 0.00002 -0.00001 0.00004 0.00003 2.04856 R8 2.65944 0.00060 0.00172 0.00030 0.00202 2.66146 R9 2.04627 0.00017 -0.00007 0.00057 0.00050 2.04677 R10 2.65944 0.00060 0.00172 0.00030 0.00202 2.66146 R11 2.59730 0.00037 -0.00161 0.00075 -0.00086 2.59644 R12 2.04627 0.00017 -0.00007 0.00057 0.00050 2.04677 R13 2.10226 0.00073 0.00147 -0.00086 0.00061 2.10287 A1 2.09883 -0.00004 -0.00020 -0.00009 -0.00029 2.09854 A2 2.10050 -0.00004 -0.00000 -0.00033 -0.00033 2.10018 A3 2.08386 0.00008 0.00020 0.00042 0.00062 2.08447 A4 2.11923 -0.00012 0.00056 -0.00104 -0.00049 2.11875 A5 2.08198 0.00006 -0.00028 0.00052 0.00024 2.08222 A6 2.08198 0.00006 -0.00028 0.00052 0.00024 2.08222 A7 2.09883 -0.00004 -0.00020 -0.00009 -0.00029 2.09854 A8 2.10050 -0.00004 -0.00000 -0.00033 -0.00033 2.10018 A9 2.08386 0.00008 0.00020 0.00042 0.00062 2.08447 A10 2.03866 0.00056 0.00075 0.00203 0.00278 2.04144 A11 2.13341 -0.00004 0.00045 0.00031 0.00076 2.13417 A12 2.11111 -0.00053 -0.00120 -0.00234 -0.00354 2.10758 A13 2.17217 -0.00092 -0.00167 -0.00283 -0.00449 2.16767 A14 2.05551 0.00046 0.00083 0.00142 0.00225 2.05776 A15 2.05551 0.00046 0.00083 0.00142 0.00225 2.05776 A16 2.03866 0.00056 0.00075 0.00203 0.00278 2.04144 A17 2.13341 -0.00004 0.00045 0.00031 0.00076 2.13417 A18 2.11111 -0.00053 -0.00120 -0.00234 -0.00354 2.10758 A19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000922 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.003752 0.001800 NO RMS Displacement 0.001197 0.001200 YES Predicted change in Energy=-8.349271D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051628 -0.000000 -0.016410 2 6 0 0.068691 -0.000000 1.384841 3 6 0 1.273679 -0.000000 2.100244 4 6 0 2.485546 -0.000000 1.426694 5 6 0 2.433955 0.000000 0.019255 6 6 0 1.240873 -0.000000 -0.729143 7 1 0 1.266279 0.000000 -1.811947 8 7 0 3.623854 0.000000 -0.667733 9 7 0 4.587560 0.000000 -1.224129 10 1 0 3.435985 0.000000 1.946094 11 1 0 1.266745 -0.000000 3.184274 12 1 0 -0.871014 -0.000000 1.927380 13 1 0 -0.890637 -0.000000 -0.552420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401356 0.000000 3 C 2.444102 1.401356 0.000000 4 C 2.829577 2.417218 1.386468 0.000000 5 C 2.382594 2.731172 2.382594 1.408383 0.000000 6 C 1.386468 2.417218 2.829577 2.489345 1.408383 7 H 2.167794 3.413748 3.912198 3.460550 2.171812 8 N 3.631119 4.105149 3.631119 2.383772 1.373977 9 N 4.693960 5.217940 4.693960 3.383093 2.486768 10 H 3.912198 3.413748 2.167794 1.083102 2.171812 11 H 3.423578 2.161780 1.084052 2.138823 3.373385 12 H 2.151648 1.085077 2.151648 3.393697 3.816249 13 H 1.084052 2.161780 3.423578 3.913502 3.373385 6 7 8 9 10 6 C 0.000000 7 H 1.083102 0.000000 8 N 2.383772 2.620570 0.000000 9 N 3.383093 3.372897 1.112791 0.000000 10 H 3.460550 4.339412 2.620570 3.372897 0.000000 11 H 3.913502 4.996221 4.515963 5.519223 2.497738 12 H 3.393697 4.307039 5.190226 6.303018 4.307039 13 H 2.138823 2.497738 4.515963 5.519223 4.996221 11 12 13 11 H 0.000000 12 H 2.479878 0.000000 13 H 4.314763 2.479878 0.000000 Stoichiometry C6H5N2(1+) Framework group C2V[C2(HCCNN),SGV(C4H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.222051 -1.481535 2 6 0 -0.000000 0.000000 -2.167383 3 6 0 -0.000000 -1.222051 -1.481535 4 6 0 0.000000 -1.244673 -0.095251 5 6 0 0.000000 0.000000 0.563789 6 6 0 0.000000 1.244673 -0.095251 7 1 0 -0.000000 2.169706 0.468153 8 7 0 0.000000 0.000000 1.937766 9 7 0 0.000000 0.000000 3.050557 10 1 0 -0.000000 -2.169706 0.468153 11 1 0 0.000000 -2.157381 -2.029554 12 1 0 -0.000000 0.000000 -3.252461 13 1 0 0.000000 2.157381 -2.029554 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4996342 1.6043977 1.2420553 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 60 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 314.5485483783 Hartrees. NAtoms= 13 NActive= 13 NUniq= 9 SFac= 2.09D+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. 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= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 1.222051 -1.481535 2 C 2 1.9255 1.100 0.000000 0.000000 -2.167383 3 C 3 1.9255 1.100 -0.000000 -1.222051 -1.481535 4 C 4 1.9255 1.100 0.000000 -1.244673 -0.095251 5 C 5 1.9255 1.100 -0.000000 0.000000 0.563789 6 C 6 1.9255 1.100 0.000000 1.244673 -0.095251 7 H 7 1.4430 1.100 0.000000 2.169706 0.468153 8 N 8 1.8300 1.100 -0.000000 0.000000 1.937766 9 N 9 1.8300 1.100 0.000000 -0.000000 3.050557 10 H 10 1.4430 1.100 -0.000000 -2.169706 0.468153 11 H 11 1.4430 1.100 0.000000 -2.157381 -2.029554 12 H 12 1.4430 1.100 0.000000 -0.000000 -3.252461 13 H 13 1.4430 1.100 0.000000 2.157381 -2.029554 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 5.06D-04 NBF= 60 12 20 38 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 60 12 20 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/590164/Gau-29418.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (B1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=47747758. 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= 4657548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 512. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 1133 829. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 512. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 970 370. Error on total polarization charges = 0.00449 SCF Done: E(RB3LYP) = -340.927639350 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0101 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 0.000071392 -0.000000000 -0.000106773 2 6 -0.000059553 0.000000000 0.000034383 3 6 0.000128164 -0.000000000 -0.000008441 4 6 -0.000169535 0.000000000 -0.000113850 5 6 -0.000025102 -0.000000000 0.000014492 6 6 0.000013829 0.000000000 0.000203747 7 1 -0.000018891 -0.000000000 -0.000040011 8 7 -0.000022485 0.000000000 0.000012982 9 7 0.000019240 0.000000000 -0.000011108 10 1 0.000025205 -0.000000000 0.000036366 11 1 0.000012351 0.000000000 -0.000004892 12 1 0.000014972 -0.000000000 -0.000008644 13 1 0.000010412 0.000000000 -0.000008250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203747 RMS 0.000057223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103248 RMS 0.000032123 Search for a local minimum. Step number 5 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.53D-06 DEPred=-8.35D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.26D-03 DXNew= 8.4853D-01 2.7785D-02 Trust test= 1.02D+00 RLast= 9.26D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.04337 Eigenvalues --- 0.04337 0.14305 0.16000 0.16000 0.16000 Eigenvalues --- 0.16036 0.19191 0.22000 0.22210 0.25000 Eigenvalues --- 0.29783 0.34734 0.34813 0.34813 0.34819 Eigenvalues --- 0.34865 0.38473 0.39216 0.41790 0.41790 Eigenvalues --- 0.42153 0.48127 1.36734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.70063762D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02169 -0.02169 Iteration 1 RMS(Cart)= 0.00011815 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.99D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64818 0.00003 0.00002 0.00008 0.00010 2.64828 R2 2.62004 -0.00010 -0.00002 -0.00022 -0.00024 2.61981 R3 2.04856 -0.00000 0.00000 -0.00001 -0.00001 2.04855 R4 2.64818 0.00003 0.00002 0.00008 0.00010 2.64828 R5 2.05050 -0.00002 0.00000 -0.00005 -0.00005 2.05045 R6 2.62004 -0.00010 -0.00002 -0.00022 -0.00024 2.61981 R7 2.04856 -0.00000 0.00000 -0.00001 -0.00001 2.04855 R8 2.66146 -0.00010 0.00004 -0.00027 -0.00023 2.66123 R9 2.04677 0.00004 0.00001 0.00011 0.00012 2.04689 R10 2.66146 -0.00010 0.00004 -0.00027 -0.00023 2.66123 R11 2.59644 -0.00000 -0.00002 -0.00002 -0.00003 2.59641 R12 2.04677 0.00004 0.00001 0.00011 0.00012 2.04689 R13 2.10287 0.00002 0.00001 0.00002 0.00003 2.10291 A1 2.09854 -0.00001 -0.00001 -0.00003 -0.00004 2.09850 A2 2.10018 0.00002 -0.00001 0.00010 0.00009 2.10027 A3 2.08447 -0.00001 0.00001 -0.00007 -0.00005 2.08442 A4 2.11875 -0.00004 -0.00001 -0.00015 -0.00016 2.11859 A5 2.08222 0.00002 0.00001 0.00007 0.00008 2.08230 A6 2.08222 0.00002 0.00001 0.00007 0.00008 2.08230 A7 2.09854 -0.00001 -0.00001 -0.00003 -0.00004 2.09850 A8 2.10018 0.00002 -0.00001 0.00010 0.00009 2.10027 A9 2.08447 -0.00001 0.00001 -0.00007 -0.00005 2.08442 A10 2.04144 0.00005 0.00006 0.00015 0.00021 2.04165 A11 2.13417 -0.00004 0.00002 -0.00023 -0.00021 2.13396 A12 2.10758 -0.00000 -0.00008 0.00008 0.00000 2.10758 A13 2.16767 -0.00002 -0.00010 -0.00009 -0.00019 2.16749 A14 2.05776 0.00001 0.00005 0.00005 0.00009 2.05785 A15 2.05776 0.00001 0.00005 0.00005 0.00009 2.05785 A16 2.04144 0.00005 0.00006 0.00015 0.00021 2.04165 A17 2.13417 -0.00004 0.00002 -0.00023 -0.00021 2.13396 A18 2.10758 -0.00000 -0.00008 0.00008 0.00000 2.10758 A19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000427 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-8.503216D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4014 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3865 -DE/DX = -0.0001 ! ! R3 R(1,13) 1.0841 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4014 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0851 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3865 -DE/DX = -0.0001 ! ! R7 R(3,11) 1.0841 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4084 -DE/DX = -0.0001 ! ! R9 R(4,10) 1.0831 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4084 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.374 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0831 -DE/DX = 0.0 ! ! R13 R(8,9) 1.1128 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2372 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.3312 -DE/DX = 0.0 ! ! A3 A(6,1,13) 119.4316 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3953 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.3023 -DE/DX = 0.0 ! ! A6 A(3,2,12) 119.3023 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2372 -DE/DX = 0.0 ! ! A8 A(2,3,11) 120.3312 -DE/DX = 0.0 ! ! A9 A(4,3,11) 119.4316 -DE/DX = 0.0 ! ! A10 A(3,4,5) 116.9658 -DE/DX = 0.0 ! ! A11 A(3,4,10) 122.279 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.7552 -DE/DX = 0.0 ! ! A13 A(4,5,6) 124.1986 -DE/DX = 0.0 ! ! A14 A(4,5,8) 117.9007 -DE/DX = 0.0 ! ! A15 A(6,5,8) 117.9007 -DE/DX = 0.0 ! ! A16 A(1,6,5) 116.9658 -DE/DX = 0.0 ! ! A17 A(1,6,7) 122.279 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.7552 -DE/DX = 0.0 ! ! A19 L(5,8,9,7,-1) 180.0 -DE/DX = 0.0 ! ! A20 L(5,8,9,7,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 180.0 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(13,1,2,12) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(13,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(13,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 180.0 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(12,2,3,11) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D15 D(11,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(11,3,4,10) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(10,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051628 -0.000000 -0.016410 2 6 0 0.068691 -0.000000 1.384841 3 6 0 1.273679 -0.000000 2.100244 4 6 0 2.485546 0.000000 1.426694 5 6 0 2.433955 0.000000 0.019255 6 6 0 1.240873 -0.000000 -0.729143 7 1 0 1.266279 0.000000 -1.811947 8 7 0 3.623854 0.000000 -0.667733 9 7 0 4.587560 0.000000 -1.224129 10 1 0 3.435985 0.000000 1.946094 11 1 0 1.266745 -0.000000 3.184274 12 1 0 -0.871014 -0.000000 1.927380 13 1 0 -0.890637 -0.000000 -0.552420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401356 0.000000 3 C 2.444102 1.401356 0.000000 4 C 2.829577 2.417218 1.386468 0.000000 5 C 2.382594 2.731172 2.382594 1.408383 0.000000 6 C 1.386468 2.417218 2.829577 2.489345 1.408383 7 H 2.167794 3.413748 3.912198 3.460550 2.171812 8 N 3.631119 4.105149 3.631119 2.383772 1.373977 9 N 4.693960 5.217940 4.693960 3.383093 2.486768 10 H 3.912198 3.413748 2.167794 1.083102 2.171812 11 H 3.423578 2.161780 1.084052 2.138823 3.373385 12 H 2.151648 1.085077 2.151648 3.393697 3.816249 13 H 1.084052 2.161780 3.423578 3.913502 3.373385 6 7 8 9 10 6 C 0.000000 7 H 1.083102 0.000000 8 N 2.383772 2.620570 0.000000 9 N 3.383093 3.372897 1.112791 0.000000 10 H 3.460550 4.339412 2.620570 3.372897 0.000000 11 H 3.913502 4.996221 4.515963 5.519223 2.497738 12 H 3.393697 4.307039 5.190226 6.303018 4.307039 13 H 2.138823 2.497738 4.515963 5.519223 4.996221 11 12 13 11 H 0.000000 12 H 2.479878 0.000000 13 H 4.314763 2.479878 0.000000 Stoichiometry C6H5N2(1+) Framework group C2V[C2(HCCNN),SGV(C4H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.222051 -1.481535 2 6 0 0.000000 0.000000 -2.167383 3 6 0 -0.000000 -1.222051 -1.481535 4 6 0 -0.000000 -1.244673 -0.095251 5 6 0 -0.000000 0.000000 0.563789 6 6 0 0.000000 1.244673 -0.095251 7 1 0 0.000000 2.169706 0.468153 8 7 0 -0.000000 0.000000 1.937766 9 7 0 -0.000000 0.000000 3.050557 10 1 0 -0.000000 -2.169706 0.468153 11 1 0 0.000000 -2.157381 -2.029554 12 1 0 0.000000 0.000000 -3.252461 13 1 0 0.000000 2.157381 -2.029554 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4996342 1.6043977 1.2420553 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (B1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.57949 -14.54177 -10.32366 -10.26357 -10.26356 Alpha occ. eigenvalues -- -10.24843 -10.24039 -10.24037 -1.22534 -0.95816 Alpha occ. eigenvalues -- -0.87277 -0.80884 -0.74534 -0.67296 -0.62004 Alpha occ. eigenvalues -- -0.57604 -0.56841 -0.55610 -0.53778 -0.49628 Alpha occ. eigenvalues -- -0.48552 -0.47804 -0.42174 -0.41175 -0.40004 Alpha occ. eigenvalues -- -0.31794 -0.30654 Alpha virt. eigenvalues -- -0.14106 -0.12420 -0.05063 -0.02129 0.05458 Alpha virt. eigenvalues -- 0.11352 0.12035 0.12144 0.15104 0.16699 Alpha virt. eigenvalues -- 0.16771 0.22222 0.25967 0.27621 0.30231 Alpha virt. eigenvalues -- 0.32809 0.40965 0.44586 0.46747 0.47746 Alpha virt. eigenvalues -- 0.51081 0.51110 0.52698 0.54333 0.55343 Alpha virt. eigenvalues -- 0.56342 0.57255 0.57839 0.59342 0.62102 Alpha virt. eigenvalues -- 0.64869 0.64932 0.65720 0.71659 0.75067 Alpha virt. eigenvalues -- 0.77828 0.80469 0.80803 0.82318 0.83678 Alpha virt. eigenvalues -- 0.85799 0.86673 0.89604 0.92161 0.94770 Alpha virt. eigenvalues -- 0.99448 1.08749 1.08773 1.13176 1.15547 Alpha virt. eigenvalues -- 1.17962 1.24787 1.31719 1.34345 1.36517 Alpha virt. eigenvalues -- 1.38165 1.39205 1.40746 1.41751 1.43698 Alpha virt. eigenvalues -- 1.44046 1.45057 1.65590 1.73825 1.75554 Alpha virt. eigenvalues -- 1.75766 1.83341 1.83609 1.86498 1.88390 Alpha virt. eigenvalues -- 1.90036 1.92083 1.98305 2.03362 2.05126 Alpha virt. eigenvalues -- 2.09881 2.10592 2.10887 2.21712 2.25144 Alpha virt. eigenvalues -- 2.25725 2.41870 2.44136 2.49166 2.54559 Alpha virt. eigenvalues -- 2.58942 2.61985 2.64762 2.68403 2.71073 Alpha virt. eigenvalues -- 2.74342 2.84136 3.10178 3.13051 3.32732 Alpha virt. eigenvalues -- 3.47502 4.00092 4.04915 4.06383 4.10278 Alpha virt. eigenvalues -- 4.26818 4.38969 4.69563 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832778 0.526671 -0.022606 -0.037989 -0.018100 0.542423 2 C 0.526671 4.834093 0.526671 -0.038463 -0.032838 -0.038463 3 C -0.022606 0.526671 4.832778 0.542423 -0.018100 -0.037989 4 C -0.037989 -0.038463 0.542423 4.874651 0.484291 -0.050725 5 C -0.018100 -0.032838 -0.018100 0.484291 4.797911 0.484291 6 C 0.542423 -0.038463 -0.037989 -0.050725 0.484291 4.874651 7 H -0.026554 0.003793 0.000100 0.003351 -0.039031 0.363114 8 N 0.003495 0.000368 0.003495 -0.037979 0.165494 -0.037979 9 N -0.000058 0.000011 -0.000058 0.001377 -0.076406 0.001377 10 H 0.000100 0.003793 -0.026554 0.363114 -0.039031 0.003351 11 H 0.003730 -0.034464 0.367360 -0.034769 0.003617 0.000640 12 H -0.037125 0.367116 -0.037125 0.004665 0.000288 0.004665 13 H 0.367360 -0.034464 0.003730 0.000640 0.003617 -0.034769 7 8 9 10 11 12 1 C -0.026554 0.003495 -0.000058 0.000100 0.003730 -0.037125 2 C 0.003793 0.000368 0.000011 0.003793 -0.034464 0.367116 3 C 0.000100 0.003495 -0.000058 -0.026554 0.367360 -0.037125 4 C 0.003351 -0.037979 0.001377 0.363114 -0.034769 0.004665 5 C -0.039031 0.165494 -0.076406 -0.039031 0.003617 0.000288 6 C 0.363114 -0.037979 0.001377 0.003351 0.000640 0.004665 7 H 0.472214 -0.007379 0.000383 -0.000082 0.000010 -0.000109 8 N -0.007379 6.148107 0.613203 -0.007379 -0.000102 -0.000001 9 N 0.000383 0.613203 6.492081 0.000383 -0.000000 -0.000000 10 H -0.000082 -0.007379 0.000383 0.472214 -0.004261 -0.000109 11 H 0.000010 -0.000102 -0.000000 -0.004261 0.494629 -0.004473 12 H -0.000109 -0.000001 -0.000000 -0.000109 -0.004473 0.499205 13 H -0.004261 -0.000102 -0.000000 0.000010 -0.000121 -0.004473 13 1 C 0.367360 2 C -0.034464 3 C 0.003730 4 C 0.000640 5 C 0.003617 6 C -0.034769 7 H -0.004261 8 N -0.000102 9 N -0.000000 10 H 0.000010 11 H -0.000121 12 H -0.004473 13 H 0.494629 Mulliken charges: 1 1 C -0.134126 2 C -0.083822 3 C -0.134126 4 C -0.074587 5 C 0.283996 6 C -0.074587 7 H 0.234451 8 N 0.156759 9 N -0.032292 10 H 0.234451 11 H 0.208204 12 H 0.207475 13 H 0.208204 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.074078 2 C 0.123653 3 C 0.074078 4 C 0.159864 5 C 0.283996 6 C 0.159864 8 N 0.156759 9 N -0.032292 Electronic spatial extent (au): = 868.9299 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.1992 Tot= 1.1992 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9931 YY= -31.1941 ZZ= -24.0479 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5814 YY= 2.2176 ZZ= 9.3638 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -2.4577 XYY= -0.0000 XXY= 0.0000 XXZ= 6.6278 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.9364 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -43.0833 YYYY= -231.7169 ZZZZ= -671.5717 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -59.6853 XXZZ= -140.3058 YYZZ= -151.0247 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 3.145485483783D+02 E-N=-1.407742580628D+03 KE= 3.375107359322D+02 Symmetry A1 KE= 2.457338309943D+02 Symmetry A2 KE= 2.286063336768D+00 Symmetry B1 KE= 7.976967854294D+00 Symmetry B2 KE= 8.151387374680D+01 B after Tr= 0.049914 0.000000 -0.028818 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 N,5,B7,6,A6,1,D5,0 N,8,B8,6,A7,1,D6,0 H,4,B9,5,A8,6,D7,0 H,3,B10,4,A9,5,D8,0 H,2,B11,1,A10,6,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.40135551 B2=1.40135551 B3=1.38646783 B4=1.40838345 B5=1.38646783 B6=1.08310217 B7=1.37397697 B8=1.11279126 B9=1.08310217 B10=1.08405188 B11=1.08507735 B12=1.08405188 A1=121.39532219 A2=120.23721784 A3=116.96583413 A4=120.23721784 A5=122.27895245 A6=117.90071306 A7=148.52380932 A8=120.75521342 A9=119.4316079 A10=119.3023389 A11=120.33117426 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. D9=180. D10=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C6H5N2(1+)\BESSELMAN\28-Mar- 2021\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Conne ctivity\\C6H5N2(+1) phenyl diazonium (in water)\\1,1\C,0.0516276523,0. ,-0.0164102839\C,0.0686908125,0.,1.384841341\C,1.2736787367,0.,2.10024 42835\C,2.4855460682,0.,1.4266935241\C,2.4339551913,0.,0.019255315\C,1 .2408733863,0.,-0.7291427994\H,1.2662790171,0.,-1.8119469647\N,3.62385 41522,0.,-0.6677331705\N,4.5875596563,0.,-1.2241288028\H,3.4359847982, 0.,1.946093685\H,1.2667447525,0.,3.1842739877\H,-0.871013734,0.,1.9273 80014\H,-0.8906366022,0.,-0.5524201293\\Version=ES64L-G16RevC.01\State =1-A1\HF=-340.9276394\RMSD=2.171e-09\RMSF=5.722e-05\Dipole=0.4085836,0 .,-0.2358959\Quadrupole=5.6335025,-8.6105112,2.9770086,0.,-2.3005912,0 .\PG=C02V [C2(H1C1C1N1N1),SGV(C4H4)]\\@ The archive entry for this job was punched. IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 0 hours 8 minutes 53.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 28 12:40:35 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-13362/590164/Gau-29418.chk" -------------------------------------- C6H5N2(+1) phenyl diazonium (in water) -------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0516276523,0.,-0.0164102839 C,0,0.0686908125,0.,1.384841341 C,0,1.2736787367,0.,2.1002442835 C,0,2.4855460682,0.,1.4266935241 C,0,2.4339551913,0.,0.019255315 C,0,1.2408733863,0.,-0.7291427994 H,0,1.2662790171,0.,-1.8119469647 N,0,3.6238541522,0.,-0.6677331705 N,0,4.5875596563,0.,-1.2241288028 H,0,3.4359847982,0.,1.946093685 H,0,1.2667447525,0.,3.1842739877 H,0,-0.871013734,0.,1.927380014 H,0,-0.8906366022,0.,-0.5524201293 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4014 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3865 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0841 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4014 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0851 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3865 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.0841 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4084 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0831 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4084 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.374 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0831 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.1128 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2372 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 120.3312 calculate D2E/DX2 analytically ! ! A3 A(6,1,13) 119.4316 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.3953 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.3023 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 119.3023 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.2372 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 120.3312 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 119.4316 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 116.9658 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 122.279 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.7552 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 124.1986 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 117.9007 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 117.9007 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 116.9658 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 122.279 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.7552 calculate D2E/DX2 analytically ! ! A19 L(5,8,9,7,-1) 180.0 calculate D2E/DX2 analytically ! ! A20 L(5,8,9,7,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) 180.0 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,12) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(13,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(13,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 180.0 calculate D2E/DX2 analytically ! ! D11 D(12,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 180.0 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 0.051628 -0.000000 -0.016410 2 6 0 0.068691 -0.000000 1.384841 3 6 0 1.273679 -0.000000 2.100244 4 6 0 2.485546 0.000000 1.426694 5 6 0 2.433955 0.000000 0.019255 6 6 0 1.240873 -0.000000 -0.729143 7 1 0 1.266279 0.000000 -1.811947 8 7 0 3.623854 0.000000 -0.667733 9 7 0 4.587560 0.000000 -1.224129 10 1 0 3.435985 0.000000 1.946094 11 1 0 1.266745 -0.000000 3.184274 12 1 0 -0.871014 -0.000000 1.927380 13 1 0 -0.890637 -0.000000 -0.552420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401356 0.000000 3 C 2.444102 1.401356 0.000000 4 C 2.829577 2.417218 1.386468 0.000000 5 C 2.382594 2.731172 2.382594 1.408383 0.000000 6 C 1.386468 2.417218 2.829577 2.489345 1.408383 7 H 2.167794 3.413748 3.912198 3.460550 2.171812 8 N 3.631119 4.105149 3.631119 2.383772 1.373977 9 N 4.693960 5.217940 4.693960 3.383093 2.486768 10 H 3.912198 3.413748 2.167794 1.083102 2.171812 11 H 3.423578 2.161780 1.084052 2.138823 3.373385 12 H 2.151648 1.085077 2.151648 3.393697 3.816249 13 H 1.084052 2.161780 3.423578 3.913502 3.373385 6 7 8 9 10 6 C 0.000000 7 H 1.083102 0.000000 8 N 2.383772 2.620570 0.000000 9 N 3.383093 3.372897 1.112791 0.000000 10 H 3.460550 4.339412 2.620570 3.372897 0.000000 11 H 3.913502 4.996221 4.515963 5.519223 2.497738 12 H 3.393697 4.307039 5.190226 6.303018 4.307039 13 H 2.138823 2.497738 4.515963 5.519223 4.996221 11 12 13 11 H 0.000000 12 H 2.479878 0.000000 13 H 4.314763 2.479878 0.000000 Stoichiometry C6H5N2(1+) Framework group C2V[C2(HCCNN),SGV(C4H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.222051 -1.481535 2 6 0 0.000000 0.000000 -2.167383 3 6 0 -0.000000 -1.222051 -1.481535 4 6 0 0.000000 -1.244673 -0.095251 5 6 0 -0.000000 -0.000000 0.563789 6 6 0 0.000000 1.244673 -0.095251 7 1 0 -0.000000 2.169706 0.468153 8 7 0 -0.000000 -0.000000 1.937766 9 7 0 -0.000000 -0.000000 3.050557 10 1 0 -0.000000 -2.169706 0.468153 11 1 0 0.000000 -2.157381 -2.029554 12 1 0 0.000000 0.000000 -3.252461 13 1 0 0.000000 2.157381 -2.029554 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4996342 1.6043977 1.2420553 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 60 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 314.5485483783 Hartrees. NAtoms= 13 NActive= 13 NUniq= 9 SFac= 2.09D+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. 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= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 1.222051 -1.481535 2 C 2 1.9255 1.100 -0.000000 -0.000000 -2.167383 3 C 3 1.9255 1.100 -0.000000 -1.222051 -1.481535 4 C 4 1.9255 1.100 0.000000 -1.244673 -0.095251 5 C 5 1.9255 1.100 -0.000000 0.000000 0.563789 6 C 6 1.9255 1.100 0.000000 1.244673 -0.095251 7 H 7 1.4430 1.100 -0.000000 2.169706 0.468153 8 N 8 1.8300 1.100 0.000000 0.000000 1.937766 9 N 9 1.8300 1.100 0.000000 -0.000000 3.050557 10 H 10 1.4430 1.100 -0.000000 -2.169706 0.468153 11 H 11 1.4430 1.100 0.000000 -2.157381 -2.029554 12 H 12 1.4430 1.100 0.000000 0.000000 -3.252461 13 H 13 1.4430 1.100 0.000000 2.157381 -2.029554 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 5.06D-04 NBF= 60 12 20 38 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 60 12 20 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/590164/Gau-29418.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (B1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=47747758. 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= 4657548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 512. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1228 1091. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 512. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1222 189. Error on total polarization charges = 0.00449 SCF Done: E(RB3LYP) = -340.927639350 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 130 NOA= 27 NOB= 27 NVA= 103 NVB= 103 **** Warning!!: The largest alpha MO coefficient is 0.10462462D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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= 78.3553, EpsInf= 1.7778) 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=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=47718900. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 30. 30 vectors produced by pass 0 Test12= 9.27D-15 3.33D-09 XBig12= 2.36D+02 1.29D+01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 9.27D-15 3.33D-09 XBig12= 4.45D+01 1.82D+00. 30 vectors produced by pass 2 Test12= 9.27D-15 3.33D-09 XBig12= 7.65D-01 2.17D-01. 30 vectors produced by pass 3 Test12= 9.27D-15 3.33D-09 XBig12= 3.36D-03 1.17D-02. 30 vectors produced by pass 4 Test12= 9.27D-15 3.33D-09 XBig12= 1.01D-05 7.11D-04. 28 vectors produced by pass 5 Test12= 9.27D-15 3.33D-09 XBig12= 1.84D-08 2.40D-05. 10 vectors produced by pass 6 Test12= 9.27D-15 3.33D-09 XBig12= 1.82D-11 6.17D-07. 2 vectors produced by pass 7 Test12= 9.27D-15 3.33D-09 XBig12= 1.43D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 190 with 30 vectors. Isotropic polarizability for W= 0.000000 95.17 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 (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (B1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.57949 -14.54177 -10.32366 -10.26357 -10.26356 Alpha occ. eigenvalues -- -10.24843 -10.24039 -10.24037 -1.22534 -0.95816 Alpha occ. eigenvalues -- -0.87277 -0.80884 -0.74534 -0.67296 -0.62004 Alpha occ. eigenvalues -- -0.57604 -0.56841 -0.55610 -0.53778 -0.49628 Alpha occ. eigenvalues -- -0.48552 -0.47804 -0.42174 -0.41175 -0.40004 Alpha occ. eigenvalues -- -0.31794 -0.30654 Alpha virt. eigenvalues -- -0.14106 -0.12420 -0.05063 -0.02129 0.05458 Alpha virt. eigenvalues -- 0.11352 0.12035 0.12144 0.15104 0.16699 Alpha virt. eigenvalues -- 0.16771 0.22222 0.25967 0.27621 0.30231 Alpha virt. eigenvalues -- 0.32809 0.40965 0.44586 0.46747 0.47746 Alpha virt. eigenvalues -- 0.51081 0.51110 0.52698 0.54333 0.55343 Alpha virt. eigenvalues -- 0.56342 0.57255 0.57839 0.59342 0.62102 Alpha virt. eigenvalues -- 0.64869 0.64932 0.65720 0.71659 0.75067 Alpha virt. eigenvalues -- 0.77828 0.80469 0.80803 0.82318 0.83678 Alpha virt. eigenvalues -- 0.85799 0.86673 0.89604 0.92161 0.94770 Alpha virt. eigenvalues -- 0.99448 1.08749 1.08773 1.13176 1.15547 Alpha virt. eigenvalues -- 1.17962 1.24787 1.31719 1.34345 1.36517 Alpha virt. eigenvalues -- 1.38165 1.39205 1.40746 1.41751 1.43698 Alpha virt. eigenvalues -- 1.44046 1.45057 1.65590 1.73825 1.75554 Alpha virt. eigenvalues -- 1.75766 1.83341 1.83609 1.86498 1.88390 Alpha virt. eigenvalues -- 1.90036 1.92083 1.98305 2.03362 2.05126 Alpha virt. eigenvalues -- 2.09881 2.10592 2.10887 2.21712 2.25144 Alpha virt. eigenvalues -- 2.25725 2.41870 2.44136 2.49166 2.54559 Alpha virt. eigenvalues -- 2.58942 2.61985 2.64762 2.68403 2.71073 Alpha virt. eigenvalues -- 2.74342 2.84136 3.10178 3.13051 3.32732 Alpha virt. eigenvalues -- 3.47502 4.00092 4.04915 4.06383 4.10278 Alpha virt. eigenvalues -- 4.26818 4.38969 4.69563 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832779 0.526671 -0.022606 -0.037989 -0.018100 0.542423 2 C 0.526671 4.834093 0.526671 -0.038463 -0.032838 -0.038463 3 C -0.022606 0.526671 4.832779 0.542423 -0.018100 -0.037989 4 C -0.037989 -0.038463 0.542423 4.874652 0.484291 -0.050725 5 C -0.018100 -0.032838 -0.018100 0.484291 4.797911 0.484291 6 C 0.542423 -0.038463 -0.037989 -0.050725 0.484291 4.874652 7 H -0.026554 0.003793 0.000100 0.003351 -0.039031 0.363114 8 N 0.003495 0.000368 0.003495 -0.037979 0.165495 -0.037979 9 N -0.000058 0.000011 -0.000058 0.001377 -0.076406 0.001377 10 H 0.000100 0.003793 -0.026554 0.363114 -0.039031 0.003351 11 H 0.003730 -0.034464 0.367360 -0.034769 0.003617 0.000640 12 H -0.037125 0.367116 -0.037125 0.004665 0.000288 0.004665 13 H 0.367360 -0.034464 0.003730 0.000640 0.003617 -0.034769 7 8 9 10 11 12 1 C -0.026554 0.003495 -0.000058 0.000100 0.003730 -0.037125 2 C 0.003793 0.000368 0.000011 0.003793 -0.034464 0.367116 3 C 0.000100 0.003495 -0.000058 -0.026554 0.367360 -0.037125 4 C 0.003351 -0.037979 0.001377 0.363114 -0.034769 0.004665 5 C -0.039031 0.165495 -0.076406 -0.039031 0.003617 0.000288 6 C 0.363114 -0.037979 0.001377 0.003351 0.000640 0.004665 7 H 0.472214 -0.007379 0.000383 -0.000082 0.000010 -0.000109 8 N -0.007379 6.148107 0.613203 -0.007379 -0.000102 -0.000001 9 N 0.000383 0.613203 6.492081 0.000383 -0.000000 -0.000000 10 H -0.000082 -0.007379 0.000383 0.472214 -0.004261 -0.000109 11 H 0.000010 -0.000102 -0.000000 -0.004261 0.494629 -0.004473 12 H -0.000109 -0.000001 -0.000000 -0.000109 -0.004473 0.499205 13 H -0.004261 -0.000102 -0.000000 0.000010 -0.000121 -0.004473 13 1 C 0.367360 2 C -0.034464 3 C 0.003730 4 C 0.000640 5 C 0.003617 6 C -0.034769 7 H -0.004261 8 N -0.000102 9 N -0.000000 10 H 0.000010 11 H -0.000121 12 H -0.004473 13 H 0.494629 Mulliken charges: 1 1 C -0.134126 2 C -0.083822 3 C -0.134126 4 C -0.074587 5 C 0.283997 6 C -0.074587 7 H 0.234451 8 N 0.156759 9 N -0.032292 10 H 0.234451 11 H 0.208204 12 H 0.207475 13 H 0.208204 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.074078 2 C 0.123653 3 C 0.074078 4 C 0.159864 5 C 0.283997 6 C 0.159864 8 N 0.156759 9 N -0.032292 APT charges: 1 1 C -0.211122 2 C 0.249611 3 C -0.211122 4 C 0.180998 5 C -0.375615 6 C 0.180998 7 H 0.114385 8 N 1.104287 9 N -0.384488 10 H 0.114385 11 H 0.081442 12 H 0.074799 13 H 0.081441 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.129680 2 C 0.324410 3 C -0.129680 4 C 0.295383 5 C -0.375615 6 C 0.295383 8 N 1.104287 9 N -0.384488 Electronic spatial extent (au): = 868.9299 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 1.1992 Tot= 1.1992 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9931 YY= -31.1941 ZZ= -24.0479 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5814 YY= 2.2176 ZZ= 9.3638 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -2.4577 XYY= -0.0000 XXY= 0.0000 XXZ= 6.6278 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.9364 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -43.0833 YYYY= -231.7169 ZZZZ= -671.5717 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -59.6853 XXZZ= -140.3058 YYZZ= -151.0247 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 3.145485483783D+02 E-N=-1.407742581070D+03 KE= 3.375107360757D+02 Symmetry A1 KE= 2.457338310271D+02 Symmetry A2 KE= 2.286063407822D+00 Symmetry B1 KE= 7.976967715856D+00 Symmetry B2 KE= 8.151387392491D+01 Exact polarizability: 29.566 0.000 94.111 0.000 0.000 161.824 Approx polarizability: 37.973 0.000 121.894 -0.000 -0.000 228.649 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 --- -15.5736 -10.2114 -0.0007 -0.0005 -0.0005 34.0355 Low frequencies --- 140.9248 170.4232 392.2308 Diagonal vibrational polarizability: 6.1903961 1.9425800 11.1929904 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 B1 B2 B1 Frequencies -- 140.8863 170.3380 392.2219 Red. masses -- 5.8117 6.9326 4.2464 Frc consts -- 0.0680 0.1185 0.3849 IR Inten -- 0.0003 0.7775 0.0936 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.00 -0.00 0.03 0.15 -0.14 0.00 0.00 2 6 0.27 0.00 -0.00 -0.00 0.11 0.00 0.25 0.00 -0.00 3 6 0.06 0.00 -0.00 -0.00 0.03 -0.15 -0.14 -0.00 -0.00 4 6 -0.23 -0.00 -0.00 0.00 -0.17 -0.15 -0.14 -0.00 0.00 5 6 -0.30 -0.00 0.00 0.00 -0.25 0.00 0.21 -0.00 0.00 6 6 -0.23 -0.00 0.00 0.00 -0.17 0.15 -0.14 -0.00 0.00 7 1 -0.32 -0.00 0.00 0.00 -0.25 0.27 -0.30 -0.00 0.00 8 7 -0.06 -0.00 0.00 0.00 -0.13 -0.00 0.27 -0.00 -0.00 9 7 0.36 0.00 0.00 -0.00 0.50 -0.00 -0.15 0.00 -0.00 10 1 -0.32 -0.00 -0.00 0.00 -0.25 -0.27 -0.30 -0.00 0.00 11 1 0.17 0.00 -0.00 -0.00 0.10 -0.28 -0.31 -0.00 -0.00 12 1 0.57 0.00 -0.00 -0.00 0.25 0.00 0.60 0.00 -0.00 13 1 0.17 0.00 0.00 -0.00 0.10 0.28 -0.31 0.00 0.00 4 5 6 A2 A1 B2 Frequencies -- 398.7423 464.2282 552.5683 Red. masses -- 2.9586 8.6179 8.0321 Frc consts -- 0.2772 1.0942 1.4449 IR Inten -- 0.0000 12.0163 0.0308 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.00 0.00 -0.00 -0.12 -0.19 -0.00 0.08 -0.01 2 6 -0.00 -0.00 0.00 0.00 0.00 -0.37 0.00 0.13 -0.00 3 6 -0.22 0.00 0.00 -0.00 0.12 -0.19 -0.00 0.08 0.01 4 6 0.21 0.00 -0.00 0.00 0.13 -0.13 0.00 -0.28 0.03 5 6 -0.00 0.00 -0.00 -0.00 -0.00 0.19 0.00 -0.19 0.00 6 6 -0.21 -0.00 -0.00 0.00 -0.13 -0.13 0.00 -0.28 -0.03 7 1 -0.47 -0.00 -0.00 0.00 -0.01 -0.33 -0.00 -0.37 0.12 8 7 -0.00 -0.00 0.00 0.00 0.00 0.37 -0.00 0.57 -0.00 9 7 0.00 0.00 -0.00 -0.00 0.00 0.40 0.00 -0.17 -0.00 10 1 0.47 0.00 -0.00 -0.00 0.01 -0.33 -0.00 -0.37 -0.12 11 1 -0.44 -0.00 0.00 -0.00 0.03 -0.03 -0.00 0.18 -0.16 12 1 -0.00 0.00 0.00 0.00 -0.00 -0.38 0.00 0.07 0.00 13 1 0.44 -0.00 0.00 0.00 -0.03 -0.03 -0.00 0.18 0.16 7 8 9 B1 B2 B1 Frequencies -- 558.5652 627.7763 666.7418 Red. masses -- 5.7733 6.9792 2.4658 Frc consts -- 1.0613 1.6206 0.6458 IR Inten -- 17.9613 0.0792 26.5778 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.00 -0.00 -0.24 0.29 -0.17 0.00 -0.00 2 6 -0.13 0.00 0.00 0.00 -0.12 0.00 0.11 0.00 0.00 3 6 0.10 0.00 0.00 -0.00 -0.24 -0.29 -0.17 -0.00 0.00 4 6 -0.05 -0.00 -0.00 0.00 0.13 -0.25 0.14 -0.00 0.00 5 6 -0.37 -0.00 -0.00 -0.00 0.10 -0.00 -0.15 -0.00 -0.00 6 6 -0.05 -0.00 0.00 0.00 0.13 0.25 0.14 0.00 -0.00 7 1 0.30 -0.00 0.00 0.00 0.19 0.15 0.51 0.00 0.00 8 7 0.43 0.00 -0.00 -0.00 0.26 0.00 -0.03 -0.00 0.00 9 7 -0.18 -0.00 -0.00 0.00 -0.05 0.00 0.01 -0.00 0.00 10 1 0.30 -0.00 -0.00 0.00 0.19 -0.15 0.51 -0.00 0.00 11 1 0.45 0.00 -0.00 -0.00 -0.30 -0.19 -0.01 -0.00 0.00 12 1 -0.09 0.00 0.00 0.00 0.31 0.00 0.59 -0.00 0.00 13 1 0.45 0.00 0.00 -0.00 -0.30 0.19 -0.01 0.00 -0.00 10 11 12 B1 A1 A2 Frequencies -- 772.4753 775.8150 846.4582 Red. masses -- 1.4278 6.1759 1.2472 Frc consts -- 0.5020 2.1901 0.5265 IR Inten -- 64.4776 0.0009 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.00 -0.00 0.27 -0.14 -0.06 -0.00 0.00 2 6 -0.09 -0.00 0.00 -0.00 0.00 0.24 -0.00 -0.00 -0.00 3 6 -0.02 -0.00 -0.00 0.00 -0.27 -0.14 0.06 0.00 0.00 4 6 -0.07 -0.00 -0.00 0.00 -0.23 -0.11 0.09 0.00 0.00 5 6 0.13 -0.00 0.00 0.00 -0.00 -0.14 -0.00 -0.00 0.00 6 6 -0.07 0.00 0.00 -0.00 0.23 -0.11 -0.09 -0.00 0.00 7 1 0.25 0.00 0.00 0.00 0.16 0.03 0.54 0.00 0.00 8 7 -0.03 0.00 0.00 -0.00 0.00 0.17 0.00 -0.00 -0.00 9 7 0.01 0.00 0.00 -0.00 -0.00 0.21 -0.00 -0.00 -0.00 10 1 0.25 0.00 -0.00 -0.00 -0.16 0.03 -0.54 -0.00 0.00 11 1 0.56 0.00 -0.00 -0.00 -0.09 -0.46 -0.44 -0.00 0.00 12 1 0.46 -0.00 0.00 -0.00 -0.00 0.24 -0.00 -0.00 -0.00 13 1 0.56 0.00 0.00 0.00 0.09 -0.46 0.44 0.00 0.00 13 14 15 B1 A2 A1 Frequencies -- 973.6494 1000.4278 1012.8467 Red. masses -- 1.3054 1.3488 6.2272 Frc consts -- 0.7291 0.7954 3.7638 IR Inten -- 3.6893 0.0000 5.6449 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.00 0.10 -0.00 0.00 0.00 0.05 -0.03 2 6 0.09 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.39 3 6 0.02 -0.00 -0.00 -0.10 0.00 0.00 -0.00 -0.05 -0.03 4 6 -0.09 0.00 -0.00 0.08 -0.00 0.00 0.00 0.35 -0.19 5 6 0.04 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.06 6 6 -0.09 -0.00 -0.00 -0.08 0.00 0.00 -0.00 -0.35 -0.19 7 1 0.59 -0.00 0.00 0.42 0.00 -0.00 0.00 -0.38 -0.18 8 7 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 10 1 0.59 0.00 -0.00 -0.42 -0.00 0.00 -0.00 0.38 -0.18 11 1 -0.17 0.00 -0.00 0.55 0.00 0.00 0.00 -0.03 -0.04 12 1 -0.48 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.41 13 1 -0.17 0.00 0.00 -0.55 -0.00 0.00 -0.00 0.03 -0.04 16 17 18 B1 A1 B2 Frequencies -- 1037.5849 1043.5832 1124.7877 Red. masses -- 1.3489 2.2835 1.5226 Frc consts -- 0.8556 1.4652 1.1349 IR Inten -- 0.1119 0.9275 8.8862 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.00 0.00 0.00 0.20 -0.02 -0.00 -0.06 0.05 2 6 -0.12 0.00 0.00 -0.00 -0.00 -0.15 0.00 0.09 -0.00 3 6 0.09 0.00 -0.00 -0.00 -0.20 -0.02 -0.00 -0.06 -0.05 4 6 -0.02 -0.00 0.00 -0.00 0.07 0.05 -0.00 -0.05 0.10 5 6 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.00 0.05 0.00 6 6 -0.02 0.00 -0.00 0.00 -0.07 0.05 0.00 -0.05 -0.10 7 1 0.17 0.00 -0.00 -0.00 -0.25 0.34 0.00 0.17 -0.47 8 7 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 -0.00 9 7 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 10 1 0.17 -0.00 -0.00 0.00 0.25 0.34 0.00 0.17 0.47 11 1 -0.47 0.00 -0.00 0.00 -0.40 0.30 0.00 0.07 -0.28 12 1 0.68 -0.00 0.00 0.00 0.00 -0.16 -0.00 0.53 0.00 13 1 -0.47 -0.00 0.00 -0.00 0.40 0.30 0.00 0.07 0.28 19 20 21 A1 B2 A1 Frequencies -- 1145.8367 1202.0365 1216.4899 Red. masses -- 3.5848 1.0869 1.2630 Frc consts -- 2.7731 0.9253 1.1012 IR Inten -- 230.0985 1.7719 0.5281 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 -0.04 0.00 -0.02 -0.03 -0.00 0.01 0.06 2 6 0.00 -0.00 0.01 -0.00 0.06 0.00 -0.00 -0.00 0.01 3 6 -0.00 -0.09 -0.04 0.00 -0.02 0.03 0.00 -0.01 0.06 4 6 0.00 -0.06 -0.02 -0.00 -0.00 0.00 -0.00 -0.02 -0.05 5 6 -0.00 -0.00 0.43 0.00 -0.01 0.00 0.00 -0.00 -0.09 6 6 0.00 0.06 -0.02 -0.00 -0.00 -0.00 -0.00 0.02 -0.05 7 1 -0.00 0.36 -0.49 0.00 -0.08 0.13 0.00 0.21 -0.38 8 7 0.00 0.00 -0.09 -0.00 -0.00 -0.00 -0.00 0.00 0.02 9 7 -0.00 -0.00 -0.11 0.00 0.00 -0.00 0.00 -0.00 0.03 10 1 0.00 -0.36 -0.49 0.00 -0.08 -0.13 -0.00 -0.21 -0.38 11 1 0.00 -0.09 -0.05 -0.00 -0.26 0.42 -0.00 -0.26 0.49 12 1 -0.00 -0.00 0.00 0.00 0.67 0.00 0.00 -0.00 0.01 13 1 -0.00 0.09 -0.05 -0.00 -0.26 -0.42 0.00 0.26 0.49 22 23 24 B2 B2 B2 Frequencies -- 1361.2663 1382.3509 1499.4642 Red. masses -- 1.5240 4.4915 2.3703 Frc consts -- 1.6639 5.0568 3.1399 IR Inten -- 2.9302 41.1714 29.5728 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 -0.06 0.00 -0.09 -0.17 0.00 -0.01 -0.16 2 6 0.00 -0.00 0.00 -0.00 0.26 -0.00 -0.00 -0.11 0.00 3 6 0.00 -0.06 0.06 0.00 -0.09 0.17 -0.00 -0.01 0.16 4 6 0.00 -0.02 0.02 -0.00 -0.12 -0.24 0.00 0.07 -0.10 5 6 -0.00 0.18 -0.00 0.00 0.18 0.00 -0.00 -0.18 0.00 6 6 0.00 -0.02 -0.02 -0.00 -0.12 0.24 0.00 0.07 0.10 7 1 0.00 -0.31 0.45 0.00 0.25 -0.37 -0.00 0.22 -0.11 8 7 0.00 -0.02 0.00 -0.00 -0.01 -0.00 0.00 0.03 -0.00 9 7 0.00 0.01 0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 10 1 0.00 -0.31 -0.45 0.00 0.25 0.37 -0.00 0.22 0.11 11 1 0.00 0.18 -0.34 -0.00 -0.06 0.12 -0.00 0.29 -0.31 12 1 -0.00 0.24 0.00 0.00 -0.50 -0.00 0.00 0.63 0.00 13 1 0.00 0.18 0.34 -0.00 -0.06 -0.12 -0.00 0.29 0.31 25 26 27 A1 B2 A1 Frequencies -- 1506.1837 1619.8070 1623.2012 Red. masses -- 1.9056 5.1121 5.1812 Frc consts -- 2.5470 7.9027 8.0432 IR Inten -- 3.8230 0.1508 194.1396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.10 -0.06 -0.00 -0.20 -0.04 -0.00 0.08 0.31 2 6 0.00 0.00 0.07 0.00 0.36 0.00 0.00 0.00 -0.16 3 6 0.00 0.10 -0.06 -0.00 -0.20 0.04 0.00 -0.08 0.31 4 6 -0.00 -0.10 -0.10 0.00 0.18 0.11 0.00 -0.05 -0.26 5 6 -0.00 0.00 0.11 -0.00 -0.27 -0.00 -0.00 -0.00 0.08 6 6 0.00 0.10 -0.10 0.00 0.18 -0.11 -0.00 0.05 -0.26 7 1 -0.00 -0.23 0.46 -0.00 -0.05 0.30 0.00 -0.26 0.21 8 7 0.00 -0.00 -0.01 0.00 0.02 0.00 0.00 0.00 -0.02 9 7 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.03 10 1 -0.00 0.23 0.46 -0.00 -0.05 -0.30 -0.00 0.26 0.21 11 1 -0.00 -0.17 0.41 0.00 -0.07 -0.22 -0.00 0.29 -0.31 12 1 0.00 -0.00 0.09 -0.00 -0.58 0.00 0.00 -0.00 -0.19 13 1 0.00 0.17 0.41 0.00 -0.07 0.22 0.00 -0.29 -0.31 28 29 30 A1 A1 B2 Frequencies -- 2364.5760 3228.4001 3240.1664 Red. masses -- 13.9462 1.0889 1.0910 Frc consts -- 45.9423 6.6869 6.7485 IR Inten -- 571.5908 1.7947 1.5826 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.02 0.00 -0.03 0.02 0.00 -0.05 0.03 2 6 -0.00 -0.00 -0.01 0.00 -0.00 -0.07 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 -0.00 0.03 0.02 0.00 -0.05 -0.03 4 6 0.00 -0.02 -0.04 0.00 -0.01 0.00 -0.00 0.01 -0.01 5 6 0.00 0.00 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 -0.00 0.02 -0.04 0.00 0.01 0.00 0.00 0.01 0.01 7 1 0.00 -0.02 0.03 -0.00 -0.06 -0.04 -0.00 -0.15 -0.09 8 7 -0.00 -0.00 0.73 0.00 0.00 0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.67 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 1 -0.00 0.02 0.03 -0.00 0.06 -0.04 -0.00 -0.15 0.09 11 1 0.00 0.01 -0.01 -0.00 -0.33 -0.20 -0.00 0.59 0.35 12 1 0.00 0.00 -0.01 0.00 0.00 0.83 0.00 -0.00 -0.00 13 1 -0.00 -0.01 -0.01 -0.00 0.33 -0.20 -0.00 0.59 -0.35 31 32 33 A1 B2 A1 Frequencies -- 3244.8644 3261.6147 3261.6358 Red. masses -- 1.0947 1.0953 1.0969 Frc consts -- 6.7908 6.8650 6.8750 IR Inten -- 0.8414 3.7010 3.6949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.04 -0.02 0.00 -0.01 0.01 0.00 -0.02 0.01 2 6 0.00 0.00 -0.05 0.00 0.00 0.00 -0.00 -0.00 0.01 3 6 0.00 -0.04 -0.02 0.00 -0.01 -0.01 -0.00 0.02 0.01 4 6 0.00 0.02 -0.01 0.00 -0.05 0.03 -0.00 0.05 -0.03 5 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.00 -0.02 -0.01 0.00 -0.05 -0.03 0.00 -0.05 -0.03 7 1 0.00 0.18 0.11 -0.00 0.58 0.36 -0.00 0.57 0.35 8 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 10 1 -0.00 -0.18 0.11 -0.00 0.58 -0.36 0.00 -0.57 0.35 11 1 -0.00 0.48 0.28 -0.00 0.15 0.09 0.00 -0.19 -0.11 12 1 0.00 -0.00 0.54 0.00 -0.00 -0.00 -0.00 0.00 -0.08 13 1 0.00 -0.48 0.28 -0.00 0.15 -0.09 -0.00 0.19 -0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 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 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 105.04527 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 328.156589 1124.871485 1453.028074 X 0.000000 -0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 -0.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.26394 0.07700 0.05961 Rotational constants (GHZ): 5.49963 1.60440 1.24206 Zero-point vibrational energy 261489.3 (Joules/Mol) 62.49743 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 202.70 245.08 564.32 573.70 667.92 (Kelvin) 795.02 803.65 903.23 959.29 1111.42 1116.22 1217.86 1400.86 1439.39 1457.26 1492.85 1501.48 1618.32 1648.60 1729.46 1750.26 1958.56 1988.89 2157.39 2167.06 2330.54 2335.42 3402.10 4644.95 4661.88 4668.64 4692.74 4692.77 Zero-point correction= 0.099596 (Hartree/Particle) Thermal correction to Energy= 0.105743 Thermal correction to Enthalpy= 0.106687 Thermal correction to Gibbs Free Energy= 0.069931 Sum of electronic and zero-point Energies= -340.828043 Sum of electronic and thermal Energies= -340.821897 Sum of electronic and thermal Enthalpies= -340.820953 Sum of electronic and thermal Free Energies= -340.857708 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 66.354 23.330 77.358 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.865 Rotational 0.889 2.981 26.397 Vibrational 64.577 17.368 11.096 Vibration 1 0.615 1.912 2.792 Vibration 2 0.625 1.879 2.432 Vibration 3 0.760 1.487 0.992 Vibration 4 0.765 1.473 0.967 Vibration 5 0.822 1.329 0.754 Vibration 6 0.908 1.134 0.539 Vibration 7 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.682109D-32 -32.166146 -74.065288 Total V=0 0.441360D+14 13.644793 31.418296 Vib (Bot) 0.122968D-44 -44.910209 -103.409579 Vib (Bot) 1 0.144291D+01 0.159240 0.366664 Vib (Bot) 2 0.118296D+01 0.072971 0.168022 Vib (Bot) 3 0.456999D+00 -0.340085 -0.783075 Vib (Bot) 4 0.447407D+00 -0.349297 -0.804287 Vib (Bot) 5 0.365104D+00 -0.437583 -1.007572 Vib (Bot) 6 0.283305D+00 -0.547746 -1.261233 Vib (Bot) 7 0.278641D+00 -0.554955 -1.277830 Vib (V=0) 0.795663D+01 0.900729 2.074006 Vib (V=0) 1 0.202709D+01 0.306873 0.706601 Vib (V=0) 2 0.178429D+01 0.251465 0.579021 Vib (V=0) 3 0.117738D+01 0.070918 0.163294 Vib (V=0) 4 0.117095D+01 0.068538 0.157815 Vib (V=0) 5 0.111911D+01 0.048874 0.112537 Vib (V=0) 6 0.107468D+01 0.031281 0.072026 Vib (V=0) 7 0.107240D+01 0.030357 0.069898 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.423174D+08 7.626519 17.560708 Rotational 0.131082D+06 5.117545 11.783582 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071355 -0.000000000 -0.000106774 2 6 -0.000059568 0.000000000 0.000034391 3 6 0.000128147 -0.000000000 -0.000008408 4 6 -0.000169515 0.000000000 -0.000113917 5 6 -0.000025091 -0.000000000 0.000014486 6 6 0.000013898 0.000000000 0.000203762 7 1 -0.000018899 -0.000000000 -0.000040019 8 7 -0.000022453 0.000000000 0.000012963 9 7 0.000019185 0.000000000 -0.000011077 10 1 0.000025207 -0.000000000 0.000036377 11 1 0.000012351 0.000000000 -0.000004891 12 1 0.000014971 -0.000000000 -0.000008643 13 1 0.000010411 0.000000000 -0.000008250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203762 RMS 0.000057225 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000103207 RMS 0.000032123 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 --- 0.01568 0.01686 0.01823 0.02292 0.02302 Eigenvalues --- 0.02446 0.02756 0.02809 0.02895 0.07052 Eigenvalues --- 0.07104 0.11041 0.11486 0.11985 0.12603 Eigenvalues --- 0.12775 0.16831 0.17414 0.19349 0.19619 Eigenvalues --- 0.30130 0.32041 0.36804 0.36896 0.37069 Eigenvalues --- 0.37371 0.37470 0.42526 0.43015 0.45679 Eigenvalues --- 0.47010 0.52115 1.45671 Angle between quadratic step and forces= 30.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014320 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.62D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64818 0.00003 0.00000 0.00010 0.00010 2.64828 R2 2.62004 -0.00010 0.00000 -0.00021 -0.00021 2.61983 R3 2.04856 -0.00000 0.00000 -0.00001 -0.00001 2.04855 R4 2.64818 0.00003 0.00000 0.00010 0.00010 2.64828 R5 2.05050 -0.00002 0.00000 -0.00005 -0.00005 2.05045 R6 2.62004 -0.00010 0.00000 -0.00021 -0.00021 2.61983 R7 2.04856 -0.00000 0.00000 -0.00001 -0.00001 2.04855 R8 2.66146 -0.00010 0.00000 -0.00023 -0.00023 2.66123 R9 2.04677 0.00004 0.00000 0.00012 0.00012 2.04689 R10 2.66146 -0.00010 0.00000 -0.00023 -0.00023 2.66123 R11 2.59644 -0.00000 0.00000 -0.00003 -0.00003 2.59641 R12 2.04677 0.00004 0.00000 0.00012 0.00012 2.04689 R13 2.10287 0.00002 0.00000 0.00001 0.00001 2.10288 A1 2.09854 -0.00001 0.00000 -0.00002 -0.00002 2.09852 A2 2.10018 0.00002 0.00000 0.00010 0.00010 2.10028 A3 2.08447 -0.00001 0.00000 -0.00008 -0.00008 2.08439 A4 2.11875 -0.00004 0.00000 -0.00020 -0.00020 2.11855 A5 2.08222 0.00002 0.00000 0.00010 0.00010 2.08232 A6 2.08222 0.00002 0.00000 0.00010 0.00010 2.08232 A7 2.09854 -0.00001 0.00000 -0.00002 -0.00002 2.09852 A8 2.10018 0.00002 0.00000 0.00010 0.00010 2.10028 A9 2.08447 -0.00001 0.00000 -0.00008 -0.00008 2.08439 A10 2.04144 0.00005 0.00000 0.00024 0.00024 2.04168 A11 2.13417 -0.00004 0.00000 -0.00032 -0.00032 2.13385 A12 2.10758 -0.00000 0.00000 0.00008 0.00008 2.10766 A13 2.16767 -0.00002 0.00000 -0.00024 -0.00024 2.16743 A14 2.05776 0.00001 0.00000 0.00012 0.00012 2.05788 A15 2.05776 0.00001 0.00000 0.00012 0.00012 2.05788 A16 2.04144 0.00005 0.00000 0.00024 0.00024 2.04168 A17 2.13417 -0.00004 0.00000 -0.00032 -0.00032 2.13385 A18 2.10758 -0.00000 0.00000 0.00008 0.00008 2.10766 A19 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 A20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000486 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-9.195227D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4014 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3865 -DE/DX = -0.0001 ! ! R3 R(1,13) 1.0841 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4014 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0851 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3865 -DE/DX = -0.0001 ! ! R7 R(3,11) 1.0841 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4084 -DE/DX = -0.0001 ! ! R9 R(4,10) 1.0831 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4084 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.374 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0831 -DE/DX = 0.0 ! ! R13 R(8,9) 1.1128 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2372 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.3312 -DE/DX = 0.0 ! ! A3 A(6,1,13) 119.4316 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3953 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.3023 -DE/DX = 0.0 ! ! A6 A(3,2,12) 119.3023 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2372 -DE/DX = 0.0 ! ! A8 A(2,3,11) 120.3312 -DE/DX = 0.0 ! ! A9 A(4,3,11) 119.4316 -DE/DX = 0.0 ! ! A10 A(3,4,5) 116.9658 -DE/DX = 0.0 ! ! A11 A(3,4,10) 122.279 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.7552 -DE/DX = 0.0 ! ! A13 A(4,5,6) 124.1986 -DE/DX = 0.0 ! ! A14 A(4,5,8) 117.9007 -DE/DX = 0.0 ! ! A15 A(6,5,8) 117.9007 -DE/DX = 0.0 ! ! A16 A(1,6,5) 116.9658 -DE/DX = 0.0 ! ! A17 A(1,6,7) 122.279 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.7552 -DE/DX = 0.0 ! ! A19 L(5,8,9,7,-1) 180.0 -DE/DX = 0.0 ! ! A20 L(5,8,9,7,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 180.0 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(13,1,2,12) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(13,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(13,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 180.0 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(12,2,3,11) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D15 D(11,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(11,3,4,10) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(10,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.471793D+00 0.119918D+01 0.400002D+01 x 0.408584D+00 0.103852D+01 0.346412D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.235896D+00 -0.599589D+00 -0.200001D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.951668D+02 0.141023D+02 0.156909D+02 aniso 0.114550D+03 0.169745D+02 0.188867D+02 xx 0.144896D+03 0.214713D+02 0.238901D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.295656D+02 0.438116D+01 0.487470D+01 zx -0.293204D+02 -0.434484D+01 -0.483429D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.111039D+03 0.164543D+02 0.183079D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.02192480 0.00000000 0.09999675 6 2.33126666 0.00000000 -1.19606942 6 4.64060852 -0.00000000 0.09999675 6 4.68335714 -0.00000000 2.71969247 6 2.33126666 0.00000000 3.96509775 6 -0.02082383 0.00000000 2.71969247 1 -1.76888304 0.00000000 3.78437173 7 2.33126666 0.00000000 6.56153793 7 2.33126666 0.00000000 8.66440865 1 6.43141635 -0.00000000 3.78437173 1 6.40812656 -0.00000000 -0.93561070 1 2.33126666 0.00000000 -3.24656843 1 -1.74559325 0.00000000 -0.93561070 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.471793D+00 0.119918D+01 0.400002D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.471793D+00 0.119918D+01 0.400002D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.951668D+02 0.141023D+02 0.156909D+02 aniso 0.114550D+03 0.169745D+02 0.188867D+02 xx 0.941111D+02 0.139458D+02 0.155168D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.295656D+02 0.438116D+01 0.487470D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.161824D+03 0.239798D+02 0.266811D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C6H5N2(1+)\BESSELMAN\28-Mar- 2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C6H5N2(+1) phenyl diazonium (in water)\\1,1\C,0.0516276523,0., -0.0164102839\C,0.0686908125,0.,1.384841341\C,1.2736787367,0.,2.100244 2835\C,2.4855460682,0.,1.4266935241\C,2.4339551913,0.,0.019255315\C,1. 2408733863,0.,-0.7291427994\H,1.2662790171,0.,-1.8119469647\N,3.623854 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punched. TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 6 minutes 50.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 34.8 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 28 12:41:10 2021.