Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556799/Gau-5333.inp" -scrdir="/scratch/webmo-13362/556799/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5334. 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 14-Jan-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; ---------------------------------------------------------- C6H6NBr2(+1) ortho arenium from para-bromoaniline 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 N 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 H 7 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 Br 3 B11 4 A10 5 D9 0 H 2 B12 3 A11 4 D10 0 Br 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.48855 B2 1.35019 B3 1.44505 B4 1.36918 B5 1.50922 B6 1.31779 B7 1.01664 B8 1.01536 B9 1.08579 B10 1.08603 B11 1.88659 B12 1.08415 B13 1.99591 B14 1.09634 A1 121.18596 A2 120.15575 A3 122.93292 A4 116.22621 A5 118.78186 A6 121.00238 A7 121.45731 A8 119.62525 A9 117.91094 A10 117.7992 A11 122.13454 A12 108.79719 A13 109.6859 D1 0.73704 D2 0.64211 D3 -3.32673 D4 -177.27518 D5 9.63956 D6 -178.77825 D7 178.37289 D8 -179.94223 D9 -179.46957 D10 179.15704 D11 -126.50889 D12 120.80664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4885 estimate D2E/DX2 ! ! R2 R(1,6) 1.5092 estimate D2E/DX2 ! ! R3 R(1,14) 1.9959 estimate D2E/DX2 ! ! R4 R(1,15) 1.0963 estimate D2E/DX2 ! ! R5 R(2,3) 1.3502 estimate D2E/DX2 ! ! R6 R(2,13) 1.0842 estimate D2E/DX2 ! ! R7 R(3,4) 1.445 estimate D2E/DX2 ! ! R8 R(3,12) 1.8866 estimate D2E/DX2 ! ! R9 R(4,5) 1.3692 estimate D2E/DX2 ! ! R10 R(4,11) 1.086 estimate D2E/DX2 ! ! R11 R(5,6) 1.4187 estimate D2E/DX2 ! ! R12 R(5,10) 1.0858 estimate D2E/DX2 ! ! R13 R(6,7) 1.3178 estimate D2E/DX2 ! ! R14 R(7,8) 1.0166 estimate D2E/DX2 ! ! R15 R(7,9) 1.0154 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.2262 estimate D2E/DX2 ! ! A2 A(2,1,14) 108.7972 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.6859 estimate D2E/DX2 ! ! A4 A(6,1,14) 108.807 estimate D2E/DX2 ! ! A5 A(6,1,15) 108.97 estimate D2E/DX2 ! ! A6 A(14,1,15) 103.6037 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.186 estimate D2E/DX2 ! ! A8 A(1,2,13) 116.6618 estimate D2E/DX2 ! ! A9 A(3,2,13) 122.1345 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.1558 estimate D2E/DX2 ! ! A11 A(2,3,12) 122.045 estimate D2E/DX2 ! ! A12 A(4,3,12) 117.7992 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.9329 estimate D2E/DX2 ! ! A14 A(3,4,11) 117.9109 estimate D2E/DX2 ! ! A15 A(5,4,11) 119.1536 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.9178 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.4269 estimate D2E/DX2 ! ! A18 A(6,5,10) 119.6253 estimate D2E/DX2 ! ! A19 A(1,6,5) 119.4276 estimate D2E/DX2 ! ! A20 A(1,6,7) 118.7819 estimate D2E/DX2 ! ! A21 A(5,6,7) 121.759 estimate D2E/DX2 ! ! A22 A(6,7,8) 121.0024 estimate D2E/DX2 ! ! A23 A(6,7,9) 121.4573 estimate D2E/DX2 ! ! A24 A(8,7,9) 117.0325 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -3.3267 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 178.1704 estimate D2E/DX2 ! ! D3 D(14,1,2,3) -126.5089 estimate D2E/DX2 ! ! D4 D(14,1,2,13) 54.9882 estimate D2E/DX2 ! ! D5 D(15,1,2,3) 120.8066 estimate D2E/DX2 ! ! D6 D(15,1,2,13) -57.6962 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 4.7325 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -177.2752 estimate D2E/DX2 ! ! D9 D(14,1,6,5) 127.9095 estimate D2E/DX2 ! ! D10 D(14,1,6,7) -54.0982 estimate D2E/DX2 ! ! D11 D(15,1,6,5) -119.7687 estimate D2E/DX2 ! ! D12 D(15,1,6,7) 58.2236 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.737 estimate D2E/DX2 ! ! D14 D(1,2,3,12) -179.1464 estimate D2E/DX2 ! ! D15 D(13,2,3,4) 179.157 estimate D2E/DX2 ! ! D16 D(13,2,3,12) -0.7264 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.6421 estimate D2E/DX2 ! ! D18 D(2,3,4,11) -179.9422 estimate D2E/DX2 ! ! D19 D(12,3,4,5) -179.4696 estimate D2E/DX2 ! ! D20 D(12,3,4,11) -0.0539 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.8766 estimate D2E/DX2 ! ! D22 D(3,4,5,10) 178.8777 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -178.5322 estimate D2E/DX2 ! ! D24 D(11,4,5,10) -0.531 estimate D2E/DX2 ! ! D25 D(4,5,6,1) -3.6099 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 178.4597 estimate D2E/DX2 ! ! D27 D(10,5,6,1) 178.3729 estimate D2E/DX2 ! ! D28 D(10,5,6,7) 0.4425 estimate D2E/DX2 ! ! D29 D(1,6,7,8) 9.6396 estimate D2E/DX2 ! ! D30 D(1,6,7,9) -178.7782 estimate D2E/DX2 ! ! D31 D(5,6,7,8) -172.4171 estimate D2E/DX2 ! ! D32 D(5,6,7,9) -0.8349 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= 81 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 1.488546 3 6 0 1.155072 0.000000 2.187695 4 6 0 2.423041 0.016073 1.494761 5 6 0 2.524992 0.044654 0.129683 6 6 0 1.351577 0.078564 -0.666950 7 7 0 1.407628 0.136822 -1.982263 8 1 0 0.566764 0.275495 -2.536586 9 1 0 2.295403 0.172210 -2.473741 10 1 0 3.499386 0.074215 -0.348464 11 1 0 3.329394 0.014558 2.093070 12 35 0 1.183447 -0.023823 4.073924 13 1 0 -0.968546 -0.025314 1.975032 14 35 0 -1.124128 1.518679 -0.643121 15 1 0 -0.528665 -0.886610 -0.369316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488546 0.000000 3 C 2.473904 1.350185 0.000000 4 C 2.847050 2.423102 1.445047 0.000000 5 C 2.528714 2.867767 2.472668 1.369178 0.000000 6 C 1.509223 2.545407 2.862479 2.413490 1.418689 7 N 2.435057 3.747886 4.179839 3.624271 2.391091 8 H 2.613692 4.074163 4.768735 4.445764 3.316162 9 H 3.379042 4.582385 4.801979 3.973623 2.616639 10 H 3.517476 3.952950 3.454479 2.135270 1.085791 11 H 3.932686 3.383863 2.176429 1.086026 2.121994 12 Br 4.242402 2.843466 1.886593 2.861865 4.166710 13 H 2.199880 1.084154 2.134389 3.425672 3.951583 14 Br 1.995910 2.848518 3.938865 4.405766 4.010742 15 H 1.096338 2.125374 3.187374 3.605854 3.231264 6 7 8 9 10 6 C 0.000000 7 N 1.317795 0.000000 8 H 2.037216 1.016639 0.000000 9 H 2.040605 1.015356 1.732862 0.000000 10 H 2.171298 2.654933 3.664514 2.444581 0.000000 11 H 3.396111 4.507380 5.397585 4.685056 2.448172 12 Br 4.744960 6.062464 6.645956 6.644306 4.993066 13 H 3.517645 4.618730 4.775181 5.521228 5.036959 14 Br 2.864195 3.180034 2.826630 4.105770 4.852853 15 H 2.134351 2.719970 2.692120 3.677644 4.141112 11 12 13 14 15 11 H 0.000000 12 Br 2.920676 0.000000 13 H 4.299745 3.006065 0.000000 14 Br 5.439024 5.473091 3.043492 0.000000 15 H 4.664768 4.839227 2.536000 2.492982 0.000000 Stoichiometry C6H6Br2N(1+) Framework group C1[X(C6H6Br2N)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.106560 0.099551 0.709498 2 6 0 -0.264725 -0.468015 0.594542 3 6 0 -1.285573 0.264805 0.100736 4 6 0 -1.057418 1.620860 -0.343361 5 6 0 0.172929 2.220254 -0.303096 6 6 0 1.296754 1.497692 0.173977 7 7 0 2.502520 2.028735 0.200531 8 1 0 3.316857 1.467406 0.435734 9 1 0 2.673199 2.972735 -0.132157 10 1 0 0.301838 3.236013 -0.664425 11 1 0 -1.904561 2.177425 -0.733280 12 35 0 -3.037520 -0.422086 -0.033785 13 1 0 -0.402323 -1.483276 0.949087 14 35 0 2.387661 -1.122312 -0.212178 15 1 0 1.431267 0.071616 1.756275 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4820216 0.3657191 0.3011830 Standard basis: 6-31G(d) (6D, 7F) There are 177 symmetry adapted cartesian basis functions of A symmetry. There are 177 symmetry adapted basis functions of A symmetry. 177 basis functions, 386 primitive gaussians, 177 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 924.6636120188 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 15. 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 1.106560 0.099551 0.709498 2 C 2 1.9255 1.100 -0.264725 -0.468015 0.594542 3 C 3 1.9255 1.100 -1.285573 0.264805 0.100736 4 C 4 1.9255 1.100 -1.057418 1.620860 -0.343361 5 C 5 1.9255 1.100 0.172929 2.220254 -0.303096 6 C 6 1.9255 1.100 1.296754 1.497692 0.173977 7 N 7 1.8300 1.100 2.502520 2.028735 0.200531 8 H 8 1.4430 1.100 3.316857 1.467406 0.435734 9 H 9 1.4430 1.100 2.673199 2.972735 -0.132157 10 H 10 1.4430 1.100 0.301838 3.236013 -0.664425 11 H 11 1.4430 1.100 -1.904561 2.177425 -0.733280 12 Br 12 2.0945 1.100 -3.037520 -0.422086 -0.033785 13 H 13 1.4430 1.100 -0.402323 -1.483276 0.949087 14 Br 14 2.0945 1.100 2.387661 -1.122312 -0.212178 15 H 15 1.4430 1.100 1.431267 0.071616 1.756275 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 6.47D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. 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= 7188912. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 664. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 830 310. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 664. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 801 792. Error on total polarization charges = 0.00805 SCF Done: E(RB3LYP) = -5430.22212246 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0064 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.94419-482.93957 -61.90599 -61.90124 -56.42704 Alpha occ. eigenvalues -- -56.42279 -56.42262 -56.42238 -56.41835 -56.41834 Alpha occ. eigenvalues -- -14.44205 -10.33874 -10.30938 -10.28990 -10.27439 Alpha occ. eigenvalues -- -10.25899 -10.25101 -8.61679 -8.61277 -6.57181 Alpha occ. eigenvalues -- -6.56728 -6.55732 -6.55673 -6.55382 -6.55330 Alpha occ. eigenvalues -- -2.68712 -2.68327 -2.68292 -2.68278 -2.67912 Alpha occ. eigenvalues -- -2.67873 -2.67124 -2.67124 -2.66798 -2.66797 Alpha occ. eigenvalues -- -1.01944 -0.91677 -0.85348 -0.83191 -0.77401 Alpha occ. eigenvalues -- -0.75481 -0.68470 -0.66074 -0.59676 -0.59444 Alpha occ. eigenvalues -- -0.53079 -0.50517 -0.49789 -0.48957 -0.46493 Alpha occ. eigenvalues -- -0.42150 -0.40875 -0.40436 -0.39468 -0.32259 Alpha occ. eigenvalues -- -0.31732 -0.31370 -0.31027 -0.27225 Alpha virt. eigenvalues -- -0.14947 -0.04575 -0.04014 -0.01336 0.05282 Alpha virt. eigenvalues -- 0.05768 0.08305 0.10817 0.13086 0.14244 Alpha virt. eigenvalues -- 0.14819 0.16159 0.19296 0.22615 0.23580 Alpha virt. eigenvalues -- 0.26728 0.28391 0.30712 0.35203 0.37260 Alpha virt. eigenvalues -- 0.39747 0.41350 0.42131 0.43080 0.43735 Alpha virt. eigenvalues -- 0.43778 0.44359 0.44662 0.45324 0.46523 Alpha virt. eigenvalues -- 0.47190 0.48757 0.49128 0.50197 0.51672 Alpha virt. eigenvalues -- 0.54052 0.54294 0.55734 0.56777 0.58980 Alpha virt. eigenvalues -- 0.60435 0.63836 0.64341 0.68893 0.70439 Alpha virt. eigenvalues -- 0.72702 0.76111 0.76517 0.78767 0.80229 Alpha virt. eigenvalues -- 0.81716 0.81864 0.83830 0.85467 0.85823 Alpha virt. eigenvalues -- 0.88504 0.92383 0.94717 0.95370 0.98008 Alpha virt. eigenvalues -- 0.99944 1.07776 1.11128 1.16159 1.20819 Alpha virt. eigenvalues -- 1.21790 1.28293 1.31169 1.34569 1.39858 Alpha virt. eigenvalues -- 1.42354 1.44557 1.50216 1.51078 1.53405 Alpha virt. eigenvalues -- 1.57739 1.63316 1.66343 1.68574 1.75383 Alpha virt. eigenvalues -- 1.79706 1.84893 1.86235 1.90829 1.92321 Alpha virt. eigenvalues -- 1.93887 1.97182 2.04581 2.07696 2.12870 Alpha virt. eigenvalues -- 2.15073 2.17637 2.18371 2.25608 2.28202 Alpha virt. eigenvalues -- 2.39406 2.40461 2.50244 2.53049 2.53459 Alpha virt. eigenvalues -- 2.58845 2.63734 2.68008 2.77919 2.80392 Alpha virt. eigenvalues -- 3.02865 3.20242 3.77605 4.00519 4.05718 Alpha virt. eigenvalues -- 4.11147 4.27962 4.31900 4.62304 8.57824 Alpha virt. eigenvalues -- 8.60600 72.77701 73.34344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.240538 0.302535 -0.014753 -0.037938 -0.033996 0.316300 2 C 0.302535 5.068436 0.580645 -0.025585 -0.036810 -0.015739 3 C -0.014753 0.580645 4.737785 0.420727 -0.036408 -0.022867 4 C -0.037938 -0.025585 0.420727 4.927867 0.534014 0.006580 5 C -0.033996 -0.036810 -0.036408 0.534014 4.941330 0.468674 6 C 0.316300 -0.015739 -0.022867 0.006580 0.468674 4.572866 7 N -0.067049 0.004833 0.000374 0.004232 -0.057246 0.386090 8 H -0.006582 0.000332 -0.000037 -0.000079 0.003704 -0.025281 9 H 0.003837 -0.000078 0.000010 0.000078 -0.004088 -0.020827 10 H 0.004358 -0.000265 0.003831 -0.028011 0.365938 -0.040725 11 H 0.000053 0.005690 -0.038755 0.358907 -0.031352 0.004124 12 Br 0.004970 -0.065428 0.282856 -0.055575 0.005849 -0.000079 13 H -0.038744 0.363006 -0.027217 0.004531 0.000171 0.003156 14 Br 0.251488 -0.046325 0.002300 -0.001033 0.005657 -0.043387 15 H 0.355932 -0.030160 -0.000017 0.000027 0.002260 -0.027673 7 8 9 10 11 12 1 C -0.067049 -0.006582 0.003837 0.004358 0.000053 0.004970 2 C 0.004833 0.000332 -0.000078 -0.000265 0.005690 -0.065428 3 C 0.000374 -0.000037 0.000010 0.003831 -0.038755 0.282856 4 C 0.004232 -0.000079 0.000078 -0.028011 0.358907 -0.055575 5 C -0.057246 0.003704 -0.004088 0.365938 -0.031352 0.005849 6 C 0.386090 -0.025281 -0.020827 -0.040725 0.004124 -0.000079 7 N 6.823186 0.306300 0.310733 -0.005769 -0.000105 0.000001 8 H 0.306300 0.301959 -0.015994 -0.000116 0.000002 -0.000000 9 H 0.310733 -0.015994 0.296681 0.003693 -0.000008 -0.000000 10 H -0.005769 -0.000116 0.003693 0.477465 -0.005082 -0.000089 11 H -0.000105 0.000002 -0.000008 -0.005082 0.475917 -0.001783 12 Br 0.000001 -0.000000 -0.000000 -0.000089 -0.001783 34.887853 13 H -0.000067 -0.000002 0.000002 0.000008 -0.000108 -0.002682 14 Br -0.015043 0.015365 0.000084 -0.000071 -0.000001 -0.000106 15 H -0.005716 0.000670 -0.000137 -0.000099 0.000009 -0.000068 13 14 15 1 C -0.038744 0.251488 0.355932 2 C 0.363006 -0.046325 -0.030160 3 C -0.027217 0.002300 -0.000017 4 C 0.004531 -0.001033 0.000027 5 C 0.000171 0.005657 0.002260 6 C 0.003156 -0.043387 -0.027673 7 N -0.000067 -0.015043 -0.005716 8 H -0.000002 0.015365 0.000670 9 H 0.000002 0.000084 -0.000137 10 H 0.000008 -0.000071 -0.000099 11 H -0.000108 -0.000001 0.000009 12 Br -0.002682 -0.000106 -0.000068 13 H 0.468565 -0.000266 -0.001860 14 Br -0.000266 34.888850 -0.033667 15 H -0.001860 -0.033667 0.438725 Mulliken charges: 1 1 C -0.280950 2 C -0.105089 3 C 0.111525 4 C -0.108742 5 C -0.127697 6 C 0.438789 7 N -0.684754 8 H 0.419756 9 H 0.426015 10 H 0.224936 11 H 0.232492 12 Br -0.055717 13 H 0.231509 14 Br -0.023846 15 H 0.301774 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020824 2 C 0.126420 3 C 0.111525 4 C 0.123750 5 C 0.097238 6 C 0.438789 7 N 0.161017 12 Br -0.055717 14 Br -0.023846 Electronic spatial extent (au): = 3010.3436 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.2532 Y= 7.9779 Z= 1.4549 Tot= 10.2404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.1719 YY= -50.7614 ZZ= -72.4679 XY= 12.6942 XZ= 3.6890 YZ= -3.2015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6285 YY= 7.0390 ZZ= -14.6675 XY= 12.6942 XZ= 3.6890 YZ= -3.2015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.5188 YYY= 20.9964 ZZZ= -1.4884 XYY= 30.7781 XXY= 27.1035 XXZ= -1.1362 XZZ= 1.3327 YZZ= -14.3141 YYZ= -12.4378 XYZ= 4.8518 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1807.4858 YYYY= -550.1819 ZZZZ= -128.3891 XXXY= 105.2256 XXXZ= 8.9788 YYYX= 69.0813 YYYZ= -26.2008 ZZZX= -1.6402 ZZZY= 6.2842 XXYY= -345.6040 XXZZ= -372.0179 YYZZ= -145.6972 XXYZ= 9.3308 YYXZ= -10.5873 ZZXY= -11.6703 N-N= 9.246636120188D+02 E-N=-1.476090782064D+04 KE= 5.395884151286D+03 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000468485 -0.001377273 0.000067258 2 6 0.000755048 0.000850424 0.004312622 3 6 -0.003459738 -0.000081860 -0.009325253 4 6 0.003293776 0.000108234 -0.002978311 5 6 0.002730092 -0.000374610 0.006354087 6 6 -0.001814589 0.000031170 -0.009906147 7 7 -0.000932309 0.001088266 0.008672453 8 1 0.000614253 -0.001394651 -0.000377846 9 1 0.000218274 -0.000144658 -0.000007284 10 1 -0.000996370 -0.000129698 0.000416581 11 1 -0.000301641 0.000079692 -0.000957245 12 35 -0.000476063 -0.000134747 0.003406572 13 1 0.000294956 -0.000260160 -0.000613640 14 35 -0.000796429 0.000674303 0.000585519 15 1 0.000402255 0.001065567 0.000350635 ------------------------------------------------------------------- Cartesian Forces: Max 0.009906147 RMS 0.002933722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008294600 RMS 0.001554460 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00881 0.01476 0.01668 0.01797 0.01946 Eigenvalues --- 0.02075 0.02186 0.02328 0.02779 0.02843 Eigenvalues --- 0.04975 0.06904 0.11220 0.14266 0.15990 Eigenvalues --- 0.15993 0.15999 0.16000 0.16000 0.17428 Eigenvalues --- 0.18922 0.22196 0.23226 0.24135 0.24981 Eigenvalues --- 0.25000 0.30861 0.32874 0.34090 0.35276 Eigenvalues --- 0.35304 0.35497 0.38007 0.41472 0.44879 Eigenvalues --- 0.45087 0.49559 0.53551 0.62484 RFO step: Lambda=-5.66008379D-04 EMin= 8.80782394D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01891315 RMS(Int)= 0.00024719 Iteration 2 RMS(Cart)= 0.00026235 RMS(Int)= 0.00005338 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81294 -0.00087 0.00000 -0.00240 -0.00241 2.81053 R2 2.85202 0.00060 0.00000 0.00242 0.00242 2.85443 R3 3.77172 0.00077 0.00000 0.00536 0.00536 3.77708 R4 2.07178 -0.00117 0.00000 -0.00342 -0.00342 2.06835 R5 2.55148 -0.00387 0.00000 -0.00724 -0.00724 2.54424 R6 2.04875 -0.00053 0.00000 -0.00150 -0.00150 2.04725 R7 2.73074 0.00125 0.00000 0.00277 0.00278 2.73353 R8 3.56514 0.00340 0.00000 0.01792 0.01792 3.58306 R9 2.58737 -0.00534 0.00000 -0.01056 -0.01056 2.57682 R10 2.05229 -0.00078 0.00000 -0.00220 -0.00220 2.05009 R11 2.68093 0.00296 0.00000 0.00718 0.00718 2.68811 R12 2.05185 -0.00108 0.00000 -0.00305 -0.00305 2.04879 R13 2.49027 -0.00829 0.00000 -0.01326 -0.01326 2.47701 R14 1.92117 -0.00049 0.00000 -0.00108 -0.00108 1.92009 R15 1.91875 0.00019 0.00000 0.00041 0.00041 1.91916 A1 2.02853 -0.00036 0.00000 -0.00024 -0.00027 2.02826 A2 1.89887 -0.00114 0.00000 -0.00766 -0.00764 1.89123 A3 1.91438 0.00007 0.00000 -0.00028 -0.00028 1.91410 A4 1.89904 0.00137 0.00000 0.00723 0.00724 1.90628 A5 1.90188 0.00011 0.00000 0.00049 0.00049 1.90238 A6 1.80823 0.00001 0.00000 0.00061 0.00059 1.80882 A7 2.11509 -0.00122 0.00000 -0.00535 -0.00537 2.10973 A8 2.03613 0.00019 0.00000 -0.00003 -0.00003 2.03611 A9 2.13165 0.00103 0.00000 0.00523 0.00523 2.13688 A10 2.09711 0.00298 0.00000 0.01117 0.01117 2.10828 A11 2.13009 -0.00242 0.00000 -0.00928 -0.00928 2.12080 A12 2.05598 -0.00056 0.00000 -0.00189 -0.00189 2.05410 A13 2.14558 -0.00124 0.00000 -0.00617 -0.00617 2.13941 A14 2.05793 0.00128 0.00000 0.00720 0.00719 2.06513 A15 2.07962 -0.00004 0.00000 -0.00098 -0.00099 2.07864 A16 2.09296 0.00001 0.00000 0.00081 0.00079 2.09375 A17 2.10185 0.00007 0.00000 0.00019 0.00018 2.10203 A18 2.08785 -0.00007 0.00000 -0.00075 -0.00076 2.08710 A19 2.08440 -0.00016 0.00000 0.00074 0.00070 2.08510 A20 2.07313 0.00102 0.00000 0.00328 0.00328 2.07641 A21 2.12509 -0.00086 0.00000 -0.00434 -0.00434 2.12075 A22 2.11189 0.00100 0.00000 0.00761 0.00736 2.11925 A23 2.11983 -0.00052 0.00000 -0.00181 -0.00207 2.11776 A24 2.04260 -0.00033 0.00000 -0.00064 -0.00089 2.04171 D1 -0.05806 0.00008 0.00000 0.00840 0.00841 -0.04965 D2 3.10966 0.00029 0.00000 0.01453 0.01453 3.12419 D3 -2.20800 -0.00055 0.00000 0.00516 0.00516 -2.20283 D4 0.95973 -0.00034 0.00000 0.01129 0.01128 0.97101 D5 2.10847 0.00001 0.00000 0.00864 0.00863 2.11711 D6 -1.00699 0.00022 0.00000 0.01477 0.01476 -0.99223 D7 0.08260 -0.00007 0.00000 -0.01494 -0.01494 0.06766 D8 -3.09404 -0.00021 0.00000 -0.02514 -0.02517 -3.11921 D9 2.23244 -0.00075 0.00000 -0.01945 -0.01944 2.21300 D10 -0.94419 -0.00089 0.00000 -0.02965 -0.02968 -0.97387 D11 -2.09036 0.00001 0.00000 -0.01478 -0.01477 -2.10513 D12 1.01619 -0.00012 0.00000 -0.02499 -0.02500 0.99119 D13 0.01286 -0.00001 0.00000 0.00352 0.00353 0.01639 D14 -3.12669 0.00012 0.00000 0.00458 0.00458 -3.12212 D15 3.12688 -0.00024 0.00000 -0.00304 -0.00304 3.12384 D16 -0.01268 -0.00012 0.00000 -0.00198 -0.00199 -0.01467 D17 0.01121 -0.00007 0.00000 -0.00986 -0.00987 0.00133 D18 -3.14058 0.00001 0.00000 -0.00336 -0.00337 3.13923 D19 -3.13233 -0.00020 0.00000 -0.01089 -0.01090 3.13995 D20 -0.00094 -0.00011 0.00000 -0.00439 -0.00439 -0.00533 D21 0.01530 0.00009 0.00000 0.00286 0.00283 0.01813 D22 3.12200 0.00013 0.00000 0.01116 0.01113 3.13314 D23 -3.11597 -0.00000 0.00000 -0.00376 -0.00377 -3.11974 D24 -0.00927 0.00004 0.00000 0.00454 0.00453 -0.00473 D25 -0.06300 -0.00000 0.00000 0.00967 0.00966 -0.05335 D26 3.11471 0.00009 0.00000 0.02003 0.02000 3.13471 D27 3.11319 -0.00004 0.00000 0.00142 0.00141 3.11460 D28 0.00772 0.00005 0.00000 0.01178 0.01175 0.01947 D29 0.16824 -0.00104 0.00000 -0.03322 -0.03323 0.13501 D30 -3.12027 0.00019 0.00000 0.00921 0.00922 -3.11105 D31 -3.00925 -0.00116 0.00000 -0.04356 -0.04357 -3.05282 D32 -0.01457 0.00007 0.00000 -0.00114 -0.00112 -0.01569 Item Value Threshold Converged? Maximum Force 0.008295 0.000450 NO RMS Force 0.001554 0.000300 NO Maximum Displacement 0.092684 0.001800 NO RMS Displacement 0.018942 0.001200 NO Predicted change in Energy=-2.858415D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002898 0.012686 -0.000469 2 6 0 -0.001772 0.000097 1.486748 3 6 0 1.154269 -0.003205 2.176842 4 6 0 2.426930 0.025778 1.489883 5 6 0 2.526888 0.059022 0.130366 6 6 0 1.349958 0.088574 -0.668029 7 7 0 1.410767 0.128562 -1.976783 8 1 0 0.572979 0.226449 -2.543281 9 1 0 2.301688 0.153368 -2.463646 10 1 0 3.499233 0.087978 -0.348323 11 1 0 3.333565 0.024215 2.085645 12 35 0 1.176939 -0.050686 4.072186 13 1 0 -0.969008 -0.037370 1.973284 14 35 0 -1.127468 1.546040 -0.616223 15 1 0 -0.536707 -0.865985 -0.375930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487271 0.000000 3 C 2.465759 1.346355 0.000000 4 C 2.850506 2.428840 1.446519 0.000000 5 C 2.533591 2.870081 2.464958 1.363592 0.000000 6 C 1.510502 2.545204 2.853070 2.412550 1.422488 7 N 2.432632 3.742702 4.163623 3.613991 2.385506 8 H 2.615956 4.077096 4.761323 4.443401 3.315747 9 H 3.376115 4.575482 4.782804 3.957570 2.605478 10 H 3.520170 3.953763 3.447264 2.129015 1.084175 11 H 3.934970 3.388766 2.181376 1.084860 2.115433 12 Br 4.240583 2.841905 1.896074 2.869950 4.168014 13 H 2.198084 1.083359 2.133286 3.430752 3.953091 14 Br 1.998746 2.842467 3.925264 4.402344 4.015338 15 H 1.094526 2.122692 3.181262 3.613813 3.239998 6 7 8 9 10 6 C 0.000000 7 N 1.310777 0.000000 8 H 2.034521 1.016066 0.000000 9 H 2.033280 1.015574 1.732084 0.000000 10 H 2.172923 2.648626 3.660598 2.431662 0.000000 11 H 3.394342 4.495705 5.393393 4.666637 2.440432 12 Br 4.745415 6.056140 6.648757 6.635043 4.995315 13 H 3.517101 4.614531 4.779821 5.515449 5.036938 14 Br 2.874810 3.209830 2.889013 4.136619 4.858403 15 H 2.134481 2.710076 2.668750 3.667987 4.147242 11 12 13 14 15 11 H 0.000000 12 Br 2.933086 0.000000 13 H 4.304481 3.001775 0.000000 14 Br 5.432942 5.462692 3.039382 0.000000 15 H 4.672346 4.836013 2.528299 2.494916 0.000000 Stoichiometry C6H6Br2N(1+) Framework group C1[X(C6H6Br2N)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.109726 0.104529 0.708245 2 6 0 -0.260622 -0.462432 0.595662 3 6 0 -1.272747 0.270733 0.094921 4 6 0 -1.049858 1.623630 -0.365957 5 6 0 0.174681 2.221924 -0.322002 6 6 0 1.298963 1.503786 0.171697 7 7 0 2.491088 2.046563 0.220350 8 1 0 3.306644 1.509463 0.501032 9 1 0 2.653595 2.994464 -0.105940 10 1 0 0.304034 3.235581 -0.684223 11 1 0 -1.893548 2.177303 -0.764148 12 35 0 -3.033001 -0.423187 -0.027876 13 1 0 -0.400730 -1.471909 0.963077 14 35 0 2.380319 -1.131678 -0.214995 15 1 0 1.435396 0.076394 1.752819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4650195 0.3672417 0.3017275 Standard basis: 6-31G(d) (6D, 7F) There are 177 symmetry adapted cartesian basis functions of A symmetry. There are 177 symmetry adapted basis functions of A symmetry. 177 basis functions, 386 primitive gaussians, 177 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 924.2103976602 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 15. 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 1.109726 0.104529 0.708245 2 C 2 1.9255 1.100 -0.260622 -0.462432 0.595662 3 C 3 1.9255 1.100 -1.272747 0.270733 0.094921 4 C 4 1.9255 1.100 -1.049858 1.623630 -0.365957 5 C 5 1.9255 1.100 0.174681 2.221924 -0.322002 6 C 6 1.9255 1.100 1.298963 1.503786 0.171697 7 N 7 1.8300 1.100 2.491088 2.046563 0.220350 8 H 8 1.4430 1.100 3.306644 1.509463 0.501032 9 H 9 1.4430 1.100 2.653595 2.994464 -0.105940 10 H 10 1.4430 1.100 0.304034 3.235581 -0.684223 11 H 11 1.4430 1.100 -1.893548 2.177303 -0.764148 12 Br 12 2.0945 1.100 -3.033001 -0.423187 -0.027876 13 H 13 1.4430 1.100 -0.400730 -1.471909 0.963077 14 Br 14 2.0945 1.100 2.380319 -1.131678 -0.214995 15 H 15 1.4430 1.100 1.435396 0.076394 1.752819 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 6.44D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-13362/556799/Gau-5334.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000963 -0.000076 0.000180 Ang= 0.11 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. 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= 7161075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 329. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1488 659. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 329. Iteration 1 A^-1*A deviation from orthogonality is 6.03D-15 for 815 790. Error on total polarization charges = 0.00806 SCF Done: E(RB3LYP) = -5430.22247032 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000273482 -0.000562306 -0.000223728 2 6 0.000243222 0.000181544 0.002053095 3 6 -0.000836855 0.000216376 -0.002656845 4 6 0.001070998 -0.000144297 0.000101095 5 6 0.001010870 0.000436418 0.002115867 6 6 -0.001404091 -0.001070769 -0.002850396 7 7 -0.000533759 0.001057746 0.002441112 8 1 0.000154762 -0.000550356 -0.000533347 9 1 0.000070944 -0.000071079 -0.000318146 10 1 -0.000108741 0.000120320 -0.000382802 11 1 -0.000171983 -0.000017420 0.000097852 12 35 -0.000034361 -0.000023648 0.000683505 13 1 0.000040550 -0.000049816 -0.000164767 14 35 0.000408927 0.000108463 -0.000089117 15 1 -0.000183967 0.000368824 -0.000273378 ------------------------------------------------------------------- Cartesian Forces: Max 0.002850396 RMS 0.000941556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001729075 RMS 0.000433241 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.48D-04 DEPred=-2.86D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 9.60D-02 DXNew= 5.0454D-01 2.8811D-01 Trust test= 1.22D+00 RLast= 9.60D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00799 0.01498 0.01721 0.01800 0.01939 Eigenvalues --- 0.02075 0.02193 0.02317 0.02518 0.02792 Eigenvalues --- 0.05025 0.06903 0.11250 0.14310 0.15396 Eigenvalues --- 0.15990 0.15996 0.16000 0.16138 0.17814 Eigenvalues --- 0.19006 0.21831 0.22403 0.23962 0.24985 Eigenvalues --- 0.25188 0.30974 0.33168 0.34120 0.35265 Eigenvalues --- 0.35426 0.35485 0.38036 0.39705 0.44911 Eigenvalues --- 0.45075 0.50161 0.53111 0.61187 RFO step: Lambda=-1.11091383D-04 EMin= 7.98543633D-03 Quartic linear search produced a step of 0.27973. Iteration 1 RMS(Cart)= 0.01375450 RMS(Int)= 0.00013514 Iteration 2 RMS(Cart)= 0.00012986 RMS(Int)= 0.00004725 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81053 0.00060 -0.00067 0.00248 0.00181 2.81234 R2 2.85443 -0.00041 0.00068 -0.00167 -0.00100 2.85343 R3 3.77708 -0.00012 0.00150 -0.00155 -0.00005 3.77703 R4 2.06835 -0.00011 -0.00096 -0.00013 -0.00109 2.06727 R5 2.54424 -0.00094 -0.00202 -0.00168 -0.00370 2.54054 R6 2.04725 -0.00011 -0.00042 -0.00027 -0.00069 2.04656 R7 2.73353 0.00015 0.00078 0.00009 0.00088 2.73441 R8 3.58306 0.00068 0.00501 0.00308 0.00809 3.59115 R9 2.57682 -0.00051 -0.00295 -0.00040 -0.00335 2.57346 R10 2.05009 -0.00009 -0.00062 -0.00014 -0.00075 2.04933 R11 2.68811 0.00173 0.00201 0.00472 0.00673 2.69484 R12 2.04879 0.00008 -0.00085 0.00053 -0.00032 2.04847 R13 2.47701 -0.00159 -0.00371 -0.00213 -0.00584 2.47116 R14 1.92009 0.00012 -0.00030 0.00044 0.00013 1.92022 R15 1.91916 0.00021 0.00012 0.00056 0.00068 1.91983 A1 2.02826 0.00001 -0.00007 0.00017 0.00004 2.02831 A2 1.89123 0.00024 -0.00214 -0.00062 -0.00276 1.88847 A3 1.91410 0.00024 -0.00008 0.00573 0.00566 1.91976 A4 1.90628 -0.00058 0.00202 -0.00776 -0.00573 1.90055 A5 1.90238 0.00006 0.00014 0.00274 0.00286 1.90524 A6 1.80882 0.00003 0.00017 -0.00045 -0.00028 1.80854 A7 2.10973 -0.00039 -0.00150 -0.00175 -0.00328 2.10645 A8 2.03611 0.00006 -0.00001 0.00011 0.00011 2.03621 A9 2.13688 0.00033 0.00146 0.00175 0.00322 2.14010 A10 2.10828 0.00109 0.00312 0.00436 0.00747 2.11575 A11 2.12080 -0.00061 -0.00260 -0.00219 -0.00478 2.11602 A12 2.05410 -0.00048 -0.00053 -0.00216 -0.00269 2.05141 A13 2.13941 -0.00064 -0.00173 -0.00317 -0.00492 2.13450 A14 2.06513 0.00014 0.00201 -0.00018 0.00184 2.06697 A15 2.07864 0.00050 -0.00028 0.00334 0.00307 2.08171 A16 2.09375 0.00007 0.00022 0.00101 0.00120 2.09495 A17 2.10203 0.00037 0.00005 0.00276 0.00282 2.10485 A18 2.08710 -0.00044 -0.00021 -0.00369 -0.00390 2.08320 A19 2.08510 -0.00014 0.00020 0.00035 0.00044 2.08554 A20 2.07641 0.00003 0.00092 -0.00030 0.00057 2.07699 A21 2.12075 0.00012 -0.00121 0.00086 -0.00040 2.12036 A22 2.11925 0.00055 0.00206 0.00430 0.00614 2.12539 A23 2.11776 -0.00001 -0.00058 0.00067 -0.00012 2.11764 A24 2.04171 -0.00049 -0.00025 -0.00324 -0.00370 2.03800 D1 -0.04965 -0.00014 0.00235 0.00825 0.01062 -0.03904 D2 3.12419 -0.00016 0.00407 0.00487 0.00894 3.13314 D3 -2.20283 0.00043 0.00144 0.01893 0.02039 -2.18244 D4 0.97101 0.00041 0.00316 0.01555 0.01872 0.98973 D5 2.11711 0.00015 0.00242 0.01689 0.01931 2.13642 D6 -0.99223 0.00013 0.00413 0.01350 0.01764 -0.97459 D7 0.06766 -0.00004 -0.00418 -0.01807 -0.02224 0.04542 D8 -3.11921 0.00021 -0.00704 0.00424 -0.00280 -3.12201 D9 2.21300 -0.00019 -0.00544 -0.02508 -0.03051 2.18249 D10 -0.97387 0.00006 -0.00830 -0.00277 -0.01107 -0.98493 D11 -2.10513 -0.00043 -0.00413 -0.02820 -0.03232 -2.13745 D12 0.99119 -0.00018 -0.00699 -0.00590 -0.01289 0.97831 D13 0.01639 0.00016 0.00099 0.00172 0.00272 0.01912 D14 -3.12212 0.00006 0.00128 -0.00130 -0.00002 -3.12213 D15 3.12384 0.00017 -0.00085 0.00527 0.00443 3.12827 D16 -0.01467 0.00008 -0.00056 0.00224 0.00169 -0.01298 D17 0.00133 -0.00000 -0.00276 -0.00243 -0.00519 -0.00386 D18 3.13923 -0.00010 -0.00094 -0.00534 -0.00629 3.13294 D19 3.13995 0.00008 -0.00305 0.00049 -0.00256 3.13740 D20 -0.00533 -0.00001 -0.00123 -0.00243 -0.00365 -0.00898 D21 0.01813 -0.00018 0.00079 -0.00794 -0.00716 0.01097 D22 3.13314 -0.00014 0.00311 -0.00460 -0.00148 3.13166 D23 -3.11974 -0.00009 -0.00105 -0.00499 -0.00605 -3.12579 D24 -0.00473 -0.00005 0.00127 -0.00165 -0.00038 -0.00511 D25 -0.05335 0.00019 0.00270 0.01809 0.02079 -0.03255 D26 3.13471 -0.00006 0.00559 -0.00477 0.00083 3.13554 D27 3.11460 0.00014 0.00039 0.01468 0.01508 3.12969 D28 0.01947 -0.00012 0.00329 -0.00818 -0.00488 0.01459 D29 0.13501 -0.00059 -0.00930 -0.02854 -0.03784 0.09717 D30 -3.11105 -0.00005 0.00258 -0.00855 -0.00596 -3.11701 D31 -3.05282 -0.00034 -0.01219 -0.00577 -0.01797 -3.07079 D32 -0.01569 0.00020 -0.00031 0.01421 0.01390 -0.00179 Item Value Threshold Converged? Maximum Force 0.001729 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.060042 0.001800 NO RMS Displacement 0.013751 0.001200 NO Predicted change in Energy=-7.534341D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004709 0.013104 -0.000906 2 6 0 -0.002915 -0.005640 1.487203 3 6 0 1.153988 -0.007937 2.172013 4 6 0 2.429496 0.031298 1.489879 5 6 0 2.527708 0.067805 0.132098 6 6 0 1.347821 0.081796 -0.668704 7 7 0 1.408915 0.123453 -1.974295 8 1 0 0.572647 0.194676 -2.547110 9 1 0 2.300368 0.148783 -2.460902 10 1 0 3.497792 0.105981 -0.350133 11 1 0 3.334538 0.035960 2.087319 12 35 0 1.174803 -0.063382 4.071444 13 1 0 -0.969502 -0.046657 1.973932 14 35 0 -1.104228 1.569320 -0.604337 15 1 0 -0.551358 -0.853035 -0.385233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488228 0.000000 3 C 2.462641 1.344395 0.000000 4 C 2.854493 2.432694 1.446985 0.000000 5 C 2.536498 2.871543 2.460507 1.361817 0.000000 6 C 1.509971 2.545598 2.848736 2.414964 1.426048 7 N 2.429974 3.740574 4.156215 3.612559 2.385726 8 H 2.617148 4.080083 4.759111 4.446556 3.319114 9 H 3.373925 4.573455 4.775212 3.954636 2.604206 10 H 3.521094 3.955150 3.444941 2.128962 1.084005 11 H 3.938499 3.391234 2.182635 1.084461 2.115390 12 Br 4.240417 2.840539 1.900354 2.871881 4.167254 13 H 2.198723 1.082995 2.133061 3.434178 3.954230 14 Br 1.998720 2.840410 3.910934 4.386167 3.998481 15 H 1.093950 2.127177 3.187774 3.630920 3.255184 6 7 8 9 10 6 C 0.000000 7 N 1.307684 0.000000 8 H 2.035202 1.016137 0.000000 9 H 2.030716 1.015932 1.730480 0.000000 10 H 2.173579 2.646057 3.659379 2.427138 0.000000 11 H 3.397765 4.495819 5.397329 4.665677 2.443916 12 Br 4.745526 6.053155 6.650898 6.632002 4.997530 13 H 3.517103 4.612408 4.782916 5.513438 5.037985 14 Br 2.868696 3.206744 2.911344 4.129896 4.835760 15 H 2.135684 2.705793 2.652319 3.666658 4.161317 11 12 13 14 15 11 H 0.000000 12 Br 2.934464 0.000000 13 H 4.306326 2.999647 0.000000 14 Br 5.412841 5.451846 3.045818 0.000000 15 H 4.690843 4.844085 2.527993 2.494289 0.000000 Stoichiometry C6H6Br2N(1+) Framework group C1[X(C6H6Br2N)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.111000 0.102149 0.719527 2 6 0 -0.262179 -0.460573 0.607518 3 6 0 -1.265106 0.273962 0.095665 4 6 0 -1.039927 1.620847 -0.382833 5 6 0 0.185191 2.213800 -0.337653 6 6 0 1.304813 1.500039 0.182544 7 7 0 2.495057 2.039298 0.233098 8 1 0 3.307219 1.514952 0.546128 9 1 0 2.661033 2.985116 -0.098559 10 1 0 0.324704 3.221370 -0.712361 11 1 0 -1.879808 2.169656 -0.794494 12 35 0 -3.030902 -0.417827 -0.025733 13 1 0 -0.407595 -1.465908 0.983064 14 35 0 2.370352 -1.132726 -0.220684 15 1 0 1.445564 0.067765 1.760494 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4662989 0.3681745 0.3028251 Standard basis: 6-31G(d) (6D, 7F) There are 177 symmetry adapted cartesian basis functions of A symmetry. There are 177 symmetry adapted basis functions of A symmetry. 177 basis functions, 386 primitive gaussians, 177 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 924.8011538427 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 15. 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 1.111000 0.102149 0.719527 2 C 2 1.9255 1.100 -0.262179 -0.460573 0.607518 3 C 3 1.9255 1.100 -1.265106 0.273962 0.095665 4 C 4 1.9255 1.100 -1.039927 1.620847 -0.382833 5 C 5 1.9255 1.100 0.185191 2.213800 -0.337653 6 C 6 1.9255 1.100 1.304813 1.500039 0.182544 7 N 7 1.8300 1.100 2.495057 2.039298 0.233098 8 H 8 1.4430 1.100 3.307219 1.514952 0.546128 9 H 9 1.4430 1.100 2.661033 2.985116 -0.098559 10 H 10 1.4430 1.100 0.324704 3.221370 -0.712361 11 H 11 1.4430 1.100 -1.879808 2.169656 -0.794494 12 Br 12 2.0945 1.100 -3.030902 -0.417827 -0.025733 13 H 13 1.4430 1.100 -0.407595 -1.465908 0.983064 14 Br 14 2.0945 1.100 2.370352 -1.132726 -0.220684 15 H 15 1.4430 1.100 1.445564 0.067765 1.760494 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 6.43D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-13362/556799/Gau-5334.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000101 -0.000052 0.001086 Ang= 0.13 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. 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= 7216803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1513. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1513 275. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1513. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1545 1403. Error on total polarization charges = 0.00805 SCF Done: E(RB3LYP) = -5430.22255178 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000031252 -0.000929262 0.000083240 2 6 -0.000223638 -0.000188666 -0.000261118 3 6 0.000337434 0.000177046 0.000805174 4 6 -0.000227513 -0.000034680 0.000320346 5 6 0.000049469 -0.000031504 -0.000500107 6 6 -0.000140140 0.000815710 0.001180065 7 7 0.000382502 -0.000209133 -0.000797873 8 1 0.000036307 -0.000089680 -0.000137136 9 1 -0.000050082 -0.000077673 -0.000173644 10 1 0.000130240 0.000077047 -0.000262278 11 1 -0.000037901 0.000012889 0.000219433 12 35 0.000093493 0.000020735 -0.000337400 13 1 -0.000045163 -0.000089280 0.000033762 14 35 0.000015043 0.000452969 -0.000198225 15 1 -0.000351304 0.000093482 0.000025762 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180065 RMS 0.000360619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001114216 RMS 0.000224791 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.15D-05 DEPred=-7.53D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 8.81D-02 DXNew= 5.0454D-01 2.6432D-01 Trust test= 1.08D+00 RLast= 8.81D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00568 0.01529 0.01722 0.01900 0.02011 Eigenvalues --- 0.02074 0.02194 0.02332 0.02466 0.02790 Eigenvalues --- 0.04871 0.06903 0.11380 0.14154 0.15488 Eigenvalues --- 0.15991 0.15998 0.16006 0.16135 0.17671 Eigenvalues --- 0.19742 0.22218 0.22826 0.23918 0.25176 Eigenvalues --- 0.25369 0.30997 0.33159 0.34153 0.35272 Eigenvalues --- 0.35454 0.35570 0.38050 0.40764 0.44910 Eigenvalues --- 0.45076 0.50610 0.54515 0.67069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.95843978D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.60487 -0.60487 Iteration 1 RMS(Cart)= 0.01295553 RMS(Int)= 0.00007618 Iteration 2 RMS(Cart)= 0.00008438 RMS(Int)= 0.00002736 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81234 0.00019 0.00109 -0.00024 0.00085 2.81320 R2 2.85343 0.00027 -0.00061 0.00155 0.00093 2.85436 R3 3.77703 0.00041 -0.00003 0.00348 0.00345 3.78048 R4 2.06727 0.00009 -0.00066 0.00047 -0.00019 2.06708 R5 2.54054 0.00050 -0.00224 0.00196 -0.00028 2.54026 R6 2.04656 0.00006 -0.00042 0.00034 -0.00007 2.04649 R7 2.73441 -0.00006 0.00053 -0.00036 0.00018 2.73459 R8 3.59115 -0.00034 0.00489 -0.00388 0.00101 3.59216 R9 2.57346 0.00060 -0.00203 0.00182 -0.00020 2.57326 R10 2.04933 0.00009 -0.00046 0.00042 -0.00004 2.04930 R11 2.69484 -0.00008 0.00407 -0.00239 0.00167 2.69651 R12 2.04847 0.00024 -0.00019 0.00064 0.00044 2.04892 R13 2.47116 0.00111 -0.00354 0.00331 -0.00022 2.47094 R14 1.92022 0.00005 0.00008 -0.00001 0.00007 1.92029 R15 1.91983 0.00003 0.00041 -0.00017 0.00024 1.92007 A1 2.02831 -0.00007 0.00003 -0.00053 -0.00057 2.02774 A2 1.88847 0.00022 -0.00167 0.00017 -0.00152 1.88695 A3 1.91976 -0.00010 0.00342 -0.00172 0.00171 1.92147 A4 1.90055 -0.00036 -0.00346 -0.00088 -0.00434 1.89621 A5 1.90524 0.00029 0.00173 0.00260 0.00433 1.90957 A6 1.80854 0.00003 -0.00017 0.00045 0.00029 1.80882 A7 2.10645 0.00005 -0.00198 0.00140 -0.00061 2.10584 A8 2.03621 -0.00001 0.00006 -0.00011 -0.00004 2.03617 A9 2.14010 -0.00004 0.00195 -0.00121 0.00074 2.14084 A10 2.11575 -0.00010 0.00452 -0.00253 0.00198 2.11773 A11 2.11602 0.00025 -0.00289 0.00227 -0.00061 2.11541 A12 2.05141 -0.00015 -0.00162 0.00026 -0.00136 2.05005 A13 2.13450 0.00009 -0.00297 0.00197 -0.00102 2.13348 A14 2.06697 -0.00024 0.00111 -0.00178 -0.00066 2.06631 A15 2.08171 0.00016 0.00186 -0.00018 0.00169 2.08340 A16 2.09495 -0.00010 0.00072 -0.00085 -0.00016 2.09479 A17 2.10485 0.00024 0.00170 0.00042 0.00213 2.10698 A18 2.08320 -0.00014 -0.00236 0.00043 -0.00192 2.08128 A19 2.08554 0.00014 0.00027 0.00062 0.00081 2.08635 A20 2.07699 0.00022 0.00035 0.00082 0.00115 2.07814 A21 2.12036 -0.00036 -0.00024 -0.00181 -0.00207 2.11829 A22 2.12539 0.00005 0.00372 -0.00152 0.00208 2.12747 A23 2.11764 0.00016 -0.00007 0.00104 0.00086 2.11850 A24 2.03800 -0.00020 -0.00224 0.00019 -0.00217 2.03584 D1 -0.03904 -0.00005 0.00642 0.00517 0.01160 -0.02744 D2 3.13314 -0.00009 0.00541 0.00255 0.00796 3.14110 D3 -2.18244 0.00031 0.01233 0.00658 0.01892 -2.16352 D4 0.98973 0.00027 0.01132 0.00396 0.01528 1.00501 D5 2.13642 0.00021 0.01168 0.00683 0.01852 2.15494 D6 -0.97459 0.00016 0.01067 0.00421 0.01488 -0.95971 D7 0.04542 0.00002 -0.01345 -0.00116 -0.01461 0.03081 D8 -3.12201 -0.00013 -0.00169 -0.01733 -0.01902 -3.14103 D9 2.18249 -0.00004 -0.01845 -0.00203 -0.02047 2.16202 D10 -0.98493 -0.00019 -0.00669 -0.01820 -0.02488 -1.00982 D11 -2.13745 -0.00003 -0.01955 -0.00062 -0.02017 -2.15762 D12 0.97831 -0.00018 -0.00779 -0.01678 -0.02458 0.95373 D13 0.01912 0.00004 0.00165 -0.00435 -0.00270 0.01642 D14 -3.12213 0.00001 -0.00001 -0.00183 -0.00184 -3.12397 D15 3.12827 0.00010 0.00268 -0.00155 0.00114 3.12941 D16 -0.01298 0.00007 0.00102 0.00098 0.00200 -0.01098 D17 -0.00386 -0.00001 -0.00314 -0.00082 -0.00396 -0.00782 D18 3.13294 -0.00001 -0.00380 0.00289 -0.00091 3.13203 D19 3.13740 0.00002 -0.00155 -0.00325 -0.00479 3.13261 D20 -0.00898 0.00001 -0.00221 0.00046 -0.00174 -0.01072 D21 0.01097 -0.00002 -0.00433 0.00493 0.00060 0.01157 D22 3.13166 0.00000 -0.00089 0.00496 0.00408 3.13574 D23 -3.12579 -0.00001 -0.00366 0.00119 -0.00247 -3.12827 D24 -0.00511 0.00001 -0.00023 0.00122 0.00100 -0.00411 D25 -0.03255 0.00001 0.01258 -0.00372 0.00886 -0.02369 D26 3.13554 0.00016 0.00050 0.01283 0.01333 -3.13432 D27 3.12969 -0.00001 0.00912 -0.00375 0.00539 3.13508 D28 0.01459 0.00013 -0.00295 0.01280 0.00985 0.02445 D29 0.09717 0.00001 -0.02289 0.01420 -0.00869 0.08848 D30 -3.11701 0.00014 -0.00361 0.00934 0.00574 -3.11128 D31 -3.07079 -0.00014 -0.01087 -0.00226 -0.01314 -3.08393 D32 -0.00179 -0.00001 0.00841 -0.00712 0.00129 -0.00050 Item Value Threshold Converged? Maximum Force 0.001114 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.048511 0.001800 NO RMS Displacement 0.012956 0.001200 NO Predicted change in Energy=-1.988538D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006724 0.017267 -0.001089 2 6 0 -0.004029 -0.012326 1.487294 3 6 0 1.153503 -0.011209 2.170756 4 6 0 2.429432 0.038866 1.489919 5 6 0 2.527319 0.078148 0.132300 6 6 0 1.346472 0.084965 -0.668754 7 7 0 1.409899 0.114214 -1.974454 8 1 0 0.575226 0.169005 -2.551453 9 1 0 2.301935 0.133462 -2.460539 10 1 0 3.496369 0.120757 -0.352161 11 1 0 3.333482 0.046648 2.088791 12 35 0 1.175625 -0.077399 4.070364 13 1 0 -0.970172 -0.060385 1.974172 14 35 0 -1.089983 1.592704 -0.589925 15 1 0 -0.562990 -0.839190 -0.392951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488679 0.000000 3 C 2.462487 1.344247 0.000000 4 C 2.856296 2.434001 1.447081 0.000000 5 C 2.538281 2.872615 2.459809 1.361710 0.000000 6 C 1.510463 2.545950 2.847684 2.415532 1.426931 7 N 2.431129 3.741511 4.155025 3.612064 2.385024 8 H 2.620314 4.084102 4.760896 4.448337 3.319857 9 H 3.375248 4.574288 4.773753 3.953647 2.603204 10 H 3.522161 3.956525 3.445511 2.130333 1.084240 11 H 3.940232 3.391792 2.182286 1.084442 2.116305 12 Br 4.240712 2.840435 1.900890 2.871279 4.166488 13 H 2.199072 1.082955 2.133321 3.435354 3.955266 14 Br 2.000545 2.840819 3.902194 4.373379 3.987526 15 H 1.093849 2.128723 3.194447 3.642907 3.266099 6 7 8 9 10 6 C 0.000000 7 N 1.307567 0.000000 8 H 2.036280 1.016173 0.000000 9 H 2.031195 1.016060 1.729465 0.000000 10 H 2.173377 2.642960 3.656814 2.423241 0.000000 11 H 3.399078 4.496076 5.399519 4.665623 2.447503 12 Br 4.744975 6.052390 6.653544 6.630666 4.998384 13 H 3.517531 4.613770 4.787709 5.514610 5.039308 14 Br 2.866322 3.217493 2.940652 4.139286 4.822632 15 H 2.139199 2.702299 2.640289 3.664528 4.171517 11 12 13 14 15 11 H 0.000000 12 Br 2.932297 0.000000 13 H 4.306510 2.999792 0.000000 14 Br 5.397485 5.444310 3.053139 0.000000 15 H 4.703854 4.850184 2.524996 2.496123 0.000000 Stoichiometry C6H6Br2N(1+) Framework group C1[X(C6H6Br2N)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.112850 0.102007 0.726744 2 6 0 -0.262656 -0.457174 0.619664 3 6 0 -1.260980 0.274326 0.095015 4 6 0 -1.032131 1.614822 -0.399700 5 6 0 0.193241 2.206910 -0.353338 6 6 0 1.308922 1.497848 0.183898 7 7 0 2.495300 2.043796 0.248545 8 1 0 3.305320 1.529818 0.583658 9 1 0 2.660943 2.990185 -0.082043 10 1 0 0.338121 3.210919 -0.736158 11 1 0 -1.870054 2.158806 -0.821578 12 35 0 -3.029047 -0.413677 -0.023187 13 1 0 -0.411943 -1.457769 1.006079 14 35 0 2.363367 -1.135913 -0.225067 15 1 0 1.453851 0.064675 1.765411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4629626 0.3688632 0.3035185 Standard basis: 6-31G(d) (6D, 7F) There are 177 symmetry adapted cartesian basis functions of A symmetry. There are 177 symmetry adapted basis functions of A symmetry. 177 basis functions, 386 primitive gaussians, 177 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 924.9030066016 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 15. 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 1.112850 0.102007 0.726744 2 C 2 1.9255 1.100 -0.262656 -0.457174 0.619664 3 C 3 1.9255 1.100 -1.260980 0.274326 0.095015 4 C 4 1.9255 1.100 -1.032131 1.614822 -0.399700 5 C 5 1.9255 1.100 0.193241 2.206910 -0.353338 6 C 6 1.9255 1.100 1.308922 1.497848 0.183898 7 N 7 1.8300 1.100 2.495300 2.043796 0.248545 8 H 8 1.4430 1.100 3.305320 1.529818 0.583658 9 H 9 1.4430 1.100 2.660943 2.990185 -0.082043 10 H 10 1.4430 1.100 0.338121 3.210919 -0.736158 11 H 11 1.4430 1.100 -1.870054 2.158806 -0.821578 12 Br 12 2.0945 1.100 -3.029047 -0.413677 -0.023187 13 H 13 1.4430 1.100 -0.411943 -1.457769 1.006079 14 Br 14 2.0945 1.100 2.363367 -1.135913 -0.225067 15 H 15 1.4430 1.100 1.453851 0.064675 1.765411 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 6.45D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-13362/556799/Gau-5334.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000511 -0.000036 0.000698 Ang= 0.10 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. 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= 7226112. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1542. Iteration 1 A*A^-1 deviation from orthogonality is 1.32D-15 for 1542 1437. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1542. Iteration 1 A^-1*A deviation from orthogonality is 1.17D-15 for 1061 453. Error on total polarization charges = 0.00805 SCF Done: E(RB3LYP) = -5430.22258341 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000125053 -0.000789717 0.000135074 2 6 -0.000137905 0.000018560 -0.000875911 3 6 0.000390200 0.000134105 0.001311466 4 6 -0.000415857 -0.000093272 0.000120732 5 6 -0.000241233 0.000302982 -0.000843073 6 6 0.000243546 0.000019691 0.001612072 7 7 0.000050924 -0.000339356 -0.001084593 8 1 0.000025788 0.000123245 0.000051608 9 1 -0.000049814 0.000104623 0.000015752 10 1 0.000065775 0.000100649 -0.000008388 11 1 0.000018156 0.000012081 0.000122267 12 35 0.000054187 0.000038989 -0.000420605 13 1 -0.000039003 -0.000073414 0.000067944 14 35 0.000102985 0.000269215 -0.000184932 15 1 -0.000192803 0.000171621 -0.000019414 ------------------------------------------------------------------- Cartesian Forces: Max 0.001612072 RMS 0.000441794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001017543 RMS 0.000217411 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.16D-05 DEPred=-1.99D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 6.94D-02 DXNew= 5.0454D-01 2.0833D-01 Trust test= 1.59D+00 RLast= 6.94D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00300 0.01545 0.01733 0.01916 0.02056 Eigenvalues --- 0.02116 0.02203 0.02334 0.02708 0.03071 Eigenvalues --- 0.04749 0.06871 0.11398 0.14029 0.15946 Eigenvalues --- 0.15996 0.16004 0.16015 0.16208 0.17524 Eigenvalues --- 0.19404 0.22271 0.23797 0.24051 0.25067 Eigenvalues --- 0.26104 0.32358 0.33249 0.34165 0.35295 Eigenvalues --- 0.35431 0.35511 0.38052 0.43137 0.44955 Eigenvalues --- 0.45193 0.50273 0.54306 0.64999 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.21609220D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.78251 -0.49994 -0.28258 Iteration 1 RMS(Cart)= 0.01333819 RMS(Int)= 0.00009025 Iteration 2 RMS(Cart)= 0.00009129 RMS(Int)= 0.00002998 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81320 -0.00015 0.00118 -0.00111 0.00006 2.81326 R2 2.85436 -0.00020 0.00044 -0.00054 -0.00011 2.85425 R3 3.78048 0.00022 0.00269 0.00127 0.00395 3.78444 R4 2.06708 -0.00004 -0.00046 -0.00007 -0.00053 2.06655 R5 2.54026 0.00057 -0.00126 0.00149 0.00024 2.54050 R6 2.04649 0.00007 -0.00025 0.00026 0.00001 2.04650 R7 2.73459 -0.00006 0.00039 -0.00018 0.00022 2.73481 R8 3.59216 -0.00042 0.00308 -0.00312 -0.00004 3.59212 R9 2.57326 0.00048 -0.00111 0.00107 -0.00003 2.57323 R10 2.04930 0.00008 -0.00024 0.00028 0.00004 2.04934 R11 2.69651 -0.00053 0.00321 -0.00262 0.00058 2.69709 R12 2.04892 0.00007 0.00026 0.00000 0.00026 2.04917 R13 2.47094 0.00102 -0.00182 0.00216 0.00033 2.47127 R14 1.92029 -0.00003 0.00009 -0.00018 -0.00009 1.92020 R15 1.92007 -0.00006 0.00038 -0.00030 0.00008 1.92016 A1 2.02774 -0.00000 -0.00043 -0.00018 -0.00072 2.02702 A2 1.88695 0.00020 -0.00197 0.00004 -0.00195 1.88501 A3 1.92147 0.00001 0.00294 0.00016 0.00310 1.92456 A4 1.89621 -0.00042 -0.00501 -0.00151 -0.00652 1.88969 A5 1.90957 0.00018 0.00420 0.00143 0.00564 1.91521 A6 1.80882 0.00003 0.00015 0.00003 0.00019 1.80902 A7 2.10584 0.00014 -0.00140 0.00135 -0.00009 2.10574 A8 2.03617 -0.00001 0.00000 -0.00006 -0.00004 2.03613 A9 2.14084 -0.00013 0.00149 -0.00128 0.00022 2.14106 A10 2.11773 -0.00042 0.00366 -0.00283 0.00082 2.11855 A11 2.11541 0.00035 -0.00183 0.00193 0.00011 2.11551 A12 2.05005 0.00007 -0.00182 0.00089 -0.00092 2.04913 A13 2.13348 0.00019 -0.00219 0.00180 -0.00041 2.13307 A14 2.06631 -0.00017 0.00000 -0.00082 -0.00080 2.06550 A15 2.08340 -0.00002 0.00219 -0.00099 0.00121 2.08461 A16 2.09479 -0.00013 0.00021 -0.00082 -0.00067 2.09413 A17 2.10698 0.00006 0.00247 -0.00068 0.00180 2.10878 A18 2.08128 0.00007 -0.00260 0.00151 -0.00107 2.08021 A19 2.08635 0.00022 0.00076 0.00071 0.00138 2.08773 A20 2.07814 -0.00025 0.00106 -0.00113 -0.00004 2.07810 A21 2.11829 0.00004 -0.00173 0.00047 -0.00124 2.11704 A22 2.12747 -0.00007 0.00336 -0.00178 0.00148 2.12895 A23 2.11850 0.00005 0.00064 0.00000 0.00054 2.11904 A24 2.03584 0.00001 -0.00274 0.00108 -0.00176 2.03407 D1 -0.02744 -0.00009 0.01208 0.00060 0.01268 -0.01476 D2 3.14110 -0.00012 0.00876 0.00014 0.00890 -3.13319 D3 -2.16352 0.00030 0.02057 0.00269 0.02326 -2.14027 D4 1.00501 0.00027 0.01725 0.00222 0.01948 1.02449 D5 2.15494 0.00016 0.01995 0.00255 0.02250 2.17744 D6 -0.95971 0.00013 0.01663 0.00209 0.01872 -0.94099 D7 0.03081 0.00002 -0.01772 -0.00090 -0.01862 0.01219 D8 -3.14103 0.00008 -0.01567 0.00078 -0.01488 3.12727 D9 2.16202 -0.00005 -0.02464 -0.00217 -0.02680 2.13522 D10 -1.00982 0.00001 -0.02260 -0.00049 -0.02307 -1.03289 D11 -2.15762 -0.00015 -0.02491 -0.00219 -0.02712 -2.18474 D12 0.95373 -0.00009 -0.02287 -0.00051 -0.02339 0.93034 D13 0.01642 0.00008 -0.00134 -0.00063 -0.00198 0.01444 D14 -3.12397 0.00003 -0.00144 -0.00040 -0.00184 -3.12581 D15 3.12941 0.00011 0.00215 -0.00012 0.00203 3.13143 D16 -0.01098 0.00006 0.00205 0.00011 0.00216 -0.00882 D17 -0.00782 0.00002 -0.00457 0.00098 -0.00358 -0.01140 D18 3.13203 -0.00004 -0.00249 0.00026 -0.00222 3.12982 D19 3.13261 0.00007 -0.00447 0.00076 -0.00371 3.12889 D20 -0.01072 0.00001 -0.00239 0.00004 -0.00235 -0.01307 D21 0.01157 -0.00010 -0.00155 -0.00127 -0.00282 0.00875 D22 3.13574 -0.00007 0.00277 -0.00122 0.00157 3.13731 D23 -3.12827 -0.00004 -0.00365 -0.00054 -0.00419 -3.13246 D24 -0.00411 -0.00002 0.00068 -0.00050 0.00020 -0.00391 D25 -0.02369 0.00008 0.01281 0.00125 0.01407 -0.00962 D26 -3.13432 0.00002 0.01067 -0.00044 0.01023 -3.12409 D27 3.13508 0.00005 0.00848 0.00123 0.00972 -3.13838 D28 0.02445 -0.00000 0.00633 -0.00046 0.00588 0.03033 D29 0.08848 0.00009 -0.01749 0.00925 -0.00824 0.08024 D30 -3.11128 -0.00012 0.00280 -0.00551 -0.00270 -3.11398 D31 -3.08393 0.00015 -0.01536 0.01096 -0.00440 -3.08833 D32 -0.00050 -0.00006 0.00494 -0.00379 0.00114 0.00064 Item Value Threshold Converged? Maximum Force 0.001018 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.046354 0.001800 NO RMS Displacement 0.013341 0.001200 NO Predicted change in Energy=-1.553552D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008281 0.018555 -0.001406 2 6 0 -0.004968 -0.020148 1.486800 3 6 0 1.152884 -0.014804 2.169951 4 6 0 2.428897 0.046257 1.489918 5 6 0 2.526748 0.088048 0.132385 6 6 0 1.345339 0.083010 -0.668399 7 7 0 1.409777 0.102930 -1.974401 8 1 0 0.576086 0.145479 -2.553767 9 1 0 2.301924 0.122058 -2.460377 10 1 0 3.494832 0.137520 -0.353659 11 1 0 3.332067 0.059089 2.090064 12 35 0 1.176295 -0.089479 4.069207 13 1 0 -0.970792 -0.074564 1.973650 14 35 0 -1.068424 1.617234 -0.576624 15 1 0 -0.577019 -0.825660 -0.401072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488712 0.000000 3 C 2.462560 1.344375 0.000000 4 C 2.857384 2.434772 1.447198 0.000000 5 C 2.539507 2.873279 2.459625 1.361696 0.000000 6 C 1.510404 2.545359 2.846548 2.415322 1.427238 7 N 2.431197 3.741198 4.153975 3.611554 2.384616 8 H 2.621477 4.085491 4.761501 4.449060 3.320209 9 H 3.375544 4.574077 4.772731 3.953062 2.602713 10 H 3.522787 3.957366 3.446234 2.131507 1.084376 11 H 3.941295 3.392051 2.181899 1.084462 2.117046 12 Br 4.240846 2.840601 1.900868 2.870569 4.165790 13 H 2.199078 1.082960 2.133566 3.436056 3.955943 14 Br 2.002637 2.840717 3.891199 4.355435 3.970688 15 H 1.093570 2.130763 3.203156 3.656721 3.279148 6 7 8 9 10 6 C 0.000000 7 N 1.307742 0.000000 8 H 2.037220 1.016128 0.000000 9 H 2.031690 1.016103 1.728521 0.000000 10 H 2.173097 2.641109 3.655081 2.421060 0.000000 11 H 3.399526 4.496331 5.400746 4.666013 2.450392 12 Br 4.743758 6.051176 6.654265 6.629273 4.998888 13 H 3.517061 4.613645 4.789442 5.514519 5.040153 14 Br 2.861559 3.223101 2.963034 4.140450 4.802351 15 H 2.143037 2.699075 2.628090 3.664317 4.184487 11 12 13 14 15 11 H 0.000000 12 Br 2.930262 0.000000 13 H 4.306508 3.000261 0.000000 14 Br 5.376185 5.434646 3.061961 0.000000 15 H 4.719057 4.857928 2.521608 2.498005 0.000000 Stoichiometry C6H6Br2N(1+) Framework group C1[X(C6H6Br2N)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.114250 0.101210 0.737550 2 6 0 -0.263479 -0.453332 0.634543 3 6 0 -1.256743 0.274654 0.095278 4 6 0 -1.021644 1.607419 -0.417412 5 6 0 0.204687 2.197438 -0.370429 6 6 0 1.313583 1.494280 0.188969 7 7 0 2.498003 2.043464 0.264696 8 1 0 3.304472 1.536822 0.618868 9 1 0 2.666507 2.987457 -0.071381 10 1 0 0.356330 3.196032 -0.765002 11 1 0 -1.856203 2.146492 -0.852116 12 35 0 -3.027025 -0.407895 -0.021022 13 1 0 -0.417741 -1.448593 1.032614 14 35 0 2.354265 -1.138138 -0.230403 15 1 0 1.463307 0.058699 1.773045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4623596 0.3696774 0.3045066 Standard basis: 6-31G(d) (6D, 7F) There are 177 symmetry adapted cartesian basis functions of A symmetry. There are 177 symmetry adapted basis functions of A symmetry. 177 basis functions, 386 primitive gaussians, 177 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 925.3106332067 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 15. 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 1.114250 0.101210 0.737550 2 C 2 1.9255 1.100 -0.263479 -0.453332 0.634543 3 C 3 1.9255 1.100 -1.256743 0.274654 0.095278 4 C 4 1.9255 1.100 -1.021644 1.607419 -0.417412 5 C 5 1.9255 1.100 0.204687 2.197438 -0.370429 6 C 6 1.9255 1.100 1.313583 1.494280 0.188969 7 N 7 1.8300 1.100 2.498003 2.043464 0.264696 8 H 8 1.4430 1.100 3.304472 1.536822 0.618868 9 H 9 1.4430 1.100 2.666507 2.987457 -0.071381 10 H 10 1.4430 1.100 0.356330 3.196032 -0.765002 11 H 11 1.4430 1.100 -1.856203 2.146492 -0.852116 12 Br 12 2.0945 1.100 -3.027025 -0.407895 -0.021022 13 H 13 1.4430 1.100 -0.417741 -1.448593 1.032614 14 Br 14 2.0945 1.100 2.354265 -1.138138 -0.230403 15 H 15 1.4430 1.100 1.463307 0.058699 1.773045 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 6.47D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-13362/556799/Gau-5334.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.000452 -0.000033 0.001004 Ang= 0.13 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. 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= 7300800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1555. Iteration 1 A*A^-1 deviation from orthogonality is 1.45D-15 for 711 583. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1555. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 703 366. Error on total polarization charges = 0.00805 SCF Done: E(RB3LYP) = -5430.22261137 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000201668 -0.000647460 0.000240927 2 6 -0.000102965 0.000102388 -0.001060858 3 6 0.000327586 0.000042464 0.001332239 4 6 -0.000453521 -0.000055807 0.000041138 5 6 -0.000381097 0.000204766 -0.000918646 6 6 0.000459617 0.000113904 0.001382075 7 7 -0.000058417 -0.000547575 -0.001054393 8 1 -0.000019033 0.000166529 0.000115757 9 1 0.000001470 0.000195563 0.000118887 10 1 0.000025723 0.000065435 0.000182054 11 1 0.000053666 0.000046812 0.000032790 12 35 -0.000003729 0.000054288 -0.000401273 13 1 -0.000020568 -0.000068265 0.000089465 14 35 0.000038208 0.000161475 -0.000068896 15 1 -0.000068607 0.000165483 -0.000031267 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382075 RMS 0.000440198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000815673 RMS 0.000200673 Search for a local minimum. Step number 5 out of a maximum of 81 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= -2.80D-05 DEPred=-1.55D-05 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 7.65D-02 DXNew= 5.0454D-01 2.2944D-01 Trust test= 1.80D+00 RLast= 7.65D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00160 0.01546 0.01731 0.01917 0.02054 Eigenvalues --- 0.02145 0.02221 0.02391 0.02655 0.03204 Eigenvalues --- 0.04494 0.06878 0.11460 0.14060 0.15886 Eigenvalues --- 0.15993 0.15998 0.16023 0.16708 0.18046 Eigenvalues --- 0.18796 0.22258 0.23087 0.24429 0.25081 Eigenvalues --- 0.26404 0.32275 0.33587 0.34438 0.35276 Eigenvalues --- 0.35492 0.35879 0.38065 0.42703 0.44964 Eigenvalues --- 0.45147 0.50531 0.53305 0.61917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.59564448D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.85106 -2.00000 -0.05646 0.20541 Iteration 1 RMS(Cart)= 0.02304187 RMS(Int)= 0.00027366 Iteration 2 RMS(Cart)= 0.00028443 RMS(Int)= 0.00003353 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81326 -0.00034 -0.00038 -0.00111 -0.00149 2.81176 R2 2.85425 -0.00023 -0.00014 -0.00080 -0.00096 2.85329 R3 3.78444 0.00014 0.00681 0.00018 0.00699 3.79143 R4 2.06655 -0.00010 -0.00072 -0.00053 -0.00125 2.06530 R5 2.54050 0.00043 0.00125 -0.00021 0.00106 2.54156 R6 2.04650 0.00006 0.00017 0.00002 0.00019 2.04669 R7 2.73481 -0.00005 0.00020 0.00001 0.00024 2.73505 R8 3.59212 -0.00040 -0.00189 -0.00064 -0.00253 3.58959 R9 2.57323 0.00037 0.00067 0.00007 0.00075 2.57398 R10 2.04934 0.00006 0.00023 0.00001 0.00024 2.04957 R11 2.69709 -0.00065 -0.00056 -0.00046 -0.00104 2.69605 R12 2.04917 -0.00005 0.00048 -0.00053 -0.00005 2.04913 R13 2.47127 0.00082 0.00185 -0.00002 0.00183 2.47310 R14 1.92020 -0.00003 -0.00020 0.00007 -0.00013 1.92007 R15 1.92016 -0.00007 -0.00002 0.00002 -0.00000 1.92015 A1 2.02702 0.00011 -0.00125 0.00091 -0.00052 2.02651 A2 1.88501 -0.00001 -0.00281 -0.00239 -0.00523 1.87978 A3 1.92456 0.00002 0.00431 0.00192 0.00620 1.93076 A4 1.88969 -0.00022 -0.01025 -0.00088 -0.01115 1.87854 A5 1.91521 0.00006 0.00920 0.00039 0.00960 1.92481 A6 1.80902 0.00003 0.00037 -0.00019 0.00022 1.80924 A7 2.10574 0.00017 0.00059 0.00031 0.00085 2.10659 A8 2.03613 0.00000 -0.00009 0.00041 0.00033 2.03646 A9 2.14106 -0.00017 -0.00036 -0.00069 -0.00104 2.14002 A10 2.11855 -0.00052 -0.00032 -0.00098 -0.00132 2.11723 A11 2.11551 0.00031 0.00127 0.00003 0.00131 2.11683 A12 2.04913 0.00021 -0.00096 0.00095 0.00001 2.04913 A13 2.13307 0.00023 0.00041 0.00040 0.00077 2.13385 A14 2.06550 -0.00009 -0.00177 0.00050 -0.00126 2.06424 A15 2.08461 -0.00014 0.00136 -0.00089 0.00048 2.08509 A16 2.09413 -0.00007 -0.00146 0.00023 -0.00131 2.09282 A17 2.10878 -0.00012 0.00244 -0.00157 0.00089 2.10967 A18 2.08021 0.00020 -0.00090 0.00135 0.00047 2.08068 A19 2.08773 0.00008 0.00234 -0.00083 0.00141 2.08914 A20 2.07810 -0.00029 -0.00036 -0.00072 -0.00103 2.07707 A21 2.11704 0.00021 -0.00191 0.00157 -0.00029 2.11676 A22 2.12895 -0.00011 0.00116 0.00004 0.00127 2.13022 A23 2.11904 -0.00004 0.00089 -0.00113 -0.00018 2.11886 A24 2.03407 0.00013 -0.00218 0.00071 -0.00141 2.03267 D1 -0.01476 -0.00007 0.01956 0.00324 0.02278 0.00802 D2 -3.13319 -0.00008 0.01345 0.00164 0.01507 -3.11812 D3 -2.14027 0.00016 0.03604 0.00564 0.04167 -2.09860 D4 1.02449 0.00014 0.02993 0.00403 0.03395 1.05844 D5 2.17744 0.00011 0.03492 0.00617 0.04109 2.21853 D6 -0.94099 0.00010 0.02881 0.00457 0.03337 -0.90761 D7 0.01219 0.00003 -0.02771 -0.00440 -0.03213 -0.01994 D8 3.12727 0.00008 -0.02414 -0.00345 -0.02760 3.09967 D9 2.13522 -0.00008 -0.04029 -0.00760 -0.04787 2.08735 D10 -1.03289 -0.00003 -0.03673 -0.00664 -0.04334 -1.07623 D11 -2.18474 -0.00013 -0.04056 -0.00809 -0.04868 -2.23342 D12 0.93034 -0.00008 -0.03699 -0.00713 -0.04415 0.88619 D13 0.01444 0.00004 -0.00382 -0.00041 -0.00425 0.01019 D14 -3.12581 0.00001 -0.00314 -0.00230 -0.00544 -3.13125 D15 3.13143 0.00006 0.00267 0.00132 0.00396 3.13539 D16 -0.00882 0.00002 0.00336 -0.00058 0.00276 -0.00605 D17 -0.01140 0.00002 -0.00497 -0.00156 -0.00653 -0.01793 D18 3.12982 -0.00002 -0.00268 -0.00167 -0.00434 3.12548 D19 3.12889 0.00006 -0.00564 0.00027 -0.00538 3.12352 D20 -0.01307 0.00001 -0.00334 0.00016 -0.00319 -0.01626 D21 0.00875 -0.00005 -0.00383 0.00032 -0.00350 0.00525 D22 3.13731 -0.00005 0.00260 0.00111 0.00372 3.14103 D23 -3.13246 -0.00001 -0.00615 0.00043 -0.00571 -3.13818 D24 -0.00391 -0.00000 0.00029 0.00122 0.00151 -0.00240 D25 -0.00962 0.00003 0.02045 0.00272 0.02318 0.01356 D26 -3.12409 -0.00001 0.01678 0.00179 0.01856 -3.10553 D27 -3.13838 0.00003 0.01410 0.00197 0.01608 -3.12231 D28 0.03033 -0.00001 0.01043 0.00103 0.01145 0.04178 D29 0.08024 0.00014 -0.00619 0.00071 -0.00548 0.07476 D30 -3.11398 -0.00019 -0.00463 -0.00789 -0.01252 -3.12650 D31 -3.08833 0.00018 -0.00250 0.00164 -0.00085 -3.08918 D32 0.00064 -0.00014 -0.00093 -0.00696 -0.00789 -0.00725 Item Value Threshold Converged? Maximum Force 0.000816 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.078793 0.001800 NO RMS Displacement 0.023057 0.001200 NO Predicted change in Energy=-1.751768D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009550 0.019660 -0.002128 2 6 0 -0.005981 -0.034803 1.484792 3 6 0 1.151475 -0.021196 2.169597 4 6 0 2.426666 0.059063 1.489750 5 6 0 2.525141 0.103966 0.131964 6 6 0 1.344222 0.078544 -0.668175 7 7 0 1.408872 0.080129 -1.975285 8 1 0 0.575793 0.107325 -2.556333 9 1 0 2.300882 0.105781 -2.461211 10 1 0 3.492560 0.164499 -0.354095 11 1 0 3.328937 0.082015 2.091172 12 35 0 1.176068 -0.106826 4.067035 13 1 0 -0.971395 -0.099953 1.971362 14 35 0 -1.028300 1.658930 -0.550155 15 1 0 -0.600027 -0.801608 -0.416022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487922 0.000000 3 C 2.462932 1.344933 0.000000 4 C 2.856992 2.434462 1.447324 0.000000 5 C 2.539636 2.873322 2.460604 1.362092 0.000000 6 C 1.509896 2.543848 2.846058 2.414271 1.426688 7 N 2.430829 3.739941 4.154102 3.611484 2.384770 8 H 2.621884 4.085261 4.762598 4.449590 3.320680 9 H 3.375293 4.572999 4.773012 3.953239 2.602855 10 H 3.522731 3.957400 3.447344 2.132372 1.084351 11 H 3.940976 3.391610 2.181317 1.084587 2.117797 12 Br 4.240257 2.840846 1.899529 2.869480 4.165239 13 H 2.198662 1.083060 2.133559 3.435703 3.956100 14 Br 2.006338 2.838111 3.869274 4.319442 3.938292 15 H 1.092909 2.134004 3.219041 3.678803 3.299550 6 7 8 9 10 6 C 0.000000 7 N 1.308709 0.000000 8 H 2.038738 1.016059 0.000000 9 H 2.032466 1.016102 1.727710 0.000000 10 H 2.172876 2.641426 3.655222 2.421463 0.000000 11 H 3.398985 4.496969 5.401828 4.667083 2.452123 12 Br 4.741820 6.049693 6.653962 6.627851 4.998614 13 H 3.515836 4.612389 4.789236 5.513423 5.040296 14 Br 2.853141 3.234721 3.000891 4.140998 4.765495 15 H 2.149036 2.691550 2.605695 3.663527 4.205528 11 12 13 14 15 11 H 0.000000 12 Br 2.928232 0.000000 13 H 4.305847 3.000581 0.000000 14 Br 5.333740 5.412539 3.074891 0.000000 15 H 4.743793 4.871862 2.515916 2.501130 0.000000 Stoichiometry C6H6Br2N(1+) Framework group C1[X(C6H6Br2N)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.117116 0.101716 0.756861 2 6 0 -0.264084 -0.443533 0.662510 3 6 0 -1.249310 0.276361 0.096889 4 6 0 -1.000407 1.593815 -0.448186 5 6 0 0.228115 2.180127 -0.400564 6 6 0 1.323780 1.488511 0.196615 7 7 0 2.505711 2.042155 0.292720 8 1 0 3.304836 1.544435 0.674887 9 1 0 2.681962 2.978601 -0.060081 10 1 0 0.389552 3.168394 -0.816598 11 1 0 -1.827569 2.124763 -0.906690 12 35 0 -3.021964 -0.396576 -0.017413 13 1 0 -0.427731 -1.428633 1.081814 14 35 0 2.334136 -1.143859 -0.239530 15 1 0 1.481720 0.050591 1.785890 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4602941 0.3716102 0.3065951 Standard basis: 6-31G(d) (6D, 7F) There are 177 symmetry adapted cartesian basis functions of A symmetry. There are 177 symmetry adapted basis functions of A symmetry. 177 basis functions, 386 primitive gaussians, 177 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 926.3005777647 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 15. 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 1.117116 0.101716 0.756861 2 C 2 1.9255 1.100 -0.264084 -0.443533 0.662510 3 C 3 1.9255 1.100 -1.249310 0.276361 0.096889 4 C 4 1.9255 1.100 -1.000407 1.593815 -0.448186 5 C 5 1.9255 1.100 0.228115 2.180127 -0.400564 6 C 6 1.9255 1.100 1.323780 1.488511 0.196615 7 N 7 1.8300 1.100 2.505711 2.042155 0.292720 8 H 8 1.4430 1.100 3.304836 1.544435 0.674887 9 H 9 1.4430 1.100 2.681962 2.978601 -0.060081 10 H 10 1.4430 1.100 0.389552 3.168394 -0.816598 11 H 11 1.4430 1.100 -1.827569 2.124763 -0.906690 12 Br 12 2.0945 1.100 -3.021964 -0.396576 -0.017413 13 H 13 1.4430 1.100 -0.427731 -1.428633 1.081814 14 Br 14 2.0945 1.100 2.334136 -1.143859 -0.239530 15 H 15 1.4430 1.100 1.481720 0.050591 1.785890 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 6.52D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-13362/556799/Gau-5334.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 0.001085 -0.000102 0.002161 Ang= 0.28 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. 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= 7161075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 301. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1543 1410. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 301. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1543 1410. Error on total polarization charges = 0.00806 SCF Done: E(RB3LYP) = -5430.22265952 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000233063 -0.000296946 0.000228067 2 6 -0.000104408 0.000149845 -0.000536634 3 6 0.000140613 0.000011466 0.000449017 4 6 -0.000213704 -0.000010270 -0.000025648 5 6 -0.000321810 0.000012728 -0.000371277 6 6 0.000340109 0.000076645 0.000127144 7 7 -0.000106234 -0.000356585 -0.000235708 8 1 -0.000063480 -0.000016714 0.000011789 9 1 0.000080973 0.000200789 0.000148342 10 1 -0.000003602 0.000007499 0.000251873 11 1 0.000048321 0.000075260 -0.000088486 12 35 -0.000077310 0.000030666 -0.000077159 13 1 0.000006873 -0.000057696 0.000026170 14 35 -0.000031356 0.000108080 0.000164701 15 1 0.000071950 0.000065233 -0.000072190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536634 RMS 0.000187445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000347023 RMS 0.000121288 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.81D-05 DEPred=-1.75D-05 R= 2.75D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 5.0454D-01 4.1178D-01 Trust test= 2.75D+00 RLast= 1.37D-01 DXMaxT set to 4.12D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00034 0.01545 0.01735 0.01919 0.02055 Eigenvalues --- 0.02140 0.02224 0.02375 0.02774 0.03046 Eigenvalues --- 0.04516 0.06902 0.11624 0.14192 0.15817 Eigenvalues --- 0.15988 0.16000 0.16023 0.16482 0.18278 Eigenvalues --- 0.21011 0.22112 0.22714 0.24757 0.26031 Eigenvalues --- 0.27569 0.32050 0.33562 0.34380 0.35277 Eigenvalues --- 0.35487 0.36452 0.38089 0.40834 0.45003 Eigenvalues --- 0.45168 0.51073 0.54877 0.67642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-9.77052338D-05. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 2.07529 -0.17498 -0.53383 -0.36647 0.00000 Iteration 1 RMS(Cart)= 0.04115853 RMS(Int)= 0.00085845 Iteration 2 RMS(Cart)= 0.00089027 RMS(Int)= 0.00016167 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00016167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81176 -0.00030 -0.00124 -0.00075 -0.00202 2.80974 R2 2.85329 -0.00010 -0.00079 -0.00036 -0.00128 2.85201 R3 3.79143 0.00007 0.01234 -0.00098 0.01136 3.80279 R4 2.06530 -0.00007 -0.00189 -0.00008 -0.00196 2.06333 R5 2.54156 0.00006 0.00125 -0.00028 0.00106 2.54261 R6 2.04669 0.00001 0.00018 -0.00005 0.00013 2.04682 R7 2.73505 -0.00004 0.00052 -0.00017 0.00048 2.73553 R8 3.58959 -0.00008 -0.00239 0.00035 -0.00204 3.58755 R9 2.57398 0.00004 0.00071 -0.00019 0.00056 2.57454 R10 2.04957 -0.00001 0.00027 -0.00011 0.00017 2.04974 R11 2.69605 -0.00034 0.00002 -0.00046 -0.00053 2.69552 R12 2.04913 -0.00011 0.00034 -0.00045 -0.00011 2.04902 R13 2.47310 0.00007 0.00218 -0.00053 0.00165 2.47475 R14 1.92007 0.00006 -0.00019 0.00025 0.00006 1.92013 R15 1.92015 -0.00001 0.00016 0.00003 0.00019 1.92035 A1 2.02651 0.00021 -0.00141 0.00113 -0.00117 2.02534 A2 1.87978 -0.00035 -0.00793 -0.00269 -0.01075 1.86903 A3 1.93076 0.00004 0.01008 0.00063 0.01064 1.94141 A4 1.87854 0.00011 -0.01945 0.00216 -0.01734 1.86119 A5 1.92481 -0.00012 0.01699 -0.00219 0.01485 1.93966 A6 1.80924 0.00010 0.00052 0.00100 0.00170 1.81094 A7 2.10659 0.00006 0.00060 0.00013 0.00040 2.10699 A8 2.03646 0.00001 0.00030 0.00013 0.00051 2.03697 A9 2.14002 -0.00008 -0.00065 -0.00024 -0.00080 2.13922 A10 2.11723 -0.00029 0.00004 -0.00089 -0.00096 2.11627 A11 2.11683 0.00005 0.00128 -0.00030 0.00104 2.11787 A12 2.04913 0.00024 -0.00132 0.00118 -0.00008 2.04905 A13 2.13385 0.00013 0.00009 0.00033 0.00025 2.13409 A14 2.06424 0.00006 -0.00232 0.00106 -0.00119 2.06306 A15 2.08509 -0.00019 0.00223 -0.00138 0.00092 2.08602 A16 2.09282 0.00007 -0.00207 0.00076 -0.00172 2.09109 A17 2.10967 -0.00025 0.00336 -0.00212 0.00139 2.11106 A18 2.08068 0.00018 -0.00116 0.00135 0.00033 2.08101 A19 2.08914 -0.00018 0.00306 -0.00146 0.00101 2.09016 A20 2.07707 -0.00000 -0.00072 0.00024 -0.00021 2.07686 A21 2.11676 0.00019 -0.00219 0.00123 -0.00069 2.11607 A22 2.13022 0.00002 0.00345 0.00016 0.00360 2.13382 A23 2.11886 -0.00016 0.00061 -0.00155 -0.00095 2.11792 A24 2.03267 0.00014 -0.00390 0.00115 -0.00276 2.02991 D1 0.00802 0.00000 0.04016 0.00136 0.04146 0.04947 D2 -3.11812 -0.00000 0.02713 -0.00004 0.02704 -3.09109 D3 -2.09860 -0.00001 0.07267 -0.00014 0.07249 -2.02612 D4 1.05844 -0.00001 0.05964 -0.00154 0.05806 1.11650 D5 2.21853 0.00004 0.07122 -0.00019 0.07102 2.28955 D6 -0.90761 0.00004 0.05820 -0.00159 0.05660 -0.85102 D7 -0.01994 0.00003 -0.05666 -0.00017 -0.05687 -0.07681 D8 3.09967 0.00004 -0.05005 0.00017 -0.04988 3.04979 D9 2.08735 -0.00021 -0.08311 -0.00127 -0.08429 2.00306 D10 -1.07623 -0.00020 -0.07649 -0.00093 -0.07730 -1.15353 D11 -2.23342 -0.00009 -0.08415 -0.00003 -0.08432 -2.31774 D12 0.88619 -0.00008 -0.07754 0.00031 -0.07733 0.80886 D13 0.01019 -0.00002 -0.00734 -0.00097 -0.00836 0.00183 D14 -3.13125 -0.00003 -0.00818 -0.00215 -0.01033 -3.14158 D15 3.13539 -0.00002 0.00650 0.00052 0.00694 -3.14085 D16 -0.00605 -0.00002 0.00565 -0.00066 0.00497 -0.00108 D17 -0.01793 0.00001 -0.01169 -0.00072 -0.01239 -0.03032 D18 3.12548 -0.00001 -0.00700 -0.00082 -0.00778 3.11770 D19 3.12352 0.00001 -0.01088 0.00041 -0.01049 3.11303 D20 -0.01626 -0.00001 -0.00618 0.00031 -0.00588 -0.02214 D21 0.00525 0.00002 -0.00608 0.00192 -0.00410 0.00115 D22 3.14103 -0.00001 0.00691 0.00126 0.00823 -3.13392 D23 -3.13818 0.00004 -0.01083 0.00203 -0.00878 3.13623 D24 -0.00240 0.00001 0.00217 0.00137 0.00356 0.00116 D25 0.01356 -0.00004 0.04084 -0.00142 0.03943 0.05300 D26 -3.10553 -0.00005 0.03405 -0.00176 0.03228 -3.07325 D27 -3.12231 -0.00001 0.02802 -0.00076 0.02731 -3.09500 D28 0.04178 -0.00002 0.02122 -0.00110 0.02015 0.06193 D29 0.07476 -0.00000 -0.01650 -0.00113 -0.01762 0.05714 D30 -3.12650 -0.00016 -0.01379 -0.00596 -0.01975 3.13693 D31 -3.08918 0.00000 -0.00969 -0.00081 -0.01050 -3.09968 D32 -0.00725 -0.00016 -0.00699 -0.00565 -0.01263 -0.01989 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.136616 0.001800 NO RMS Displacement 0.041197 0.001200 NO Predicted change in Energy=-3.922060D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012424 0.023648 -0.003809 2 6 0 -0.007998 -0.060199 1.480669 3 6 0 1.148783 -0.032223 2.167272 4 6 0 2.422336 0.082125 1.488692 5 6 0 2.521239 0.131978 0.130814 6 6 0 1.341525 0.072318 -0.668781 7 7 0 1.408055 0.041565 -1.976311 8 1 0 0.577495 0.035031 -2.561601 9 1 0 2.300421 0.076479 -2.461217 10 1 0 3.487150 0.210660 -0.355519 11 1 0 3.322829 0.122809 2.091998 12 35 0 1.175048 -0.138097 4.062585 13 1 0 -0.972433 -0.144474 1.966398 14 35 0 -0.958193 1.730105 -0.496842 15 1 0 -0.638470 -0.756200 -0.442081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486851 0.000000 3 C 2.462745 1.345492 0.000000 4 C 2.856402 2.434511 1.447577 0.000000 5 C 2.539548 2.873340 2.461251 1.362388 0.000000 6 C 1.509216 2.541438 2.844516 2.413076 1.426407 7 N 2.430811 3.737148 4.152341 3.610631 2.384812 8 H 2.624963 4.085562 4.763730 4.450902 3.322143 9 H 3.375040 4.570115 4.770848 3.951794 2.602011 10 H 3.522171 3.957400 3.448394 2.133417 1.084295 11 H 3.940323 3.391404 2.180865 1.084675 2.118696 12 Br 4.239317 2.841118 1.898450 2.868649 4.164613 13 H 2.198090 1.083129 2.133661 3.435696 3.956203 14 Br 2.012352 2.831715 3.826571 4.252782 3.880001 15 H 1.091870 2.139832 3.244555 3.714728 3.331791 6 7 8 9 10 6 C 0.000000 7 N 1.309583 0.000000 8 H 2.041544 1.016089 0.000000 9 H 2.032813 1.016204 1.726346 0.000000 10 H 2.172781 2.641627 3.655645 2.420804 0.000000 11 H 3.398531 4.497120 5.403753 4.666822 2.454599 12 Br 4.738967 6.046059 6.653336 6.623632 4.998709 13 H 3.513626 4.609369 4.789287 5.510369 5.040367 14 Br 2.840163 3.261767 3.081370 4.148712 4.699975 15 H 2.158290 2.679283 2.568459 3.661605 4.238285 11 12 13 14 15 11 H 0.000000 12 Br 2.926474 0.000000 13 H 4.305402 3.000952 0.000000 14 Br 5.254773 5.369289 3.095449 0.000000 15 H 4.783942 4.895193 2.507291 2.507377 0.000000 Stoichiometry C6H6Br2N(1+) Framework group C1[X(C6H6Br2N)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.123902 0.104074 0.789257 2 6 0 -0.264044 -0.423408 0.711181 3 6 0 -1.233602 0.280782 0.099281 4 6 0 -0.960455 1.568421 -0.503096 5 6 0 0.271545 2.147949 -0.453872 6 6 0 1.343777 1.479362 0.207904 7 7 0 2.518564 2.043209 0.338129 8 1 0 3.303057 1.567462 0.774791 9 1 0 2.707091 2.966250 -0.042820 10 1 0 0.450605 3.116862 -0.906463 11 1 0 -1.773673 2.083283 -1.003210 12 35 0 -3.011518 -0.375751 -0.010668 13 1 0 -0.444416 -1.388717 1.168144 14 35 0 2.295115 -1.156545 -0.254132 15 1 0 1.514786 0.039657 1.806724 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4534321 0.3755349 0.3105880 Standard basis: 6-31G(d) (6D, 7F) There are 177 symmetry adapted cartesian basis functions of A symmetry. There are 177 symmetry adapted basis functions of A symmetry. 177 basis functions, 386 primitive gaussians, 177 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 928.1137102276 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 15. 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 1.123902 0.104074 0.789257 2 C 2 1.9255 1.100 -0.264044 -0.423408 0.711181 3 C 3 1.9255 1.100 -1.233602 0.280782 0.099281 4 C 4 1.9255 1.100 -0.960455 1.568421 -0.503096 5 C 5 1.9255 1.100 0.271545 2.147949 -0.453872 6 C 6 1.9255 1.100 1.343777 1.479362 0.207904 7 N 7 1.8300 1.100 2.518564 2.043209 0.338129 8 H 8 1.4430 1.100 3.303057 1.567462 0.774791 9 H 9 1.4430 1.100 2.707091 2.966250 -0.042820 10 H 10 1.4430 1.100 0.450605 3.116862 -0.906463 11 H 11 1.4430 1.100 -1.773673 2.083283 -1.003210 12 Br 12 2.0945 1.100 -3.011518 -0.375751 -0.010668 13 H 13 1.4430 1.100 -0.444416 -1.388717 1.168144 14 Br 14 2.0945 1.100 2.295115 -1.156545 -0.254132 15 H 15 1.4430 1.100 1.514786 0.039657 1.806724 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 6.65D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-13362/556799/Gau-5334.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999988 0.002534 -0.000214 0.004089 Ang= 0.55 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. 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= 7059468. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 321. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 819 318. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 321. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 773 314. Error on total polarization charges = 0.00805 SCF Done: E(RB3LYP) = -5430.22267887 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000414162 0.000215993 0.000165112 2 6 -0.000125306 0.000255136 -0.000075774 3 6 0.000036572 -0.000051146 -0.000265620 4 6 -0.000081766 -0.000115434 -0.000060919 5 6 -0.000338758 -0.000250681 0.000167278 6 6 0.000109244 0.000050157 -0.001020348 7 7 -0.000135939 -0.000052430 0.000374387 8 1 -0.000197749 -0.000039118 0.000217261 9 1 0.000159216 0.000127078 0.000173776 10 1 -0.000042267 -0.000035832 0.000356665 11 1 0.000070277 0.000119522 -0.000218979 12 35 -0.000141305 -0.000011067 0.000155177 13 1 0.000026611 -0.000034949 -0.000013185 14 35 -0.000031213 -0.000211717 0.000205634 15 1 0.000278222 0.000034487 -0.000160464 ------------------------------------------------------------------- Cartesian Forces: Max 0.001020348 RMS 0.000233259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000769456 RMS 0.000198773 Search for a local minimum. Step number 7 out of a maximum of 81 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 2 3 4 5 6 7 DE= -1.93D-05 DEPred=-3.92D-05 R= 4.93D-01 Trust test= 4.93D-01 RLast= 2.40D-01 DXMaxT set to 4.12D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00139 0.01522 0.01722 0.01803 0.01928 Eigenvalues --- 0.02065 0.02183 0.02279 0.02746 0.02876 Eigenvalues --- 0.04551 0.07011 0.11771 0.13543 0.14394 Eigenvalues --- 0.15996 0.16000 0.16079 0.16239 0.17355 Eigenvalues --- 0.20518 0.21473 0.22349 0.24739 0.26115 Eigenvalues --- 0.27205 0.31921 0.33083 0.34260 0.35260 Eigenvalues --- 0.35459 0.35849 0.38113 0.39587 0.45003 Eigenvalues --- 0.45163 0.50950 0.54884 0.69279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-2.46839897D-05. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 0.84521 0.16408 -0.93378 0.98472 -0.06024 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.01786159 RMS(Int)= 0.00016885 Iteration 2 RMS(Cart)= 0.00016222 RMS(Int)= 0.00007588 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80974 -0.00021 0.00029 -0.00010 0.00021 2.80995 R2 2.85201 -0.00036 0.00035 -0.00087 -0.00046 2.85155 R3 3.80279 -0.00022 -0.00514 -0.00051 -0.00565 3.79714 R4 2.06333 -0.00012 0.00077 -0.00012 0.00065 2.06398 R5 2.54261 -0.00021 -0.00039 0.00017 -0.00027 2.54235 R6 2.04682 -0.00003 -0.00003 -0.00001 -0.00004 2.04678 R7 2.73553 -0.00008 -0.00027 -0.00022 -0.00055 2.73498 R8 3.58755 0.00015 0.00039 0.00004 0.00043 3.58798 R9 2.57454 -0.00029 -0.00007 -0.00004 -0.00013 2.57441 R10 2.04974 -0.00006 -0.00006 -0.00003 -0.00009 2.04965 R11 2.69552 -0.00011 -0.00036 -0.00034 -0.00066 2.69486 R12 2.04902 -0.00020 -0.00020 -0.00010 -0.00030 2.04872 R13 2.47475 -0.00077 -0.00056 -0.00031 -0.00087 2.47388 R14 1.92013 0.00005 0.00007 0.00009 0.00016 1.92029 R15 1.92035 0.00004 -0.00009 0.00006 -0.00003 1.92031 A1 2.02534 0.00033 0.00081 0.00077 0.00199 2.02733 A2 1.86903 -0.00039 0.00332 -0.00078 0.00261 1.87164 A3 1.94141 0.00011 -0.00435 0.00098 -0.00333 1.93808 A4 1.86119 0.00025 0.00835 -0.00020 0.00817 1.86937 A5 1.93966 -0.00037 -0.00716 -0.00093 -0.00811 1.93155 A6 1.81094 0.00004 -0.00042 0.00001 -0.00050 1.81044 A7 2.10699 -0.00008 -0.00001 -0.00017 -0.00003 2.10696 A8 2.03697 0.00006 -0.00004 0.00012 0.00004 2.03701 A9 2.13922 0.00001 -0.00004 0.00005 -0.00003 2.13919 A10 2.11627 -0.00013 -0.00050 -0.00050 -0.00094 2.11532 A11 2.11787 -0.00013 -0.00028 0.00005 -0.00026 2.11761 A12 2.04905 0.00026 0.00079 0.00045 0.00121 2.05026 A13 2.13409 0.00004 0.00028 0.00023 0.00060 2.13469 A14 2.06306 0.00024 0.00088 0.00059 0.00143 2.06449 A15 2.08602 -0.00028 -0.00116 -0.00081 -0.00201 2.08401 A16 2.09109 0.00020 0.00086 0.00037 0.00143 2.09253 A17 2.11106 -0.00038 -0.00174 -0.00088 -0.00269 2.10837 A18 2.08101 0.00018 0.00083 0.00052 0.00128 2.08229 A19 2.09016 -0.00036 -0.00137 -0.00064 -0.00173 2.08843 A20 2.07686 -0.00017 0.00013 -0.00051 -0.00050 2.07636 A21 2.11607 0.00053 0.00113 0.00114 0.00215 2.11822 A22 2.13382 -0.00026 -0.00179 -0.00128 -0.00308 2.13074 A23 2.11792 -0.00008 -0.00030 0.00017 -0.00015 2.11777 A24 2.02991 0.00033 0.00191 0.00113 0.00303 2.03294 D1 0.04947 0.00004 -0.01723 0.00016 -0.01703 0.03244 D2 -3.09109 0.00007 -0.01179 0.00016 -0.01160 -3.10269 D3 -2.02612 -0.00020 -0.03119 0.00051 -0.03066 -2.05678 D4 1.11650 -0.00017 -0.02576 0.00051 -0.02523 1.09127 D5 2.28955 -0.00009 -0.03030 0.00043 -0.02985 2.25969 D6 -0.85102 -0.00006 -0.02486 0.00044 -0.02442 -0.87544 D7 -0.07681 0.00006 0.02483 0.00103 0.02589 -0.05092 D8 3.04979 0.00005 0.02008 0.00081 0.02090 3.07069 D9 2.00306 -0.00004 0.03615 0.00037 0.03647 2.03953 D10 -1.15353 -0.00006 0.03139 0.00015 0.03148 -1.12205 D11 -2.31774 -0.00004 0.03646 -0.00018 0.03634 -2.28139 D12 0.80886 -0.00006 0.03170 -0.00039 0.03135 0.84021 D13 0.00183 -0.00007 0.00292 -0.00111 0.00184 0.00367 D14 -3.14158 -0.00005 0.00314 -0.00079 0.00235 -3.13924 D15 -3.14085 -0.00011 -0.00284 -0.00111 -0.00392 3.13841 D16 -0.00108 -0.00008 -0.00262 -0.00080 -0.00341 -0.00449 D17 -0.03032 0.00003 0.00493 0.00096 0.00588 -0.02445 D18 3.11770 -0.00002 0.00316 -0.00123 0.00191 3.11961 D19 3.11303 0.00000 0.00472 0.00066 0.00539 3.11841 D20 -0.02214 -0.00004 0.00295 -0.00153 0.00142 -0.02072 D21 0.00115 0.00006 0.00324 0.00027 0.00348 0.00463 D22 -3.13392 -0.00002 -0.00245 -0.00134 -0.00381 -3.13773 D23 3.13623 0.00011 0.00503 0.00248 0.00750 -3.13945 D24 0.00116 0.00003 -0.00066 0.00088 0.00021 0.00137 D25 0.05300 -0.00012 -0.01836 -0.00125 -0.01962 0.03338 D26 -3.07325 -0.00009 -0.01348 -0.00101 -0.01448 -3.08773 D27 -3.09500 -0.00004 -0.01274 0.00032 -0.01245 -3.10745 D28 0.06193 -0.00001 -0.00786 0.00056 -0.00731 0.05462 D29 0.05714 -0.00003 0.00977 -0.00110 0.00867 0.06581 D30 3.13693 -0.00007 0.00578 -0.00073 0.00506 -3.14119 D31 -3.09968 -0.00006 0.00489 -0.00133 0.00356 -3.09612 D32 -0.01989 -0.00010 0.00090 -0.00096 -0.00006 -0.01994 Item Value Threshold Converged? Maximum Force 0.000769 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.058686 0.001800 NO RMS Displacement 0.017861 0.001200 NO Predicted change in Energy=-1.168187D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009569 0.021521 -0.003273 2 6 0 -0.006758 -0.049994 1.481966 3 6 0 1.149761 -0.027351 2.168932 4 6 0 2.423688 0.071440 1.489231 5 6 0 2.522784 0.118003 0.131318 6 6 0 1.343436 0.074878 -0.669255 7 7 0 1.407662 0.057631 -1.976686 8 1 0 0.574340 0.066086 -2.558163 9 1 0 2.299528 0.091730 -2.462532 10 1 0 3.490367 0.188472 -0.352593 11 1 0 3.325694 0.106783 2.090526 12 35 0 1.173721 -0.121499 4.065125 13 1 0 -0.971908 -0.126240 1.967553 14 35 0 -0.987692 1.699963 -0.516723 15 1 0 -0.619691 -0.775898 -0.433158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486962 0.000000 3 C 2.462703 1.345351 0.000000 4 C 2.854960 2.433488 1.447288 0.000000 5 C 2.537762 2.872466 2.461340 1.362321 0.000000 6 C 1.508973 2.542906 2.846624 2.413715 1.426057 7 N 2.429858 3.738241 4.154502 3.611797 2.385544 8 H 2.621145 4.083356 4.762906 4.449890 3.321511 9 H 3.374139 4.571445 4.773532 3.953766 2.603573 10 H 3.521285 3.956305 3.447188 2.131623 1.084136 11 H 3.938939 3.391188 2.181473 1.084629 2.117377 12 Br 4.239397 2.841012 1.898679 2.869646 4.165594 13 H 2.198200 1.083108 2.133498 3.434813 3.955287 14 Br 2.009359 2.831844 3.842533 4.279422 3.904613 15 H 1.092212 2.137831 3.234525 3.698069 3.315545 6 7 8 9 10 6 C 0.000000 7 N 1.309121 0.000000 8 H 2.039500 1.016176 0.000000 9 H 2.032299 1.016186 1.728026 0.000000 10 H 2.173129 2.644325 3.658241 2.424727 0.000000 11 H 3.398052 4.497051 5.402029 4.667288 2.450024 12 Br 4.741489 6.048991 6.652999 6.627459 4.997915 13 H 3.514829 4.610118 4.786438 5.511394 5.039248 14 Br 2.845756 3.250611 3.045813 4.144684 4.729118 15 H 2.152540 2.680934 2.578817 3.659641 4.222448 11 12 13 14 15 11 H 0.000000 12 Br 2.929529 0.000000 13 H 4.305671 3.000592 0.000000 14 Br 5.285950 5.383564 3.083325 0.000000 15 H 4.765938 4.886625 2.511877 2.504455 0.000000 Stoichiometry C6H6Br2N(1+) Framework group C1[X(C6H6Br2N)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.121626 0.104919 0.775223 2 6 0 -0.263297 -0.429968 0.691907 3 6 0 -1.239919 0.280461 0.099056 4 6 0 -0.975953 1.580873 -0.478780 5 6 0 0.254760 2.163025 -0.430173 6 6 0 1.337701 1.484005 0.202132 7 7 0 2.516644 2.041187 0.318062 8 1 0 3.306073 1.552914 0.731590 9 1 0 2.701904 2.968430 -0.054139 10 1 0 0.424362 3.140142 -0.868154 11 1 0 -1.793507 2.103513 -0.963415 12 35 0 -3.014918 -0.384109 -0.013664 13 1 0 -0.436617 -1.403514 1.133826 14 35 0 2.308304 -1.152964 -0.248032 15 1 0 1.503265 0.047894 1.796999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4552092 0.3742693 0.3090885 Standard basis: 6-31G(d) (6D, 7F) There are 177 symmetry adapted cartesian basis functions of A symmetry. There are 177 symmetry adapted basis functions of A symmetry. 177 basis functions, 386 primitive gaussians, 177 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 927.5137670458 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 15. 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 1.121626 0.104919 0.775223 2 C 2 1.9255 1.100 -0.263297 -0.429968 0.691907 3 C 3 1.9255 1.100 -1.239919 0.280461 0.099056 4 C 4 1.9255 1.100 -0.975953 1.580873 -0.478780 5 C 5 1.9255 1.100 0.254760 2.163025 -0.430173 6 C 6 1.9255 1.100 1.337701 1.484005 0.202132 7 N 7 1.8300 1.100 2.516644 2.041187 0.318062 8 H 8 1.4430 1.100 3.306073 1.552914 0.731590 9 H 9 1.4430 1.100 2.701904 2.968430 -0.054139 10 H 10 1.4430 1.100 0.424362 3.140142 -0.868154 11 H 11 1.4430 1.100 -1.793507 2.103513 -0.963415 12 Br 12 2.0945 1.100 -3.014918 -0.384109 -0.013664 13 H 13 1.4430 1.100 -0.436617 -1.403514 1.133826 14 Br 14 2.0945 1.100 2.308304 -1.152964 -0.248032 15 H 15 1.4430 1.100 1.503265 0.047894 1.796999 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 6.58D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-13362/556799/Gau-5334.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000978 0.000022 -0.001416 Ang= -0.20 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. 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= 7151808. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 301. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 878 646. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 301. Iteration 1 A^-1*A deviation from orthogonality is 1.41D-15 for 1534 1378. Error on total polarization charges = 0.00806 SCF Done: E(RB3LYP) = -5430.22269094 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000002527 -0.000081325 0.000025507 2 6 -0.000028047 0.000079637 0.000020827 3 6 0.000008689 -0.000023667 -0.000166292 4 6 -0.000035178 0.000118033 0.000029368 5 6 -0.000054076 0.000050274 -0.000019239 6 6 0.000194713 -0.000142888 -0.000213034 7 7 -0.000071612 -0.000011292 0.000133006 8 1 0.000064987 -0.000029674 -0.000061035 9 1 0.000023199 0.000091978 0.000053886 10 1 0.000018168 -0.000036810 0.000098289 11 1 0.000009553 -0.000034510 -0.000050501 12 35 -0.000068702 -0.000013952 0.000072275 13 1 0.000002271 -0.000030690 -0.000039969 14 35 -0.000060145 0.000085993 0.000110254 15 1 -0.000001293 -0.000021107 0.000006658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213034 RMS 0.000076578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213531 RMS 0.000063630 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.21D-05 DEPred=-1.17D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 6.9253D-01 3.0831D-01 Trust test= 1.03D+00 RLast= 1.03D-01 DXMaxT set to 4.12D-01 ITU= 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00170 0.01541 0.01722 0.01917 0.02068 Eigenvalues --- 0.02090 0.02187 0.02240 0.02601 0.02957 Eigenvalues --- 0.04490 0.07019 0.11284 0.12714 0.14265 Eigenvalues --- 0.15968 0.15998 0.16012 0.16298 0.17212 Eigenvalues --- 0.18743 0.21850 0.22526 0.22936 0.24997 Eigenvalues --- 0.26053 0.32176 0.32941 0.34341 0.35269 Eigenvalues --- 0.35482 0.35598 0.37954 0.40307 0.44979 Eigenvalues --- 0.45116 0.50724 0.53796 0.63591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-4.48479065D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87381 0.46448 -0.92576 0.34159 0.03378 RFO-DIIS coefs: 0.20567 0.00643 Iteration 1 RMS(Cart)= 0.00359112 RMS(Int)= 0.00007642 Iteration 2 RMS(Cart)= 0.00000608 RMS(Int)= 0.00007624 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80995 -0.00008 -0.00004 0.00008 0.00006 2.81001 R2 2.85155 0.00016 0.00002 0.00009 0.00017 2.85172 R3 3.79714 0.00008 -0.00125 0.00030 -0.00096 3.79618 R4 2.06398 0.00001 0.00016 -0.00001 0.00016 2.06414 R5 2.54235 -0.00008 -0.00021 0.00007 -0.00018 2.54216 R6 2.04678 -0.00002 -0.00004 -0.00002 -0.00006 2.04672 R7 2.73498 -0.00003 -0.00001 -0.00015 -0.00021 2.73476 R8 3.58798 0.00007 0.00048 -0.00005 0.00043 3.58841 R9 2.57441 -0.00006 -0.00016 0.00009 -0.00010 2.57432 R10 2.04965 -0.00002 -0.00007 0.00001 -0.00005 2.04960 R11 2.69486 -0.00002 -0.00003 -0.00002 -0.00001 2.69485 R12 2.04872 -0.00003 -0.00013 0.00006 -0.00007 2.04865 R13 2.47388 -0.00012 -0.00040 -0.00000 -0.00041 2.47347 R14 1.92029 -0.00000 0.00008 -0.00007 0.00001 1.92031 R15 1.92031 -0.00002 -0.00001 -0.00000 -0.00001 1.92030 A1 2.02733 0.00003 -0.00005 0.00009 0.00046 2.02779 A2 1.87164 -0.00021 -0.00008 -0.00025 -0.00026 1.87138 A3 1.93808 -0.00001 -0.00078 0.00015 -0.00060 1.93748 A4 1.86937 0.00015 0.00221 -0.00032 0.00192 1.87129 A5 1.93155 0.00000 -0.00192 0.00048 -0.00146 1.93008 A6 1.81044 0.00005 0.00040 -0.00024 0.00008 1.81052 A7 2.10696 0.00000 -0.00019 -0.00009 -0.00012 2.10685 A8 2.03701 -0.00002 -0.00001 -0.00001 -0.00005 2.03696 A9 2.13919 0.00002 0.00011 0.00009 0.00016 2.13935 A10 2.11532 0.00002 -0.00010 0.00004 -0.00001 2.11532 A11 2.11761 -0.00009 -0.00025 -0.00008 -0.00036 2.11725 A12 2.05026 0.00007 0.00035 0.00005 0.00037 2.05062 A13 2.13469 0.00001 -0.00010 0.00004 0.00002 2.13471 A14 2.06449 0.00006 0.00048 0.00018 0.00062 2.06511 A15 2.08401 -0.00007 -0.00039 -0.00021 -0.00064 2.08337 A16 2.09253 0.00003 0.00019 0.00004 0.00043 2.09296 A17 2.10837 -0.00010 -0.00063 -0.00018 -0.00088 2.10749 A18 2.08229 0.00007 0.00037 0.00014 0.00045 2.08273 A19 2.08843 -0.00009 -0.00078 -0.00009 -0.00060 2.08783 A20 2.07636 0.00012 0.00036 -0.00014 0.00009 2.07646 A21 2.11822 -0.00003 0.00041 0.00022 0.00051 2.11873 A22 2.13074 0.00012 0.00002 -0.00037 -0.00034 2.13040 A23 2.11777 -0.00011 -0.00051 0.00026 -0.00024 2.11753 A24 2.03294 -0.00002 0.00043 0.00012 0.00056 2.03350 D1 0.03244 0.00001 -0.00285 -0.00025 -0.00307 0.02937 D2 -3.10269 0.00001 -0.00217 0.00031 -0.00184 -3.10453 D3 -2.05678 -0.00004 -0.00595 0.00029 -0.00564 -2.06242 D4 1.09127 -0.00003 -0.00527 0.00085 -0.00441 1.08687 D5 2.25969 0.00002 -0.00593 0.00063 -0.00529 2.25441 D6 -0.87544 0.00003 -0.00525 0.00119 -0.00406 -0.87949 D7 -0.05092 0.00000 0.00419 0.00074 0.00494 -0.04598 D8 3.07069 0.00003 0.00441 0.00059 0.00501 3.07570 D9 2.03953 -0.00014 0.00613 0.00024 0.00633 2.04586 D10 -1.12205 -0.00012 0.00636 0.00009 0.00640 -1.11565 D11 -2.28139 -0.00000 0.00664 0.00002 0.00673 -2.27466 D12 0.84021 0.00003 0.00687 -0.00012 0.00679 0.84701 D13 0.00367 -0.00000 0.00048 -0.00017 0.00033 0.00400 D14 -3.13924 -0.00000 0.00025 0.00018 0.00044 -3.13880 D15 3.13841 -0.00001 -0.00025 -0.00076 -0.00097 3.13744 D16 -0.00449 -0.00001 -0.00048 -0.00040 -0.00087 -0.00536 D17 -0.02445 -0.00001 0.00066 0.00012 0.00076 -0.02368 D18 3.11961 0.00003 0.00046 0.00076 0.00119 3.12080 D19 3.11841 -0.00001 0.00087 -0.00022 0.00067 3.11908 D20 -0.02072 0.00002 0.00068 0.00042 0.00110 -0.01962 D21 0.00463 0.00002 0.00084 0.00039 0.00120 0.00583 D22 -3.13773 0.00002 -0.00016 0.00037 0.00018 -3.13755 D23 -3.13945 -0.00002 0.00103 -0.00026 0.00077 -3.13868 D24 0.00137 -0.00001 0.00003 -0.00027 -0.00025 0.00112 D25 0.03338 -0.00002 -0.00328 -0.00081 -0.00410 0.02928 D26 -3.08773 -0.00005 -0.00350 -0.00066 -0.00416 -3.09189 D27 -3.10745 -0.00002 -0.00227 -0.00080 -0.00309 -3.11054 D28 0.05462 -0.00005 -0.00249 -0.00065 -0.00315 0.05147 D29 0.06581 -0.00004 0.00028 -0.00013 0.00014 0.06596 D30 -3.14119 -0.00008 -0.00048 0.00023 -0.00025 -3.14144 D31 -3.09612 -0.00002 0.00048 -0.00028 0.00020 -3.09592 D32 -0.01994 -0.00005 -0.00027 0.00008 -0.00019 -0.02013 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.011109 0.001800 NO RMS Displacement 0.003591 0.001200 NO Predicted change in Energy=-8.939214D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009049 0.020780 -0.003215 2 6 0 -0.006531 -0.048024 1.482183 3 6 0 1.149941 -0.026045 2.169062 4 6 0 2.423907 0.069785 1.489253 5 6 0 2.523028 0.114973 0.131346 6 6 0 1.343832 0.074846 -0.669602 7 7 0 1.407670 0.061035 -1.976877 8 1 0 0.573993 0.071825 -2.557818 9 1 0 2.299530 0.095950 -2.462666 10 1 0 3.491121 0.183055 -0.351806 11 1 0 3.326387 0.103614 2.089873 12 35 0 1.173089 -0.117502 4.065624 13 1 0 -0.971799 -0.122955 1.967670 14 35 0 -0.993444 1.694084 -0.519456 15 1 0 -0.616311 -0.779898 -0.431302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486992 0.000000 3 C 2.462567 1.345256 0.000000 4 C 2.854669 2.433302 1.447174 0.000000 5 C 2.537398 2.872280 2.461207 1.362270 0.000000 6 C 1.509066 2.543374 2.847066 2.413968 1.426054 7 N 2.429826 3.738576 4.154855 3.612046 2.385694 8 H 2.620790 4.083256 4.762845 4.449829 3.321476 9 H 3.374031 4.571704 4.773818 3.953962 2.603692 10 H 3.521226 3.956068 3.446683 2.131026 1.084101 11 H 3.938656 3.391257 2.181743 1.084601 2.116918 12 Br 4.239342 2.840863 1.898907 2.870071 4.165924 13 H 2.198166 1.083077 2.133478 3.434654 3.955061 14 Br 2.008852 2.831165 3.844616 4.283871 3.909311 15 H 1.092296 2.137497 3.232620 3.695053 3.312524 6 7 8 9 10 6 C 0.000000 7 N 1.308906 0.000000 8 H 2.039123 1.016182 0.000000 9 H 2.031966 1.016181 1.728327 0.000000 10 H 2.173374 2.645093 3.659030 2.425532 0.000000 11 H 3.397949 4.496859 5.401640 4.666916 2.448518 12 Br 4.742205 6.049688 6.653176 6.628197 4.997728 13 H 3.515177 4.610333 4.786173 5.511568 5.038974 14 Br 2.847338 3.249041 3.040313 4.144125 4.735255 15 H 2.151635 2.681878 2.581536 3.660010 4.219549 11 12 13 14 15 11 H 0.000000 12 Br 2.930730 0.000000 13 H 4.305888 3.000331 0.000000 14 Br 5.291421 5.385042 3.080243 0.000000 15 H 4.762540 4.884984 2.512571 2.504114 0.000000 Stoichiometry C6H6Br2N(1+) Framework group C1[X(C6H6Br2N)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.121411 0.105433 0.772867 2 6 0 -0.262968 -0.430770 0.688437 3 6 0 -1.240654 0.280838 0.098982 4 6 0 -0.978369 1.583469 -0.474319 5 6 0 0.252002 2.166196 -0.425371 6 6 0 1.337036 1.485340 0.201340 7 7 0 2.516924 2.040784 0.313504 8 1 0 3.307237 1.550498 0.722956 9 1 0 2.701658 2.968375 -0.058077 10 1 0 0.419376 3.145134 -0.860044 11 1 0 -1.796627 2.108094 -0.955547 12 35 0 -3.015182 -0.385551 -0.014255 13 1 0 -0.435045 -1.405663 1.127785 14 35 0 2.309835 -1.152864 -0.246850 15 1 0 1.501310 0.049592 1.795446 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4549204 0.3741611 0.3088701 Standard basis: 6-31G(d) (6D, 7F) There are 177 symmetry adapted cartesian basis functions of A symmetry. There are 177 symmetry adapted basis functions of A symmetry. 177 basis functions, 386 primitive gaussians, 177 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 927.4214097971 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 15. 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 1.121411 0.105433 0.772867 2 C 2 1.9255 1.100 -0.262968 -0.430770 0.688437 3 C 3 1.9255 1.100 -1.240654 0.280838 0.098982 4 C 4 1.9255 1.100 -0.978369 1.583469 -0.474319 5 C 5 1.9255 1.100 0.252002 2.166196 -0.425371 6 C 6 1.9255 1.100 1.337036 1.485340 0.201340 7 N 7 1.8300 1.100 2.516924 2.040784 0.313504 8 H 8 1.4430 1.100 3.307237 1.550498 0.722956 9 H 9 1.4430 1.100 2.701658 2.968375 -0.058077 10 H 10 1.4430 1.100 0.419376 3.145134 -0.860044 11 H 11 1.4430 1.100 -1.796627 2.108094 -0.955547 12 Br 12 2.0945 1.100 -3.015182 -0.385551 -0.014255 13 H 13 1.4430 1.100 -0.435045 -1.405663 1.127785 14 Br 14 2.0945 1.100 2.309835 -1.152864 -0.246850 15 H 15 1.4430 1.100 1.501310 0.049592 1.795446 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 6.56D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-13362/556799/Gau-5334.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000138 -0.000011 -0.000187 Ang= -0.03 deg. 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= 7133292. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1515. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 1542 1541. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1506. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1540 1539. Error on total polarization charges = 0.00807 SCF Done: E(RB3LYP) = -5430.22268982 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000079839 -0.000138083 -0.000023692 2 6 0.000004994 -0.000010961 -0.000037933 3 6 0.000016745 0.000012383 0.000005622 4 6 -0.000037793 0.000050250 0.000032981 5 6 0.000013256 0.000091857 -0.000108332 6 6 0.000145128 -0.000039259 0.000147937 7 7 -0.000030949 -0.000043600 -0.000015443 8 1 0.000101710 -0.000008444 -0.000098948 9 1 -0.000011753 0.000054427 0.000011188 10 1 0.000025196 -0.000006144 0.000013861 11 1 -0.000015276 -0.000025766 0.000019127 12 35 -0.000032937 -0.000009312 0.000010476 13 1 -0.000011176 -0.000029834 -0.000028430 14 35 -0.000038176 0.000118159 0.000039216 15 1 -0.000049131 -0.000015671 0.000032370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147937 RMS 0.000057804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162413 RMS 0.000049462 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= 1.12D-06 DEPred=-8.94D-07 R=-1.25D+00 Trust test=-1.25D+00 RLast= 2.01D-02 DXMaxT set to 2.06D-01 ITU= -1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00144 0.01528 0.01692 0.01924 0.02102 Eigenvalues --- 0.02155 0.02197 0.02221 0.02558 0.03105 Eigenvalues --- 0.04493 0.07005 0.11548 0.12963 0.14369 Eigenvalues --- 0.15870 0.15997 0.16046 0.16331 0.16934 Eigenvalues --- 0.18727 0.21931 0.22645 0.23150 0.24906 Eigenvalues --- 0.26101 0.32333 0.33095 0.34426 0.35267 Eigenvalues --- 0.35482 0.35766 0.37873 0.40840 0.44997 Eigenvalues --- 0.45177 0.51023 0.54089 0.64960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-7.49859058D-06. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.20622 0.79378 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01156194 RMS(Int)= 0.00006866 Iteration 2 RMS(Cart)= 0.00007153 RMS(Int)= 0.00000578 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81001 -0.00004 -0.00004 -0.00069 -0.00074 2.80927 R2 2.85172 0.00016 -0.00014 -0.00011 -0.00025 2.85147 R3 3.79618 0.00011 0.00076 0.00243 0.00319 3.79938 R4 2.06414 0.00002 -0.00013 -0.00045 -0.00058 2.06356 R5 2.54216 0.00001 0.00014 0.00001 0.00015 2.54232 R6 2.04672 -0.00000 0.00005 -0.00006 -0.00001 2.04671 R7 2.73476 -0.00001 0.00017 -0.00013 0.00005 2.73481 R8 3.58841 0.00001 -0.00034 0.00016 -0.00018 3.58823 R9 2.57432 0.00004 0.00008 -0.00008 -0.00001 2.57431 R10 2.04960 -0.00000 0.00004 -0.00005 -0.00001 2.04959 R11 2.69485 -0.00003 0.00000 -0.00019 -0.00019 2.69466 R12 2.04865 0.00002 0.00005 -0.00019 -0.00014 2.04852 R13 2.47347 0.00011 0.00032 -0.00018 0.00014 2.47362 R14 1.92031 -0.00001 -0.00001 0.00004 0.00003 1.92033 R15 1.92030 -0.00003 0.00001 0.00004 0.00005 1.92035 A1 2.02779 -0.00005 -0.00037 0.00029 -0.00011 2.02769 A2 1.87138 -0.00008 0.00021 -0.00416 -0.00396 1.86742 A3 1.93748 -0.00003 0.00048 0.00256 0.00303 1.94051 A4 1.87129 0.00006 -0.00152 -0.00260 -0.00413 1.86716 A5 1.93008 0.00008 0.00116 0.00263 0.00379 1.93387 A6 1.81052 0.00004 -0.00006 0.00082 0.00077 1.81129 A7 2.10685 0.00003 0.00009 -0.00005 0.00003 2.10688 A8 2.03696 -0.00003 0.00004 0.00007 0.00012 2.03707 A9 2.13935 -0.00000 -0.00013 -0.00000 -0.00013 2.13923 A10 2.11532 0.00001 0.00000 -0.00030 -0.00030 2.11501 A11 2.11725 -0.00002 0.00029 -0.00027 0.00002 2.11727 A12 2.05062 0.00002 -0.00029 0.00057 0.00028 2.05091 A13 2.13471 0.00002 -0.00001 0.00010 0.00008 2.13479 A14 2.06511 -0.00002 -0.00049 0.00061 0.00012 2.06523 A15 2.08337 0.00000 0.00051 -0.00072 -0.00021 2.08316 A16 2.09296 -0.00003 -0.00034 0.00007 -0.00029 2.09267 A17 2.10749 0.00000 0.00070 -0.00091 -0.00021 2.10728 A18 2.08273 0.00002 -0.00035 0.00085 0.00050 2.08323 A19 2.08783 0.00002 0.00048 -0.00056 -0.00010 2.08772 A20 2.07646 0.00010 -0.00008 0.00017 0.00011 2.07656 A21 2.11873 -0.00013 -0.00040 0.00042 0.00003 2.11875 A22 2.13040 0.00016 0.00027 0.00087 0.00114 2.13155 A23 2.11753 -0.00007 0.00019 -0.00085 -0.00065 2.11688 A24 2.03350 -0.00009 -0.00044 -0.00009 -0.00054 2.03296 D1 0.02937 0.00000 0.00244 0.00958 0.01202 0.04139 D2 -3.10453 -0.00001 0.00146 0.00644 0.00790 -3.09663 D3 -2.06242 0.00002 0.00447 0.01584 0.02031 -2.04211 D4 1.08687 0.00001 0.00350 0.01270 0.01619 1.10306 D5 2.25441 0.00004 0.00420 0.01587 0.02007 2.27448 D6 -0.87949 0.00003 0.00322 0.01273 0.01595 -0.86354 D7 -0.04598 -0.00001 -0.00392 -0.01189 -0.01582 -0.06179 D8 3.07570 0.00000 -0.00398 -0.00992 -0.01390 3.06180 D9 2.04586 -0.00010 -0.00502 -0.01899 -0.02401 2.02185 D10 -1.11565 -0.00009 -0.00508 -0.01702 -0.02209 -1.13775 D11 -2.27466 0.00001 -0.00534 -0.01813 -0.02347 -2.29814 D12 0.84701 0.00002 -0.00539 -0.01616 -0.02155 0.82546 D13 0.00400 0.00000 -0.00027 -0.00244 -0.00270 0.00130 D14 -3.13880 0.00000 -0.00035 -0.00296 -0.00330 3.14108 D15 3.13744 0.00001 0.00077 0.00089 0.00166 3.13911 D16 -0.00536 0.00001 0.00069 0.00037 0.00106 -0.00430 D17 -0.02368 -0.00000 -0.00060 -0.00307 -0.00368 -0.02736 D18 3.12080 0.00001 -0.00095 -0.00093 -0.00188 3.11892 D19 3.11908 -0.00000 -0.00053 -0.00257 -0.00310 3.11598 D20 -0.01962 0.00002 -0.00087 -0.00043 -0.00130 -0.02093 D21 0.00583 -0.00000 -0.00095 0.00052 -0.00044 0.00540 D22 -3.13755 0.00001 -0.00014 0.00323 0.00309 -3.13447 D23 -3.13868 -0.00002 -0.00061 -0.00164 -0.00225 -3.14093 D24 0.00112 -0.00000 0.00020 0.00108 0.00128 0.00239 D25 0.02928 0.00001 0.00325 0.00713 0.01038 0.03966 D26 -3.09189 -0.00000 0.00330 0.00511 0.00841 -3.08348 D27 -3.11054 -0.00001 0.00245 0.00445 0.00691 -3.10364 D28 0.05147 -0.00002 0.00250 0.00243 0.00494 0.05640 D29 0.06596 -0.00002 -0.00011 -0.00576 -0.00588 0.06008 D30 -3.14144 -0.00004 0.00020 -0.00697 -0.00678 3.13497 D31 -3.09592 -0.00001 -0.00016 -0.00377 -0.00392 -3.09985 D32 -0.02013 -0.00003 0.00015 -0.00498 -0.00482 -0.02496 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.039353 0.001800 NO RMS Displacement 0.011565 0.001200 NO Predicted change in Energy=-3.762215D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009704 0.021920 -0.003760 2 6 0 -0.007048 -0.055164 1.480838 3 6 0 1.149128 -0.028883 2.168223 4 6 0 2.422564 0.076409 1.488768 5 6 0 2.521847 0.122379 0.130902 6 6 0 1.343164 0.072988 -0.670104 7 7 0 1.407502 0.050268 -1.977307 8 1 0 0.574599 0.051000 -2.559484 9 1 0 2.299540 0.088798 -2.462551 10 1 0 3.489802 0.194775 -0.351736 11 1 0 3.324774 0.115206 2.089481 12 35 0 1.172171 -0.125452 4.064437 13 1 0 -0.972050 -0.135648 1.965953 14 35 0 -0.974197 1.714004 -0.502645 15 1 0 -0.626730 -0.767075 -0.438745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486601 0.000000 3 C 2.462312 1.345336 0.000000 4 C 2.854214 2.433184 1.447199 0.000000 5 C 2.537120 2.872135 2.461283 1.362267 0.000000 6 C 1.508931 2.542842 2.846775 2.413679 1.425954 7 N 2.429848 3.737758 4.154328 3.611746 2.385689 8 H 2.621828 4.083356 4.763158 4.450165 3.321904 9 H 3.373830 4.570710 4.772982 3.953253 2.603179 10 H 3.521010 3.955851 3.446588 2.130836 1.084028 11 H 3.938160 3.391240 2.181834 1.084595 2.116785 12 Br 4.238959 2.840859 1.898812 2.870244 4.166023 13 H 2.197887 1.083071 2.133473 3.434542 3.954910 14 Br 2.010543 2.828346 3.831409 4.264437 3.893196 15 H 1.091991 2.139070 3.239580 3.704721 3.321018 6 7 8 9 10 6 C 0.000000 7 N 1.308983 0.000000 8 H 2.039836 1.016197 0.000000 9 H 2.031692 1.016208 1.728076 0.000000 10 H 2.173534 2.645627 3.659676 2.425591 0.000000 11 H 3.397628 4.496545 5.401895 4.666133 2.448082 12 Br 4.741782 6.048879 6.653162 6.627099 4.997654 13 H 3.514618 4.609353 4.786078 5.510474 5.038749 14 Br 2.844492 3.258087 3.065116 4.147273 4.717851 15 H 2.153999 2.678306 2.570987 3.659422 4.228305 11 12 13 14 15 11 H 0.000000 12 Br 2.931223 0.000000 13 H 4.305913 3.000237 0.000000 14 Br 5.268437 5.371102 3.084671 0.000000 15 H 4.773335 4.891459 2.510083 2.506106 0.000000 Stoichiometry C6H6Br2N(1+) Framework group C1[X(C6H6Br2N)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.123730 0.106787 0.781847 2 6 0 -0.262531 -0.424191 0.702307 3 6 0 -1.235642 0.282779 0.099663 4 6 0 -0.966379 1.576754 -0.489837 5 6 0 0.264838 2.157624 -0.440179 6 6 0 1.343456 1.483378 0.204273 7 7 0 2.521294 2.041422 0.325596 8 1 0 3.307304 1.557658 0.750824 9 1 0 2.709610 2.964647 -0.055023 10 1 0 0.436465 3.131260 -0.884809 11 1 0 -1.780329 2.097174 -0.982780 12 35 0 -3.011680 -0.379519 -0.012298 13 1 0 -0.439355 -1.393219 1.152595 14 35 0 2.297431 -1.157445 -0.250831 15 1 0 1.511111 0.047492 1.801094 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4519007 0.3754659 0.3100821 Standard basis: 6-31G(d) (6D, 7F) There are 177 symmetry adapted cartesian basis functions of A symmetry. There are 177 symmetry adapted basis functions of A symmetry. 177 basis functions, 386 primitive gaussians, 177 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 927.9611280185 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 15. 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 1.123730 0.106787 0.781847 2 C 2 1.9255 1.100 -0.262531 -0.424191 0.702307 3 C 3 1.9255 1.100 -1.235642 0.282779 0.099663 4 C 4 1.9255 1.100 -0.966379 1.576754 -0.489837 5 C 5 1.9255 1.100 0.264838 2.157624 -0.440179 6 C 6 1.9255 1.100 1.343456 1.483378 0.204273 7 N 7 1.8300 1.100 2.521294 2.041422 0.325596 8 H 8 1.4430 1.100 3.307304 1.557658 0.750824 9 H 9 1.4430 1.100 2.709610 2.964647 -0.055023 10 H 10 1.4430 1.100 0.436465 3.131260 -0.884809 11 H 11 1.4430 1.100 -1.780329 2.097174 -0.982780 12 Br 12 2.0945 1.100 -3.011680 -0.379519 -0.012298 13 H 13 1.4430 1.100 -0.439355 -1.393219 1.152595 14 Br 14 2.0945 1.100 2.297431 -1.157445 -0.250831 15 H 15 1.4430 1.100 1.511111 0.047492 1.801094 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 6.60D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-13362/556799/Gau-5334.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000816 -0.000085 0.001270 Ang= 0.17 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. 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= 7087107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1515. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1537 1256. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1512. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1537 1256. Error on total polarization charges = 0.00806 SCF Done: E(RB3LYP) = -5430.22269285 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000060104 -0.000009174 -0.000111947 2 6 0.000001757 -0.000033183 0.000090085 3 6 0.000024572 0.000014608 -0.000063621 4 6 -0.000016502 -0.000029864 0.000088631 5 6 0.000038367 0.000046358 -0.000013514 6 6 0.000008416 -0.000003434 0.000073021 7 7 -0.000012736 0.000060406 0.000021584 8 1 0.000073894 0.000027819 -0.000012836 9 1 -0.000005297 -0.000003650 -0.000024414 10 1 0.000026508 0.000004442 -0.000027760 11 1 -0.000018734 -0.000014074 0.000039215 12 35 -0.000022868 -0.000019281 0.000009085 13 1 -0.000018323 -0.000021339 -0.000027777 14 35 0.000007338 -0.000009652 -0.000044931 15 1 -0.000026288 -0.000009983 0.000005179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111947 RMS 0.000039149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076549 RMS 0.000027648 Search for a local minimum. Step number 10 out of a maximum of 81 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 2 3 4 5 6 7 8 9 10 DE= -3.03D-06 DEPred=-3.76D-06 R= 8.04D-01 TightC=F SS= 1.41D+00 RLast= 6.76D-02 DXNew= 3.4626D-01 2.0280D-01 Trust test= 8.04D-01 RLast= 6.76D-02 DXMaxT set to 2.06D-01 ITU= 1 -1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00190 0.01514 0.01692 0.01923 0.02106 Eigenvalues --- 0.02148 0.02207 0.02269 0.02559 0.03068 Eigenvalues --- 0.04482 0.07038 0.11752 0.13577 0.14446 Eigenvalues --- 0.15642 0.15997 0.16038 0.16287 0.16908 Eigenvalues --- 0.18622 0.21892 0.22588 0.23478 0.24871 Eigenvalues --- 0.26264 0.32341 0.33190 0.34436 0.35262 Eigenvalues --- 0.35475 0.35780 0.37855 0.40807 0.45020 Eigenvalues --- 0.45215 0.50972 0.54053 0.64571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-8.19611682D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 9 DidBck=T Rises=F RFO-DIIS coefs: 0.58822 0.56167 -0.25891 0.12835 -0.01933 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00263331 RMS(Int)= 0.00000427 Iteration 2 RMS(Cart)= 0.00000365 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80927 0.00008 0.00025 0.00007 0.00032 2.80959 R2 2.85147 0.00003 0.00016 0.00006 0.00022 2.85169 R3 3.79938 -0.00000 -0.00062 0.00009 -0.00053 3.79885 R4 2.06356 0.00002 0.00015 0.00000 0.00016 2.06372 R5 2.54232 0.00003 -0.00004 0.00001 -0.00004 2.54228 R6 2.04671 0.00000 0.00000 -0.00000 -0.00000 2.04671 R7 2.73481 -0.00002 0.00002 -0.00005 -0.00003 2.73478 R8 3.58823 0.00001 0.00005 0.00010 0.00016 3.58839 R9 2.57431 0.00006 0.00001 0.00005 0.00006 2.57438 R10 2.04959 0.00001 0.00001 0.00000 0.00001 2.04960 R11 2.69466 0.00004 0.00014 0.00003 0.00017 2.69483 R12 2.04852 0.00004 0.00008 0.00004 0.00012 2.04864 R13 2.47362 0.00002 0.00001 -0.00002 -0.00001 2.47361 R14 1.92033 -0.00004 -0.00003 -0.00005 -0.00008 1.92026 R15 1.92035 -0.00001 -0.00001 -0.00002 -0.00003 1.92032 A1 2.02769 -0.00006 -0.00013 -0.00013 -0.00025 2.02744 A2 1.86742 0.00007 0.00110 -0.00004 0.00106 1.86849 A3 1.94051 -0.00001 -0.00077 -0.00004 -0.00081 1.93970 A4 1.86716 -0.00003 0.00076 -0.00006 0.00070 1.86786 A5 1.93387 0.00005 -0.00061 0.00025 -0.00036 1.93351 A6 1.81129 -0.00002 -0.00022 0.00002 -0.00019 1.81109 A7 2.10688 0.00000 -0.00002 0.00002 0.00001 2.10689 A8 2.03707 -0.00001 -0.00005 -0.00007 -0.00012 2.03695 A9 2.13923 0.00001 0.00006 0.00004 0.00011 2.13933 A10 2.11501 0.00005 0.00021 0.00009 0.00030 2.11531 A11 2.11727 -0.00002 -0.00001 -0.00008 -0.00010 2.11717 A12 2.05091 -0.00003 -0.00019 -0.00000 -0.00020 2.05071 A13 2.13479 -0.00002 -0.00009 -0.00004 -0.00013 2.13466 A14 2.06523 -0.00001 -0.00013 -0.00001 -0.00014 2.06508 A15 2.08316 0.00004 0.00023 0.00005 0.00027 2.08343 A16 2.09267 -0.00003 -0.00001 -0.00005 -0.00005 2.09262 A17 2.10728 0.00004 0.00028 0.00005 0.00032 2.10760 A18 2.08323 -0.00002 -0.00027 0.00000 -0.00027 2.08296 A19 2.08772 0.00006 0.00016 0.00013 0.00030 2.08802 A20 2.07656 -0.00004 0.00002 -0.00007 -0.00006 2.07651 A21 2.11875 -0.00003 -0.00018 -0.00006 -0.00024 2.11851 A22 2.13155 0.00002 -0.00012 0.00022 0.00010 2.13165 A23 2.11688 0.00003 0.00023 -0.00000 0.00023 2.11710 A24 2.03296 -0.00005 -0.00008 -0.00021 -0.00029 2.03268 D1 0.04139 -0.00001 -0.00275 -0.00002 -0.00277 0.03862 D2 -3.09663 -0.00001 -0.00174 -0.00002 -0.00176 -3.09839 D3 -2.04211 0.00002 -0.00446 0.00016 -0.00430 -2.04641 D4 1.10306 0.00002 -0.00346 0.00016 -0.00329 1.09977 D5 2.27448 0.00001 -0.00443 0.00018 -0.00425 2.27022 D6 -0.86354 0.00001 -0.00342 0.00018 -0.00324 -0.86679 D7 -0.06179 0.00001 0.00333 0.00018 0.00352 -0.05828 D8 3.06180 0.00001 0.00323 0.00013 0.00336 3.06516 D9 2.02185 0.00003 0.00523 0.00001 0.00524 2.02709 D10 -1.13775 0.00003 0.00513 -0.00005 0.00508 -1.13267 D11 -2.29814 0.00002 0.00508 0.00013 0.00521 -2.29292 D12 0.82546 0.00002 0.00498 0.00007 0.00505 0.83051 D13 0.00130 0.00000 0.00080 -0.00033 0.00047 0.00178 D14 3.14108 0.00000 0.00097 -0.00015 0.00082 -3.14129 D15 3.13911 0.00000 -0.00027 -0.00033 -0.00060 3.13851 D16 -0.00430 0.00000 -0.00010 -0.00015 -0.00025 -0.00455 D17 -0.02736 0.00001 0.00075 0.00054 0.00129 -0.02607 D18 3.11892 0.00001 0.00060 0.00019 0.00079 3.11971 D19 3.11598 0.00001 0.00059 0.00037 0.00096 3.11694 D20 -0.02093 0.00000 0.00043 0.00002 0.00045 -0.02047 D21 0.00540 -0.00001 -0.00010 -0.00036 -0.00047 0.00493 D22 -3.13447 -0.00000 -0.00067 -0.00008 -0.00075 -3.13522 D23 -3.14093 -0.00001 0.00005 -0.00001 0.00004 -3.14089 D24 0.00239 0.00000 -0.00052 0.00027 -0.00024 0.00215 D25 0.03966 0.00001 -0.00199 0.00001 -0.00198 0.03768 D26 -3.08348 0.00001 -0.00188 0.00007 -0.00182 -3.08530 D27 -3.10364 -0.00001 -0.00142 -0.00027 -0.00170 -3.10533 D28 0.05640 -0.00001 -0.00132 -0.00021 -0.00153 0.05487 D29 0.06008 0.00001 0.00116 -0.00001 0.00114 0.06122 D30 3.13497 0.00002 0.00182 0.00008 0.00190 3.13687 D31 -3.09985 0.00001 0.00105 -0.00007 0.00099 -3.09886 D32 -0.02496 0.00002 0.00172 0.00002 0.00174 -0.02322 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.008991 0.001800 NO RMS Displacement 0.002633 0.001200 NO Predicted change in Energy=-4.082668D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009799 0.021529 -0.003656 2 6 0 -0.006958 -0.053593 1.481212 3 6 0 1.149373 -0.028158 2.168329 4 6 0 2.422991 0.074865 1.488905 5 6 0 2.522192 0.120947 0.131002 6 6 0 1.343234 0.073389 -0.669868 7 7 0 1.407583 0.052855 -1.977101 8 1 0 0.574795 0.055758 -2.559362 9 1 0 2.299601 0.090322 -2.462431 10 1 0 3.490081 0.192317 -0.352063 11 1 0 3.325163 0.112280 2.089775 12 35 0 1.172522 -0.123578 4.064683 13 1 0 -0.971987 -0.132932 1.966461 14 35 0 -0.978524 1.709599 -0.506792 15 1 0 -0.624902 -0.770075 -0.436825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486770 0.000000 3 C 2.462451 1.345317 0.000000 4 C 2.854654 2.433354 1.447181 0.000000 5 C 2.537517 2.872304 2.461212 1.362301 0.000000 6 C 1.509048 2.542890 2.846622 2.413748 1.426043 7 N 2.429905 3.737939 4.154253 3.611749 2.385599 8 H 2.621937 4.083703 4.763217 4.450243 3.321846 9 H 3.373964 4.570913 4.772944 3.953293 2.603148 10 H 3.521323 3.956090 3.446723 2.131112 1.084092 11 H 3.938611 3.391296 2.181732 1.084600 2.116986 12 Br 4.239142 2.840844 1.898895 2.870137 4.165963 13 H 2.197960 1.083071 2.133518 3.434693 3.955079 14 Br 2.010262 2.829301 3.834581 4.269129 3.896871 15 H 1.092073 2.138707 3.238104 3.702974 3.319722 6 7 8 9 10 6 C 0.000000 7 N 1.308976 0.000000 8 H 2.039852 1.016156 0.000000 9 H 2.031799 1.016191 1.727873 0.000000 10 H 2.173499 2.645183 3.659195 2.425139 0.000000 11 H 3.397821 4.496679 5.402055 4.666352 2.448710 12 Br 4.741721 6.048928 6.653376 6.627162 4.997851 13 H 3.514691 4.609615 4.786566 5.510737 5.038987 14 Br 2.845054 3.255782 3.059580 4.146406 4.721707 15 H 2.153904 2.679676 2.574187 3.660066 4.226875 11 12 13 14 15 11 H 0.000000 12 Br 2.930828 0.000000 13 H 4.305907 3.000257 0.000000 14 Br 5.274022 5.374562 3.084144 0.000000 15 H 4.771297 4.890017 2.510419 2.505738 0.000000 Stoichiometry C6H6Br2N(1+) Framework group C1[X(C6H6Br2N)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.123182 0.106285 0.780102 2 6 0 -0.262753 -0.425821 0.699266 3 6 0 -1.236792 0.282280 0.099501 4 6 0 -0.969326 1.578325 -0.486216 5 6 0 0.261787 2.159527 -0.436939 6 6 0 1.341768 1.483703 0.203765 7 7 0 2.520070 2.041238 0.322831 8 1 0 3.307306 1.556418 0.744475 9 1 0 2.707430 2.965578 -0.055502 10 1 0 0.432707 3.134453 -0.879162 11 1 0 -1.784480 2.099640 -0.976229 12 35 0 -3.012543 -0.380967 -0.012796 13 1 0 -0.438539 -1.396163 1.147126 14 35 0 2.300519 -1.156227 -0.249992 15 1 0 1.508739 0.047400 1.800152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4526853 0.3751364 0.3097918 Standard basis: 6-31G(d) (6D, 7F) There are 177 symmetry adapted cartesian basis functions of A symmetry. There are 177 symmetry adapted basis functions of A symmetry. 177 basis functions, 386 primitive gaussians, 177 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 927.8189733560 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 15. 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 1.123182 0.106285 0.780102 2 C 2 1.9255 1.100 -0.262753 -0.425821 0.699266 3 C 3 1.9255 1.100 -1.236792 0.282280 0.099501 4 C 4 1.9255 1.100 -0.969326 1.578325 -0.486216 5 C 5 1.9255 1.100 0.261787 2.159527 -0.436939 6 C 6 1.9255 1.100 1.341768 1.483703 0.203765 7 N 7 1.8300 1.100 2.520070 2.041238 0.322831 8 H 8 1.4430 1.100 3.307306 1.556418 0.744475 9 H 9 1.4430 1.100 2.707430 2.965578 -0.055502 10 H 10 1.4430 1.100 0.432707 3.134453 -0.879162 11 H 11 1.4430 1.100 -1.784480 2.099640 -0.976229 12 Br 12 2.0945 1.100 -3.012543 -0.380967 -0.012796 13 H 13 1.4430 1.100 -0.438539 -1.396163 1.147126 14 Br 14 2.0945 1.100 2.300519 -1.156227 -0.249992 15 H 15 1.4430 1.100 1.508739 0.047400 1.800152 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 6.59D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-13362/556799/Gau-5334.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000210 0.000024 -0.000316 Ang= -0.04 deg. 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= 7124043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1532. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1534 1401. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1536. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1534 1401. Error on total polarization charges = 0.00806 SCF Done: E(RB3LYP) = -5430.22269338 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000004934 -0.000009973 -0.000023597 2 6 -0.000009681 -0.000007560 0.000001924 3 6 0.000002331 -0.000010927 -0.000005615 4 6 -0.000021481 0.000012072 0.000023023 5 6 -0.000005165 0.000006299 -0.000014239 6 6 0.000021130 0.000005553 0.000033098 7 7 0.000016923 0.000010702 -0.000001962 8 1 0.000023869 0.000012591 -0.000017685 9 1 0.000020760 0.000025349 0.000004310 10 1 0.000000915 0.000003851 0.000014976 11 1 -0.000012084 -0.000008057 0.000016144 12 35 -0.000027913 -0.000016147 -0.000000009 13 1 -0.000011608 -0.000018953 -0.000016982 14 35 0.000000422 -0.000001114 -0.000001489 15 1 0.000006515 -0.000003685 -0.000011897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033098 RMS 0.000014332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021139 RMS 0.000006170 Search for a local minimum. Step number 11 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -5.29D-07 DEPred=-4.08D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.51D-02 DXMaxT set to 2.06D-01 ITU= 0 1 -1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00194 0.01478 0.01662 0.01903 0.02115 Eigenvalues --- 0.02141 0.02225 0.02289 0.02583 0.03066 Eigenvalues --- 0.04421 0.07031 0.11567 0.13357 0.14436 Eigenvalues --- 0.15482 0.15991 0.16028 0.16270 0.16987 Eigenvalues --- 0.18756 0.21880 0.22619 0.23432 0.24799 Eigenvalues --- 0.26685 0.32161 0.33232 0.34424 0.35268 Eigenvalues --- 0.35479 0.35739 0.37772 0.41217 0.45038 Eigenvalues --- 0.45241 0.50734 0.53922 0.65259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.43464151D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.25607 -0.22502 0.16940 -0.18115 0.01977 RFO-DIIS coefs: -0.03906 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031941 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80959 0.00001 -0.00000 0.00003 0.00002 2.80961 R2 2.85169 0.00001 0.00002 -0.00001 0.00001 2.85170 R3 3.79885 0.00000 0.00011 -0.00002 0.00009 3.79893 R4 2.06372 -0.00000 -0.00001 -0.00001 -0.00002 2.06370 R5 2.54228 0.00000 -0.00000 0.00001 0.00000 2.54228 R6 2.04671 0.00000 -0.00001 0.00001 -0.00000 2.04671 R7 2.73478 -0.00001 -0.00004 -0.00000 -0.00004 2.73473 R8 3.58839 0.00000 0.00005 -0.00003 0.00002 3.58841 R9 2.57438 0.00001 0.00002 0.00001 0.00003 2.57440 R10 2.04960 0.00000 -0.00000 0.00000 -0.00000 2.04960 R11 2.69483 -0.00002 0.00000 -0.00005 -0.00005 2.69478 R12 2.04864 -0.00000 0.00000 -0.00001 -0.00001 2.04862 R13 2.47361 0.00002 -0.00003 0.00006 0.00003 2.47363 R14 1.92026 0.00000 -0.00001 0.00002 0.00001 1.92027 R15 1.92032 0.00000 -0.00000 0.00001 0.00001 1.92033 A1 2.02744 -0.00000 0.00002 -0.00003 -0.00002 2.02742 A2 1.86849 -0.00001 -0.00027 0.00005 -0.00023 1.86826 A3 1.93970 -0.00000 0.00012 -0.00001 0.00011 1.93981 A4 1.86786 0.00000 -0.00008 -0.00006 -0.00014 1.86772 A5 1.93351 0.00001 0.00015 0.00004 0.00019 1.93370 A6 1.81109 0.00000 0.00005 0.00002 0.00007 1.81116 A7 2.10689 -0.00000 -0.00000 0.00000 -0.00000 2.10689 A8 2.03695 -0.00000 -0.00002 0.00001 -0.00001 2.03694 A9 2.13933 0.00000 0.00002 -0.00001 0.00002 2.13935 A10 2.11531 0.00000 0.00001 -0.00000 0.00000 2.11531 A11 2.11717 -0.00000 -0.00006 0.00002 -0.00004 2.11713 A12 2.05071 0.00000 0.00005 -0.00002 0.00003 2.05074 A13 2.13466 0.00000 -0.00001 0.00001 -0.00000 2.13466 A14 2.06508 -0.00000 0.00007 -0.00006 0.00001 2.06509 A15 2.08343 0.00000 -0.00007 0.00006 -0.00001 2.08342 A16 2.09262 0.00000 0.00002 -0.00002 0.00000 2.09262 A17 2.10760 0.00000 -0.00010 0.00010 0.00000 2.10761 A18 2.08296 -0.00000 0.00007 -0.00008 -0.00001 2.08295 A19 2.08802 0.00000 -0.00004 0.00005 0.00001 2.08803 A20 2.07651 0.00002 -0.00001 0.00006 0.00005 2.07656 A21 2.11851 -0.00002 0.00005 -0.00011 -0.00006 2.11845 A22 2.13165 0.00002 0.00007 0.00007 0.00015 2.13179 A23 2.11710 -0.00001 -0.00005 -0.00000 -0.00005 2.11705 A24 2.03268 -0.00001 -0.00003 -0.00007 -0.00010 2.03258 D1 0.03862 -0.00000 0.00034 0.00005 0.00039 0.03901 D2 -3.09839 -0.00000 0.00026 -0.00003 0.00022 -3.09817 D3 -2.04641 0.00000 0.00064 0.00011 0.00075 -2.04566 D4 1.09977 0.00000 0.00056 0.00003 0.00058 1.10035 D5 2.27022 0.00000 0.00067 0.00007 0.00074 2.27096 D6 -0.86679 0.00000 0.00059 -0.00002 0.00057 -0.86621 D7 -0.05828 0.00000 -0.00032 0.00006 -0.00026 -0.05854 D8 3.06516 0.00000 -0.00011 -0.00005 -0.00017 3.06499 D9 2.02709 -0.00001 -0.00072 0.00006 -0.00067 2.02642 D10 -1.13267 -0.00000 -0.00052 -0.00006 -0.00057 -1.13324 D11 -2.29292 0.00000 -0.00064 0.00007 -0.00057 -2.29349 D12 0.83051 0.00000 -0.00043 -0.00005 -0.00048 0.83003 D13 0.00178 -0.00000 -0.00019 -0.00009 -0.00028 0.00150 D14 -3.14129 -0.00000 -0.00016 -0.00013 -0.00030 -3.14158 D15 3.13851 -0.00000 -0.00010 -0.00000 -0.00010 3.13841 D16 -0.00455 -0.00000 -0.00008 -0.00004 -0.00012 -0.00467 D17 -0.02607 0.00000 -0.00000 0.00002 0.00002 -0.02605 D18 3.11971 0.00000 0.00012 0.00013 0.00024 3.11995 D19 3.11694 0.00000 -0.00002 0.00006 0.00003 3.11697 D20 -0.02047 0.00001 0.00009 0.00017 0.00026 -0.02021 D21 0.00493 0.00000 0.00001 0.00010 0.00011 0.00504 D22 -3.13522 0.00000 0.00019 0.00008 0.00026 -3.13496 D23 -3.14089 -0.00000 -0.00010 -0.00001 -0.00011 -3.14100 D24 0.00215 -0.00000 0.00007 -0.00004 0.00003 0.00218 D25 0.03768 -0.00000 0.00016 -0.00013 0.00002 0.03770 D26 -3.08530 -0.00001 -0.00006 -0.00002 -0.00008 -3.08538 D27 -3.10533 -0.00001 -0.00001 -0.00011 -0.00012 -3.10546 D28 0.05487 -0.00001 -0.00023 0.00001 -0.00022 0.05465 D29 0.06122 -0.00000 -0.00038 0.00009 -0.00029 0.06093 D30 3.13687 -0.00001 -0.00045 0.00004 -0.00041 3.13646 D31 -3.09886 0.00000 -0.00017 -0.00002 -0.00019 -3.09905 D32 -0.02322 -0.00000 -0.00024 -0.00007 -0.00031 -0.02353 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001214 0.001800 YES RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-3.778392D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4868 -DE/DX = 0.0 ! ! R2 R(1,6) 1.509 -DE/DX = 0.0 ! ! R3 R(1,14) 2.0103 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0921 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3453 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0831 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4472 -DE/DX = 0.0 ! ! R8 R(3,12) 1.8989 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3623 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0846 -DE/DX = 0.0 ! ! R11 R(5,6) 1.426 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0841 -DE/DX = 0.0 ! ! R13 R(6,7) 1.309 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0162 -DE/DX = 0.0 ! ! R15 R(7,9) 1.0162 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1637 -DE/DX = 0.0 ! ! A2 A(2,1,14) 107.0564 -DE/DX = 0.0 ! ! A3 A(2,1,15) 111.1366 -DE/DX = 0.0 ! ! A4 A(6,1,14) 107.0206 -DE/DX = 0.0 ! ! A5 A(6,1,15) 110.7819 -DE/DX = 0.0 ! ! A6 A(14,1,15) 103.768 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.7158 -DE/DX = 0.0 ! ! A8 A(1,2,13) 116.7088 -DE/DX = 0.0 ! ! A9 A(3,2,13) 122.5748 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.1981 -DE/DX = 0.0 ! ! A11 A(2,3,12) 121.3049 -DE/DX = 0.0 ! ! A12 A(4,3,12) 117.4969 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.3072 -DE/DX = 0.0 ! ! A14 A(3,4,11) 118.3206 -DE/DX = 0.0 ! ! A15 A(5,4,11) 119.3718 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8982 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.7569 -DE/DX = 0.0 ! ! A18 A(6,5,10) 119.3449 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.6349 -DE/DX = 0.0 ! ! A20 A(1,6,7) 118.9751 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.3816 -DE/DX = 0.0 ! ! A22 A(6,7,8) 122.1344 -DE/DX = 0.0 ! ! A23 A(6,7,9) 121.3012 -DE/DX = 0.0 ! ! A24 A(8,7,9) 116.4638 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 2.2125 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -177.5249 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -117.2506 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 63.012 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 130.0742 -DE/DX = 0.0 ! ! D6 D(15,1,2,13) -49.6632 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -3.3389 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 175.6205 -DE/DX = 0.0 ! ! D9 D(14,1,6,5) 116.1436 -DE/DX = 0.0 ! ! D10 D(14,1,6,7) -64.897 -DE/DX = 0.0 ! ! D11 D(15,1,6,5) -131.3748 -DE/DX = 0.0 ! ! D12 D(15,1,6,7) 47.5846 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.1018 -DE/DX = 0.0 ! ! D14 D(1,2,3,12) -179.9824 -DE/DX = 0.0 ! ! D15 D(13,2,3,4) 179.8234 -DE/DX = 0.0 ! ! D16 D(13,2,3,12) -0.2608 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -1.4937 -DE/DX = 0.0 ! ! D18 D(2,3,4,11) 178.746 -DE/DX = 0.0 ! ! D19 D(12,3,4,5) 178.5874 -DE/DX = 0.0 ! ! D20 D(12,3,4,11) -1.1729 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.2825 -DE/DX = 0.0 ! ! D22 D(3,4,5,10) -179.6348 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -179.9596 -DE/DX = 0.0 ! ! D24 D(11,4,5,10) 0.1231 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 2.159 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -176.7747 -DE/DX = 0.0 ! ! D27 D(10,5,6,1) -177.9226 -DE/DX = 0.0 ! ! D28 D(10,5,6,7) 3.1437 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) 3.5078 -DE/DX = 0.0 ! ! D30 D(1,6,7,9) 179.7293 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -177.5516 -DE/DX = 0.0 ! ! D32 D(5,6,7,9) -1.3301 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009799 0.021529 -0.003656 2 6 0 -0.006958 -0.053593 1.481212 3 6 0 1.149373 -0.028158 2.168329 4 6 0 2.422991 0.074865 1.488905 5 6 0 2.522192 0.120947 0.131002 6 6 0 1.343234 0.073389 -0.669868 7 7 0 1.407583 0.052855 -1.977101 8 1 0 0.574795 0.055758 -2.559362 9 1 0 2.299601 0.090322 -2.462431 10 1 0 3.490081 0.192317 -0.352063 11 1 0 3.325163 0.112280 2.089775 12 35 0 1.172522 -0.123578 4.064683 13 1 0 -0.971987 -0.132932 1.966461 14 35 0 -0.978524 1.709599 -0.506792 15 1 0 -0.624902 -0.770075 -0.436825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486770 0.000000 3 C 2.462451 1.345317 0.000000 4 C 2.854654 2.433354 1.447181 0.000000 5 C 2.537517 2.872304 2.461212 1.362301 0.000000 6 C 1.509048 2.542890 2.846622 2.413748 1.426043 7 N 2.429905 3.737939 4.154253 3.611749 2.385599 8 H 2.621937 4.083703 4.763217 4.450243 3.321846 9 H 3.373964 4.570913 4.772944 3.953293 2.603148 10 H 3.521323 3.956090 3.446723 2.131112 1.084092 11 H 3.938611 3.391296 2.181732 1.084600 2.116986 12 Br 4.239142 2.840844 1.898895 2.870137 4.165963 13 H 2.197960 1.083071 2.133518 3.434693 3.955079 14 Br 2.010262 2.829301 3.834581 4.269129 3.896871 15 H 1.092073 2.138707 3.238104 3.702974 3.319722 6 7 8 9 10 6 C 0.000000 7 N 1.308976 0.000000 8 H 2.039852 1.016156 0.000000 9 H 2.031799 1.016191 1.727873 0.000000 10 H 2.173499 2.645183 3.659195 2.425139 0.000000 11 H 3.397821 4.496679 5.402055 4.666352 2.448710 12 Br 4.741721 6.048928 6.653376 6.627162 4.997851 13 H 3.514691 4.609615 4.786566 5.510737 5.038987 14 Br 2.845054 3.255782 3.059580 4.146406 4.721707 15 H 2.153904 2.679676 2.574187 3.660066 4.226875 11 12 13 14 15 11 H 0.000000 12 Br 2.930828 0.000000 13 H 4.305907 3.000257 0.000000 14 Br 5.274022 5.374562 3.084144 0.000000 15 H 4.771297 4.890017 2.510419 2.505738 0.000000 Stoichiometry C6H6Br2N(1+) Framework group C1[X(C6H6Br2N)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.123182 0.106285 0.780102 2 6 0 -0.262753 -0.425821 0.699266 3 6 0 -1.236792 0.282280 0.099501 4 6 0 -0.969326 1.578325 -0.486216 5 6 0 0.261787 2.159527 -0.436939 6 6 0 1.341768 1.483703 0.203765 7 7 0 2.520070 2.041238 0.322831 8 1 0 3.307306 1.556418 0.744475 9 1 0 2.707430 2.965578 -0.055502 10 1 0 0.432707 3.134453 -0.879162 11 1 0 -1.784480 2.099640 -0.976229 12 35 0 -3.012543 -0.380967 -0.012796 13 1 0 -0.438539 -1.396163 1.147126 14 35 0 2.300519 -1.156227 -0.249992 15 1 0 1.508739 0.047400 1.800152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4526853 0.3751364 0.3097918 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.94327-482.93807 -61.90504 -61.89976 -56.42623 Alpha occ. eigenvalues -- -56.42170 -56.42154 -56.42126 -56.41687 -56.41686 Alpha occ. eigenvalues -- -14.44551 -10.33996 -10.30879 -10.28920 -10.27266 Alpha occ. eigenvalues -- -10.25691 -10.25042 -8.61586 -8.61124 -6.57099 Alpha occ. eigenvalues -- -6.56570 -6.55627 -6.55590 -6.55230 -6.55179 Alpha occ. eigenvalues -- -2.68626 -2.68232 -2.68200 -2.68132 -2.67756 Alpha occ. eigenvalues -- -2.67717 -2.67028 -2.67028 -2.66647 -2.66647 Alpha occ. eigenvalues -- -1.02393 -0.91667 -0.85137 -0.83057 -0.77275 Alpha occ. eigenvalues -- -0.75371 -0.68625 -0.66251 -0.59921 -0.59491 Alpha occ. eigenvalues -- -0.52888 -0.50434 -0.49999 -0.48907 -0.46748 Alpha occ. eigenvalues -- -0.42117 -0.40795 -0.40447 -0.39291 -0.32171 Alpha occ. eigenvalues -- -0.31603 -0.31321 -0.30960 -0.27175 Alpha virt. eigenvalues -- -0.15054 -0.04504 -0.03866 -0.01745 0.05183 Alpha virt. eigenvalues -- 0.06224 0.08078 0.10375 0.13354 0.14362 Alpha virt. eigenvalues -- 0.14912 0.16229 0.19542 0.22650 0.23803 Alpha virt. eigenvalues -- 0.26763 0.27838 0.30750 0.35655 0.37608 Alpha virt. eigenvalues -- 0.40332 0.41127 0.41570 0.42848 0.43616 Alpha virt. eigenvalues -- 0.43824 0.44370 0.44576 0.45486 0.46363 Alpha virt. eigenvalues -- 0.47104 0.47877 0.49145 0.49995 0.51480 Alpha virt. eigenvalues -- 0.53831 0.55030 0.55352 0.56782 0.57724 Alpha virt. eigenvalues -- 0.60587 0.63682 0.64350 0.69857 0.70106 Alpha virt. eigenvalues -- 0.72333 0.76177 0.76390 0.78575 0.79872 Alpha virt. eigenvalues -- 0.81824 0.82370 0.84022 0.84904 0.85623 Alpha virt. eigenvalues -- 0.88262 0.91185 0.95100 0.95410 0.97829 Alpha virt. eigenvalues -- 1.01369 1.08656 1.11939 1.17406 1.19789 Alpha virt. eigenvalues -- 1.21669 1.28919 1.32738 1.34463 1.39098 Alpha virt. eigenvalues -- 1.42368 1.44466 1.50434 1.51982 1.53687 Alpha virt. eigenvalues -- 1.58870 1.62334 1.65671 1.67642 1.76973 Alpha virt. eigenvalues -- 1.77717 1.84915 1.85860 1.90736 1.91606 Alpha virt. eigenvalues -- 1.94026 1.97697 2.03638 2.08090 2.12747 Alpha virt. eigenvalues -- 2.16414 2.16715 2.18818 2.25571 2.28528 Alpha virt. eigenvalues -- 2.39010 2.41113 2.51061 2.53407 2.54236 Alpha virt. eigenvalues -- 2.59257 2.64018 2.68383 2.78385 2.80175 Alpha virt. eigenvalues -- 3.03728 3.20441 3.77769 4.00926 4.05677 Alpha virt. eigenvalues -- 4.12661 4.28605 4.32242 4.62556 8.57975 Alpha virt. eigenvalues -- 8.60100 72.77208 73.22842 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.243614 0.306810 -0.014473 -0.037403 -0.034239 0.313786 2 C 0.306810 5.054084 0.588805 -0.027106 -0.035876 -0.016605 3 C -0.014473 0.588805 4.736572 0.422582 -0.037523 -0.022920 4 C -0.037403 -0.027106 0.422582 4.916669 0.541601 0.004608 5 C -0.034239 -0.035876 -0.037523 0.541601 4.936168 0.468245 6 C 0.313786 -0.016605 -0.022920 0.004608 0.468245 4.568791 7 N -0.065845 0.004884 0.000383 0.004260 -0.056542 0.386004 8 H -0.005502 0.000265 -0.000033 -0.000082 0.003581 -0.024007 9 H 0.003819 -0.000088 0.000015 0.000083 -0.004092 -0.021117 10 H 0.004303 -0.000237 0.003866 -0.027674 0.365660 -0.041028 11 H 0.000024 0.005564 -0.038061 0.359512 -0.031834 0.004125 12 Br 0.005065 -0.065066 0.279909 -0.054016 0.005851 -0.000062 13 H -0.038334 0.364076 -0.027540 0.004385 0.000167 0.003179 14 Br 0.247430 -0.048418 0.000695 -0.001513 0.005478 -0.040845 15 H 0.360094 -0.029295 0.001004 -0.000020 0.002827 -0.030827 7 8 9 10 11 12 1 C -0.065845 -0.005502 0.003819 0.004303 0.000024 0.005065 2 C 0.004884 0.000265 -0.000088 -0.000237 0.005564 -0.065066 3 C 0.000383 -0.000033 0.000015 0.003866 -0.038061 0.279909 4 C 0.004260 -0.000082 0.000083 -0.027674 0.359512 -0.054016 5 C -0.056542 0.003581 -0.004092 0.365660 -0.031834 0.005851 6 C 0.386004 -0.024007 -0.021117 -0.041028 0.004125 -0.000062 7 N 6.811849 0.309837 0.310428 -0.005616 -0.000107 0.000001 8 H 0.309837 0.299563 -0.016355 -0.000116 0.000002 -0.000000 9 H 0.310428 -0.016355 0.295485 0.003904 -0.000009 -0.000000 10 H -0.005616 -0.000116 0.003904 0.477788 -0.005099 -0.000091 11 H -0.000107 0.000002 -0.000009 -0.005099 0.475477 -0.001853 12 Br 0.000001 -0.000000 -0.000000 -0.000091 -0.001853 34.894205 13 H -0.000070 -0.000002 0.000002 0.000008 -0.000103 -0.002872 14 Br -0.013385 0.007552 -0.000095 -0.000074 -0.000005 -0.000098 15 H -0.005081 0.001274 -0.000118 -0.000085 0.000008 -0.000075 13 14 15 1 C -0.038334 0.247430 0.360094 2 C 0.364076 -0.048418 -0.029295 3 C -0.027540 0.000695 0.001004 4 C 0.004385 -0.001513 -0.000020 5 C 0.000167 0.005478 0.002827 6 C 0.003179 -0.040845 -0.030827 7 N -0.000070 -0.013385 -0.005081 8 H -0.000002 0.007552 0.001274 9 H 0.000002 -0.000095 -0.000118 10 H 0.000008 -0.000074 -0.000085 11 H -0.000103 -0.000005 0.000008 12 Br -0.002872 -0.000098 -0.000075 13 H 0.467901 0.000256 -0.002479 14 Br 0.000256 34.897361 -0.033653 15 H -0.002479 -0.033653 0.443378 Mulliken charges: 1 1 C -0.289147 2 C -0.101795 3 C 0.106719 4 C -0.105885 5 C -0.129474 6 C 0.448675 7 N -0.681000 8 H 0.424023 9 H 0.428139 10 H 0.224493 11 H 0.232360 12 Br -0.060899 13 H 0.231426 14 Br -0.020686 15 H 0.293050 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003902 2 C 0.129631 3 C 0.106719 4 C 0.126475 5 C 0.095019 6 C 0.448675 7 N 0.171163 12 Br -0.060899 14 Br -0.020686 Electronic spatial extent (au): = 2952.1791 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.8282 Y= 8.1570 Z= 1.8172 Tot= 10.7918 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.9252 YY= -51.2148 ZZ= -70.8950 XY= 14.1715 XZ= 5.6447 YZ= -3.1299 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4198 YY= 6.1302 ZZ= -13.5500 XY= 14.1715 XZ= 5.6447 YZ= -3.1299 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 45.5525 YYY= 19.4591 ZZZ= -0.9868 XYY= 34.1961 XXY= 30.4007 XXZ= 5.1131 XZZ= 2.8352 YZZ= -12.5871 YYZ= -12.4411 XYZ= 8.4105 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1752.1194 YYYY= -550.7703 ZZZZ= -150.1271 XXXY= 117.0342 XXXZ= 28.2640 YYYX= 74.9975 YYYZ= -23.6918 ZZZX= -1.0398 ZZZY= 6.6990 XXYY= -328.9009 XXZZ= -356.2373 YYZZ= -141.2992 XXYZ= 19.3345 YYXZ= -6.6012 ZZXY= -10.8321 N-N= 9.278189733560D+02 E-N=-1.476742168464D+04 KE= 5.395916222878D+03 B after Tr= -0.011008 -0.171945 -0.039494 Rot= 0.999491 0.015083 0.001141 -0.028091 Ang= 3.66 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 N,6,B6,1,A5,2,D4,0 H,7,B7,6,A6,1,D5,0 H,7,B8,6,A7,1,D6,0 H,5,B9,6,A8,1,D7,0 H,4,B10,3,A9,2,D8,0 Br,3,B11,4,A10,5,D9,0 H,2,B12,3,A11,4,D10,0 Br,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.48676991 B2=1.34531684 B3=1.44718122 B4=1.36230138 B5=1.50904763 B6=1.30897604 B7=1.01615615 B8=1.01619125 B9=1.08409157 B10=1.08460045 B11=1.8988947 B12=1.08307114 B13=2.01026223 B14=1.0920734 A1=120.715846 A2=121.19812809 A3=122.30717356 A4=116.16369782 A5=118.97508584 A6=122.13435291 A7=121.30115322 A8=119.34489263 A9=118.32056469 A10=117.49694894 A11=122.57478886 A12=107.05639051 A13=111.13656197 D1=0.10177353 D2=-1.49368678 D3=2.21253253 D4=175.6205079 D5=3.50784364 D6=179.72928351 D7=-177.92258202 D8=178.74599239 D9=178.58743221 D10=179.8233998 D11=-117.25055501 D12=130.07420809 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C6H6Br2N1(1+)\BESSELMAN\14-J an-2021\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Co nnectivity\\C6H6NBr2(+1) ortho arenium from para-bromoaniline in water \\1,1\C,-0.0097986647,0.0215286033,-0.0036561062\C,-0.0069579592,-0.05 35928917,1.4812120538\C,1.1493730026,-0.0281580977,2.1683286201\C,2.42 29911701,0.0748654726,1.4889050554\C,2.5221918601,0.1209474433,0.13100 19983\C,1.3432336165,0.0733891671,-0.6698684466\N,1.4075834025,0.05285 54782,-1.977100537\H,0.5747950134,0.0557584752,-2.5593619868\H,2.29960 08184,0.0903219768,-2.4624311908\H,3.4900808059,0.1923166085,-0.352063 1743\H,3.3251626546,0.1122795222,2.0897751987\Br,1.1725215352,-0.12357 83581,4.0646830694\H,-0.9719873327,-0.1329319633,1.9664611695\Br,-0.97 85239418,1.7095985177,-0.5067918254\H,-0.6249024757,-0.770075025,-0.43 68250181\\Version=ES64L-G16RevC.01\State=1-A\HF=-5430.2226934\RMSD=6.3 19e-09\RMSF=1.433e-05\Dipole=1.5906681,-1.1702561,-3.7586085\Quadrupol e=-0.7131666,-12.4498678,13.1630344,-0.3630798,-5.7369608,3.5989076\PG =C01 [X(C6H6Br2N1)]\\@ The archive entry for this job was punched. DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 57 minutes 5.6 seconds. Elapsed time: 0 days 0 hours 4 minutes 52.0 seconds. File lengths (MBytes): RWF= 104 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 14 08:40:44 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-13362/556799/Gau-5334.chk" ---------------------------------------------------------- C6H6NBr2(+1) ortho arenium from para-bromoaniline in water ---------------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0097986647,0.0215286033,-0.0036561062 C,0,-0.0069579592,-0.0535928917,1.4812120538 C,0,1.1493730026,-0.0281580977,2.1683286201 C,0,2.4229911701,0.0748654726,1.4889050554 C,0,2.5221918601,0.1209474433,0.1310019983 C,0,1.3432336165,0.0733891671,-0.6698684466 N,0,1.4075834025,0.0528554782,-1.977100537 H,0,0.5747950134,0.0557584752,-2.5593619868 H,0,2.2996008184,0.0903219768,-2.4624311908 H,0,3.4900808059,0.1923166085,-0.3520631743 H,0,3.3251626546,0.1122795222,2.0897751987 Br,0,1.1725215352,-0.1235783581,4.0646830694 H,0,-0.9719873327,-0.1329319633,1.9664611695 Br,0,-0.9785239418,1.7095985177,-0.5067918254 H,0,-0.6249024757,-0.770075025,-0.4368250181 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4868 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.509 calculate D2E/DX2 analytically ! ! R3 R(1,14) 2.0103 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0921 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3453 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.0831 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4472 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.8989 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3623 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0846 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.426 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0841 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.309 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0162 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.0162 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.1637 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 107.0564 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 111.1366 calculate D2E/DX2 analytically ! ! A4 A(6,1,14) 107.0206 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 110.7819 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 103.768 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.7158 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 116.7088 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 122.5748 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.1981 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 121.3049 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 117.4969 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 122.3072 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 118.3206 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 119.3718 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.8982 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.7569 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 119.3449 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.6349 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 118.9751 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 121.3816 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 122.1344 calculate D2E/DX2 analytically ! ! A23 A(6,7,9) 121.3012 calculate D2E/DX2 analytically ! ! A24 A(8,7,9) 116.4638 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 2.2125 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) -177.5249 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -117.2506 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,13) 63.012 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 130.0742 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,13) -49.6632 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -3.3389 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 175.6205 calculate D2E/DX2 analytically ! ! D9 D(14,1,6,5) 116.1436 calculate D2E/DX2 analytically ! ! D10 D(14,1,6,7) -64.897 calculate D2E/DX2 analytically ! ! D11 D(15,1,6,5) -131.3748 calculate D2E/DX2 analytically ! ! D12 D(15,1,6,7) 47.5846 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.1018 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,12) -179.9824 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,4) 179.8234 calculate D2E/DX2 analytically ! ! D16 D(13,2,3,12) -0.2608 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -1.4937 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,11) 178.746 calculate D2E/DX2 analytically ! ! D19 D(12,3,4,5) 178.5874 calculate D2E/DX2 analytically ! ! D20 D(12,3,4,11) -1.1729 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.2825 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,10) -179.6348 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -179.9596 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,10) 0.1231 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 2.159 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) -176.7747 calculate D2E/DX2 analytically ! ! D27 D(10,5,6,1) -177.9226 calculate D2E/DX2 analytically ! ! D28 D(10,5,6,7) 3.1437 calculate D2E/DX2 analytically ! ! D29 D(1,6,7,8) 3.5078 calculate D2E/DX2 analytically ! ! D30 D(1,6,7,9) 179.7293 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) -177.5516 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,9) -1.3301 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 -0.009799 0.021529 -0.003656 2 6 0 -0.006958 -0.053593 1.481212 3 6 0 1.149373 -0.028158 2.168329 4 6 0 2.422991 0.074865 1.488905 5 6 0 2.522192 0.120947 0.131002 6 6 0 1.343234 0.073389 -0.669868 7 7 0 1.407583 0.052855 -1.977101 8 1 0 0.574795 0.055758 -2.559362 9 1 0 2.299601 0.090322 -2.462431 10 1 0 3.490081 0.192317 -0.352063 11 1 0 3.325163 0.112280 2.089775 12 35 0 1.172522 -0.123578 4.064683 13 1 0 -0.971987 -0.132932 1.966461 14 35 0 -0.978524 1.709599 -0.506792 15 1 0 -0.624902 -0.770075 -0.436825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486770 0.000000 3 C 2.462451 1.345317 0.000000 4 C 2.854654 2.433354 1.447181 0.000000 5 C 2.537517 2.872304 2.461212 1.362301 0.000000 6 C 1.509048 2.542890 2.846622 2.413748 1.426043 7 N 2.429905 3.737939 4.154253 3.611749 2.385599 8 H 2.621937 4.083703 4.763217 4.450243 3.321846 9 H 3.373964 4.570913 4.772944 3.953293 2.603148 10 H 3.521323 3.956090 3.446723 2.131112 1.084092 11 H 3.938611 3.391296 2.181732 1.084600 2.116986 12 Br 4.239142 2.840844 1.898895 2.870137 4.165963 13 H 2.197960 1.083071 2.133518 3.434693 3.955079 14 Br 2.010262 2.829301 3.834581 4.269129 3.896871 15 H 1.092073 2.138707 3.238104 3.702974 3.319722 6 7 8 9 10 6 C 0.000000 7 N 1.308976 0.000000 8 H 2.039852 1.016156 0.000000 9 H 2.031799 1.016191 1.727873 0.000000 10 H 2.173499 2.645183 3.659195 2.425139 0.000000 11 H 3.397821 4.496679 5.402055 4.666352 2.448710 12 Br 4.741721 6.048928 6.653376 6.627162 4.997851 13 H 3.514691 4.609615 4.786566 5.510737 5.038987 14 Br 2.845054 3.255782 3.059580 4.146406 4.721707 15 H 2.153904 2.679676 2.574187 3.660066 4.226875 11 12 13 14 15 11 H 0.000000 12 Br 2.930828 0.000000 13 H 4.305907 3.000257 0.000000 14 Br 5.274022 5.374562 3.084144 0.000000 15 H 4.771297 4.890017 2.510419 2.505738 0.000000 Stoichiometry C6H6Br2N(1+) Framework group C1[X(C6H6Br2N)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.123182 0.106285 0.780102 2 6 0 -0.262753 -0.425821 0.699266 3 6 0 -1.236792 0.282280 0.099501 4 6 0 -0.969326 1.578325 -0.486216 5 6 0 0.261787 2.159527 -0.436939 6 6 0 1.341768 1.483703 0.203765 7 7 0 2.520070 2.041238 0.322831 8 1 0 3.307306 1.556418 0.744475 9 1 0 2.707430 2.965578 -0.055502 10 1 0 0.432707 3.134453 -0.879162 11 1 0 -1.784480 2.099640 -0.976229 12 35 0 -3.012543 -0.380967 -0.012796 13 1 0 -0.438539 -1.396163 1.147126 14 35 0 2.300519 -1.156227 -0.249992 15 1 0 1.508739 0.047400 1.800152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4526853 0.3751364 0.3097918 Standard basis: 6-31G(d) (6D, 7F) There are 177 symmetry adapted cartesian basis functions of A symmetry. There are 177 symmetry adapted basis functions of A symmetry. 177 basis functions, 386 primitive gaussians, 177 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 927.8189733560 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 15. 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 1.123182 0.106285 0.780102 2 C 2 1.9255 1.100 -0.262753 -0.425821 0.699266 3 C 3 1.9255 1.100 -1.236792 0.282280 0.099501 4 C 4 1.9255 1.100 -0.969326 1.578325 -0.486216 5 C 5 1.9255 1.100 0.261787 2.159527 -0.436939 6 C 6 1.9255 1.100 1.341768 1.483703 0.203765 7 N 7 1.8300 1.100 2.520070 2.041238 0.322831 8 H 8 1.4430 1.100 3.307306 1.556418 0.744475 9 H 9 1.4430 1.100 2.707430 2.965578 -0.055502 10 H 10 1.4430 1.100 0.432707 3.134453 -0.879162 11 H 11 1.4430 1.100 -1.784480 2.099640 -0.976229 12 Br 12 2.0945 1.100 -3.012543 -0.380967 -0.012796 13 H 13 1.4430 1.100 -0.438539 -1.396163 1.147126 14 Br 14 2.0945 1.100 2.300519 -1.156227 -0.249992 15 H 15 1.4430 1.100 1.508739 0.047400 1.800152 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 6.59D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-13362/556799/Gau-5334.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. 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= 7124043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1536. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 478 3. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1539. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 883 637. Error on total polarization charges = 0.00806 SCF Done: E(RB3LYP) = -5430.22269338 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0064 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 177 NBasis= 177 NAE= 59 NBE= 59 NFC= 0 NFV= 0 NROrb= 177 NOA= 59 NOB= 59 NVA= 118 NVB= 118 **** Warning!!: The largest alpha MO coefficient is 0.19642861D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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=111111111111111 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 canonical form, NReq=136127622. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.45D-14 2.08D-09 XBig12= 2.08D+02 7.74D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.45D-14 2.08D-09 XBig12= 1.68D+01 6.72D-01. 45 vectors produced by pass 2 Test12= 1.45D-14 2.08D-09 XBig12= 3.65D-01 1.01D-01. 45 vectors produced by pass 3 Test12= 1.45D-14 2.08D-09 XBig12= 2.25D-03 8.33D-03. 45 vectors produced by pass 4 Test12= 1.45D-14 2.08D-09 XBig12= 3.63D-06 2.58D-04. 40 vectors produced by pass 5 Test12= 1.45D-14 2.08D-09 XBig12= 3.93D-09 7.65D-06. 5 vectors produced by pass 6 Test12= 1.45D-14 2.08D-09 XBig12= 4.07D-12 2.32D-07. 2 vectors produced by pass 7 Test12= 1.45D-14 2.08D-09 XBig12= 3.85D-15 7.73D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 272 with 48 vectors. Isotropic polarizability for W= 0.000000 138.14 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.94327-482.93807 -61.90504 -61.89976 -56.42623 Alpha occ. eigenvalues -- -56.42170 -56.42154 -56.42126 -56.41687 -56.41686 Alpha occ. eigenvalues -- -14.44551 -10.33996 -10.30879 -10.28920 -10.27266 Alpha occ. eigenvalues -- -10.25691 -10.25042 -8.61586 -8.61124 -6.57099 Alpha occ. eigenvalues -- -6.56570 -6.55627 -6.55590 -6.55230 -6.55179 Alpha occ. eigenvalues -- -2.68626 -2.68232 -2.68200 -2.68132 -2.67756 Alpha occ. eigenvalues -- -2.67717 -2.67028 -2.67028 -2.66647 -2.66647 Alpha occ. eigenvalues -- -1.02393 -0.91667 -0.85137 -0.83057 -0.77275 Alpha occ. eigenvalues -- -0.75371 -0.68625 -0.66251 -0.59921 -0.59491 Alpha occ. eigenvalues -- -0.52888 -0.50434 -0.49999 -0.48907 -0.46748 Alpha occ. eigenvalues -- -0.42117 -0.40795 -0.40447 -0.39291 -0.32171 Alpha occ. eigenvalues -- -0.31603 -0.31321 -0.30960 -0.27175 Alpha virt. eigenvalues -- -0.15054 -0.04504 -0.03866 -0.01745 0.05183 Alpha virt. eigenvalues -- 0.06224 0.08078 0.10375 0.13354 0.14362 Alpha virt. eigenvalues -- 0.14912 0.16229 0.19542 0.22650 0.23803 Alpha virt. eigenvalues -- 0.26763 0.27838 0.30750 0.35655 0.37608 Alpha virt. eigenvalues -- 0.40332 0.41127 0.41570 0.42848 0.43616 Alpha virt. eigenvalues -- 0.43824 0.44370 0.44576 0.45486 0.46363 Alpha virt. eigenvalues -- 0.47104 0.47877 0.49145 0.49995 0.51480 Alpha virt. eigenvalues -- 0.53831 0.55030 0.55352 0.56782 0.57724 Alpha virt. eigenvalues -- 0.60587 0.63682 0.64350 0.69857 0.70106 Alpha virt. eigenvalues -- 0.72333 0.76177 0.76390 0.78575 0.79872 Alpha virt. eigenvalues -- 0.81824 0.82370 0.84022 0.84904 0.85623 Alpha virt. eigenvalues -- 0.88262 0.91185 0.95100 0.95410 0.97829 Alpha virt. eigenvalues -- 1.01369 1.08656 1.11939 1.17406 1.19789 Alpha virt. eigenvalues -- 1.21669 1.28919 1.32738 1.34463 1.39098 Alpha virt. eigenvalues -- 1.42368 1.44466 1.50434 1.51982 1.53687 Alpha virt. eigenvalues -- 1.58870 1.62334 1.65671 1.67642 1.76973 Alpha virt. eigenvalues -- 1.77717 1.84915 1.85860 1.90736 1.91606 Alpha virt. eigenvalues -- 1.94026 1.97697 2.03638 2.08090 2.12747 Alpha virt. eigenvalues -- 2.16414 2.16715 2.18818 2.25571 2.28528 Alpha virt. eigenvalues -- 2.39010 2.41113 2.51061 2.53407 2.54236 Alpha virt. eigenvalues -- 2.59257 2.64018 2.68383 2.78385 2.80175 Alpha virt. eigenvalues -- 3.03728 3.20441 3.77770 4.00926 4.05677 Alpha virt. eigenvalues -- 4.12661 4.28605 4.32242 4.62556 8.57975 Alpha virt. eigenvalues -- 8.60100 72.77208 73.22842 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.243613 0.306810 -0.014473 -0.037403 -0.034239 0.313786 2 C 0.306810 5.054084 0.588805 -0.027106 -0.035876 -0.016605 3 C -0.014473 0.588805 4.736573 0.422582 -0.037523 -0.022920 4 C -0.037403 -0.027106 0.422582 4.916669 0.541601 0.004608 5 C -0.034239 -0.035876 -0.037523 0.541601 4.936169 0.468245 6 C 0.313786 -0.016605 -0.022920 0.004608 0.468245 4.568791 7 N -0.065845 0.004884 0.000383 0.004260 -0.056542 0.386004 8 H -0.005502 0.000265 -0.000033 -0.000082 0.003581 -0.024007 9 H 0.003819 -0.000088 0.000015 0.000083 -0.004092 -0.021117 10 H 0.004303 -0.000237 0.003866 -0.027674 0.365660 -0.041028 11 H 0.000024 0.005564 -0.038061 0.359512 -0.031834 0.004125 12 Br 0.005065 -0.065066 0.279909 -0.054016 0.005851 -0.000062 13 H -0.038334 0.364076 -0.027540 0.004385 0.000167 0.003179 14 Br 0.247430 -0.048418 0.000695 -0.001513 0.005478 -0.040845 15 H 0.360094 -0.029295 0.001004 -0.000020 0.002827 -0.030827 7 8 9 10 11 12 1 C -0.065845 -0.005502 0.003819 0.004303 0.000024 0.005065 2 C 0.004884 0.000265 -0.000088 -0.000237 0.005564 -0.065066 3 C 0.000383 -0.000033 0.000015 0.003866 -0.038061 0.279909 4 C 0.004260 -0.000082 0.000083 -0.027674 0.359512 -0.054016 5 C -0.056542 0.003581 -0.004092 0.365660 -0.031834 0.005851 6 C 0.386004 -0.024007 -0.021117 -0.041028 0.004125 -0.000062 7 N 6.811848 0.309837 0.310428 -0.005616 -0.000107 0.000001 8 H 0.309837 0.299564 -0.016355 -0.000116 0.000002 -0.000000 9 H 0.310428 -0.016355 0.295485 0.003904 -0.000009 -0.000000 10 H -0.005616 -0.000116 0.003904 0.477787 -0.005099 -0.000091 11 H -0.000107 0.000002 -0.000009 -0.005099 0.475477 -0.001853 12 Br 0.000001 -0.000000 -0.000000 -0.000091 -0.001853 34.894206 13 H -0.000070 -0.000002 0.000002 0.000008 -0.000103 -0.002872 14 Br -0.013385 0.007552 -0.000095 -0.000074 -0.000005 -0.000098 15 H -0.005081 0.001274 -0.000118 -0.000085 0.000008 -0.000075 13 14 15 1 C -0.038334 0.247430 0.360094 2 C 0.364076 -0.048418 -0.029295 3 C -0.027540 0.000695 0.001004 4 C 0.004385 -0.001513 -0.000020 5 C 0.000167 0.005478 0.002827 6 C 0.003179 -0.040845 -0.030827 7 N -0.000070 -0.013385 -0.005081 8 H -0.000002 0.007552 0.001274 9 H 0.000002 -0.000095 -0.000118 10 H 0.000008 -0.000074 -0.000085 11 H -0.000103 -0.000005 0.000008 12 Br -0.002872 -0.000098 -0.000075 13 H 0.467901 0.000256 -0.002479 14 Br 0.000256 34.897361 -0.033653 15 H -0.002479 -0.033653 0.443378 Mulliken charges: 1 1 C -0.289146 2 C -0.101794 3 C 0.106719 4 C -0.105885 5 C -0.129474 6 C 0.448675 7 N -0.680999 8 H 0.424023 9 H 0.428139 10 H 0.224493 11 H 0.232360 12 Br -0.060899 13 H 0.231426 14 Br -0.020687 15 H 0.293050 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003903 2 C 0.129631 3 C 0.106719 4 C 0.126475 5 C 0.095018 6 C 0.448675 7 N 0.171164 12 Br -0.060899 14 Br -0.020687 APT charges: 1 1 C 0.253762 2 C -0.167764 3 C 0.321317 4 C 0.442732 5 C -0.489305 6 C 0.965837 7 N -0.910679 8 H 0.356889 9 H 0.373743 10 H 0.077458 11 H 0.107344 12 Br -0.260480 13 H 0.112393 14 Br -0.250470 15 H 0.067221 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.320983 2 C -0.055370 3 C 0.321317 4 C 0.550077 5 C -0.411847 6 C 0.965837 7 N -0.180047 12 Br -0.260480 14 Br -0.250470 Electronic spatial extent (au): = 2952.1792 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.8282 Y= 8.1570 Z= 1.8172 Tot= 10.7918 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.9252 YY= -51.2148 ZZ= -70.8950 XY= 14.1715 XZ= 5.6447 YZ= -3.1299 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4198 YY= 6.1302 ZZ= -13.5500 XY= 14.1715 XZ= 5.6447 YZ= -3.1299 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 45.5525 YYY= 19.4591 ZZZ= -0.9868 XYY= 34.1961 XXY= 30.4007 XXZ= 5.1131 XZZ= 2.8352 YZZ= -12.5871 YYZ= -12.4411 XYZ= 8.4105 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1752.1194 YYYY= -550.7704 ZZZZ= -150.1271 XXXY= 117.0343 XXXZ= 28.2640 YYYX= 74.9975 YYYZ= -23.6918 ZZZX= -1.0398 ZZZY= 6.6990 XXYY= -328.9009 XXZZ= -356.2373 YYZZ= -141.2992 XXYZ= 19.3345 YYXZ= -6.6012 ZZXY= -10.8321 N-N= 9.278189733560D+02 E-N=-1.476742167985D+04 KE= 5.395916220938D+03 Exact polarizability: 201.194 8.210 137.224 11.636 -11.275 76.001 Approx polarizability: 240.467 8.394 170.415 15.959 -12.435 100.208 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.1250 -10.9426 -0.0168 -0.0151 -0.0143 12.1677 Low frequencies --- 51.5848 76.0872 162.5553 Diagonal vibrational polarizability: 42.6747257 26.0634676 42.0569795 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 51.0426 75.8642 162.5215 Red. masses -- 6.7742 6.9986 6.5025 Frc consts -- 0.0104 0.0237 0.1012 IR Inten -- 3.1856 2.1404 11.5538 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.15 -0.04 -0.09 -0.03 -0.03 -0.07 0.16 2 6 -0.02 -0.09 -0.22 -0.03 -0.10 -0.09 -0.04 -0.07 0.21 3 6 -0.07 0.01 -0.03 -0.01 -0.09 -0.11 -0.01 -0.09 0.11 4 6 -0.12 0.11 0.18 0.04 -0.16 -0.24 0.05 -0.14 0.04 5 6 -0.11 0.10 0.16 0.04 -0.15 -0.19 0.05 -0.15 0.02 6 6 -0.05 -0.02 -0.07 -0.04 -0.07 0.03 0.04 -0.14 0.04 7 7 -0.01 -0.08 -0.20 -0.11 0.03 0.28 0.12 -0.27 -0.19 8 1 0.05 -0.16 -0.40 -0.16 0.10 0.45 0.11 -0.32 -0.22 9 1 -0.04 -0.04 -0.12 -0.11 0.05 0.32 0.21 -0.37 -0.38 10 1 -0.15 0.16 0.29 0.07 -0.19 -0.26 0.08 -0.19 -0.08 11 1 -0.16 0.20 0.34 0.08 -0.21 -0.36 0.07 -0.16 -0.03 12 35 -0.09 0.03 0.00 -0.09 0.07 0.07 -0.06 0.02 -0.04 13 1 0.01 -0.16 -0.36 -0.06 -0.08 -0.05 -0.06 -0.02 0.29 14 35 0.16 -0.03 0.06 0.12 0.03 -0.02 0.02 0.14 -0.01 15 1 -0.15 -0.02 -0.10 -0.08 -0.13 -0.02 0.03 -0.07 0.14 4 5 6 A A A Frequencies -- 211.8961 264.6818 285.5439 Red. masses -- 5.7503 6.5905 6.4846 Frc consts -- 0.1521 0.2720 0.3115 IR Inten -- 3.8810 2.3493 5.4655 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 0.06 0.00 0.05 -0.02 -0.12 -0.10 -0.03 2 6 0.07 -0.02 0.26 -0.08 0.19 0.11 -0.07 -0.10 -0.06 3 6 0.02 -0.09 0.24 -0.12 0.25 0.22 -0.04 0.07 0.14 4 6 -0.07 -0.13 0.14 -0.00 0.21 0.13 -0.15 0.09 0.15 5 6 -0.11 -0.08 -0.02 0.15 -0.04 -0.22 -0.07 -0.11 -0.23 6 6 -0.05 0.02 -0.01 0.10 -0.01 -0.09 -0.15 -0.15 -0.13 7 7 -0.14 0.23 -0.06 0.09 -0.02 0.13 -0.18 -0.15 0.05 8 1 -0.05 0.41 -0.03 -0.02 -0.02 0.33 -0.27 -0.14 0.23 9 1 -0.33 0.25 -0.10 0.21 -0.04 0.13 -0.10 -0.17 0.05 10 1 -0.18 -0.10 -0.08 0.23 -0.13 -0.39 0.02 -0.17 -0.31 11 1 -0.14 -0.21 0.18 0.01 0.34 0.24 -0.25 0.15 0.38 12 35 -0.01 0.07 -0.07 -0.09 -0.08 -0.02 0.15 0.04 -0.00 13 1 0.14 -0.01 0.32 -0.09 0.17 0.05 -0.10 -0.18 -0.25 14 35 0.05 -0.07 -0.03 0.06 -0.02 -0.03 -0.01 0.04 0.02 15 1 0.25 0.06 0.00 0.07 0.04 -0.04 -0.13 -0.02 -0.03 7 8 9 A A A Frequencies -- 312.2960 407.0707 490.2989 Red. masses -- 4.8383 2.6861 2.2957 Frc consts -- 0.2780 0.2623 0.3252 IR Inten -- 7.0029 3.0293 33.2542 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.01 -0.07 -0.03 -0.11 0.12 0.00 -0.01 -0.08 2 6 0.16 -0.17 -0.20 -0.08 0.00 -0.07 0.01 -0.05 -0.08 3 6 0.05 -0.12 0.04 -0.04 0.10 -0.03 -0.07 0.10 0.25 4 6 0.05 -0.05 0.20 0.03 0.08 -0.02 0.02 -0.07 -0.07 5 6 0.11 -0.12 -0.10 0.10 -0.10 0.04 -0.02 0.02 0.03 6 6 0.15 -0.01 -0.10 0.03 -0.11 0.13 -0.02 0.07 0.08 7 7 0.09 0.12 0.02 -0.06 0.13 -0.11 0.03 0.00 -0.01 8 1 0.10 0.25 0.14 0.15 0.47 -0.13 0.11 -0.17 -0.36 9 1 0.00 0.15 0.03 -0.42 0.12 -0.32 -0.00 0.08 0.18 10 1 0.02 -0.12 -0.14 0.28 -0.16 -0.01 0.03 -0.14 -0.29 11 1 -0.01 0.06 0.44 0.12 0.16 -0.07 0.14 -0.31 -0.52 12 35 -0.05 0.00 -0.01 0.01 -0.01 0.01 0.01 -0.00 -0.01 13 1 0.33 -0.30 -0.42 -0.18 -0.03 -0.18 0.11 -0.19 -0.35 14 35 -0.07 0.05 0.04 0.00 0.00 -0.01 -0.01 0.00 0.01 15 1 -0.01 0.07 -0.01 -0.11 -0.23 0.15 -0.06 -0.05 -0.05 10 11 12 A A A Frequencies -- 527.9763 596.8662 619.9383 Red. masses -- 3.0418 6.5745 6.2929 Frc consts -- 0.4996 1.3800 1.4249 IR Inten -- 1.2938 65.1345 4.6168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.15 0.24 0.28 -0.11 0.10 -0.24 -0.03 -0.05 2 6 0.07 -0.04 -0.11 0.28 -0.01 0.01 -0.14 -0.30 0.12 3 6 0.02 -0.02 -0.03 0.29 0.11 0.05 0.10 -0.05 0.07 4 6 -0.06 0.02 0.04 0.05 0.18 -0.10 0.31 0.03 0.06 5 6 -0.04 0.01 -0.10 0.02 0.15 -0.05 0.17 0.32 -0.10 6 6 -0.07 0.14 0.15 -0.16 -0.12 0.00 -0.08 0.10 -0.03 7 7 0.03 -0.03 -0.01 -0.23 -0.14 -0.02 -0.07 0.05 -0.04 8 1 -0.10 -0.08 0.17 -0.21 -0.16 -0.09 -0.10 0.16 0.13 9 1 0.33 -0.29 -0.50 -0.29 -0.07 0.12 -0.03 -0.07 -0.32 10 1 -0.02 -0.09 -0.33 0.30 0.13 0.00 0.12 0.34 -0.08 11 1 -0.08 -0.03 0.03 -0.02 0.02 -0.15 0.21 -0.09 0.10 12 35 -0.01 0.00 0.00 -0.06 -0.02 -0.01 -0.01 -0.01 0.00 13 1 0.14 -0.15 -0.32 0.19 -0.08 -0.19 -0.15 -0.28 0.17 14 35 0.02 -0.03 -0.02 -0.02 0.01 0.01 0.01 -0.01 -0.00 15 1 -0.06 0.01 0.24 0.36 0.06 0.07 -0.17 0.02 -0.08 13 14 15 A A A Frequencies -- 650.7439 659.0846 746.9096 Red. masses -- 1.2586 1.3263 3.2449 Frc consts -- 0.3140 0.3395 1.0666 IR Inten -- 95.5948 201.3569 15.8585 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.04 -0.04 0.05 0.09 0.08 -0.15 -0.19 2 6 0.01 0.00 -0.02 -0.01 -0.02 0.01 -0.01 0.01 0.06 3 6 -0.02 0.03 0.06 0.01 -0.02 -0.03 0.04 -0.05 -0.11 4 6 -0.00 -0.02 -0.04 0.00 0.01 0.02 -0.06 0.06 0.09 5 6 -0.02 0.01 0.04 0.00 0.01 -0.02 -0.01 -0.01 -0.09 6 6 -0.00 0.01 0.02 -0.00 0.01 -0.00 -0.06 0.14 0.25 7 7 0.03 -0.04 -0.07 0.03 -0.04 -0.09 0.05 -0.01 -0.06 8 1 -0.23 0.36 0.86 -0.03 0.06 0.14 0.00 -0.01 0.03 9 1 0.06 -0.06 -0.10 -0.23 0.39 0.84 0.05 0.06 0.12 10 1 -0.06 0.07 0.15 0.03 -0.04 -0.13 0.11 -0.24 -0.57 11 1 0.00 -0.03 -0.06 0.01 -0.01 -0.01 -0.07 0.01 0.05 12 35 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 13 1 0.01 0.00 -0.02 0.01 -0.06 -0.07 -0.12 0.16 0.34 14 35 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.01 15 1 0.01 -0.07 -0.04 -0.04 0.08 0.09 0.13 -0.39 -0.22 16 17 18 A A A Frequencies -- 793.2622 857.1136 901.7200 Red. masses -- 4.6898 1.5984 1.4054 Frc consts -- 1.7387 0.6919 0.6733 IR Inten -- 32.9261 48.6800 18.3652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.24 -0.16 -0.00 0.01 -0.01 -0.03 0.01 0.03 2 6 0.10 0.19 -0.07 0.02 -0.00 -0.04 0.06 -0.07 -0.13 3 6 -0.05 -0.04 -0.03 -0.01 0.03 0.07 0.03 0.03 0.06 4 6 0.19 -0.09 0.15 0.03 -0.05 -0.07 -0.02 0.01 -0.01 5 6 0.14 -0.11 0.09 0.04 -0.06 -0.12 -0.02 0.01 0.03 6 6 -0.12 -0.04 0.09 -0.04 0.06 0.11 0.02 -0.02 -0.02 7 7 -0.18 -0.11 -0.04 0.00 -0.01 -0.03 0.01 0.00 0.01 8 1 -0.17 0.00 0.04 0.04 -0.09 -0.17 0.04 0.03 -0.01 9 1 -0.32 -0.10 -0.07 -0.05 0.07 0.15 -0.03 0.02 0.02 10 1 0.26 -0.23 -0.11 -0.19 0.34 0.67 0.05 -0.09 -0.17 11 1 0.33 -0.00 0.01 -0.11 0.20 0.43 -0.04 -0.03 -0.02 12 35 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 0.35 0.25 0.14 -0.01 0.08 0.14 -0.16 0.40 0.81 14 35 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 1 -0.10 0.19 -0.16 -0.04 -0.09 0.00 -0.24 0.05 0.11 19 20 21 A A A Frequencies -- 959.7985 1030.0090 1035.0808 Red. masses -- 3.9305 1.9294 1.3956 Frc consts -- 2.1334 1.2060 0.8810 IR Inten -- 28.3362 1.7853 2.1655 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.17 0.15 -0.07 -0.06 0.01 -0.02 -0.01 -0.00 2 6 -0.07 0.12 -0.13 0.06 0.13 -0.02 0.00 0.02 0.01 3 6 -0.19 -0.01 -0.03 -0.00 -0.04 0.01 0.02 0.03 0.02 4 6 0.17 -0.16 0.12 -0.00 -0.06 0.04 0.04 -0.08 -0.12 5 6 0.01 0.11 -0.03 -0.05 0.14 -0.09 -0.03 0.04 0.08 6 6 -0.04 0.07 -0.08 0.04 -0.07 0.02 0.00 0.00 -0.00 7 7 -0.08 0.03 -0.03 0.05 -0.06 0.05 0.00 0.00 0.00 8 1 -0.30 -0.29 0.01 0.40 0.39 -0.06 0.00 -0.01 -0.01 9 1 0.29 0.01 0.12 -0.47 -0.04 -0.14 0.01 0.00 0.00 10 1 -0.28 0.09 -0.18 -0.20 0.18 -0.09 0.08 -0.23 -0.45 11 1 0.23 -0.10 0.09 -0.16 -0.30 0.03 -0.21 0.32 0.73 12 35 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 1 -0.38 0.25 0.04 0.18 0.08 -0.10 0.01 -0.04 -0.12 14 35 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 15 1 0.03 -0.11 0.23 -0.19 -0.27 0.04 -0.03 -0.05 -0.00 22 23 24 A A A Frequencies -- 1043.3560 1116.9594 1130.2883 Red. masses -- 3.4355 1.4728 1.2350 Frc consts -- 2.2035 1.0826 0.9296 IR Inten -- 31.2634 18.5248 2.9350 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.07 -0.02 0.11 0.04 -0.04 -0.01 0.09 0.03 2 6 0.03 0.09 0.01 -0.08 -0.04 0.00 -0.03 -0.05 -0.05 3 6 0.30 0.20 -0.05 0.03 0.06 -0.03 0.01 0.05 -0.01 4 6 0.04 -0.10 0.11 0.01 -0.04 0.02 0.02 -0.03 0.02 5 6 -0.05 -0.13 0.02 -0.02 -0.01 -0.01 -0.02 -0.00 0.01 6 6 -0.01 0.04 -0.04 -0.01 0.01 0.05 0.01 -0.01 -0.02 7 7 0.00 0.05 -0.02 0.02 -0.06 0.03 0.00 -0.03 0.02 8 1 -0.16 -0.17 0.03 0.21 0.22 -0.01 0.10 0.09 -0.03 9 1 0.27 0.04 0.08 -0.30 -0.05 -0.11 -0.17 -0.01 -0.02 10 1 -0.42 -0.05 0.08 -0.19 -0.01 -0.06 -0.16 -0.01 -0.05 11 1 0.01 -0.37 -0.07 -0.02 -0.06 0.06 0.03 -0.03 0.01 12 35 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 -0.36 0.06 -0.24 -0.37 -0.03 -0.08 -0.26 0.04 0.05 14 35 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 15 1 -0.31 -0.19 0.04 -0.12 0.73 0.11 0.78 -0.35 -0.32 25 26 27 A A A Frequencies -- 1216.7668 1329.8962 1346.9865 Red. masses -- 1.1237 1.5747 1.4147 Frc consts -- 0.9802 1.6409 1.5123 IR Inten -- 45.0691 68.3516 3.4795 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 0.09 0.06 -0.00 -0.10 -0.11 0.02 2 6 -0.03 0.02 -0.02 -0.12 -0.06 0.01 0.02 0.03 -0.03 3 6 0.00 0.00 -0.00 -0.01 0.11 -0.06 -0.02 0.03 -0.02 4 6 -0.04 -0.04 0.01 0.03 0.01 0.00 0.02 0.01 -0.00 5 6 0.04 0.03 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 6 6 -0.01 -0.02 0.01 0.04 -0.04 0.02 -0.01 -0.06 0.06 7 7 0.00 0.02 -0.01 -0.03 -0.00 -0.01 0.02 0.04 -0.02 8 1 -0.05 -0.05 0.01 -0.09 -0.08 -0.00 -0.05 -0.04 0.02 9 1 0.10 0.02 0.03 0.00 -0.01 0.01 0.19 0.03 0.03 10 1 0.63 0.01 0.16 -0.26 0.00 -0.07 -0.19 0.02 -0.06 11 1 -0.44 -0.53 0.15 -0.24 -0.34 0.10 -0.12 -0.15 0.05 12 35 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 -0.21 0.04 -0.06 0.72 -0.11 0.24 0.35 0.03 0.10 14 35 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 15 1 0.07 0.03 -0.03 -0.16 -0.25 0.08 0.50 0.66 -0.16 28 29 30 A A A Frequencies -- 1408.6738 1469.3190 1565.0043 Red. masses -- 2.0973 2.7448 2.6319 Frc consts -- 2.4520 3.4914 3.7979 IR Inten -- 38.6481 150.8593 296.1161 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 0.04 -0.03 -0.08 0.03 -0.04 -0.05 0.02 2 6 -0.00 -0.02 0.01 0.07 0.00 0.02 -0.09 0.05 -0.06 3 6 -0.01 0.12 -0.06 -0.06 -0.03 0.00 0.08 -0.05 0.05 4 6 -0.02 -0.09 0.04 -0.02 0.11 -0.06 0.01 0.00 0.00 5 6 -0.03 -0.04 0.01 0.21 -0.09 0.10 -0.11 -0.01 -0.03 6 6 -0.12 0.15 -0.11 -0.00 0.21 -0.10 0.27 0.13 0.03 7 7 0.06 -0.04 0.04 -0.04 -0.07 0.02 -0.09 -0.05 -0.01 8 1 0.26 0.24 -0.02 0.01 0.01 0.00 -0.36 -0.41 0.08 9 1 -0.18 -0.02 -0.05 -0.41 -0.05 -0.10 -0.55 -0.02 -0.16 10 1 0.58 -0.07 0.20 -0.45 -0.08 -0.09 0.32 -0.02 0.11 11 1 0.21 0.18 -0.03 -0.48 -0.44 0.09 0.08 0.08 -0.01 12 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 1 0.49 -0.05 0.16 -0.10 0.00 -0.03 0.16 0.05 0.02 14 35 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 15 1 0.09 0.04 0.01 0.02 -0.01 0.02 0.15 0.18 -0.04 31 32 33 A A A Frequencies -- 1591.5952 1676.5976 1710.7699 Red. masses -- 4.5694 3.9684 1.9700 Frc consts -- 6.8199 6.5724 3.3971 IR Inten -- 107.2562 55.6675 414.0762 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.02 -0.04 0.01 -0.02 0.03 0.01 0.01 2 6 -0.13 0.09 -0.08 0.25 -0.11 0.12 -0.07 0.03 -0.04 3 6 0.07 -0.17 0.10 -0.22 0.13 -0.12 0.06 -0.05 0.04 4 6 0.28 0.24 -0.04 0.19 0.08 0.01 -0.01 0.01 -0.01 5 6 -0.24 -0.15 0.01 -0.21 -0.05 -0.04 0.04 0.00 0.01 6 6 -0.12 0.03 -0.05 0.03 -0.03 0.02 -0.16 -0.06 -0.02 7 7 0.05 -0.01 0.02 0.07 0.03 0.00 0.17 0.08 0.01 8 1 0.37 0.38 -0.07 -0.26 -0.40 0.12 -0.31 -0.56 0.18 9 1 0.31 -0.02 0.09 -0.42 0.07 -0.15 -0.62 0.13 -0.23 10 1 0.10 -0.20 0.13 0.18 -0.07 0.10 -0.08 0.01 -0.03 11 1 -0.19 -0.37 0.14 -0.09 -0.30 0.13 0.02 0.05 -0.02 12 35 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 0.10 0.10 -0.02 -0.31 -0.12 -0.03 0.08 0.04 0.00 14 35 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 0.04 -0.03 0.01 -0.12 -0.02 0.01 0.01 -0.03 0.01 34 35 36 A A A Frequencies -- 3138.4040 3233.9229 3245.1404 Red. masses -- 1.0854 1.0894 1.0969 Frc consts -- 6.2990 6.7125 6.8059 IR Inten -- 15.6118 0.7990 2.2786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.08 0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 -0.00 0.00 -0.00 -0.04 0.03 -0.02 -0.05 0.03 -0.03 5 6 0.00 -0.00 -0.00 -0.01 -0.06 0.03 0.01 0.05 -0.02 6 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 -0.00 -0.00 0.00 0.12 0.70 -0.32 -0.10 -0.55 0.25 11 1 0.00 -0.00 0.00 0.46 -0.30 0.28 0.59 -0.38 0.35 12 35 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 13 1 0.00 0.02 -0.01 0.00 0.01 -0.00 -0.01 -0.03 0.02 14 35 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 15 1 0.37 -0.07 0.92 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 37 38 39 A A A Frequencies -- 3254.0525 3532.6699 3638.4833 Red. masses -- 1.0935 1.0481 1.1063 Frc consts -- 6.8219 7.7062 8.6293 IR Inten -- 5.4235 400.7892 152.6813 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 -0.01 -0.08 0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 7 -0.00 0.00 -0.00 -0.05 -0.02 -0.00 0.03 -0.07 0.04 8 1 -0.00 0.00 -0.00 0.55 -0.35 0.30 -0.53 0.33 -0.29 9 1 -0.00 -0.00 0.00 0.12 0.63 -0.26 0.13 0.65 -0.27 10 1 -0.00 -0.03 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 0.02 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 35 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 13 1 0.16 0.89 -0.41 0.00 0.00 -0.00 0.00 0.00 -0.00 14 35 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 ------------------- - 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 7 and mass 14.00307 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 35 and mass 78.91834 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 35 and mass 78.91834 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 249.88670 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1242.348335 4810.893851 5825.657835 X 0.999625 0.026210 0.007912 Y -0.025998 0.999329 -0.025782 Z -0.008583 0.025567 0.999636 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06972 0.01800 0.01487 Rotational constants (GHZ): 1.45269 0.37514 0.30979 Zero-point vibrational energy 288830.0 (Joules/Mol) 69.03203 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 73.44 109.15 233.83 304.87 380.82 (Kelvin) 410.83 449.32 585.68 705.43 759.64 858.76 891.95 936.28 948.28 1074.64 1141.33 1233.20 1297.37 1380.94 1481.95 1489.25 1501.16 1607.06 1626.23 1750.66 1913.42 1938.01 2026.77 2114.02 2251.69 2289.95 2412.25 2461.42 4515.46 4652.89 4669.03 4681.86 5082.72 5234.97 Zero-point correction= 0.110010 (Hartree/Particle) Thermal correction to Energy= 0.118780 Thermal correction to Enthalpy= 0.119724 Thermal correction to Gibbs Free Energy= 0.073465 Sum of electronic and zero-point Energies= -5430.112684 Sum of electronic and thermal Energies= -5430.103913 Sum of electronic and thermal Enthalpies= -5430.102969 Sum of electronic and thermal Free Energies= -5430.149229 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 74.536 31.738 97.362 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.448 Rotational 0.889 2.981 31.921 Vibrational 72.758 25.776 22.993 Vibration 1 0.595 1.977 4.777 Vibration 2 0.599 1.965 3.995 Vibration 3 0.623 1.888 2.520 Vibration 4 0.643 1.823 2.027 Vibration 5 0.671 1.738 1.631 Vibration 6 0.683 1.701 1.500 Vibration 7 0.701 1.650 1.350 Vibration 8 0.772 1.455 0.937 Vibration 9 0.846 1.272 0.683 Vibration 10 0.883 1.188 0.592 Vibration 11 0.955 1.038 0.455 Vibration 12 0.980 0.990 0.417 Q Log10(Q) Ln(Q) Total Bot 0.161696D-33 -33.791302 -77.807348 Total V=0 0.644952D+17 16.809527 38.705367 Vib (Bot) 0.493034D-48 -48.307123 -111.231261 Vib (Bot) 1 0.404959D+01 0.607411 1.398616 Vib (Bot) 2 0.271633D+01 0.433982 0.999281 Vib (Bot) 3 0.124296D+01 0.094457 0.217494 Vib (Bot) 4 0.936612D+00 -0.028440 -0.065486 Vib (Bot) 5 0.732128D+00 -0.135413 -0.311800 Vib (Bot) 6 0.671333D+00 -0.173062 -0.398491 Vib (Bot) 7 0.604683D+00 -0.218472 -0.503051 Vib (Bot) 8 0.435573D+00 -0.360939 -0.831094 Vib (Bot) 9 0.338084D+00 -0.470975 -1.084460 Vib (Bot) 10 0.303479D+00 -0.517871 -1.192441 Vib (Bot) 11 0.250978D+00 -0.600364 -1.382388 Vib (Bot) 12 0.235911D+00 -0.627253 -1.444302 Vib (V=0) 0.196655D+03 2.293706 5.281453 Vib (V=0) 1 0.458034D+01 0.660898 1.521774 Vib (V=0) 2 0.326196D+01 0.513479 1.182329 Vib (V=0) 3 0.183976D+01 0.264760 0.609633 Vib (V=0) 4 0.156172D+01 0.193602 0.445786 Vib (V=0) 5 0.138657D+01 0.141943 0.326835 Vib (V=0) 6 0.133707D+01 0.126154 0.290481 Vib (V=0) 7 0.128463D+01 0.108777 0.250469 Vib (V=0) 8 0.116312D+01 0.065623 0.151103 Vib (V=0) 9 0.110357D+01 0.042801 0.098554 Vib (V=0) 10 0.108489D+01 0.035387 0.081481 Vib (V=0) 11 0.105946D+01 0.025083 0.057755 Vib (V=0) 12 0.105286D+01 0.022370 0.051510 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.155263D+09 8.191069 18.860632 Rotational 0.211229D+07 6.324753 14.563281 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004976 -0.000009953 -0.000023596 2 6 -0.000009682 -0.000007559 0.000001860 3 6 0.000002312 -0.000010933 -0.000005645 4 6 -0.000021474 0.000012074 0.000023085 5 6 -0.000005115 0.000006299 -0.000014252 6 6 0.000021029 0.000005543 0.000032977 7 7 0.000016913 0.000010704 -0.000001924 8 1 0.000023907 0.000012590 -0.000017661 9 1 0.000020750 0.000025346 0.000004327 10 1 0.000000928 0.000003851 0.000014973 11 1 -0.000012077 -0.000008054 0.000016145 12 35 -0.000027908 -0.000016147 0.000000022 13 1 -0.000011599 -0.000018949 -0.000016968 14 35 0.000000449 -0.000001150 -0.000001467 15 1 0.000006545 -0.000003661 -0.000011876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032977 RMS 0.000014323 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021062 RMS 0.000006166 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 --- 0.00151 0.01038 0.01229 0.01593 0.01803 Eigenvalues --- 0.01994 0.02127 0.02675 0.02782 0.03057 Eigenvalues --- 0.03518 0.05049 0.09779 0.11352 0.11680 Eigenvalues --- 0.11752 0.12576 0.12729 0.13254 0.14628 Eigenvalues --- 0.14913 0.17404 0.18196 0.20297 0.20998 Eigenvalues --- 0.23345 0.30054 0.30303 0.33298 0.35009 Eigenvalues --- 0.36879 0.37030 0.37253 0.37526 0.45804 Eigenvalues --- 0.45896 0.51825 0.56040 0.63155 Angle between quadratic step and forces= 69.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040897 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80959 0.00001 0.00000 0.00005 0.00005 2.80964 R2 2.85169 0.00001 0.00000 0.00002 0.00002 2.85171 R3 3.79885 0.00000 0.00000 -0.00003 -0.00003 3.79882 R4 2.06372 -0.00000 0.00000 0.00001 0.00001 2.06373 R5 2.54228 0.00000 0.00000 0.00001 0.00001 2.54229 R6 2.04671 0.00000 0.00000 -0.00000 -0.00000 2.04671 R7 2.73478 -0.00001 0.00000 -0.00005 -0.00005 2.73473 R8 3.58839 0.00000 0.00000 0.00001 0.00001 3.58840 R9 2.57438 0.00001 0.00000 0.00003 0.00003 2.57441 R10 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R11 2.69483 -0.00002 0.00000 -0.00006 -0.00006 2.69477 R12 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R13 2.47361 0.00002 0.00000 0.00004 0.00004 2.47365 R14 1.92026 0.00000 0.00000 0.00001 0.00001 1.92027 R15 1.92032 0.00000 0.00000 0.00000 0.00000 1.92033 A1 2.02744 -0.00000 0.00000 -0.00003 -0.00003 2.02741 A2 1.86849 -0.00001 0.00000 -0.00010 -0.00010 1.86839 A3 1.93970 -0.00000 0.00000 -0.00003 -0.00003 1.93967 A4 1.86786 0.00000 0.00000 0.00006 0.00006 1.86793 A5 1.93351 0.00001 0.00000 0.00004 0.00004 1.93355 A6 1.81109 0.00000 0.00000 0.00006 0.00006 1.81115 A7 2.10689 -0.00000 0.00000 0.00001 0.00001 2.10690 A8 2.03695 -0.00000 0.00000 -0.00002 -0.00002 2.03693 A9 2.13933 0.00000 0.00000 0.00001 0.00001 2.13934 A10 2.11531 0.00000 0.00000 0.00000 0.00000 2.11531 A11 2.11717 -0.00000 0.00000 -0.00003 -0.00003 2.11714 A12 2.05071 0.00000 0.00000 0.00003 0.00003 2.05074 A13 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A14 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A15 2.08343 0.00000 0.00000 -0.00000 -0.00000 2.08343 A16 2.09262 0.00000 0.00000 0.00002 0.00002 2.09264 A17 2.10760 0.00000 0.00000 0.00001 0.00001 2.10762 A18 2.08296 -0.00000 0.00000 -0.00003 -0.00003 2.08293 A19 2.08802 0.00000 0.00000 0.00002 0.00002 2.08804 A20 2.07651 0.00002 0.00000 0.00008 0.00008 2.07659 A21 2.11851 -0.00002 0.00000 -0.00010 -0.00010 2.11841 A22 2.13165 0.00002 0.00000 0.00014 0.00014 2.13178 A23 2.11710 -0.00001 0.00000 -0.00007 -0.00007 2.11704 A24 2.03268 -0.00001 0.00000 -0.00008 -0.00008 2.03259 D1 0.03862 -0.00000 0.00000 -0.00014 -0.00014 0.03848 D2 -3.09839 -0.00000 0.00000 -0.00012 -0.00012 -3.09851 D3 -2.04641 0.00000 0.00000 -0.00013 -0.00013 -2.04654 D4 1.09977 0.00000 0.00000 -0.00011 -0.00011 1.09966 D5 2.27022 0.00000 0.00000 -0.00013 -0.00013 2.27009 D6 -0.86679 0.00000 0.00000 -0.00011 -0.00011 -0.86689 D7 -0.05828 0.00000 0.00000 0.00053 0.00053 -0.05774 D8 3.06516 0.00000 0.00000 0.00053 0.00053 3.06569 D9 2.02709 -0.00001 0.00000 0.00044 0.00044 2.02752 D10 -1.13267 -0.00000 0.00000 0.00044 0.00044 -1.13223 D11 -2.29292 0.00000 0.00000 0.00056 0.00056 -2.29237 D12 0.83051 0.00000 0.00000 0.00056 0.00056 0.83106 D13 0.00178 -0.00000 0.00000 -0.00025 -0.00025 0.00153 D14 -3.14129 -0.00000 0.00000 -0.00019 -0.00019 -3.14148 D15 3.13851 -0.00000 0.00000 -0.00027 -0.00027 3.13824 D16 -0.00455 -0.00000 0.00000 -0.00021 -0.00021 -0.00476 D17 -0.02607 0.00000 0.00000 0.00026 0.00026 -0.02581 D18 3.11971 0.00000 0.00000 0.00045 0.00045 3.12016 D19 3.11694 0.00000 0.00000 0.00020 0.00020 3.11714 D20 -0.02047 0.00001 0.00000 0.00039 0.00039 -0.02008 D21 0.00493 0.00000 0.00000 0.00016 0.00016 0.00509 D22 -3.13522 0.00000 0.00000 0.00018 0.00018 -3.13504 D23 -3.14089 -0.00000 0.00000 -0.00004 -0.00004 -3.14092 D24 0.00215 -0.00000 0.00000 -0.00002 -0.00002 0.00213 D25 0.03768 -0.00000 0.00000 -0.00055 -0.00055 0.03713 D26 -3.08530 -0.00001 0.00000 -0.00055 -0.00055 -3.08585 D27 -3.10533 -0.00001 0.00000 -0.00057 -0.00057 -3.10590 D28 0.05487 -0.00001 0.00000 -0.00057 -0.00057 0.05430 D29 0.06122 -0.00000 0.00000 0.00002 0.00002 0.06124 D30 3.13687 -0.00001 0.00000 -0.00025 -0.00025 3.13662 D31 -3.09886 0.00000 0.00000 0.00002 0.00002 -3.09884 D32 -0.02322 -0.00000 0.00000 -0.00025 -0.00025 -0.02346 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001579 0.001800 YES RMS Displacement 0.000409 0.001200 YES Predicted change in Energy=-1.812071D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4868 -DE/DX = 0.0 ! ! R2 R(1,6) 1.509 -DE/DX = 0.0 ! ! R3 R(1,14) 2.0103 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0921 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3453 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0831 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4472 -DE/DX = 0.0 ! ! R8 R(3,12) 1.8989 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3623 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0846 -DE/DX = 0.0 ! ! R11 R(5,6) 1.426 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0841 -DE/DX = 0.0 ! ! R13 R(6,7) 1.309 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0162 -DE/DX = 0.0 ! ! R15 R(7,9) 1.0162 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1637 -DE/DX = 0.0 ! ! A2 A(2,1,14) 107.0564 -DE/DX = 0.0 ! ! A3 A(2,1,15) 111.1366 -DE/DX = 0.0 ! ! A4 A(6,1,14) 107.0206 -DE/DX = 0.0 ! ! A5 A(6,1,15) 110.7819 -DE/DX = 0.0 ! ! A6 A(14,1,15) 103.768 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.7158 -DE/DX = 0.0 ! ! A8 A(1,2,13) 116.7088 -DE/DX = 0.0 ! ! A9 A(3,2,13) 122.5748 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.1981 -DE/DX = 0.0 ! ! A11 A(2,3,12) 121.3049 -DE/DX = 0.0 ! ! A12 A(4,3,12) 117.4969 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.3072 -DE/DX = 0.0 ! ! A14 A(3,4,11) 118.3206 -DE/DX = 0.0 ! ! A15 A(5,4,11) 119.3718 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8982 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.7569 -DE/DX = 0.0 ! ! A18 A(6,5,10) 119.3449 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.6349 -DE/DX = 0.0 ! ! A20 A(1,6,7) 118.9751 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.3816 -DE/DX = 0.0 ! ! A22 A(6,7,8) 122.1344 -DE/DX = 0.0 ! ! A23 A(6,7,9) 121.3012 -DE/DX = 0.0 ! ! A24 A(8,7,9) 116.4638 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 2.2125 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -177.5249 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -117.2506 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 63.012 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 130.0742 -DE/DX = 0.0 ! ! D6 D(15,1,2,13) -49.6632 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -3.3389 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 175.6205 -DE/DX = 0.0 ! ! D9 D(14,1,6,5) 116.1436 -DE/DX = 0.0 ! ! D10 D(14,1,6,7) -64.897 -DE/DX = 0.0 ! ! D11 D(15,1,6,5) -131.3748 -DE/DX = 0.0 ! ! D12 D(15,1,6,7) 47.5846 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.1018 -DE/DX = 0.0 ! ! D14 D(1,2,3,12) -179.9824 -DE/DX = 0.0 ! ! D15 D(13,2,3,4) 179.8234 -DE/DX = 0.0 ! ! D16 D(13,2,3,12) -0.2608 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -1.4937 -DE/DX = 0.0 ! ! D18 D(2,3,4,11) 178.746 -DE/DX = 0.0 ! ! D19 D(12,3,4,5) 178.5874 -DE/DX = 0.0 ! ! D20 D(12,3,4,11) -1.1729 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.2825 -DE/DX = 0.0 ! ! D22 D(3,4,5,10) -179.6348 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -179.9596 -DE/DX = 0.0 ! ! D24 D(11,4,5,10) 0.1231 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 2.159 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -176.7747 -DE/DX = 0.0 ! ! D27 D(10,5,6,1) -177.9226 -DE/DX = 0.0 ! ! D28 D(10,5,6,7) 3.1437 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) 3.5078 -DE/DX = 0.0 ! ! D30 D(1,6,7,9) 179.7293 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -177.5516 -DE/DX = 0.0 ! ! D32 D(5,6,7,9) -1.3301 -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 0.424581D+01 0.107918D+02 0.359975D+02 x 0.159067D+01 0.404307D+01 0.134862D+02 y -0.117026D+01 -0.297450D+01 -0.992186D+01 z -0.375861D+01 -0.955343D+01 -0.318668D+02 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 0.138140D+03 0.204702D+02 0.227762D+02 aniso 0.112901D+03 0.167302D+02 0.186148D+02 xx 0.138454D+03 0.205167D+02 0.228279D+02 yx -0.177259D+02 -0.262670D+01 -0.292260D+01 yy 0.781828D+02 0.115855D+02 0.128906D+02 zx 0.137287D+02 0.203438D+01 0.226355D+01 zy -0.130409D+02 -0.193247D+01 -0.215016D+01 zz 0.197783D+03 0.293084D+02 0.326100D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01749828 -0.03993384 -0.01203433 6 1.03094414 0.86941749 -2.45490826 6 3.54250119 1.06149202 -2.79896938 6 5.29975239 0.38893876 -0.81434324 6 4.51666624 -0.41217828 1.50350101 6 1.88270845 -0.62103785 2.03336288 7 1.06764545 -1.27134260 4.27646424 1 -0.80085644 -1.49368406 4.65941494 1 2.28809098 -1.68440978 5.70037759 1 5.87492678 -0.89340375 2.95968110 1 7.30695531 0.54067307 -1.20030212 35 4.91568364 2.21988101 -5.90526208 1 -0.32159367 1.36593853 -3.90856614 35 -1.89331291 -3.26316944 -0.73542599 1 -1.48194548 1.23374698 0.68944288 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.424581D+01 0.107918D+02 0.359975D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.424581D+01 0.107918D+02 0.359975D+02 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 0.138140D+03 0.204702D+02 0.227762D+02 aniso 0.112901D+03 0.167302D+02 0.186148D+02 xx 0.153789D+03 0.227891D+02 0.253563D+02 yx 0.328054D+02 0.486126D+01 0.540888D+01 yy 0.920707D+02 0.136435D+02 0.151804D+02 zx -0.219513D+02 -0.325285D+01 -0.361928D+01 zy -0.323187D+02 -0.478913D+01 -0.532863D+01 zz 0.168560D+03 0.249780D+02 0.277918D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C6H6Br2N1(1+)\BESSELMAN\14-J an-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq\\C6H6NBr2(+1) ortho arenium from para-bromoaniline in water\ \1,1\C,-0.0097986647,0.0215286033,-0.0036561062\C,-0.0069579592,-0.053 5928917,1.4812120538\C,1.1493730026,-0.0281580977,2.1683286201\C,2.422 9911701,0.0748654726,1.4889050554\C,2.5221918601,0.1209474433,0.131001 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"THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 24 minutes 34.5 seconds. Elapsed time: 0 days 0 hours 2 minutes 3.7 seconds. File lengths (MBytes): RWF= 119 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 14 08:42:47 2021.