Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/101735/Gau-349923.inp" -scrdir="/scratch/webmo-1704971/101735/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 349924. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. 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 6-Feb-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) SCRF=(PCM,Solven t=Water) Geom=Connectivity freq ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=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; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=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; 1/5=1,11=1,18=20,26=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; ------------ C6H6N2Br(-1) ------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 3 B6 2 A5 1 D4 0 H 2 B7 1 A6 3 D5 0 C 1 B8 2 A7 3 D6 0 N 9 B9 1 A8 2 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 C 1 B12 2 A11 3 D10 0 N 13 B13 1 A12 2 D11 0 Br 1 B14 2 A13 3 D12 0 Variables: B1 1.45221 B2 1.35613 B3 1.45749 B4 1.08264 B5 1.08294 B6 1.08325 B7 1.08634 B8 1.4243 B9 1.15912 B10 1.08762 B11 1.42549 B12 2.82025 B13 1.19709 B14 4.26056 A1 127.47445 A2 124.86881 A3 116.1085 A4 114.59656 A5 118.17969 A6 115.92294 A7 117.07769 A8 175.99715 A9 116.83926 A10 103.62926 A11 103.02452 A12 168.54035 A13 63.76705 D1 -3.56086 D2 18.93656 D3 151.54315 D4 177.92294 D5 174.47432 D6 162.74068 D7 116.93666 D8 26.03079 D9 -83.18841 D10 -83.59279 D11 -89.87412 D12 32.60253 Add virtual bond connecting atoms C13 and H12 Dist= 2.64D+00. Add virtual bond connecting atoms H12 and C1 Dist= 2.69D+00. Add virtual bond connecting atoms Br15 and C4 Dist= 4.01D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4522 estimate D2E/DX2 ! ! R2 R(1,9) 1.4243 estimate D2E/DX2 ! ! R3 R(1,11) 1.0876 estimate D2E/DX2 ! ! R4 R(1,12) 1.4255 estimate D2E/DX2 ! ! R5 R(2,3) 1.3561 estimate D2E/DX2 ! ! R6 R(2,8) 1.0863 estimate D2E/DX2 ! ! R7 R(3,4) 1.4575 estimate D2E/DX2 ! ! R8 R(3,7) 1.0833 estimate D2E/DX2 ! ! R9 R(4,5) 1.0826 estimate D2E/DX2 ! ! R10 R(4,6) 1.0829 estimate D2E/DX2 ! ! R11 R(4,15) 2.1245 estimate D2E/DX2 ! ! R12 R(9,10) 1.1591 estimate D2E/DX2 ! ! R13 R(12,13) 1.395 estimate D2E/DX2 ! ! R14 R(13,14) 1.1971 estimate D2E/DX2 ! ! A1 A(2,1,9) 117.0777 estimate D2E/DX2 ! ! A2 A(2,1,11) 116.8393 estimate D2E/DX2 ! ! A3 A(2,1,12) 103.6293 estimate D2E/DX2 ! ! A4 A(9,1,11) 111.8868 estimate D2E/DX2 ! ! A5 A(9,1,12) 104.2216 estimate D2E/DX2 ! ! A6 A(11,1,12) 100.3152 estimate D2E/DX2 ! ! A7 A(1,2,3) 127.4744 estimate D2E/DX2 ! ! A8 A(1,2,8) 115.9229 estimate D2E/DX2 ! ! A9 A(3,2,8) 116.3903 estimate D2E/DX2 ! ! A10 A(2,3,4) 124.8688 estimate D2E/DX2 ! ! A11 A(2,3,7) 118.1797 estimate D2E/DX2 ! ! A12 A(4,3,7) 116.9359 estimate D2E/DX2 ! ! A13 A(3,4,5) 116.1085 estimate D2E/DX2 ! ! A14 A(3,4,6) 114.5966 estimate D2E/DX2 ! ! A15 A(3,4,15) 112.3166 estimate D2E/DX2 ! ! A16 A(5,4,6) 111.6883 estimate D2E/DX2 ! ! A17 A(5,4,15) 100.5041 estimate D2E/DX2 ! ! A18 A(6,4,15) 99.4457 estimate D2E/DX2 ! ! A19 L(1,9,10,14,-1) 176.0171 estimate D2E/DX2 ! ! A20 L(1,12,13,6,-1) 179.8163 estimate D2E/DX2 ! ! A21 L(12,13,14,6,-1) 188.4832 estimate D2E/DX2 ! ! A22 L(1,9,10,14,-2) 179.5504 estimate D2E/DX2 ! ! A23 L(1,12,13,6,-2) 181.5147 estimate D2E/DX2 ! ! A24 L(12,13,14,6,-2) 188.9734 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 162.7407 estimate D2E/DX2 ! ! D2 D(9,1,2,8) -22.785 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 26.0308 estimate D2E/DX2 ! ! D4 D(11,1,2,8) -159.4949 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -83.1884 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 91.2859 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -3.5609 estimate D2E/DX2 ! ! D8 D(1,2,3,7) 177.9229 estimate D2E/DX2 ! ! D9 D(8,2,3,4) -178.0129 estimate D2E/DX2 ! ! D10 D(8,2,3,7) 3.4709 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 18.9366 estimate D2E/DX2 ! ! D12 D(2,3,4,6) 151.5432 estimate D2E/DX2 ! ! D13 D(2,3,4,15) -95.9372 estimate D2E/DX2 ! ! D14 D(7,3,4,5) -162.5305 estimate D2E/DX2 ! ! D15 D(7,3,4,6) -29.9239 estimate D2E/DX2 ! ! D16 D(7,3,4,15) 82.5957 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= 64 maximum allowed number of steps= 100. Search for a saddle point of order 1. 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 1.452206 3 6 0 1.076260 0.000000 2.277288 4 6 0 2.463687 -0.074271 1.837043 5 1 0 2.649613 0.183680 0.802153 6 1 0 3.173656 0.401788 2.501926 7 1 0 0.901682 0.034607 3.345820 8 1 0 -0.972491 0.094080 1.927111 9 6 0 -1.211078 -0.376266 -0.648339 10 7 0 -2.199736 -0.607892 -1.207316 11 1 0 0.872010 -0.425888 -0.491047 12 1 0 0.164309 1.375570 -0.335900 13 6 0 0.306626 2.730529 -0.635593 14 7 0 0.197846 3.893094 -0.899492 15 35 0 3.219545 -2.059186 1.883262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452206 0.000000 3 C 2.518804 1.356133 0.000000 4 C 3.074084 2.494668 1.457492 0.000000 5 H 2.774461 2.734366 2.164532 1.082637 0.000000 6 H 4.061177 3.366814 2.147316 1.082940 1.792044 7 H 3.465363 2.097618 1.083253 2.174425 3.089940 8 H 2.160635 1.086335 2.080590 3.441478 3.793836 9 C 1.424300 2.453686 3.732665 4.446596 4.162019 10 N 2.581856 3.504487 4.821218 5.594674 5.308553 11 H 1.087616 2.172099 2.808340 2.842018 2.281186 12 H 1.425489 2.261971 3.090728 3.480065 2.982030 13 C 2.820246 3.450901 4.066079 4.316682 3.747418 14 N 4.000552 4.552561 5.100953 5.325659 4.760936 15 Br 4.260562 3.845975 2.998195 2.124464 2.554225 6 7 8 9 10 6 H 0.000000 7 H 2.451295 0.000000 8 H 4.197098 2.351340 0.000000 9 C 5.454854 4.537166 2.628895 0.000000 10 N 6.606911 5.546408 3.438535 1.159116 0.000000 11 H 3.865295 3.864516 3.085456 2.089608 3.159397 12 H 4.249433 3.987100 2.838265 2.249052 3.206586 13 C 4.846331 4.844970 3.892872 3.457711 4.213523 14 N 5.710894 5.779791 4.877692 4.502842 5.109015 15 Br 2.537960 3.448991 4.712923 5.373234 6.405196 11 12 13 14 15 11 H 0.000000 12 H 1.941690 0.000000 13 C 3.209910 1.394986 0.000000 14 N 4.390323 2.580056 1.197094 0.000000 15 Br 3.716978 5.104576 6.145820 7.232152 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.525432 0.657785 -0.135312 2 6 0 0.862550 0.402858 1.131377 3 6 0 -0.224720 -0.377251 1.351309 4 6 0 -0.984166 -1.060388 0.311670 5 1 0 -0.480708 -1.191701 -0.637745 6 1 0 -1.472547 -1.971254 0.635036 7 1 0 -0.576557 -0.489047 2.369715 8 1 0 1.344009 0.819385 2.011620 9 6 0 2.396653 1.782904 -0.196244 10 7 0 3.166478 2.647089 -0.260302 11 1 0 0.919810 0.564831 -1.033917 12 1 0 2.390607 -0.464040 -0.293418 13 6 0 3.241486 -1.563002 -0.412894 14 7 0 4.127086 -2.368449 -0.414092 15 35 0 -2.688085 0.049255 -0.303713 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5010877 0.3997828 0.3428074 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 532.6183539923 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 1.525432 0.657785 -0.135312 2 C 2 1.9255 1.100 0.862550 0.402858 1.131377 3 C 3 1.9255 1.100 -0.224720 -0.377251 1.351309 4 C 4 1.9255 1.100 -0.984166 -1.060388 0.311670 5 H 5 1.4430 1.100 -0.480708 -1.191701 -0.637745 6 H 6 1.4430 1.100 -1.472547 -1.971254 0.635036 7 H 7 1.4430 1.100 -0.576557 -0.489047 2.369715 8 H 8 1.4430 1.100 1.344009 0.819385 2.011620 9 C 9 1.9255 1.100 2.396653 1.782904 -0.196244 10 N 10 1.8300 1.100 3.166478 2.647089 -0.260302 11 H 11 1.4430 1.100 0.919810 0.564831 -1.033917 12 H 12 1.4430 1.100 2.390607 -0.464040 -0.293418 13 C 13 1.9255 1.100 3.241486 -1.563002 -0.412894 14 N 14 1.8300 1.100 4.127086 -2.368449 -0.414092 15 Br 15 2.0945 1.100 -2.688085 0.049255 -0.303713 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 7.31D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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= 8326668. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1144 1058. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1314. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 881 291. Error on total polarization charges = 0.02651 SCF Done: E(RB3LYP) = -2916.06415578 A.U. after 14 cycles NFock= 14 Conv=0.92D-08 -V/T= 2.0015 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.79361 -62.44808 -56.26741 -56.26420 -56.26417 Alpha occ. eigenvalues -- -14.29749 -14.29353 -10.22664 -10.20586 -10.19258 Alpha occ. eigenvalues -- -10.17564 -10.17338 -10.16999 -8.66654 -6.49604 Alpha occ. eigenvalues -- -6.48583 -6.48571 -2.60647 -2.60365 -2.60357 Alpha occ. eigenvalues -- -2.59547 -2.59546 -0.90330 -0.86492 -0.82654 Alpha occ. eigenvalues -- -0.77737 -0.72845 -0.66433 -0.55762 -0.52445 Alpha occ. eigenvalues -- -0.49382 -0.46204 -0.44919 -0.39903 -0.38923 Alpha occ. eigenvalues -- -0.37652 -0.36937 -0.36764 -0.34235 -0.32805 Alpha occ. eigenvalues -- -0.31656 -0.31616 -0.29005 -0.27883 -0.27678 Alpha occ. eigenvalues -- -0.20893 Alpha virt. eigenvalues -- -0.05973 -0.00306 0.00982 0.01348 0.01842 Alpha virt. eigenvalues -- 0.02603 0.03014 0.03145 0.03725 0.04920 Alpha virt. eigenvalues -- 0.05003 0.05534 0.05629 0.06694 0.07413 Alpha virt. eigenvalues -- 0.07610 0.07852 0.08523 0.08609 0.09543 Alpha virt. eigenvalues -- 0.10778 0.11525 0.12191 0.13013 0.13647 Alpha virt. eigenvalues -- 0.14040 0.14899 0.15200 0.16581 0.17728 Alpha virt. eigenvalues -- 0.18307 0.19169 0.19620 0.20308 0.20836 Alpha virt. eigenvalues -- 0.21314 0.21755 0.22516 0.23642 0.24111 Alpha virt. eigenvalues -- 0.24478 0.24962 0.25716 0.26212 0.27085 Alpha virt. eigenvalues -- 0.28006 0.29043 0.29308 0.30615 0.32212 Alpha virt. eigenvalues -- 0.33563 0.34303 0.35415 0.37590 0.38537 Alpha virt. eigenvalues -- 0.38934 0.40644 0.42278 0.43523 0.45086 Alpha virt. eigenvalues -- 0.45985 0.48015 0.48588 0.49901 0.51808 Alpha virt. eigenvalues -- 0.53085 0.57243 0.57628 0.57920 0.58539 Alpha virt. eigenvalues -- 0.60365 0.61393 0.61908 0.63472 0.64159 Alpha virt. eigenvalues -- 0.64398 0.66400 0.66858 0.67185 0.67960 Alpha virt. eigenvalues -- 0.68755 0.70102 0.70608 0.70663 0.72217 Alpha virt. eigenvalues -- 0.72998 0.73334 0.74043 0.74906 0.77335 Alpha virt. eigenvalues -- 0.78221 0.79764 0.81056 0.82708 0.83238 Alpha virt. eigenvalues -- 0.85601 0.86568 0.87141 0.87548 0.88075 Alpha virt. eigenvalues -- 0.90263 0.91012 0.91653 0.93493 0.96031 Alpha virt. eigenvalues -- 0.98728 0.99744 1.01380 1.05836 1.07705 Alpha virt. eigenvalues -- 1.10284 1.12181 1.14474 1.16574 1.17679 Alpha virt. eigenvalues -- 1.18107 1.19274 1.20347 1.22521 1.26387 Alpha virt. eigenvalues -- 1.29175 1.29550 1.33544 1.34554 1.37264 Alpha virt. eigenvalues -- 1.39462 1.42029 1.45250 1.46817 1.48180 Alpha virt. eigenvalues -- 1.50777 1.54012 1.54188 1.61171 1.65831 Alpha virt. eigenvalues -- 1.67471 1.74260 1.79564 1.81502 1.85224 Alpha virt. eigenvalues -- 1.85941 1.86184 1.87469 1.88850 1.92468 Alpha virt. eigenvalues -- 1.93580 1.97524 1.98191 2.00423 2.01512 Alpha virt. eigenvalues -- 2.01961 2.03519 2.06333 2.12326 2.15659 Alpha virt. eigenvalues -- 2.18016 2.19905 2.21703 2.28294 2.30238 Alpha virt. eigenvalues -- 2.31639 2.35091 2.39328 2.46340 2.51379 Alpha virt. eigenvalues -- 2.57727 2.64117 2.70879 2.77672 2.79684 Alpha virt. eigenvalues -- 2.80934 2.83776 2.84469 2.86333 2.88878 Alpha virt. eigenvalues -- 2.89968 2.93791 2.95326 2.96415 3.03090 Alpha virt. eigenvalues -- 3.07867 3.14605 3.18954 3.21524 3.22638 Alpha virt. eigenvalues -- 3.26870 3.27928 3.29210 3.29659 3.30038 Alpha virt. eigenvalues -- 3.32035 3.33033 3.34053 3.35034 3.36078 Alpha virt. eigenvalues -- 3.38713 3.44117 3.45308 3.48570 3.49782 Alpha virt. eigenvalues -- 3.52713 3.54336 3.58078 3.61265 3.61471 Alpha virt. eigenvalues -- 3.66329 3.69508 3.72526 3.75797 3.76998 Alpha virt. eigenvalues -- 3.78028 3.81331 3.84056 3.88377 3.91284 Alpha virt. eigenvalues -- 3.96392 3.96902 4.05429 4.12258 4.15266 Alpha virt. eigenvalues -- 4.21699 4.27089 4.48366 4.51549 4.57054 Alpha virt. eigenvalues -- 4.74390 4.80760 4.80924 4.82528 4.83531 Alpha virt. eigenvalues -- 4.95036 5.06207 5.07488 5.15102 5.16865 Alpha virt. eigenvalues -- 5.54724 5.71355 6.22728 6.23134 6.27852 Alpha virt. eigenvalues -- 6.29181 6.36074 6.78847 7.58751 7.59681 Alpha virt. eigenvalues -- 7.72547 23.75897 23.90484 23.99532 24.01125 Alpha virt. eigenvalues -- 24.10275 24.21633 35.68985 35.85443 48.03255 Alpha virt. eigenvalues -- 289.79760 289.80671 289.960801020.84696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.371236 -0.127980 -0.163633 -0.175335 0.007109 -0.000759 2 C -0.127980 5.209472 0.300251 0.025721 -0.002560 0.008576 3 C -0.163633 0.300251 5.469590 0.292152 -0.045320 -0.047320 4 C -0.175335 0.025721 0.292152 5.127680 0.417540 0.437414 5 H 0.007109 -0.002560 -0.045320 0.417540 0.520120 -0.028284 6 H -0.000759 0.008576 -0.047320 0.437414 -0.028284 0.517290 7 H 0.012999 -0.049265 0.434269 -0.055718 0.005640 -0.006967 8 H -0.043213 0.409159 -0.036943 0.016487 -0.000183 -0.000200 9 C -1.096802 0.223626 0.042335 0.000533 0.006683 -0.003076 10 N 0.138318 -0.027327 0.006156 0.001304 0.000070 0.000010 11 H 0.431875 -0.080070 0.030868 0.008564 -0.001410 -0.000054 12 H 0.279502 -0.045447 -0.006412 -0.006965 0.000985 0.000300 13 C -0.212217 -0.012567 0.024339 0.008480 0.000207 -0.000536 14 N 0.001801 -0.000485 0.000909 -0.000880 -0.000153 0.000004 15 Br 0.019068 0.006570 -0.102052 0.188845 -0.048422 -0.051162 7 8 9 10 11 12 1 C 0.012999 -0.043213 -1.096802 0.138318 0.431875 0.279502 2 C -0.049265 0.409159 0.223626 -0.027327 -0.080070 -0.045447 3 C 0.434269 -0.036943 0.042335 0.006156 0.030868 -0.006412 4 C -0.055718 0.016487 0.000533 0.001304 0.008564 -0.006965 5 H 0.005640 -0.000183 0.006683 0.000070 -0.001410 0.000985 6 H -0.006967 -0.000200 -0.003076 0.000010 -0.000054 0.000300 7 H 0.568322 -0.009748 0.000243 -0.000052 -0.000332 -0.000052 8 H -0.009748 0.566943 -0.013389 0.003812 0.006072 0.000346 9 C 0.000243 -0.013389 6.549283 0.331088 -0.078407 -0.011976 10 N -0.000052 0.003812 0.331088 6.972622 -0.001675 -0.003791 11 H -0.000332 0.006072 -0.078407 -0.001675 0.543386 -0.013405 12 H -0.000052 0.000346 -0.011976 -0.003791 -0.013405 0.299471 13 C 0.000154 -0.001863 0.003217 0.010998 0.004876 0.058173 14 N -0.000006 0.000124 -0.005522 0.000608 -0.000063 -0.001329 15 Br 0.000973 -0.000413 -0.001244 -0.000476 0.004066 -0.002226 13 14 15 1 C -0.212217 0.001801 0.019068 2 C -0.012567 -0.000485 0.006570 3 C 0.024339 0.000909 -0.102052 4 C 0.008480 -0.000880 0.188845 5 H 0.000207 -0.000153 -0.048422 6 H -0.000536 0.000004 -0.051162 7 H 0.000154 -0.000006 0.000973 8 H -0.001863 0.000124 -0.000413 9 C 0.003217 -0.005522 -0.001244 10 N 0.010998 0.000608 -0.000476 11 H 0.004876 -0.000063 0.004066 12 H 0.058173 -0.001329 -0.002226 13 C 5.724411 0.643481 0.001193 14 N 0.643481 6.842148 0.000143 15 Br 0.001193 0.000143 35.252915 Mulliken charges: 1 1 C -0.441972 2 C 0.162326 3 C -0.199188 4 C -0.285823 5 H 0.167976 6 H 0.174765 7 H 0.099538 8 H 0.103007 9 C 0.053407 10 N -0.431667 11 H 0.145708 12 H 0.452826 13 C -0.252346 14 N -0.480779 15 Br -0.267778 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.296264 2 C 0.265333 3 C -0.099650 4 C 0.056918 9 C 0.053407 10 N -0.431667 13 C 0.200479 14 N -0.480779 15 Br -0.267778 Electronic spatial extent (au): = 2922.4527 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.4561 Y= -0.4305 Z= 2.1333 Tot= 12.6448 Quadrupole moment (field-independent basis, Debye-Ang): XX= -146.5277 YY= -100.8831 ZZ= -68.3452 XY= 9.4613 XZ= 4.7436 YZ= -1.0274 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.2757 YY= 4.3689 ZZ= 36.9068 XY= 9.4613 XZ= 4.7436 YZ= -1.0274 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -342.2371 YYY= -11.2663 ZZZ= -1.2578 XYY= -161.6401 XXY= 46.8780 XXZ= 26.7776 XZZ= -36.6993 YZZ= 3.7624 YYZ= 8.8619 XYZ= -1.1920 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3912.2267 YYYY= -1111.0098 ZZZZ= -251.3294 XXXY= 243.5870 XXXZ= 136.1749 YYYX= 18.9881 YYYZ= -6.7519 ZZZX= 34.3251 ZZZY= -1.8887 XXYY= -1069.8042 XXZZ= -518.5952 YYZZ= -194.6482 XXYZ= -32.7883 YYXZ= 52.1219 ZZXY= 16.0501 N-N= 5.326183539923D+02 E-N=-8.026757928526D+03 KE= 2.911624035837D+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 -0.001259044 0.003072795 -0.001995883 2 6 0.002169772 0.000452558 0.003162134 3 6 -0.000108389 -0.001409906 -0.002972340 4 6 -0.001632848 0.000105923 0.001223037 5 1 0.000169488 -0.000069453 0.000023060 6 1 0.000301448 -0.000081730 -0.000240778 7 1 0.000146881 0.000242340 0.000393056 8 1 -0.000314200 -0.000100764 -0.000190967 9 6 0.002064735 0.000810698 0.000893268 10 7 -0.001348918 -0.000537819 -0.000714197 11 1 0.000741363 -0.000539055 -0.000241902 12 1 -0.000736482 -0.003545107 0.000749602 13 6 -0.006830849 0.072565957 -0.016005696 14 7 0.007014420 -0.071792355 0.015949263 15 35 -0.000377375 0.000825919 -0.000031657 ------------------------------------------------------------------- Cartesian Forces: Max 0.072565957 RMS 0.015702525 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.073873846 RMS 0.010078313 Search for a saddle point. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01328 0.01397 0.01873 0.01920 0.02662 Eigenvalues --- 0.06028 0.06633 0.07473 0.08382 0.10554 Eigenvalues --- 0.13496 0.14542 0.15011 0.15531 0.15963 Eigenvalues --- 0.15997 0.16000 0.16000 0.16443 0.21602 Eigenvalues --- 0.21971 0.22014 0.22162 0.24171 0.25074 Eigenvalues --- 0.35089 0.35239 0.35574 0.35604 0.35677 Eigenvalues --- 0.37196 0.37942 0.41819 0.50647 0.53599 Eigenvalues --- 1.03287 1.06295 1.28374 5.56591 Eigenvectors required to have negative eigenvalues: D14 D16 D15 D11 D13 1 0.40828 0.40827 0.40823 0.40808 0.40807 D12 A22 A21 A24 D6 1 0.40804 0.01758 0.00574 -0.00548 0.00277 RFO step: Lambda0=1.327763004D-02 Lambda=-5.23319075D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02030363 RMS(Int)= 0.00018330 Iteration 2 RMS(Cart)= 0.00020791 RMS(Int)= 0.00000443 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74427 0.00137 0.00000 0.00355 0.00355 2.74782 R2 2.69154 -0.00076 0.00000 -0.00179 -0.00179 2.68974 R3 2.05530 0.00091 0.00000 0.00256 0.00256 2.05786 R4 2.69378 -0.00289 0.00000 -0.02050 -0.02050 2.67328 R5 2.56272 -0.00218 0.00000 -0.00408 -0.00408 2.55864 R6 2.05288 0.00019 0.00000 0.00053 0.00053 2.05340 R7 2.75426 -0.00182 0.00000 -0.00490 -0.00490 2.74936 R8 2.04705 0.00037 0.00000 0.00103 0.00103 2.04808 R9 2.04589 -0.00001 0.00000 -0.00002 -0.00002 2.04587 R10 2.04646 0.00000 0.00000 -0.00007 -0.00007 2.04639 R11 4.01465 -0.00090 0.00000 -0.00815 -0.00815 4.00651 R12 2.19041 0.00160 0.00000 0.00124 0.00124 2.19166 R13 2.63614 0.00080 0.00000 0.00533 0.00533 2.64148 R14 2.26218 -0.07387 0.00000 -0.06916 -0.06916 2.19302 A1 2.04339 0.00029 0.00000 0.00086 0.00085 2.04424 A2 2.03923 -0.00044 0.00000 -0.00308 -0.00308 2.03615 A3 1.80867 0.00035 0.00000 0.00310 0.00309 1.81177 A4 1.95279 -0.00005 0.00000 -0.00103 -0.00104 1.95176 A5 1.81901 -0.00005 0.00000 0.00111 0.00110 1.82011 A6 1.75083 -0.00004 0.00000 0.00015 0.00016 1.75099 A7 2.22485 -0.00005 0.00000 -0.00013 -0.00014 2.22471 A8 2.02324 -0.00027 0.00000 -0.00159 -0.00160 2.02164 A9 2.03139 0.00034 0.00000 0.00208 0.00208 2.03347 A10 2.17937 0.00050 0.00000 0.00224 0.00222 2.18159 A11 2.06262 -0.00004 0.00000 0.00027 0.00026 2.06288 A12 2.04092 -0.00045 0.00000 -0.00228 -0.00230 2.03862 A13 2.02648 0.00012 0.00000 0.00069 0.00068 2.02716 A14 2.00009 0.00050 0.00000 0.00313 0.00313 2.00322 A15 1.96029 -0.00029 0.00000 -0.00154 -0.00154 1.95876 A16 1.94933 -0.00032 0.00000 -0.00121 -0.00122 1.94811 A17 1.75413 -0.00005 0.00000 -0.00135 -0.00135 1.75277 A18 1.73565 -0.00009 0.00000 -0.00063 -0.00063 1.73503 A19 3.07208 0.00048 0.00000 0.00189 0.00189 3.07397 A20 3.13839 -0.00040 0.00000 -0.00145 -0.00145 3.13694 A21 3.28965 0.00004 0.00000 0.00019 0.00019 3.28984 A22 3.13375 -0.00001 0.00000 -0.00025 -0.00025 3.13350 A23 3.16803 -0.00086 0.00000 -0.00131 -0.00131 3.16672 A24 3.29821 -0.00077 0.00000 0.00026 0.00026 3.29847 D1 2.84036 -0.00020 0.00000 -0.00259 -0.00259 2.83777 D2 -0.39767 -0.00008 0.00000 0.00213 0.00212 -0.39555 D3 0.45432 0.00009 0.00000 0.00203 0.00203 0.45635 D4 -2.78371 0.00021 0.00000 0.00675 0.00674 -2.77697 D5 -1.45191 0.00011 0.00000 0.00126 0.00126 -1.45065 D6 1.59324 0.00023 0.00000 0.00598 0.00598 1.59922 D7 -0.06215 0.00030 0.00000 0.01135 0.01135 -0.05080 D8 3.10534 0.00004 0.00000 0.00059 0.00059 3.10593 D9 -3.10691 0.00020 0.00000 0.00678 0.00679 -3.10013 D10 0.06058 -0.00005 0.00000 -0.00398 -0.00398 0.05660 D11 0.33051 -0.00025 0.00000 -0.03829 -0.03829 0.29221 D12 2.64493 -0.00006 0.00000 -0.03603 -0.03603 2.60890 D13 -1.67442 -0.00005 0.00000 -0.03587 -0.03587 -1.71029 D14 -2.83669 0.00001 0.00000 -0.02762 -0.02763 -2.86432 D15 -0.52227 0.00020 0.00000 -0.02536 -0.02536 -0.54763 D16 1.44157 0.00021 0.00000 -0.02520 -0.02520 1.41637 Item Value Threshold Converged? Maximum Force 0.073874 0.000450 NO RMS Force 0.010078 0.000300 NO Maximum Displacement 0.065254 0.001800 NO RMS Displacement 0.020289 0.001200 NO Predicted change in Energy=-2.590775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004804 0.007392 -0.002830 2 6 0 -0.001410 -0.000945 1.451228 3 6 0 1.075165 -0.008968 2.272308 4 6 0 2.460287 -0.071233 1.831530 5 1 0 2.640992 0.166827 0.790973 6 1 0 3.166810 0.427345 2.483391 7 1 0 0.903508 0.019498 3.342045 8 1 0 -0.973949 0.088916 1.927489 9 6 0 -1.216246 -0.364151 -0.651128 10 7 0 -2.205936 -0.594373 -1.210224 11 1 0 0.866312 -0.421333 -0.495990 12 1 0 0.163272 1.372657 -0.332998 13 6 0 0.313474 2.730248 -0.630077 14 7 0 0.213433 3.858563 -0.882364 15 35 0 3.241021 -2.040599 1.915768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454086 0.000000 3 C 2.518502 1.353976 0.000000 4 C 3.073716 2.491892 1.454898 0.000000 5 H 2.766908 2.728804 2.162654 1.082629 0.000000 6 H 4.051763 3.359525 2.147068 1.082902 1.791265 7 H 3.466030 2.096302 1.083795 2.171048 3.090068 8 H 2.161485 1.086615 2.080228 3.439307 3.790190 9 C 1.423350 2.455126 3.731380 4.445929 4.152093 10 N 2.581647 3.506482 4.820410 5.594603 5.298766 11 H 1.088970 2.172861 2.806624 2.842653 2.269734 12 H 1.414641 2.257734 3.086755 3.470775 2.975976 13 C 2.812238 3.448245 4.062919 4.303093 3.742705 14 N 3.956353 4.515264 5.064813 5.277961 4.724618 15 Br 4.290765 3.858672 2.990916 2.120152 2.549103 6 7 8 9 10 6 H 0.000000 7 H 2.454824 0.000000 8 H 4.191592 2.351729 0.000000 9 C 5.446361 4.537176 2.629305 0.000000 10 N 6.599476 5.546947 3.439465 1.159774 0.000000 11 H 3.858659 3.863447 3.085477 2.089111 3.158921 12 H 4.224559 3.985590 2.837440 2.240709 3.201855 13 C 4.810256 4.845003 3.895541 3.451925 4.211543 14 N 5.641277 5.749805 4.849267 4.464165 5.078334 15 Br 2.533465 3.426694 4.722388 5.409867 6.444589 11 12 13 14 15 11 H 0.000000 12 H 1.933709 0.000000 13 C 3.202509 1.397809 0.000000 14 N 4.346613 2.546380 1.160497 0.000000 15 Br 3.752045 5.116620 6.149214 7.196940 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.548386 0.651593 -0.141587 2 6 0 0.871541 0.414072 1.123257 3 6 0 -0.226881 -0.347534 1.339300 4 6 0 -0.981127 -1.036919 0.303641 5 1 0 -0.481934 -1.158318 -0.649331 6 1 0 -1.457613 -1.954986 0.624247 7 1 0 -0.588722 -0.447592 2.355996 8 1 0 1.351457 0.833758 2.003186 9 6 0 2.433562 1.764411 -0.205021 10 7 0 3.213411 2.620319 -0.270850 11 1 0 0.944302 0.562829 -1.043285 12 1 0 2.391955 -0.474310 -0.289712 13 6 0 3.227650 -1.589160 -0.401934 14 7 0 4.074151 -2.382980 -0.395756 15 35 0 -2.697462 0.052527 -0.298308 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5142894 0.3988433 0.3422543 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 533.3648905942 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 1.548386 0.651593 -0.141587 2 C 2 1.9255 1.100 0.871541 0.414072 1.123257 3 C 3 1.9255 1.100 -0.226881 -0.347534 1.339300 4 C 4 1.9255 1.100 -0.981127 -1.036919 0.303641 5 H 5 1.4430 1.100 -0.481934 -1.158318 -0.649331 6 H 6 1.4430 1.100 -1.457613 -1.954986 0.624247 7 H 7 1.4430 1.100 -0.588722 -0.447592 2.355996 8 H 8 1.4430 1.100 1.351457 0.833758 2.003186 9 C 9 1.9255 1.100 2.433562 1.764411 -0.205021 10 N 10 1.8300 1.100 3.213411 2.620319 -0.270850 11 H 11 1.4430 1.100 0.944302 0.562829 -1.043285 12 H 12 1.4430 1.100 2.391955 -0.474310 -0.289712 13 C 13 1.9255 1.100 3.227650 -1.589160 -0.401934 14 N 14 1.8300 1.100 4.074151 -2.382980 -0.395756 15 Br 15 2.0945 1.100 -2.697462 0.052527 -0.298308 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 7.29D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999988 0.003558 -0.000247 0.003279 Ang= 0.56 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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= 8167500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 577. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 1137 560. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-15 for 1308 975. Error on total polarization charges = 0.02644 SCF Done: E(RB3LYP) = -2916.06693846 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0015 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 -0.000226376 0.001813319 -0.001289196 2 6 0.000465080 -0.000364554 0.001287026 3 6 -0.000517651 -0.000470337 -0.000674600 4 6 0.000214697 -0.000380148 0.000096557 5 1 0.000020043 0.000333180 0.000061039 6 1 0.000171666 0.000025024 -0.000050433 7 1 0.000033784 0.000344385 0.000127110 8 1 -0.000057794 -0.000069270 -0.000114580 9 6 0.000568049 -0.000028788 0.000355893 10 7 -0.000270537 -0.000083483 -0.000170014 11 1 0.000094890 -0.000210098 0.000010304 12 1 -0.000370406 -0.002530244 0.000549685 13 6 -0.000525046 0.002830511 -0.000238538 14 7 0.000608649 -0.001462519 0.000017410 15 35 -0.000209047 0.000253020 0.000032338 ------------------------------------------------------------------- Cartesian Forces: Max 0.002830511 RMS 0.000772773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001477526 RMS 0.000416403 Search for a saddle point. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00898 0.01397 0.01872 0.01933 0.02673 Eigenvalues --- 0.05975 0.06635 0.07474 0.08373 0.10514 Eigenvalues --- 0.12934 0.14297 0.14999 0.15527 0.15959 Eigenvalues --- 0.15993 0.15998 0.16001 0.16442 0.21589 Eigenvalues --- 0.21956 0.22007 0.22151 0.24160 0.25075 Eigenvalues --- 0.35083 0.35240 0.35574 0.35600 0.35677 Eigenvalues --- 0.37201 0.37821 0.41799 0.50601 0.53514 Eigenvalues --- 1.02877 1.05812 1.28354 5.56579 Eigenvectors required to have negative eigenvalues: D12 D13 D11 D15 D16 1 -0.42491 -0.42293 -0.40960 -0.39482 -0.39284 D14 R13 D3 R4 D5 1 -0.37951 0.06370 0.05411 -0.05335 0.04535 RFO step: Lambda0=8.980172059D-03 Lambda=-4.69087312D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00888030 RMS(Int)= 0.00003928 Iteration 2 RMS(Cart)= 0.00004316 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74782 0.00077 0.00000 0.00191 0.00191 2.74974 R2 2.68974 -0.00031 0.00000 -0.00070 -0.00070 2.68904 R3 2.05786 0.00015 0.00000 0.00042 0.00042 2.05827 R4 2.67328 -0.00122 0.00000 -0.00871 -0.00871 2.66457 R5 2.55864 -0.00049 0.00000 -0.00095 -0.00095 2.55770 R6 2.05340 -0.00000 0.00000 -0.00001 -0.00001 2.05340 R7 2.74936 0.00012 0.00000 0.00018 0.00018 2.74953 R8 2.04808 0.00013 0.00000 0.00035 0.00035 2.04842 R9 2.04587 0.00002 0.00000 0.00006 0.00006 2.04593 R10 2.04639 0.00008 0.00000 0.00012 0.00012 2.04650 R11 4.00651 -0.00031 0.00000 -0.00290 -0.00290 4.00361 R12 2.19166 0.00033 0.00000 0.00025 0.00025 2.19190 R13 2.64148 0.00140 0.00000 0.00918 0.00918 2.65065 R14 2.19302 -0.00148 0.00000 -0.00147 -0.00147 2.19155 A1 2.04424 -0.00008 0.00000 -0.00078 -0.00079 2.04345 A2 2.03615 -0.00021 0.00000 -0.00206 -0.00206 2.03408 A3 1.81177 0.00036 0.00000 0.00335 0.00335 1.81511 A4 1.95176 0.00001 0.00000 -0.00128 -0.00129 1.95047 A5 1.82011 0.00012 0.00000 0.00222 0.00222 1.82233 A6 1.75099 -0.00009 0.00000 0.00002 0.00002 1.75101 A7 2.22471 0.00003 0.00000 0.00009 0.00009 2.22480 A8 2.02164 -0.00014 0.00000 -0.00078 -0.00078 2.02086 A9 2.03347 0.00011 0.00000 0.00072 0.00072 2.03419 A10 2.18159 0.00022 0.00000 0.00089 0.00088 2.18247 A11 2.06288 -0.00006 0.00000 -0.00007 -0.00008 2.06280 A12 2.03862 -0.00015 0.00000 -0.00073 -0.00073 2.03789 A13 2.02716 -0.00004 0.00000 -0.00027 -0.00027 2.02689 A14 2.00322 0.00020 0.00000 0.00065 0.00065 2.00386 A15 1.95876 -0.00028 0.00000 -0.00096 -0.00096 1.95780 A16 1.94811 -0.00017 0.00000 -0.00131 -0.00131 1.94680 A17 1.75277 0.00025 0.00000 0.00173 0.00173 1.75450 A18 1.73503 0.00006 0.00000 0.00037 0.00037 1.73540 A19 3.07397 0.00002 0.00000 -0.00002 -0.00002 3.07395 A20 3.13694 -0.00033 0.00000 -0.00093 -0.00093 3.13601 A21 3.28984 -0.00030 0.00000 -0.00116 -0.00116 3.28868 A22 3.13350 -0.00003 0.00000 0.00142 0.00142 3.13492 A23 3.16672 -0.00084 0.00000 -0.00131 -0.00131 3.16541 A24 3.29847 -0.00092 0.00000 -0.00036 -0.00036 3.29811 D1 2.83777 -0.00018 0.00000 -0.00086 -0.00086 2.83691 D2 -0.39555 -0.00019 0.00000 -0.00050 -0.00050 -0.39604 D3 0.45635 0.00018 0.00000 0.00493 0.00492 0.46127 D4 -2.77697 0.00017 0.00000 0.00529 0.00528 -2.77169 D5 -1.45065 0.00016 0.00000 0.00373 0.00374 -1.44691 D6 1.59922 0.00015 0.00000 0.00410 0.00410 1.60332 D7 -0.05080 0.00004 0.00000 0.00368 0.00368 -0.04712 D8 3.10593 -0.00008 0.00000 -0.00348 -0.00348 3.10245 D9 -3.10013 0.00006 0.00000 0.00338 0.00338 -3.09675 D10 0.05660 -0.00006 0.00000 -0.00378 -0.00378 0.05282 D11 0.29221 0.00010 0.00000 0.00838 0.00838 0.30060 D12 2.60890 0.00000 0.00000 0.00676 0.00676 2.61566 D13 -1.71029 0.00001 0.00000 0.00701 0.00701 -1.70328 D14 -2.86432 0.00022 0.00000 0.01545 0.01545 -2.84887 D15 -0.54763 0.00013 0.00000 0.01383 0.01383 -0.53380 D16 1.41637 0.00013 0.00000 0.01408 0.01408 1.43044 Item Value Threshold Converged? Maximum Force 0.001478 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.036778 0.001800 NO RMS Displacement 0.008887 0.001200 NO Predicted change in Energy=-2.043855D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006800 0.007772 -0.001920 2 6 0 -0.002830 -0.003340 1.453129 3 6 0 1.073599 -0.011644 2.273573 4 6 0 2.459280 -0.067022 1.833327 5 1 0 2.640463 0.184538 0.796001 6 1 0 3.165094 0.425033 2.490986 7 1 0 0.902190 0.017908 3.343505 8 1 0 -0.975691 0.084143 1.929167 9 6 0 -1.217897 -0.365076 -0.649298 10 7 0 -2.208388 -0.596213 -1.206867 11 1 0 0.863588 -0.423819 -0.494355 12 1 0 0.163903 1.367688 -0.333088 13 6 0 0.319863 2.728837 -0.633781 14 7 0 0.225338 3.856494 -0.887563 15 35 0 3.240215 -2.035452 1.896306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455097 0.000000 3 C 2.519029 1.353475 0.000000 4 C 3.074943 2.492106 1.454990 0.000000 5 H 2.770546 2.730222 2.162584 1.082661 0.000000 6 H 4.055811 3.361011 2.147629 1.082963 1.790545 7 H 3.466733 2.095956 1.083978 2.170802 3.088549 8 H 2.161870 1.086611 2.080235 3.439631 3.790872 9 C 1.422979 2.455085 3.730823 4.446785 4.156670 10 N 2.581411 3.505932 4.819400 5.595529 5.303999 11 H 1.089192 2.172598 2.806318 2.844581 2.278684 12 H 1.410030 2.257895 3.086225 3.467059 2.967833 13 C 2.812500 3.453132 4.065841 4.298901 3.728662 14 N 3.956123 4.519869 5.067032 5.271405 4.706429 15 Br 4.280319 3.852691 2.988705 2.118619 2.549260 6 7 8 9 10 6 H 0.000000 7 H 2.452198 0.000000 8 H 4.192607 2.351845 0.000000 9 C 5.449429 4.536951 2.628487 0.000000 10 N 6.602376 5.546055 3.437606 1.159905 0.000000 11 H 3.863903 3.863390 3.084548 2.088070 3.158232 12 H 4.227427 3.985513 2.839712 2.238712 3.201275 13 C 4.813213 4.848407 3.904046 3.455032 4.216212 14 N 5.641957 5.752808 4.858710 4.467813 5.084445 15 Br 2.532445 3.431768 4.718859 5.398613 6.433379 11 12 13 14 15 11 H 0.000000 12 H 1.930043 0.000000 13 C 3.202237 1.402664 0.000000 14 N 4.345463 2.550562 1.159719 0.000000 15 Br 3.736439 5.100515 6.134187 7.180141 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.545422 0.651552 -0.138836 2 6 0 0.868505 0.420093 1.128254 3 6 0 -0.229495 -0.340054 1.348407 4 6 0 -0.982527 -1.038485 0.317808 5 1 0 -0.479089 -1.174672 -0.630958 6 1 0 -1.464687 -1.950713 0.646701 7 1 0 -0.588999 -0.437699 2.366362 8 1 0 1.349178 0.844634 2.005433 9 6 0 2.429383 1.764569 -0.207218 10 7 0 3.208649 2.620966 -0.275827 11 1 0 0.938019 0.562587 -1.038551 12 1 0 2.383931 -0.472229 -0.287844 13 6 0 3.218994 -1.593307 -0.403260 14 7 0 4.061897 -2.389833 -0.400071 15 35 0 -2.689539 0.052113 -0.302880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5069318 0.4005332 0.3435361 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 533.7051511730 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 1.545422 0.651552 -0.138836 2 C 2 1.9255 1.100 0.868505 0.420093 1.128254 3 C 3 1.9255 1.100 -0.229495 -0.340054 1.348407 4 C 4 1.9255 1.100 -0.982527 -1.038485 0.317808 5 H 5 1.4430 1.100 -0.479089 -1.174672 -0.630958 6 H 6 1.4430 1.100 -1.464687 -1.950713 0.646701 7 H 7 1.4430 1.100 -0.588999 -0.437699 2.366362 8 H 8 1.4430 1.100 1.349178 0.844634 2.005433 9 C 9 1.9255 1.100 2.429383 1.764569 -0.207218 10 N 10 1.8300 1.100 3.208649 2.620966 -0.275827 11 H 11 1.4430 1.100 0.938019 0.562587 -1.038551 12 H 12 1.4430 1.100 2.383931 -0.472229 -0.287844 13 C 13 1.9255 1.100 3.218994 -1.593307 -0.403260 14 N 14 1.8300 1.100 4.061897 -2.389833 -0.400071 15 Br 15 2.0945 1.100 -2.689539 0.052113 -0.302880 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 7.30D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001069 0.000095 0.000244 Ang= 0.13 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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= 8207148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1114. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1001 788. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1114. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1310 977. Error on total polarization charges = 0.02643 SCF Done: E(RB3LYP) = -2916.06698284 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0015 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 0.000570288 0.002150900 -0.001174585 2 6 0.000224736 -0.000261949 0.001110987 3 6 -0.000628608 0.000028138 -0.000332864 4 6 0.000489628 -0.000548314 -0.000077053 5 1 0.000007098 0.000179323 -0.000002069 6 1 0.000000849 0.000099126 -0.000007675 7 1 0.000007956 0.000093123 0.000019393 8 1 -0.000013553 -0.000090121 -0.000034905 9 6 -0.000332155 -0.000203553 -0.000013546 10 7 0.000158822 -0.000001728 0.000023675 11 1 0.000061735 -0.000205865 0.000045487 12 1 -0.000516332 -0.003256085 0.000752231 13 6 -0.000295297 0.001236758 0.000128488 14 7 0.000424135 0.000526265 -0.000430441 15 35 -0.000159302 0.000253981 -0.000007123 ------------------------------------------------------------------- Cartesian Forces: Max 0.003256085 RMS 0.000712185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001803254 RMS 0.000410075 Search for a saddle point. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.00505 0.01200 0.01619 0.01937 0.02673 Eigenvalues --- 0.04690 0.06594 0.07471 0.08002 0.08745 Eigenvalues --- 0.10789 0.14069 0.15011 0.15526 0.15962 Eigenvalues --- 0.15991 0.16000 0.16002 0.16466 0.21582 Eigenvalues --- 0.21971 0.21996 0.22140 0.24134 0.25075 Eigenvalues --- 0.35071 0.35240 0.35574 0.35600 0.35676 Eigenvalues --- 0.37186 0.37563 0.41816 0.50480 0.53312 Eigenvalues --- 1.02202 1.06639 1.28351 5.56513 Eigenvectors required to have negative eigenvalues: R13 D14 R4 D16 D15 1 0.39850 0.39111 -0.38480 0.35605 0.33104 D11 D4 D13 D12 D6 1 0.23548 0.21190 0.20043 0.17541 0.15253 RFO step: Lambda0=5.323902164D-04 Lambda=-8.13470815D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08377704 RMS(Int)= 0.00362643 Iteration 2 RMS(Cart)= 0.00389098 RMS(Int)= 0.00012338 Iteration 3 RMS(Cart)= 0.00000830 RMS(Int)= 0.00012327 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74974 0.00067 0.00000 -0.01393 -0.01393 2.73580 R2 2.68904 0.00020 0.00000 -0.00417 -0.00417 2.68487 R3 2.05827 0.00011 0.00000 -0.00254 -0.00254 2.05573 R4 2.66457 -0.00158 0.00000 0.09923 0.09923 2.76380 R5 2.55770 -0.00048 0.00000 0.00780 0.00780 2.56550 R6 2.05340 -0.00001 0.00000 0.00019 0.00019 2.05359 R7 2.74953 0.00034 0.00000 -0.00611 -0.00611 2.74342 R8 2.04842 0.00002 0.00000 -0.00037 -0.00037 2.04805 R9 2.04593 0.00005 0.00000 -0.00112 -0.00112 2.04481 R10 2.04650 0.00003 0.00000 0.00023 0.00023 2.04673 R11 4.00361 -0.00029 0.00000 0.02505 0.02505 4.02866 R12 2.19190 -0.00015 0.00000 0.00105 0.00105 2.19295 R13 2.65065 0.00180 0.00000 -0.10242 -0.10242 2.54823 R14 2.19155 0.00057 0.00000 -0.00329 -0.00329 2.18826 A1 2.04345 -0.00013 0.00000 0.00926 0.00886 2.05231 A2 2.03408 -0.00019 0.00000 0.01653 0.01618 2.05026 A3 1.81511 0.00028 0.00000 -0.02449 -0.02443 1.79068 A4 1.95047 0.00004 0.00000 0.00983 0.00932 1.95978 A5 1.82233 0.00011 0.00000 -0.01727 -0.01729 1.80504 A6 1.75101 -0.00002 0.00000 -0.00660 -0.00647 1.74454 A7 2.22480 -0.00021 0.00000 0.00756 0.00751 2.23232 A8 2.02086 0.00007 0.00000 -0.00275 -0.00280 2.01806 A9 2.03419 0.00014 0.00000 -0.00627 -0.00632 2.02787 A10 2.18247 0.00002 0.00000 -0.00017 -0.00036 2.18211 A11 2.06280 -0.00000 0.00000 -0.00104 -0.00123 2.06157 A12 2.03789 -0.00002 0.00000 0.00096 0.00077 2.03866 A13 2.02689 -0.00001 0.00000 0.00130 0.00127 2.02815 A14 2.00386 -0.00004 0.00000 0.00560 0.00557 2.00943 A15 1.95780 -0.00009 0.00000 0.00090 0.00091 1.95871 A16 1.94680 -0.00004 0.00000 0.00512 0.00508 1.95188 A17 1.75450 0.00011 0.00000 -0.00779 -0.00779 1.74671 A18 1.73540 0.00011 0.00000 -0.00866 -0.00865 1.72675 A19 3.07395 0.00003 0.00000 -0.00010 -0.00010 3.07385 A20 3.13601 -0.00031 0.00000 0.00717 0.00717 3.14318 A21 3.28868 -0.00028 0.00000 0.00877 0.00877 3.29745 A22 3.13492 -0.00012 0.00000 -0.01322 -0.01322 3.12170 A23 3.16541 -0.00080 0.00000 0.01014 0.01014 3.17555 A24 3.29811 -0.00091 0.00000 0.00450 0.00450 3.30261 D1 2.83691 -0.00017 0.00000 0.00921 0.00935 2.84626 D2 -0.39604 -0.00016 0.00000 -0.01102 -0.01089 -0.40694 D3 0.46127 0.00016 0.00000 -0.03970 -0.03989 0.42138 D4 -2.77169 0.00017 0.00000 -0.05993 -0.06013 -2.83182 D5 -1.44691 0.00009 0.00000 -0.02393 -0.02386 -1.47077 D6 1.60332 0.00010 0.00000 -0.04416 -0.04410 1.55922 D7 -0.04712 -0.00000 0.00000 -0.02913 -0.02911 -0.07623 D8 3.10245 -0.00001 0.00000 0.00874 0.00874 3.11119 D9 -3.09675 -0.00002 0.00000 -0.00894 -0.00894 -3.10568 D10 0.05282 -0.00002 0.00000 0.02894 0.02891 0.08173 D11 0.30060 0.00010 0.00000 -0.09151 -0.09152 0.20907 D12 2.61566 -0.00002 0.00000 -0.07604 -0.07602 2.53964 D13 -1.70328 0.00003 0.00000 -0.08290 -0.08289 -1.78617 D14 -2.84887 0.00011 0.00000 -0.12891 -0.12893 -2.97780 D15 -0.53380 -0.00001 0.00000 -0.11344 -0.11343 -0.64723 D16 1.43044 0.00004 0.00000 -0.12030 -0.12030 1.31014 Item Value Threshold Converged? Maximum Force 0.001803 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.384295 0.001800 NO RMS Displacement 0.083909 0.001200 NO Predicted change in Energy= 2.508012D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001243 0.004825 -0.016735 2 6 0 0.012900 0.005579 1.430943 3 6 0 1.090771 -0.002886 2.256295 4 6 0 2.472184 -0.105151 1.821744 5 1 0 2.650441 0.022362 0.762103 6 1 0 3.184769 0.449565 2.419724 7 1 0 0.915734 0.028255 3.325396 8 1 0 -0.956065 0.123032 1.908701 9 6 0 -1.211721 -0.352004 -0.664793 10 7 0 -2.199006 -0.572429 -1.233432 11 1 0 0.874621 -0.397519 -0.525403 12 1 0 0.152983 1.423614 -0.337717 13 6 0 0.264228 2.741256 -0.601915 14 7 0 0.126924 3.867099 -0.835454 15 35 0 3.261924 -2.065752 2.099666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447725 0.000000 3 C 2.520674 1.357603 0.000000 4 C 3.081825 2.492602 1.451756 0.000000 5 H 2.761367 2.721076 2.160051 1.082069 0.000000 6 H 4.033480 3.351949 2.148545 1.083082 1.793242 7 H 3.465066 2.098708 1.083782 2.168249 3.095112 8 H 2.153536 1.086711 2.079956 3.436935 3.785725 9 C 1.420770 2.453501 3.735787 4.451399 4.134305 10 N 2.579665 3.510771 4.829618 5.601113 5.277601 11 H 1.087847 2.175394 2.817854 2.854257 2.233273 12 H 1.462538 2.271256 3.105358 3.518393 3.067639 13 C 2.810632 3.417543 4.047574 4.341800 3.866128 14 N 3.950096 4.478939 5.046256 5.323506 4.868504 15 Br 4.404370 3.910724 2.998975 2.131874 2.554057 6 7 8 9 10 6 H 0.000000 7 H 2.479166 0.000000 8 H 4.185005 2.349390 0.000000 9 C 5.430090 4.537870 2.629428 0.000000 10 N 6.585973 5.553858 3.449865 1.160461 0.000000 11 H 3.837721 3.874484 3.089862 2.091488 3.158968 12 H 4.212360 3.993396 2.822746 2.263231 3.212218 13 C 4.786617 4.817530 3.827192 3.427920 4.176942 14 N 5.623712 5.715908 4.766685 4.429664 5.027698 15 Br 2.536772 3.375187 4.755909 5.531063 6.569727 11 12 13 14 15 11 H 0.000000 12 H 1.967870 0.000000 13 C 3.198490 1.348464 0.000000 14 N 4.340754 2.493800 1.157979 0.000000 15 Br 3.920868 5.270866 6.276308 7.324061 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.593464 0.655224 -0.171645 2 6 0 0.895183 0.386044 1.067651 3 6 0 -0.213816 -0.375088 1.251729 4 6 0 -0.975923 -1.007584 0.190250 5 1 0 -0.513397 -1.020038 -0.787906 6 1 0 -1.408253 -1.967759 0.443667 7 1 0 -0.590722 -0.492910 2.261007 8 1 0 1.373777 0.761890 1.968000 9 6 0 2.494417 1.753572 -0.194088 10 7 0 3.288101 2.599091 -0.236910 11 1 0 1.026937 0.567368 -1.096166 12 1 0 2.471726 -0.506977 -0.301885 13 6 0 3.290745 -1.575424 -0.379254 14 7 0 4.147342 -2.353587 -0.339038 15 35 0 -2.768931 0.054841 -0.258370 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5777393 0.3840316 0.3307388 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 530.4127729900 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 1.593464 0.655224 -0.171645 2 C 2 1.9255 1.100 0.895183 0.386044 1.067651 3 C 3 1.9255 1.100 -0.213816 -0.375088 1.251729 4 C 4 1.9255 1.100 -0.975923 -1.007584 0.190250 5 H 5 1.4430 1.100 -0.513397 -1.020038 -0.787906 6 H 6 1.4430 1.100 -1.408253 -1.967759 0.443667 7 H 7 1.4430 1.100 -0.590722 -0.492910 2.261007 8 H 8 1.4430 1.100 1.373777 0.761890 1.968000 9 C 9 1.9255 1.100 2.494417 1.753572 -0.194088 10 N 10 1.8300 1.100 3.288101 2.599091 -0.236910 11 H 11 1.4430 1.100 1.026937 0.567368 -1.096166 12 H 12 1.4430 1.100 2.471726 -0.506977 -0.301885 13 C 13 1.9255 1.100 3.290745 -1.575424 -0.379254 14 N 14 1.8300 1.100 4.147342 -2.353587 -0.339038 15 Br 15 2.0945 1.100 -2.768931 0.054841 -0.258370 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 7.14D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999984 -0.005629 -0.000661 0.000030 Ang= -0.65 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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= 8227008. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1275 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 22. Iteration 1 A^-1*A deviation from orthogonality is 3.90D-15 for 1122 1057. Error on total polarization charges = 0.02650 SCF Done: E(RB3LYP) = -2916.06679771 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0015 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 -0.002731306 -0.003062704 0.000477653 2 6 0.001008299 0.000516601 0.000377187 3 6 -0.000093589 -0.002264016 -0.000666023 4 6 -0.000616255 0.000423050 0.000401035 5 1 0.000189418 0.000963149 -0.000216484 6 1 0.000351396 -0.000515432 0.000070842 7 1 -0.000001514 0.001722720 0.000141075 8 1 -0.000277243 -0.000619487 -0.000108997 9 6 0.002622276 0.000381607 0.000652588 10 7 -0.001321028 -0.000181047 -0.000357904 11 1 0.000463865 0.000203533 -0.000160238 12 1 0.000997728 0.005114048 -0.000970292 13 6 -0.001181370 -0.003312589 0.000866493 14 7 0.000720419 0.000816862 -0.000410117 15 35 -0.000131096 -0.000186299 -0.000096818 ------------------------------------------------------------------- Cartesian Forces: Max 0.005114048 RMS 0.001349226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002724369 RMS 0.000717028 Search for a saddle point. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01057 0.01277 0.01652 0.01942 0.02678 Eigenvalues --- 0.04884 0.06594 0.07471 0.08068 0.09029 Eigenvalues --- 0.10833 0.14070 0.15036 0.15530 0.15962 Eigenvalues --- 0.15988 0.15999 0.16001 0.16465 0.21580 Eigenvalues --- 0.21970 0.21994 0.22143 0.24135 0.25075 Eigenvalues --- 0.35071 0.35240 0.35574 0.35600 0.35677 Eigenvalues --- 0.37185 0.37562 0.41826 0.50484 0.53311 Eigenvalues --- 1.02173 1.06805 1.28362 5.56510 Eigenvectors required to have negative eigenvalues: R13 R4 D14 D16 D15 1 0.46617 -0.46012 0.34798 0.31465 0.28723 D4 D11 D13 D3 D12 1 0.21228 0.20856 0.17523 0.17396 0.14782 RFO step: Lambda0=1.367132557D-04 Lambda=-2.19292373D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03536001 RMS(Int)= 0.00066381 Iteration 2 RMS(Cart)= 0.00072104 RMS(Int)= 0.00001738 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00001738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73580 -0.00008 0.00000 0.00518 0.00518 2.74099 R2 2.68487 -0.00129 0.00000 0.00007 0.00007 2.68493 R3 2.05573 0.00037 0.00000 0.00156 0.00156 2.05729 R4 2.76380 0.00272 0.00000 -0.02534 -0.02534 2.73846 R5 2.56550 -0.00047 0.00000 -0.00362 -0.00362 2.56188 R6 2.05359 0.00013 0.00000 0.00014 0.00014 2.05373 R7 2.74342 -0.00032 0.00000 0.00197 0.00197 2.74539 R8 2.04805 0.00019 0.00000 0.00038 0.00038 2.04843 R9 2.04481 0.00036 0.00000 0.00104 0.00104 2.04586 R10 2.04673 -0.00001 0.00000 -0.00022 -0.00022 2.04651 R11 4.02866 0.00011 0.00000 -0.00823 -0.00823 4.02043 R12 2.19295 0.00133 0.00000 0.00013 0.00013 2.19309 R13 2.54823 -0.00255 0.00000 0.02875 0.02875 2.57698 R14 2.18826 0.00079 0.00000 0.00221 0.00221 2.19048 A1 2.05231 0.00024 0.00000 -0.00211 -0.00216 2.05015 A2 2.05026 -0.00022 0.00000 -0.00663 -0.00667 2.04359 A3 1.79068 0.00028 0.00000 0.00969 0.00969 1.80038 A4 1.95978 0.00003 0.00000 -0.00214 -0.00219 1.95759 A5 1.80504 0.00022 0.00000 0.00762 0.00761 1.81265 A6 1.74454 -0.00061 0.00000 -0.00170 -0.00168 1.74286 A7 2.23232 0.00012 0.00000 -0.00288 -0.00291 2.22941 A8 2.01806 -0.00026 0.00000 0.00079 0.00076 2.01882 A9 2.02787 0.00016 0.00000 0.00324 0.00322 2.03109 A10 2.18211 0.00005 0.00000 -0.00006 -0.00010 2.18201 A11 2.06157 -0.00009 0.00000 0.00039 0.00035 2.06192 A12 2.03866 0.00006 0.00000 0.00031 0.00027 2.03893 A13 2.02815 -0.00003 0.00000 -0.00047 -0.00048 2.02768 A14 2.00943 0.00047 0.00000 -0.00113 -0.00114 2.00829 A15 1.95871 -0.00042 0.00000 -0.00111 -0.00111 1.95760 A16 1.95188 -0.00035 0.00000 -0.00287 -0.00287 1.94901 A17 1.74671 0.00034 0.00000 0.00400 0.00400 1.75071 A18 1.72675 -0.00007 0.00000 0.00291 0.00291 1.72966 A19 3.07385 -0.00001 0.00000 -0.00008 -0.00008 3.07377 A20 3.14318 -0.00040 0.00000 -0.00334 -0.00334 3.13984 A21 3.29745 -0.00093 0.00000 -0.00631 -0.00631 3.29114 A22 3.12170 0.00072 0.00000 0.00607 0.00607 3.12777 A23 3.17555 -0.00115 0.00000 -0.00531 -0.00531 3.17024 A24 3.30261 -0.00122 0.00000 -0.00186 -0.00186 3.30075 D1 2.84626 -0.00012 0.00000 -0.00682 -0.00681 2.83945 D2 -0.40694 0.00011 0.00000 0.00633 0.00633 -0.40060 D3 0.42138 -0.00019 0.00000 0.00918 0.00915 0.43053 D4 -2.83182 0.00004 0.00000 0.02232 0.02229 -2.80952 D5 -1.47077 0.00045 0.00000 0.00789 0.00791 -1.46287 D6 1.55922 0.00068 0.00000 0.02104 0.02105 1.58026 D7 -0.07623 0.00031 0.00000 0.01376 0.01376 -0.06247 D8 3.11119 -0.00024 0.00000 -0.00384 -0.00383 3.10736 D9 -3.10568 0.00010 0.00000 0.00069 0.00068 -3.10500 D10 0.08173 -0.00045 0.00000 -0.01691 -0.01691 0.06482 D11 0.20907 0.00035 0.00000 0.03958 0.03958 0.24865 D12 2.53964 0.00029 0.00000 0.03325 0.03326 2.57290 D13 -1.78617 0.00022 0.00000 0.03550 0.03550 -1.75067 D14 -2.97780 0.00088 0.00000 0.05696 0.05696 -2.92084 D15 -0.64723 0.00083 0.00000 0.05064 0.05064 -0.59659 D16 1.31014 0.00075 0.00000 0.05288 0.05288 1.36302 Item Value Threshold Converged? Maximum Force 0.002724 0.000450 NO RMS Force 0.000717 0.000300 NO Maximum Displacement 0.163405 0.001800 NO RMS Displacement 0.035454 0.001200 NO Predicted change in Energy=-4.079172D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002821 0.005297 -0.009213 2 6 0 0.006279 0.002671 1.441225 3 6 0 1.083570 -0.006326 2.264181 4 6 0 2.466374 -0.089509 1.826513 5 1 0 2.646031 0.091581 0.774373 6 1 0 3.177542 0.437827 2.450188 7 1 0 0.910140 0.025718 3.333722 8 1 0 -0.964828 0.104922 1.918296 9 6 0 -1.213068 -0.360221 -0.657585 10 7 0 -2.201361 -0.586857 -1.222160 11 1 0 0.871992 -0.404470 -0.511210 12 1 0 0.156933 1.407691 -0.337461 13 6 0 0.286027 2.736191 -0.616812 14 7 0 0.168920 3.863878 -0.858131 15 35 0 3.250198 -2.058548 2.013196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450469 0.000000 3 C 2.519662 1.355689 0.000000 4 C 3.078279 2.491789 1.452797 0.000000 5 H 2.763669 2.724131 2.161110 1.082621 0.000000 6 H 4.043568 3.356230 2.148626 1.082965 1.791855 7 H 3.465418 2.097389 1.083985 2.169520 3.093205 8 H 2.156542 1.086785 2.080372 3.437932 3.787749 9 C 1.420805 2.454282 3.733162 4.447732 4.140927 10 N 2.579819 3.509250 4.825180 5.597278 5.286174 11 H 1.088672 2.174218 2.811774 2.847140 2.246332 12 H 1.449130 2.271673 3.102682 3.501130 3.027199 13 C 2.812542 3.433061 4.056796 4.325313 3.807753 14 N 3.954593 4.496934 5.056075 5.302347 4.799102 15 Br 4.351060 3.885716 2.994810 2.127521 2.553968 6 7 8 9 10 6 H 0.000000 7 H 2.468112 0.000000 8 H 4.189626 2.350576 0.000000 9 C 5.438068 4.537344 2.629286 0.000000 10 N 6.593081 5.550923 3.445292 1.160531 0.000000 11 H 3.846414 3.869110 3.088023 2.090659 3.159780 12 H 4.223234 3.994340 2.836194 2.259401 3.212860 13 C 4.801024 4.831449 3.861993 3.440452 4.194782 14 N 5.633348 5.731711 4.808709 4.448946 5.055670 15 Br 2.535376 3.400563 4.738782 5.471575 6.507911 11 12 13 14 15 11 H 0.000000 12 H 1.955869 0.000000 13 C 3.196601 1.363677 0.000000 14 N 4.339754 2.510796 1.159150 0.000000 15 Br 3.842456 5.206601 6.220352 7.267319 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.572095 0.654170 -0.155918 2 6 0 0.883625 0.397200 1.094616 3 6 0 -0.219921 -0.364894 1.292834 4 6 0 -0.977001 -1.024740 0.243046 5 1 0 -0.495755 -1.088947 -0.724605 6 1 0 -1.430985 -1.966021 0.527126 7 1 0 -0.588650 -0.476854 2.306011 8 1 0 1.361298 0.796037 1.985604 9 6 0 2.462248 1.760742 -0.198520 10 7 0 3.247705 2.613376 -0.252429 11 1 0 0.989693 0.560155 -1.070891 12 1 0 2.441801 -0.496461 -0.296053 13 6 0 3.265544 -1.579083 -0.390873 14 7 0 4.116549 -2.365756 -0.367127 15 35 0 -2.735621 0.053668 -0.277183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5463499 0.3908853 0.3359882 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 531.7275251213 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 1.572095 0.654170 -0.155918 2 C 2 1.9255 1.100 0.883625 0.397200 1.094616 3 C 3 1.9255 1.100 -0.219921 -0.364894 1.292834 4 C 4 1.9255 1.100 -0.977001 -1.024740 0.243046 5 H 5 1.4430 1.100 -0.495755 -1.088947 -0.724605 6 H 6 1.4430 1.100 -1.430985 -1.966021 0.527126 7 H 7 1.4430 1.100 -0.588650 -0.476854 2.306011 8 H 8 1.4430 1.100 1.361298 0.796037 1.985604 9 C 9 1.9255 1.100 2.462248 1.760742 -0.198520 10 N 10 1.8300 1.100 3.247705 2.613376 -0.252429 11 H 11 1.4430 1.100 0.989693 0.560155 -1.070891 12 H 12 1.4430 1.100 2.441801 -0.496461 -0.296053 13 C 13 1.9255 1.100 3.265544 -1.579083 -0.390873 14 N 14 1.8300 1.100 4.116549 -2.365756 -0.367127 15 Br 15 2.0945 1.100 -2.735621 0.053668 -0.277183 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 7.23D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 0.001805 0.000266 -0.000473 Ang= 0.22 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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= 8246892. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 1.52D-15 for 1296 220. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 909. Iteration 1 A^-1*A deviation from orthogonality is 4.33D-14 for 1078 1063. Error on total polarization charges = 0.02647 SCF Done: E(RB3LYP) = -2916.06686169 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0015 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 -0.001076449 -0.001489437 0.000302935 2 6 0.000124426 -0.000047009 -0.000200004 3 6 0.000225876 -0.000977329 -0.000109257 4 6 -0.000346073 0.000235228 0.000082469 5 1 0.000090732 0.000466786 0.000070231 6 1 0.000175370 -0.000261054 0.000111928 7 1 0.000059332 0.000924324 0.000022698 8 1 -0.000079143 -0.000243380 -0.000081599 9 6 0.001128289 0.000220659 0.000262406 10 7 -0.000517580 -0.000090274 -0.000114970 11 1 0.000073793 0.000138194 -0.000059770 12 1 0.000539988 0.002831925 -0.000553194 13 6 -0.001146887 -0.000777256 0.000479052 14 7 0.000779591 -0.000824255 -0.000102920 15 35 -0.000031265 -0.000107123 -0.000110006 ------------------------------------------------------------------- Cartesian Forces: Max 0.002831925 RMS 0.000663264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001656534 RMS 0.000431820 Search for a saddle point. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00283 0.01192 0.01639 0.01938 0.02673 Eigenvalues --- 0.04239 0.06593 0.07471 0.07700 0.08272 Eigenvalues --- 0.10690 0.14054 0.14882 0.15507 0.15951 Eigenvalues --- 0.15990 0.16000 0.16001 0.16467 0.21566 Eigenvalues --- 0.21961 0.21992 0.22140 0.24122 0.25075 Eigenvalues --- 0.35069 0.35240 0.35573 0.35598 0.35676 Eigenvalues --- 0.37172 0.37562 0.41743 0.50413 0.53310 Eigenvalues --- 1.01641 1.06697 1.28321 5.56513 Eigenvectors required to have negative eigenvalues: R4 R13 D14 D16 D15 1 -0.39452 0.38771 0.38382 0.34960 0.32282 D11 D4 D13 D3 D12 1 0.23863 0.21282 0.20441 0.19360 0.17763 RFO step: Lambda0=3.368929693D-05 Lambda=-1.09618869D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03524693 RMS(Int)= 0.00064836 Iteration 2 RMS(Cart)= 0.00070228 RMS(Int)= 0.00000791 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74099 -0.00021 0.00000 0.00322 0.00322 2.74421 R2 2.68493 -0.00062 0.00000 0.00004 0.00004 2.68497 R3 2.05729 0.00003 0.00000 0.00050 0.00050 2.05779 R4 2.73846 0.00127 0.00000 -0.01870 -0.01870 2.71976 R5 2.56188 0.00016 0.00000 -0.00166 -0.00166 2.56022 R6 2.05373 0.00001 0.00000 -0.00015 -0.00015 2.05358 R7 2.74539 -0.00019 0.00000 0.00131 0.00131 2.74670 R8 2.04843 0.00004 0.00000 0.00001 0.00001 2.04844 R9 2.04586 0.00003 0.00000 0.00015 0.00015 2.04601 R10 2.04651 0.00004 0.00000 -0.00011 -0.00011 2.04640 R11 4.02043 0.00008 0.00000 -0.00558 -0.00558 4.01485 R12 2.19309 0.00052 0.00000 -0.00006 -0.00006 2.19302 R13 2.57698 -0.00166 0.00000 0.01569 0.01569 2.59267 R14 2.19048 -0.00086 0.00000 -0.00006 -0.00006 2.19041 A1 2.05015 0.00008 0.00000 -0.00204 -0.00206 2.04809 A2 2.04359 -0.00003 0.00000 -0.00411 -0.00412 2.03947 A3 1.80038 0.00013 0.00000 0.00721 0.00721 1.80759 A4 1.95759 -0.00002 0.00000 -0.00138 -0.00141 1.95618 A5 1.81265 0.00013 0.00000 0.00600 0.00599 1.81864 A6 1.74286 -0.00034 0.00000 -0.00270 -0.00269 1.74017 A7 2.22941 0.00013 0.00000 -0.00197 -0.00198 2.22744 A8 2.01882 -0.00016 0.00000 0.00033 0.00033 2.01915 A9 2.03109 0.00003 0.00000 0.00208 0.00208 2.03317 A10 2.18201 0.00013 0.00000 0.00053 0.00051 2.18253 A11 2.06192 -0.00004 0.00000 0.00055 0.00053 2.06245 A12 2.03893 -0.00008 0.00000 -0.00080 -0.00082 2.03810 A13 2.02768 0.00001 0.00000 0.00003 0.00003 2.02771 A14 2.00829 0.00015 0.00000 -0.00220 -0.00220 2.00609 A15 1.95760 -0.00008 0.00000 0.00020 0.00020 1.95780 A16 1.94901 -0.00014 0.00000 -0.00174 -0.00174 1.94727 A17 1.75071 0.00008 0.00000 0.00218 0.00218 1.75290 A18 1.72966 -0.00004 0.00000 0.00265 0.00265 1.73231 A19 3.07377 0.00004 0.00000 0.00026 0.00026 3.07403 A20 3.13984 -0.00037 0.00000 -0.00364 -0.00364 3.13620 A21 3.29114 -0.00069 0.00000 -0.00749 -0.00749 3.28365 A22 3.12777 0.00032 0.00000 0.00537 0.00537 3.13315 A23 3.17024 -0.00094 0.00000 -0.00569 -0.00569 3.16455 A24 3.30075 -0.00113 0.00000 -0.00213 -0.00213 3.29862 D1 2.83945 0.00002 0.00000 0.00078 0.00078 2.84024 D2 -0.40060 0.00007 0.00000 0.00655 0.00655 -0.39405 D3 0.43053 -0.00003 0.00000 0.01146 0.01145 0.44198 D4 -2.80952 0.00001 0.00000 0.01724 0.01722 -2.79230 D5 -1.46287 0.00031 0.00000 0.01196 0.01197 -1.45089 D6 1.58026 0.00035 0.00000 0.01774 0.01774 1.59801 D7 -0.06247 0.00016 0.00000 0.00969 0.00970 -0.05277 D8 3.10736 -0.00013 0.00000 -0.00247 -0.00247 3.10488 D9 -3.10500 0.00013 0.00000 0.00397 0.00397 -3.10103 D10 0.06482 -0.00016 0.00000 -0.00819 -0.00820 0.05662 D11 0.24865 0.00022 0.00000 0.04233 0.04233 0.29098 D12 2.57290 0.00018 0.00000 0.03720 0.03720 2.61010 D13 -1.75067 0.00016 0.00000 0.03932 0.03932 -1.71136 D14 -2.92084 0.00050 0.00000 0.05437 0.05436 -2.86647 D15 -0.59659 0.00046 0.00000 0.04924 0.04924 -0.54735 D16 1.36302 0.00045 0.00000 0.05136 0.05135 1.41438 Item Value Threshold Converged? Maximum Force 0.001657 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.161958 0.001800 NO RMS Displacement 0.035335 0.001200 NO Predicted change in Energy=-3.793131D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007821 0.002472 -0.003190 2 6 0 -0.000447 -0.002297 1.448955 3 6 0 1.076810 -0.007411 2.270539 4 6 0 2.460973 -0.071851 1.831699 5 1 0 2.643147 0.160695 0.790075 6 1 0 3.169544 0.427318 2.480885 7 1 0 0.904679 0.024546 3.340296 8 1 0 -0.972929 0.088977 1.925275 9 6 0 -1.217121 -0.367279 -0.650976 10 7 0 -2.207226 -0.596816 -1.211117 11 1 0 0.866889 -0.413421 -0.500883 12 1 0 0.160938 1.392224 -0.337108 13 6 0 0.308839 2.724764 -0.628294 14 7 0 0.214194 3.853464 -0.874526 15 35 0 3.241462 -2.045540 1.927491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452171 0.000000 3 C 2.519199 1.354810 0.000000 4 C 3.076895 2.491970 1.453492 0.000000 5 H 2.771630 2.729336 2.161815 1.082703 0.000000 6 H 4.055462 3.361293 2.147736 1.082906 1.790815 7 H 3.465839 2.096936 1.083988 2.169610 3.089407 8 H 2.158215 1.086707 2.080848 3.438939 3.790755 9 C 1.420826 2.454224 3.731872 4.447395 4.154160 10 N 2.579848 3.507037 4.822263 5.596999 5.301387 11 H 1.088937 2.173283 2.808859 2.845823 2.269642 12 H 1.439233 2.271730 3.098003 3.483877 2.991415 13 C 2.811032 3.442018 4.056821 4.301663 3.746360 14 N 3.954574 4.506832 5.053899 5.270652 4.723055 15 Br 4.298806 3.861841 2.992886 2.124567 2.553267 6 7 8 9 10 6 H 0.000000 7 H 2.455693 0.000000 8 H 4.193239 2.351988 0.000000 9 C 5.448188 4.537158 2.627711 0.000000 10 N 6.602225 5.548459 3.439587 1.160498 0.000000 11 H 3.860052 3.866251 3.086029 2.089917 3.160419 12 H 4.233655 3.993369 2.846486 2.256858 3.213779 13 C 4.809250 4.836932 3.887289 3.448159 4.207513 14 N 5.633059 5.736036 4.839371 4.462433 5.077555 15 Br 2.535043 3.426635 4.724115 5.417012 6.452741 11 12 13 14 15 11 H 0.000000 12 H 1.945647 0.000000 13 C 3.189962 1.371979 0.000000 14 N 4.332658 2.519793 1.159117 0.000000 15 Br 3.768211 5.141621 6.155333 7.198188 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.552100 0.654858 -0.142262 2 6 0 0.874144 0.410759 1.118529 3 6 0 -0.223935 -0.353342 1.332729 4 6 0 -0.979062 -1.038548 0.296914 5 1 0 -0.482685 -1.154936 -0.658235 6 1 0 -1.456210 -1.958091 0.612280 7 1 0 -0.584526 -0.457404 2.349673 8 1 0 1.354171 0.827495 1.999913 9 6 0 2.437405 1.764486 -0.203157 10 7 0 3.218997 2.619909 -0.267339 11 1 0 0.956137 0.556467 -1.048314 12 1 0 2.410812 -0.490500 -0.291132 13 6 0 3.230038 -1.585429 -0.402157 14 7 0 4.069899 -2.384247 -0.393629 15 35 0 -2.701832 0.054589 -0.295456 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5168096 0.3982451 0.3416623 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 533.1337445365 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 1.552100 0.654858 -0.142262 2 C 2 1.9255 1.100 0.874144 0.410759 1.118529 3 C 3 1.9255 1.100 -0.223935 -0.353342 1.332729 4 C 4 1.9255 1.100 -0.979062 -1.038548 0.296914 5 H 5 1.4430 1.100 -0.482685 -1.154936 -0.658235 6 H 6 1.4430 1.100 -1.456210 -1.958091 0.612280 7 H 7 1.4430 1.100 -0.584526 -0.457404 2.349673 8 H 8 1.4430 1.100 1.354171 0.827495 1.999913 9 C 9 1.9255 1.100 2.437405 1.764486 -0.203157 10 N 10 1.8300 1.100 3.218997 2.619909 -0.267339 11 H 11 1.4430 1.100 0.956137 0.556467 -1.048314 12 H 12 1.4430 1.100 2.410812 -0.490500 -0.291132 13 C 13 1.9255 1.100 3.230038 -1.585429 -0.402157 14 N 14 1.8300 1.100 4.069899 -2.384247 -0.393629 15 Br 15 2.0945 1.100 -2.701832 0.054589 -0.295456 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 7.23D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002056 0.000179 0.000458 Ang= 0.24 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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= 8207148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 28. Iteration 1 A*A^-1 deviation from orthogonality is 1.21D-15 for 1316 3. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 1.32D-15 for 1002 788. Error on total polarization charges = 0.02645 SCF Done: E(RB3LYP) = -2916.06691551 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0015 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 -0.000138616 -0.000978204 0.000430242 2 6 -0.000185152 -0.000057388 -0.000486852 3 6 0.000285488 -0.000130763 0.000056215 4 6 -0.000295231 0.000228549 0.000056824 5 1 0.000056679 0.000096071 0.000013104 6 1 0.000082682 -0.000100937 0.000075283 7 1 -0.000007715 0.000317024 0.000013772 8 1 -0.000026736 -0.000117598 0.000010113 9 6 0.000262099 0.000148139 0.000113932 10 7 -0.000120428 -0.000052074 -0.000082589 11 1 0.000004976 0.000018650 -0.000051125 12 1 0.000283521 0.001490226 -0.000312625 13 6 -0.000977564 -0.000468424 0.000547098 14 7 0.000669273 -0.000223675 -0.000276117 15 35 0.000106725 -0.000169598 -0.000107276 ------------------------------------------------------------------- Cartesian Forces: Max 0.001490226 RMS 0.000378907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001139585 RMS 0.000275741 Search for a saddle point. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03682 0.00419 0.01393 0.01977 0.01999 Eigenvalues --- 0.02676 0.06228 0.06609 0.07474 0.08191 Eigenvalues --- 0.10591 0.13947 0.14582 0.15487 0.15939 Eigenvalues --- 0.15991 0.15997 0.16000 0.16451 0.21524 Eigenvalues --- 0.21947 0.21992 0.22140 0.24056 0.25075 Eigenvalues --- 0.35067 0.35239 0.35569 0.35595 0.35674 Eigenvalues --- 0.37085 0.37565 0.41446 0.49989 0.53317 Eigenvalues --- 0.97530 1.06932 1.28163 5.56496 Eigenvectors required to have negative eigenvalues: R13 R4 D3 D4 R11 1 0.68163 -0.64269 0.15195 0.14022 -0.13031 A6 D2 R1 A3 A21 1 0.11209 -0.08110 0.07864 0.07632 0.06962 RFO step: Lambda0=3.796708564D-05 Lambda=-6.07546692D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03561440 RMS(Int)= 0.00058315 Iteration 2 RMS(Cart)= 0.00063801 RMS(Int)= 0.00000637 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74421 -0.00037 0.00000 0.00223 0.00223 2.74644 R2 2.68497 -0.00016 0.00000 0.00111 0.00111 2.68608 R3 2.05779 0.00002 0.00000 0.00051 0.00051 2.05831 R4 2.71976 0.00079 0.00000 -0.02073 -0.02073 2.69903 R5 2.56022 0.00023 0.00000 -0.00134 -0.00134 2.55888 R6 2.05358 0.00002 0.00000 -0.00009 -0.00009 2.05349 R7 2.74670 -0.00008 0.00000 0.00146 0.00146 2.74816 R8 2.04844 0.00002 0.00000 0.00003 0.00003 2.04847 R9 2.04601 0.00002 0.00000 0.00018 0.00018 2.04619 R10 2.04640 0.00004 0.00000 -0.00010 -0.00010 2.04630 R11 4.01485 0.00019 0.00000 -0.00366 -0.00366 4.01119 R12 2.19302 0.00015 0.00000 -0.00032 -0.00032 2.19271 R13 2.59267 -0.00075 0.00000 0.02162 0.02162 2.61429 R14 2.19041 -0.00021 0.00000 0.00042 0.00042 2.19083 A1 2.04809 0.00010 0.00000 -0.00237 -0.00240 2.04570 A2 2.03947 0.00002 0.00000 -0.00351 -0.00352 2.03595 A3 1.80759 -0.00002 0.00000 0.00613 0.00614 1.81372 A4 1.95618 -0.00005 0.00000 -0.00198 -0.00201 1.95417 A5 1.81864 0.00004 0.00000 0.00507 0.00507 1.82370 A6 1.74017 -0.00012 0.00000 -0.00027 -0.00027 1.73990 A7 2.22744 -0.00008 0.00000 -0.00323 -0.00323 2.22421 A8 2.01915 0.00005 0.00000 0.00165 0.00165 2.02080 A9 2.03317 0.00003 0.00000 0.00185 0.00185 2.03502 A10 2.18253 -0.00001 0.00000 -0.00025 -0.00026 2.18227 A11 2.06245 -0.00001 0.00000 0.00057 0.00056 2.06301 A12 2.03810 0.00002 0.00000 -0.00022 -0.00022 2.03788 A13 2.02771 0.00000 0.00000 -0.00003 -0.00003 2.02768 A14 2.00609 0.00001 0.00000 -0.00281 -0.00282 2.00328 A15 1.95780 0.00018 0.00000 0.00190 0.00190 1.95970 A16 1.94727 -0.00002 0.00000 -0.00087 -0.00088 1.94639 A17 1.75290 -0.00013 0.00000 -0.00002 -0.00002 1.75288 A18 1.73231 -0.00007 0.00000 0.00288 0.00288 1.73519 A19 3.07403 0.00003 0.00000 0.00034 0.00034 3.07437 A20 3.13620 -0.00032 0.00000 -0.00387 -0.00387 3.13234 A21 3.28365 -0.00055 0.00000 -0.00806 -0.00806 3.27559 A22 3.13315 -0.00002 0.00000 0.00529 0.00529 3.13843 A23 3.16455 -0.00076 0.00000 -0.00578 -0.00578 3.15877 A24 3.29862 -0.00114 0.00000 -0.00271 -0.00271 3.29590 D1 2.84024 0.00008 0.00000 0.00605 0.00606 2.84630 D2 -0.39405 0.00008 0.00000 0.00985 0.00986 -0.38419 D3 0.44198 0.00002 0.00000 0.01721 0.01719 0.45918 D4 -2.79230 0.00002 0.00000 0.02100 0.02099 -2.77131 D5 -1.45089 0.00017 0.00000 0.01525 0.01525 -1.43564 D6 1.59801 0.00017 0.00000 0.01905 0.01905 1.61706 D7 -0.05277 0.00007 0.00000 0.00804 0.00804 -0.04472 D8 3.10488 -0.00001 0.00000 0.00036 0.00036 3.10524 D9 -3.10103 0.00007 0.00000 0.00423 0.00423 -3.09680 D10 0.05662 -0.00002 0.00000 -0.00345 -0.00345 0.05317 D11 0.29098 0.00009 0.00000 0.03941 0.03941 0.33039 D12 2.61010 0.00007 0.00000 0.03492 0.03492 2.64502 D13 -1.71136 0.00012 0.00000 0.03807 0.03807 -1.67329 D14 -2.86647 0.00018 0.00000 0.04700 0.04700 -2.81947 D15 -0.54735 0.00016 0.00000 0.04251 0.04251 -0.50484 D16 1.41438 0.00021 0.00000 0.04566 0.04566 1.46004 Item Value Threshold Converged? Maximum Force 0.001140 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.159407 0.001800 NO RMS Displacement 0.035726 0.001200 NO Predicted change in Energy=-1.174478D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012942 -0.002666 0.003144 2 6 0 -0.008637 -0.009062 1.456475 3 6 0 1.068960 -0.007510 2.276455 4 6 0 2.453918 -0.052153 1.835121 5 1 0 2.636227 0.227124 0.804967 6 1 0 3.159537 0.421775 2.505992 7 1 0 0.898366 0.021665 3.346552 8 1 0 -0.982253 0.071032 1.932386 9 6 0 -1.222482 -0.373505 -0.644857 10 7 0 -2.214630 -0.603199 -1.200958 11 1 0 0.860316 -0.427768 -0.489892 12 1 0 0.166245 1.373399 -0.334897 13 6 0 0.335525 2.712698 -0.637344 14 7 0 0.265769 3.842650 -0.887159 15 35 0 3.238010 -2.024635 1.843137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453352 0.000000 3 C 2.517634 1.354099 0.000000 4 C 3.073107 2.491868 1.454262 0.000000 5 H 2.777377 2.734145 2.162557 1.082797 0.000000 6 H 4.063130 3.365180 2.146505 1.082855 1.790315 7 H 3.465466 2.096661 1.084003 2.170165 3.085779 8 H 2.160318 1.086662 2.081353 3.439754 3.793262 9 C 1.421412 2.453943 3.730781 4.446288 4.165619 10 N 2.580297 3.504477 4.819669 5.596139 5.314507 11 H 1.089209 2.172266 2.805856 2.843649 2.293339 12 H 1.428263 2.269537 3.088845 3.460437 2.951957 13 C 2.811558 3.451160 4.053108 4.271425 3.681246 14 N 3.956865 4.517036 5.047505 5.231472 4.642672 15 Br 4.247661 3.840932 2.993549 2.122628 2.551540 6 7 8 9 10 6 H 0.000000 7 H 2.445307 0.000000 8 H 4.196007 2.353514 0.000000 9 C 5.455494 4.537125 2.626310 0.000000 10 N 6.608610 5.546264 3.433830 1.160330 0.000000 11 H 3.870848 3.862867 3.084039 2.089260 3.160963 12 H 4.235096 3.989518 2.855833 2.253067 3.213342 13 C 4.806655 4.840442 3.913879 3.457179 4.220915 14 N 5.620477 5.737981 4.871602 4.477674 5.100629 15 Br 2.535835 3.452758 4.712792 5.367712 6.404552 11 12 13 14 15 11 H 0.000000 12 H 1.936482 0.000000 13 C 3.187425 1.383420 0.000000 14 N 4.329871 2.532213 1.159339 0.000000 15 Br 3.694108 5.072101 6.084367 7.121360 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.532510 0.657934 -0.129950 2 6 0 0.866534 0.430673 1.141687 3 6 0 -0.226118 -0.334830 1.373422 4 6 0 -0.979526 -1.045299 0.352400 5 1 0 -0.470021 -1.211128 -0.588533 6 1 0 -1.477669 -1.942551 0.697894 7 1 0 -0.580200 -0.426686 2.393839 8 1 0 1.349667 0.865328 2.012602 9 6 0 2.418328 1.766635 -0.210711 10 7 0 3.199889 2.620910 -0.286485 11 1 0 0.921462 0.558533 -1.026117 12 1 0 2.375091 -0.484774 -0.285552 13 6 0 3.186536 -1.598135 -0.411385 14 7 0 4.011057 -2.413122 -0.416650 15 35 0 -2.668130 0.054997 -0.313571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4859433 0.4059591 0.3475611 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 534.4983785124 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 1.532510 0.657934 -0.129950 2 C 2 1.9255 1.100 0.866534 0.430673 1.141687 3 C 3 1.9255 1.100 -0.226118 -0.334830 1.373422 4 C 4 1.9255 1.100 -0.979526 -1.045299 0.352400 5 H 5 1.4430 1.100 -0.470021 -1.211128 -0.588533 6 H 6 1.4430 1.100 -1.477669 -1.942551 0.697894 7 H 7 1.4430 1.100 -0.580200 -0.426686 2.393839 8 H 8 1.4430 1.100 1.349667 0.865328 2.012602 9 C 9 1.9255 1.100 2.418328 1.766635 -0.210711 10 N 10 1.8300 1.100 3.199889 2.620910 -0.286485 11 H 11 1.4430 1.100 0.921462 0.558533 -1.026117 12 H 12 1.4430 1.100 2.375091 -0.484774 -0.285552 13 C 13 1.9255 1.100 3.186536 -1.598135 -0.411385 14 N 14 1.8300 1.100 4.011057 -2.413122 -0.416650 15 Br 15 2.0945 1.100 -2.668130 0.054997 -0.313571 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 7.19D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999994 0.003184 0.000089 0.001188 Ang= 0.39 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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= 8167500. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 554. Iteration 1 A*A^-1 deviation from orthogonality is 1.43D-15 for 1040 368. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1475. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 941 87. Error on total polarization charges = 0.02641 SCF Done: E(RB3LYP) = -2916.06693240 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0015 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 0.000437031 -0.000073745 -0.000072450 2 6 -0.000209100 0.000015659 -0.000178921 3 6 0.000190582 0.000216186 0.000088789 4 6 -0.000168433 0.000194372 0.000051205 5 1 0.000016053 -0.000145010 -0.000022920 6 1 0.000085483 -0.000007619 0.000006443 7 1 -0.000019791 -0.000101347 -0.000009803 8 1 0.000024198 -0.000040419 0.000024233 9 6 -0.000337582 0.000105619 0.000101284 10 7 0.000177724 -0.000037719 -0.000108445 11 1 -0.000040632 -0.000035952 0.000021836 12 1 0.000002699 -0.000150836 -0.000055819 13 6 -0.000886551 0.000190986 0.000550328 14 7 0.000644586 -0.000047698 -0.000361644 15 35 0.000083735 -0.000082477 -0.000034116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000886551 RMS 0.000229900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001193106 RMS 0.000211406 Search for a saddle point. Step number 7 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04211 0.00372 0.01293 0.01988 0.02022 Eigenvalues --- 0.02673 0.06215 0.06611 0.07470 0.08219 Eigenvalues --- 0.10607 0.13922 0.14504 0.15494 0.15943 Eigenvalues --- 0.15991 0.15993 0.15999 0.16433 0.21529 Eigenvalues --- 0.21953 0.21990 0.22130 0.24027 0.25073 Eigenvalues --- 0.35070 0.35239 0.35567 0.35596 0.35674 Eigenvalues --- 0.37054 0.37583 0.41447 0.49889 0.53333 Eigenvalues --- 0.95383 1.08409 1.28161 5.56438 Eigenvectors required to have negative eigenvalues: R13 R4 R11 D3 D4 1 0.68256 -0.64299 -0.13561 0.12367 0.11982 A6 A21 D2 D1 R1 1 0.10892 0.09428 -0.08873 -0.08488 0.08337 RFO step: Lambda0=1.320062935D-08 Lambda=-5.83608273D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00828125 RMS(Int)= 0.00002067 Iteration 2 RMS(Cart)= 0.00002642 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74644 -0.00007 0.00000 -0.00006 -0.00006 2.74637 R2 2.68608 0.00012 0.00000 0.00032 0.00032 2.68640 R3 2.05831 -0.00003 0.00000 -0.00004 -0.00004 2.05827 R4 2.69903 -0.00006 0.00000 -0.00130 -0.00130 2.69772 R5 2.55888 0.00019 0.00000 0.00020 0.00020 2.55908 R6 2.05349 -0.00001 0.00000 -0.00006 -0.00006 2.05344 R7 2.74816 0.00000 0.00000 -0.00007 -0.00007 2.74809 R8 2.04847 -0.00001 0.00000 -0.00003 -0.00003 2.04844 R9 2.04619 -0.00001 0.00000 -0.00000 -0.00000 2.04619 R10 2.04630 0.00005 0.00000 -0.00002 -0.00002 2.04628 R11 4.01119 0.00011 0.00000 0.00103 0.00103 4.01222 R12 2.19271 -0.00009 0.00000 -0.00009 -0.00009 2.19262 R13 2.61429 0.00008 0.00000 0.00135 0.00135 2.61564 R14 2.19083 -0.00001 0.00000 -0.00012 -0.00012 2.19071 A1 2.04570 0.00016 0.00000 0.00021 0.00021 2.04591 A2 2.03595 -0.00005 0.00000 -0.00029 -0.00029 2.03566 A3 1.81372 -0.00006 0.00000 -0.00007 -0.00007 1.81366 A4 1.95417 -0.00006 0.00000 0.00007 0.00007 1.95423 A5 1.82370 -0.00004 0.00000 0.00028 0.00028 1.82399 A6 1.73990 0.00003 0.00000 -0.00021 -0.00021 1.73969 A7 2.22421 -0.00013 0.00000 -0.00100 -0.00100 2.22321 A8 2.02080 0.00010 0.00000 0.00076 0.00076 2.02156 A9 2.03502 0.00003 0.00000 0.00031 0.00031 2.03533 A10 2.18227 -0.00004 0.00000 -0.00031 -0.00031 2.18196 A11 2.06301 0.00000 0.00000 0.00015 0.00015 2.06316 A12 2.03788 0.00004 0.00000 0.00016 0.00016 2.03804 A13 2.02768 0.00000 0.00000 0.00024 0.00024 2.02792 A14 2.00328 0.00006 0.00000 0.00000 0.00000 2.00328 A15 1.95970 0.00012 0.00000 0.00071 0.00071 1.96041 A16 1.94639 0.00000 0.00000 0.00041 0.00041 1.94680 A17 1.75288 -0.00014 0.00000 -0.00151 -0.00151 1.75137 A18 1.73519 -0.00008 0.00000 -0.00007 -0.00007 1.73512 A19 3.07437 0.00003 0.00000 0.00028 0.00028 3.07465 A20 3.13234 -0.00031 0.00000 -0.00155 -0.00155 3.13078 A21 3.27559 -0.00045 0.00000 -0.00434 -0.00434 3.27125 A22 3.13843 -0.00037 0.00000 0.00100 0.00100 3.13943 A23 3.15877 -0.00057 0.00000 -0.00195 -0.00195 3.15683 A24 3.29590 -0.00119 0.00000 -0.00123 -0.00123 3.29467 D1 2.84630 0.00005 0.00000 0.00455 0.00455 2.85085 D2 -0.38419 0.00005 0.00000 0.00557 0.00557 -0.37862 D3 0.45918 0.00002 0.00000 0.00455 0.00455 0.46373 D4 -2.77131 0.00001 0.00000 0.00556 0.00556 -2.76575 D5 -1.43564 0.00004 0.00000 0.00496 0.00496 -1.43068 D6 1.61706 0.00003 0.00000 0.00598 0.00598 1.62303 D7 -0.04472 -0.00001 0.00000 0.00077 0.00077 -0.04395 D8 3.10524 0.00003 0.00000 0.00096 0.00096 3.10620 D9 -3.09680 -0.00001 0.00000 -0.00027 -0.00027 -3.09706 D10 0.05317 0.00003 0.00000 -0.00008 -0.00008 0.05309 D11 0.33039 -0.00005 0.00000 0.00634 0.00634 0.33672 D12 2.64502 0.00002 0.00000 0.00724 0.00724 2.65226 D13 -1.67329 0.00003 0.00000 0.00762 0.00762 -1.66566 D14 -2.81947 -0.00010 0.00000 0.00616 0.00616 -2.81331 D15 -0.50484 -0.00003 0.00000 0.00706 0.00706 -0.49778 D16 1.46004 -0.00001 0.00000 0.00744 0.00744 1.46748 Item Value Threshold Converged? Maximum Force 0.001193 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.030664 0.001800 NO RMS Displacement 0.008291 0.001200 NO Predicted change in Energy=-2.911439D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014842 -0.005663 0.004500 2 6 0 -0.011182 -0.011390 1.457802 3 6 0 1.066932 -0.006236 2.277262 4 6 0 2.451625 -0.046026 1.834752 5 1 0 2.633070 0.239865 0.806262 6 1 0 3.157081 0.424034 2.508492 7 1 0 0.896977 0.022005 3.347472 8 1 0 -0.984945 0.064988 1.933954 9 6 0 -1.224693 -0.374913 -0.644197 10 7 0 -2.217282 -0.603358 -1.199932 11 1 0 0.858078 -0.432407 -0.487668 12 1 0 0.167123 1.369248 -0.333845 13 6 0 0.342519 2.708239 -0.637445 14 7 0 0.281995 3.839061 -0.885427 15 35 0 3.239472 -2.017600 1.827141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453318 0.000000 3 C 2.517078 1.354205 0.000000 4 C 3.071629 2.491728 1.454226 0.000000 5 H 2.777507 2.734904 2.162682 1.082796 0.000000 6 H 4.063953 3.366220 2.146468 1.082844 1.790556 7 H 3.465204 2.096836 1.083988 2.170225 3.085324 8 H 2.160760 1.086632 2.081617 3.439793 3.793719 9 C 1.421581 2.454212 3.731272 4.446197 4.167028 10 N 2.580434 3.504405 4.820113 5.596303 5.316178 11 H 1.089188 2.172032 2.805367 2.842941 2.297129 12 H 1.427574 2.268910 3.085367 3.453225 2.942150 13 C 2.811594 3.451310 4.048292 4.259820 3.663849 14 N 3.957522 4.516929 5.040341 5.215416 4.619911 15 Br 4.237980 3.837714 2.994683 2.123173 2.550699 6 7 8 9 10 6 H 0.000000 7 H 2.444092 0.000000 8 H 4.197069 2.354041 0.000000 9 C 5.456896 4.537890 2.626376 0.000000 10 N 6.609971 5.546942 3.433159 1.160285 0.000000 11 H 3.872452 3.862163 3.083568 2.089436 3.161389 12 H 4.232276 3.987461 2.858543 2.252902 3.213513 13 C 4.799612 4.837648 3.919315 3.458615 4.223226 14 N 5.607781 5.732849 4.878286 4.481727 5.106895 15 Br 2.536258 3.458132 4.711081 5.360476 6.398392 11 12 13 14 15 11 H 0.000000 12 H 1.935728 0.000000 13 C 3.186203 1.384136 0.000000 14 N 4.328455 2.533262 1.159274 0.000000 15 Br 3.679975 5.057660 6.066307 7.099660 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.529111 0.660272 -0.127882 2 6 0 0.866184 0.436828 1.145984 3 6 0 -0.225101 -0.329629 1.381594 4 6 0 -0.978004 -1.044926 0.363626 5 1 0 -0.466903 -1.218705 -0.575003 6 1 0 -1.480207 -1.937924 0.714195 7 1 0 -0.578311 -0.418218 2.402586 8 1 0 1.349482 0.875836 2.014582 9 6 0 2.417817 1.766531 -0.213237 10 7 0 3.201317 2.618709 -0.291862 11 1 0 0.915007 0.561005 -1.021946 12 1 0 2.367330 -0.484688 -0.284163 13 6 0 3.173156 -1.602692 -0.412792 14 7 0 3.989975 -2.425291 -0.420174 15 35 0 -2.661269 0.055728 -0.316850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4785552 0.4077847 0.3488721 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 534.7701719769 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 1.529111 0.660272 -0.127882 2 C 2 1.9255 1.100 0.866184 0.436828 1.145984 3 C 3 1.9255 1.100 -0.225101 -0.329629 1.381594 4 C 4 1.9255 1.100 -0.978004 -1.044926 0.363626 5 H 5 1.4430 1.100 -0.466903 -1.218705 -0.575003 6 H 6 1.4430 1.100 -1.480207 -1.937924 0.714195 7 H 7 1.4430 1.100 -0.578311 -0.418218 2.402586 8 H 8 1.4430 1.100 1.349482 0.875836 2.014582 9 C 9 1.9255 1.100 2.417817 1.766531 -0.213237 10 N 10 1.8300 1.100 3.201317 2.618709 -0.291862 11 H 11 1.4430 1.100 0.915007 0.561005 -1.021946 12 H 12 1.4430 1.100 2.367330 -0.484688 -0.284163 13 C 13 1.9255 1.100 3.173156 -1.602692 -0.412792 14 N 14 1.8300 1.100 3.989975 -2.425291 -0.420174 15 Br 15 2.0945 1.100 -2.661269 0.055728 -0.316850 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 7.15D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000972 -0.000063 0.000701 Ang= 0.14 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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= 8187312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 1.39D-15 for 1203 96. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1486. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 941 86. Error on total polarization charges = 0.02640 SCF Done: E(RB3LYP) = -2916.06693756 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0015 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 0.000330751 -0.000045927 -0.000114510 2 6 -0.000124025 -0.000019642 -0.000135391 3 6 0.000164247 0.000190020 0.000044615 4 6 -0.000169107 0.000187249 0.000033744 5 1 0.000002337 -0.000108900 -0.000005940 6 1 0.000074964 0.000015599 -0.000021387 7 1 -0.000020782 -0.000141048 -0.000008606 8 1 0.000019578 0.000013687 0.000013569 9 6 -0.000259305 0.000100647 0.000241504 10 7 0.000161241 -0.000037750 -0.000166333 11 1 -0.000030345 -0.000020930 0.000009287 12 1 0.000038987 -0.000184135 -0.000130492 13 6 -0.000926567 0.000080599 0.000634691 14 7 0.000658643 0.000089249 -0.000405970 15 35 0.000079382 -0.000118717 0.000011220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926567 RMS 0.000234170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001241718 RMS 0.000212990 Search for a saddle point. Step number 8 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04304 0.00373 0.01193 0.01988 0.02008 Eigenvalues --- 0.02672 0.06215 0.06589 0.07469 0.08220 Eigenvalues --- 0.10605 0.13882 0.14402 0.15481 0.15942 Eigenvalues --- 0.15987 0.15992 0.15998 0.16374 0.21525 Eigenvalues --- 0.21952 0.21985 0.22117 0.24006 0.25074 Eigenvalues --- 0.35070 0.35239 0.35566 0.35596 0.35674 Eigenvalues --- 0.37035 0.37583 0.41442 0.49868 0.53330 Eigenvalues --- 0.94336 1.08789 1.28153 5.56341 Eigenvectors required to have negative eigenvalues: R13 R4 R11 D3 D4 1 0.68112 -0.64275 -0.13948 0.11606 0.11578 A6 A21 D2 D1 R1 1 0.10651 0.10398 -0.08941 -0.08913 0.08515 RFO step: Lambda0=1.569731400D-08 Lambda=-1.10094070D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01752638 RMS(Int)= 0.00008604 Iteration 2 RMS(Cart)= 0.00011755 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74637 -0.00006 0.00000 -0.00023 -0.00023 2.74614 R2 2.68640 0.00003 0.00000 0.00023 0.00023 2.68663 R3 2.05827 -0.00002 0.00000 -0.00007 -0.00007 2.05819 R4 2.69772 -0.00005 0.00000 -0.00273 -0.00273 2.69500 R5 2.55908 0.00013 0.00000 0.00031 0.00031 2.55938 R6 2.05344 -0.00001 0.00000 -0.00012 -0.00012 2.05331 R7 2.74809 -0.00003 0.00000 -0.00059 -0.00059 2.74750 R8 2.04844 -0.00001 0.00000 -0.00006 -0.00006 2.04838 R9 2.04619 -0.00002 0.00000 -0.00010 -0.00010 2.04609 R10 2.04628 0.00003 0.00000 -0.00016 -0.00016 2.04612 R11 4.01222 0.00014 0.00000 0.00396 0.00396 4.01618 R12 2.19262 -0.00005 0.00000 -0.00013 -0.00013 2.19249 R13 2.61564 0.00009 0.00000 0.00323 0.00323 2.61887 R14 2.19071 0.00014 0.00000 0.00002 0.00002 2.19073 A1 2.04591 0.00014 0.00000 0.00023 0.00023 2.04613 A2 2.03566 -0.00004 0.00000 -0.00033 -0.00033 2.03533 A3 1.81366 -0.00004 0.00000 -0.00039 -0.00039 1.81327 A4 1.95423 -0.00006 0.00000 0.00005 0.00005 1.95429 A5 1.82399 -0.00003 0.00000 0.00065 0.00065 1.82463 A6 1.73969 0.00002 0.00000 -0.00020 -0.00020 1.73950 A7 2.22321 -0.00006 0.00000 -0.00156 -0.00156 2.22165 A8 2.02156 0.00005 0.00000 0.00119 0.00119 2.02275 A9 2.03533 0.00001 0.00000 0.00039 0.00039 2.03572 A10 2.18196 -0.00001 0.00000 -0.00033 -0.00033 2.18162 A11 2.06316 -0.00001 0.00000 0.00010 0.00010 2.06326 A12 2.03804 0.00002 0.00000 0.00023 0.00023 2.03827 A13 2.02792 -0.00000 0.00000 0.00066 0.00066 2.02858 A14 2.00328 0.00006 0.00000 -0.00001 -0.00001 2.00327 A15 1.96041 0.00005 0.00000 0.00099 0.00099 1.96140 A16 1.94680 -0.00001 0.00000 0.00064 0.00064 1.94743 A17 1.75137 -0.00006 0.00000 -0.00216 -0.00216 1.74921 A18 1.73512 -0.00006 0.00000 -0.00056 -0.00056 1.73456 A19 3.07465 -0.00000 0.00000 0.00036 0.00036 3.07501 A20 3.13078 -0.00033 0.00000 -0.00400 -0.00400 3.12678 A21 3.27125 -0.00046 0.00000 -0.01120 -0.01120 3.26005 A22 3.13943 -0.00045 0.00000 0.00166 0.00166 3.14109 A23 3.15683 -0.00049 0.00000 -0.00415 -0.00415 3.15267 A24 3.29467 -0.00124 0.00000 -0.00337 -0.00337 3.29130 D1 2.85085 0.00003 0.00000 0.01133 0.01133 2.86218 D2 -0.37862 0.00001 0.00000 0.01166 0.01166 -0.36697 D3 0.46373 0.00001 0.00000 0.01136 0.01136 0.47509 D4 -2.76575 -0.00001 0.00000 0.01169 0.01169 -2.75405 D5 -1.43068 0.00003 0.00000 0.01198 0.01198 -1.41870 D6 1.62303 0.00001 0.00000 0.01231 0.01231 1.63534 D7 -0.04395 -0.00002 0.00000 0.00065 0.00065 -0.04331 D8 3.10620 0.00002 0.00000 0.00106 0.00106 3.10726 D9 -3.09706 -0.00001 0.00000 0.00028 0.00028 -3.09678 D10 0.05309 0.00004 0.00000 0.00069 0.00069 0.05378 D11 0.33672 -0.00005 0.00000 0.01178 0.01177 0.34850 D12 2.65226 -0.00001 0.00000 0.01347 0.01347 2.66573 D13 -1.66566 -0.00001 0.00000 0.01342 0.01342 -1.65224 D14 -2.81331 -0.00010 0.00000 0.01136 0.01136 -2.80195 D15 -0.49778 -0.00005 0.00000 0.01306 0.01306 -0.48472 D16 1.46748 -0.00006 0.00000 0.01301 0.01301 1.48050 Item Value Threshold Converged? Maximum Force 0.001242 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.070552 0.001800 NO RMS Displacement 0.017574 0.001200 NO Predicted change in Energy=-5.507969D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019600 -0.012658 0.006441 2 6 0 -0.016370 -0.017557 1.459624 3 6 0 1.062815 -0.003719 2.277841 4 6 0 2.446785 -0.032453 1.833244 5 1 0 2.626299 0.265566 0.807918 6 1 0 3.151219 0.431675 2.512013 7 1 0 0.894079 0.022826 3.348255 8 1 0 -0.990242 0.051296 1.936553 9 6 0 -1.230593 -0.377773 -0.642729 10 7 0 -2.224473 -0.602838 -1.197395 11 1 0 0.851965 -0.443016 -0.484898 12 1 0 0.168287 1.359990 -0.331770 13 6 0 0.357499 2.698614 -0.636489 14 7 0 0.319329 3.831750 -0.878326 15 35 0 3.244929 -2.001857 1.798840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453195 0.000000 3 C 2.516140 1.354367 0.000000 4 C 3.069309 2.491375 1.453914 0.000000 5 H 2.778589 2.736527 2.162792 1.082743 0.000000 6 H 4.065638 3.367930 2.146120 1.082760 1.790830 7 H 3.464648 2.097015 1.083957 2.170072 3.084286 8 H 2.161381 1.086567 2.081958 3.439599 3.794614 9 C 1.421701 2.454380 3.732206 4.446661 4.170597 10 N 2.580504 3.504001 4.821044 5.597389 5.320282 11 H 1.089149 2.171678 2.805381 2.843553 2.306886 12 H 1.426131 2.267340 3.077329 3.437694 2.922067 13 C 2.811860 3.451239 4.036507 4.233607 3.626774 14 N 3.959439 4.516179 5.022448 5.177910 4.569814 15 Br 4.222175 3.832570 2.997269 2.125269 2.550655 6 7 8 9 10 6 H 0.000000 7 H 2.441544 0.000000 8 H 4.198516 2.354650 0.000000 9 C 5.459659 4.539015 2.625750 0.000000 10 N 6.612714 5.547950 3.431158 1.160218 0.000000 11 H 3.877258 3.861585 3.082449 2.089548 3.161908 12 H 4.224542 3.982131 2.863592 2.252417 3.213612 13 C 4.780894 4.829693 3.930043 3.462114 4.228567 14 N 5.574451 5.718586 4.891866 4.491976 5.122334 15 Br 2.537613 3.467928 4.708617 5.350627 6.391326 11 12 13 14 15 11 H 0.000000 12 H 1.934345 0.000000 13 C 3.183914 1.385846 0.000000 14 N 4.325749 2.535968 1.159284 0.000000 15 Br 3.656738 5.030631 6.030134 7.053888 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.524575 0.666150 -0.125375 2 6 0 0.866500 0.451813 1.152425 3 6 0 -0.221944 -0.316415 1.396203 4 6 0 -0.973643 -1.042291 0.385304 5 1 0 -0.459855 -1.232115 -0.548677 6 1 0 -1.483018 -1.926836 0.746534 7 1 0 -0.573483 -0.397497 2.418362 8 1 0 1.350163 0.899536 2.016278 9 6 0 2.420660 1.765893 -0.219347 10 7 0 3.209542 2.612468 -0.303510 11 1 0 0.905091 0.568008 -1.015799 12 1 0 2.352328 -0.484628 -0.281528 13 6 0 3.144240 -1.614142 -0.414349 14 7 0 3.941301 -2.455885 -0.424523 15 35 0 -2.648842 0.057469 -0.322517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4632210 0.4113779 0.3513122 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 535.2286780018 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 1.524575 0.666150 -0.125375 2 C 2 1.9255 1.100 0.866500 0.451813 1.152425 3 C 3 1.9255 1.100 -0.221944 -0.316415 1.396203 4 C 4 1.9255 1.100 -0.973643 -1.042291 0.385304 5 H 5 1.4430 1.100 -0.459855 -1.232115 -0.548677 6 H 6 1.4430 1.100 -1.483018 -1.926836 0.746534 7 H 7 1.4430 1.100 -0.573483 -0.397497 2.418362 8 H 8 1.4430 1.100 1.350163 0.899536 2.016278 9 C 9 1.9255 1.100 2.420660 1.765893 -0.219347 10 N 10 1.8300 1.100 3.209542 2.612468 -0.303510 11 H 11 1.4430 1.100 0.905091 0.568008 -1.015799 12 H 12 1.4430 1.100 2.352328 -0.484628 -0.281528 13 C 13 1.9255 1.100 3.144240 -1.614142 -0.414349 14 N 14 1.8300 1.100 3.941301 -2.455885 -0.424523 15 Br 15 2.0945 1.100 -2.648842 0.057469 -0.322517 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 7.04D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999995 0.002404 -0.000199 0.001801 Ang= 0.34 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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= 8246892. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1339. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1013 684. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 396. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1183 488. Error on total polarization charges = 0.02636 SCF Done: E(RB3LYP) = -2916.06694623 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0015 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 0.000246821 0.000015507 -0.000143132 2 6 -0.000033466 0.000043926 -0.000055811 3 6 0.000106070 0.000090654 0.000022644 4 6 -0.000128893 0.000130750 0.000031080 5 1 -0.000011097 -0.000113189 -0.000037359 6 1 0.000093514 0.000053956 -0.000039393 7 1 -0.000022235 -0.000221329 0.000000384 8 1 0.000002314 0.000086382 0.000004972 9 6 -0.000279260 0.000046483 0.000375252 10 7 0.000167167 -0.000034778 -0.000242760 11 1 0.000019258 0.000025109 -0.000002813 12 1 0.000120948 -0.000248600 -0.000293788 13 6 -0.001024993 0.000145952 0.000741811 14 7 0.000700283 0.000042121 -0.000419226 15 35 0.000043567 -0.000062944 0.000058137 ------------------------------------------------------------------- Cartesian Forces: Max 0.001024993 RMS 0.000258162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001334903 RMS 0.000224518 Search for a saddle point. Step number 9 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04318 0.00344 0.01132 0.01991 0.01992 Eigenvalues --- 0.02671 0.06207 0.06567 0.07469 0.08213 Eigenvalues --- 0.10545 0.13871 0.14289 0.15444 0.15937 Eigenvalues --- 0.15985 0.15992 0.15998 0.16292 0.21523 Eigenvalues --- 0.21951 0.21980 0.22106 0.23995 0.25076 Eigenvalues --- 0.35067 0.35239 0.35565 0.35595 0.35674 Eigenvalues --- 0.37030 0.37576 0.41439 0.49883 0.53325 Eigenvalues --- 0.94170 1.07766 1.28147 5.56178 Eigenvectors required to have negative eigenvalues: R13 R4 R11 D4 D3 1 0.68210 -0.64342 -0.13770 0.11663 0.11601 A6 A21 D1 D2 R1 1 0.10631 0.10160 -0.08746 -0.08684 0.08530 RFO step: Lambda0=2.580379823D-09 Lambda=-6.16974491D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01162383 RMS(Int)= 0.00004178 Iteration 2 RMS(Cart)= 0.00005477 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74614 -0.00001 0.00000 -0.00013 -0.00013 2.74601 R2 2.68663 0.00003 0.00000 0.00011 0.00011 2.68673 R3 2.05819 0.00001 0.00000 0.00003 0.00003 2.05822 R4 2.69500 -0.00008 0.00000 -0.00155 -0.00155 2.69345 R5 2.55938 0.00008 0.00000 0.00020 0.00020 2.55959 R6 2.05331 0.00000 0.00000 -0.00002 -0.00002 2.05329 R7 2.74750 -0.00002 0.00000 -0.00062 -0.00062 2.74688 R8 2.04838 -0.00000 0.00000 -0.00001 -0.00001 2.04837 R9 2.04609 0.00000 0.00000 0.00001 0.00001 2.04610 R10 2.04612 0.00005 0.00000 -0.00006 -0.00006 2.04606 R11 4.01618 0.00007 0.00000 0.00286 0.00286 4.01904 R12 2.19249 -0.00002 0.00000 -0.00005 -0.00005 2.19245 R13 2.61887 0.00008 0.00000 0.00160 0.00160 2.62046 R14 2.19073 0.00010 0.00000 -0.00005 -0.00005 2.19068 A1 2.04613 0.00012 0.00000 0.00017 0.00017 2.04631 A2 2.03533 -0.00005 0.00000 -0.00015 -0.00015 2.03518 A3 1.81327 -0.00000 0.00000 -0.00051 -0.00051 1.81276 A4 1.95429 -0.00006 0.00000 0.00011 0.00011 1.95439 A5 1.82463 -0.00002 0.00000 0.00056 0.00056 1.82519 A6 1.73950 -0.00001 0.00000 -0.00021 -0.00021 1.73928 A7 2.22165 -0.00003 0.00000 -0.00081 -0.00081 2.22084 A8 2.02275 0.00002 0.00000 0.00060 0.00060 2.02335 A9 2.03572 0.00001 0.00000 0.00022 0.00022 2.03594 A10 2.18162 -0.00001 0.00000 -0.00028 -0.00028 2.18135 A11 2.06326 -0.00001 0.00000 0.00003 0.00003 2.06329 A12 2.03827 0.00003 0.00000 0.00024 0.00024 2.03851 A13 2.02858 -0.00001 0.00000 0.00052 0.00052 2.02910 A14 2.00327 0.00009 0.00000 0.00042 0.00042 2.00369 A15 1.96140 -0.00001 0.00000 0.00019 0.00019 1.96159 A16 1.94743 -0.00002 0.00000 0.00056 0.00056 1.94799 A17 1.74921 -0.00000 0.00000 -0.00123 -0.00123 1.74798 A18 1.73456 -0.00006 0.00000 -0.00092 -0.00092 1.73364 A19 3.07501 -0.00005 0.00000 -0.00001 -0.00001 3.07500 A20 3.12678 -0.00037 0.00000 -0.00334 -0.00334 3.12344 A21 3.26005 -0.00048 0.00000 -0.00931 -0.00931 3.25074 A22 3.14109 -0.00058 0.00000 0.00076 0.00076 3.14185 A23 3.15267 -0.00031 0.00000 -0.00246 -0.00246 3.15022 A24 3.29130 -0.00133 0.00000 -0.00286 -0.00286 3.28844 D1 2.86218 -0.00004 0.00000 0.00766 0.00766 2.86984 D2 -0.36697 -0.00005 0.00000 0.00785 0.00785 -0.35912 D3 0.47509 -0.00004 0.00000 0.00745 0.00745 0.48254 D4 -2.75405 -0.00005 0.00000 0.00764 0.00764 -2.74641 D5 -1.41870 -0.00000 0.00000 0.00809 0.00809 -1.41061 D6 1.63534 -0.00001 0.00000 0.00827 0.00827 1.64361 D7 -0.04331 -0.00001 0.00000 0.00038 0.00038 -0.04292 D8 3.10726 0.00003 0.00000 0.00128 0.00128 3.10854 D9 -3.09678 -0.00000 0.00000 0.00018 0.00018 -3.09661 D10 0.05378 0.00004 0.00000 0.00108 0.00108 0.05486 D11 0.34850 -0.00009 0.00000 0.00527 0.00527 0.35377 D12 2.66573 -0.00004 0.00000 0.00717 0.00717 2.67290 D13 -1.65224 -0.00007 0.00000 0.00638 0.00638 -1.64585 D14 -2.80195 -0.00013 0.00000 0.00438 0.00438 -2.79757 D15 -0.48472 -0.00008 0.00000 0.00628 0.00628 -0.47844 D16 1.48050 -0.00011 0.00000 0.00550 0.00550 1.48599 Item Value Threshold Converged? Maximum Force 0.001335 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.050512 0.001800 NO RMS Displacement 0.011644 0.001200 NO Predicted change in Energy=-3.083579D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023142 -0.017465 0.007233 2 6 0 -0.019739 -0.021746 1.460348 3 6 0 1.060188 -0.001878 2.277640 4 6 0 2.443453 -0.023074 1.831497 5 1 0 2.621230 0.280564 0.807513 6 1 0 3.147410 0.438702 2.512311 7 1 0 0.892324 0.023016 3.348225 8 1 0 -0.993625 0.041979 1.937930 9 6 0 -1.235032 -0.379932 -0.641872 10 7 0 -2.229772 -0.602631 -1.195899 11 1 0 0.847493 -0.449988 -0.483887 12 1 0 0.168500 1.353881 -0.330695 13 6 0 0.367167 2.692114 -0.634953 14 7 0 0.346059 3.826969 -0.870615 15 35 0 3.249415 -1.990664 1.784346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453126 0.000000 3 C 2.515670 1.354475 0.000000 4 C 3.067909 2.490998 1.453587 0.000000 5 H 2.778844 2.737207 2.162845 1.082748 0.000000 6 H 4.066436 3.368897 2.146084 1.082728 1.791147 7 H 3.464382 2.097127 1.083951 2.169929 3.083936 8 H 2.161704 1.086554 2.082180 3.439341 3.794989 9 C 1.421758 2.454498 3.732895 4.447039 4.172257 10 N 2.580535 3.503901 4.821848 5.598219 5.322210 11 H 1.089164 2.171527 2.805721 2.844354 2.312480 12 H 1.425311 2.266190 3.071905 3.427316 2.909194 13 C 2.811861 3.450365 4.027538 4.215043 3.602372 14 N 3.960631 4.514399 5.008149 5.150078 4.535361 15 Br 4.214413 3.830011 2.998554 2.126784 2.550940 6 7 8 9 10 6 H 0.000000 7 H 2.440689 0.000000 8 H 4.199461 2.355014 0.000000 9 C 5.461211 4.539701 2.625198 0.000000 10 N 6.614324 5.548692 3.429937 1.160194 0.000000 11 H 3.880282 3.861453 3.081711 2.089683 3.162249 12 H 4.218310 3.978640 2.866754 2.252296 3.213756 13 C 4.765804 4.823440 3.936330 3.464759 4.232505 14 N 5.547261 5.706756 4.899880 4.500021 5.134401 15 Br 2.538141 3.472248 4.707294 5.347079 6.389835 11 12 13 14 15 11 H 0.000000 12 H 1.933505 0.000000 13 C 3.182191 1.386690 0.000000 14 N 4.323581 2.537559 1.159258 0.000000 15 Br 3.645242 5.015119 6.007393 7.023044 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.523283 0.670393 -0.124780 2 6 0 0.867555 0.462054 1.155137 3 6 0 -0.219347 -0.306979 1.403808 4 6 0 -0.969927 -1.039407 0.397282 5 1 0 -0.454891 -1.237785 -0.534236 6 1 0 -1.483265 -1.919207 0.764347 7 1 0 -0.570575 -0.382572 2.426488 8 1 0 1.351203 0.915291 2.016102 9 6 0 2.424737 1.765381 -0.223660 10 7 0 3.217767 2.607697 -0.311164 11 1 0 0.900856 0.573299 -1.013283 12 1 0 2.343649 -0.484743 -0.280250 13 6 0 3.124877 -1.622524 -0.414591 14 7 0 3.905931 -2.479098 -0.425273 15 35 0 -2.641712 0.058915 -0.325237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4533856 0.4136614 0.3527548 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 535.4958831144 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 1.523283 0.670393 -0.124780 2 C 2 1.9255 1.100 0.867555 0.462054 1.155137 3 C 3 1.9255 1.100 -0.219347 -0.306979 1.403808 4 C 4 1.9255 1.100 -0.969927 -1.039407 0.397282 5 H 5 1.4430 1.100 -0.454891 -1.237785 -0.534236 6 H 6 1.4430 1.100 -1.483265 -1.919207 0.764347 7 H 7 1.4430 1.100 -0.570575 -0.382572 2.426488 8 H 8 1.4430 1.100 1.351203 0.915291 2.016102 9 C 9 1.9255 1.100 2.424737 1.765381 -0.223660 10 N 10 1.8300 1.100 3.217767 2.607697 -0.311164 11 H 11 1.4430 1.100 0.900856 0.573299 -1.013283 12 H 12 1.4430 1.100 2.343649 -0.484743 -0.280250 13 C 13 1.9255 1.100 3.124877 -1.622524 -0.414591 14 N 14 1.8300 1.100 3.905931 -2.479098 -0.425273 15 Br 15 2.0945 1.100 -2.641712 0.058915 -0.325237 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 6.96D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 0.001699 -0.000170 0.001395 Ang= 0.25 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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= 8246892. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 913. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1202 176. Iteration 1 A^-1*A deviation from unit magnitude is 2.55D-15 for 1287. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1181 485. Error on total polarization charges = 0.02632 SCF Done: E(RB3LYP) = -2916.06695262 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0015 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 0.000217749 0.000015488 -0.000128508 2 6 -0.000027006 0.000071828 -0.000023683 3 6 0.000038971 0.000025362 0.000027065 4 6 -0.000038537 0.000053066 0.000018452 5 1 -0.000027185 -0.000105836 -0.000025049 6 1 0.000072932 0.000099517 -0.000059331 7 1 -0.000017437 -0.000235791 -0.000002803 8 1 0.000008559 0.000126022 0.000000145 9 6 -0.000294225 0.000028633 0.000425259 10 7 0.000184927 -0.000038395 -0.000267546 11 1 0.000029735 0.000061240 -0.000003719 12 1 0.000165380 -0.000256365 -0.000407082 13 6 -0.001055807 0.000144035 0.000816623 14 7 0.000708531 0.000053561 -0.000435764 15 35 0.000033413 -0.000042365 0.000065941 ------------------------------------------------------------------- Cartesian Forces: Max 0.001055807 RMS 0.000271810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001378774 RMS 0.000231571 Search for a saddle point. Step number 10 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04324 0.00294 0.01030 0.01986 0.01995 Eigenvalues --- 0.02671 0.06200 0.06539 0.07468 0.08214 Eigenvalues --- 0.10476 0.13794 0.14131 0.15398 0.15931 Eigenvalues --- 0.15983 0.15991 0.15998 0.16221 0.21523 Eigenvalues --- 0.21948 0.21977 0.22098 0.23978 0.25074 Eigenvalues --- 0.35066 0.35239 0.35563 0.35595 0.35674 Eigenvalues --- 0.37019 0.37575 0.41435 0.49893 0.53324 Eigenvalues --- 0.93627 1.06828 1.28142 5.55943 Eigenvectors required to have negative eigenvalues: R13 R4 R11 D4 D3 1 0.68314 -0.64456 -0.13578 0.11908 0.11775 A6 A21 R1 D1 D2 1 0.10612 0.09648 0.08541 -0.08459 -0.08326 RFO step: Lambda0=6.267888691D-09 Lambda=-1.18334542D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02467502 RMS(Int)= 0.00019591 Iteration 2 RMS(Cart)= 0.00025396 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74601 0.00001 0.00000 -0.00017 -0.00017 2.74584 R2 2.68673 0.00002 0.00000 0.00012 0.00012 2.68685 R3 2.05822 0.00000 0.00000 0.00004 0.00004 2.05826 R4 2.69345 -0.00007 0.00000 -0.00265 -0.00265 2.69079 R5 2.55959 0.00006 0.00000 0.00033 0.00033 2.55992 R6 2.05329 -0.00000 0.00000 -0.00007 -0.00007 2.05322 R7 2.74688 0.00003 0.00000 -0.00110 -0.00110 2.74578 R8 2.04837 -0.00001 0.00000 -0.00004 -0.00004 2.04834 R9 2.04610 -0.00001 0.00000 -0.00006 -0.00006 2.04604 R10 2.04606 0.00004 0.00000 -0.00017 -0.00017 2.04589 R11 4.01904 0.00005 0.00000 0.00587 0.00587 4.02491 R12 2.19245 -0.00002 0.00000 -0.00008 -0.00008 2.19237 R13 2.62046 0.00007 0.00000 0.00285 0.00285 2.62332 R14 2.19068 0.00013 0.00000 -0.00007 -0.00007 2.19061 A1 2.04631 0.00012 0.00000 0.00027 0.00027 2.04658 A2 2.03518 -0.00005 0.00000 -0.00036 -0.00036 2.03482 A3 1.81276 0.00003 0.00000 -0.00078 -0.00078 1.81198 A4 1.95439 -0.00006 0.00000 0.00018 0.00018 1.95458 A5 1.82519 -0.00002 0.00000 0.00152 0.00152 1.82671 A6 1.73928 -0.00004 0.00000 -0.00089 -0.00089 1.73840 A7 2.22084 -0.00004 0.00000 -0.00165 -0.00165 2.21919 A8 2.02335 0.00003 0.00000 0.00118 0.00118 2.02453 A9 2.03594 0.00002 0.00000 0.00046 0.00046 2.03640 A10 2.18135 -0.00002 0.00000 -0.00071 -0.00071 2.18063 A11 2.06329 -0.00000 0.00000 0.00016 0.00016 2.06345 A12 2.03851 0.00003 0.00000 0.00054 0.00054 2.03905 A13 2.02910 -0.00004 0.00000 0.00061 0.00061 2.02971 A14 2.00369 0.00008 0.00000 0.00082 0.00082 2.00452 A15 1.96159 -0.00000 0.00000 0.00044 0.00044 1.96203 A16 1.94799 -0.00002 0.00000 0.00087 0.00087 1.94886 A17 1.74798 0.00002 0.00000 -0.00196 -0.00196 1.74602 A18 1.73364 -0.00004 0.00000 -0.00152 -0.00152 1.73211 A19 3.07500 -0.00006 0.00000 -0.00019 -0.00019 3.07481 A20 3.12344 -0.00040 0.00000 -0.00764 -0.00764 3.11581 A21 3.25074 -0.00047 0.00000 -0.02051 -0.02051 3.23022 A22 3.14185 -0.00063 0.00000 0.00133 0.00133 3.14318 A23 3.15022 -0.00020 0.00000 -0.00433 -0.00433 3.14589 A24 3.28844 -0.00138 0.00000 -0.00646 -0.00646 3.28199 D1 2.86984 -0.00007 0.00000 0.01577 0.01577 2.88561 D2 -0.35912 -0.00008 0.00000 0.01565 0.01565 -0.34347 D3 0.48254 -0.00006 0.00000 0.01558 0.01558 0.49812 D4 -2.74641 -0.00007 0.00000 0.01545 0.01545 -2.73096 D5 -1.41061 -0.00001 0.00000 0.01727 0.01727 -1.39335 D6 1.64361 -0.00003 0.00000 0.01714 0.01714 1.66076 D7 -0.04292 -0.00000 0.00000 0.00128 0.00128 -0.04165 D8 3.10854 0.00002 0.00000 0.00228 0.00228 3.11083 D9 -3.09661 0.00001 0.00000 0.00137 0.00137 -3.09524 D10 0.05486 0.00004 0.00000 0.00238 0.00238 0.05724 D11 0.35377 -0.00010 0.00000 0.00777 0.00776 0.36153 D12 2.67290 -0.00009 0.00000 0.01070 0.01070 2.68360 D13 -1.64585 -0.00009 0.00000 0.00958 0.00958 -1.63627 D14 -2.79757 -0.00013 0.00000 0.00677 0.00677 -2.79080 D15 -0.47844 -0.00012 0.00000 0.00970 0.00970 -0.46874 D16 1.48599 -0.00012 0.00000 0.00858 0.00858 1.49458 Item Value Threshold Converged? Maximum Force 0.001379 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.109830 0.001800 NO RMS Displacement 0.024770 0.001200 NO Predicted change in Energy=-5.929441D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031006 -0.027472 0.008577 2 6 0 -0.026955 -0.030943 1.461603 3 6 0 1.054514 0.001215 2.276750 4 6 0 2.436119 -0.003624 1.826901 5 1 0 2.608875 0.309545 0.804963 6 1 0 3.138665 0.456577 2.510089 7 1 0 0.888803 0.022718 3.347725 8 1 0 -1.000676 0.022470 1.940695 9 6 0 -1.244819 -0.384401 -0.640140 10 7 0 -2.241326 -0.602041 -1.192915 11 1 0 0.837558 -0.464400 -0.482353 12 1 0 0.169004 1.341348 -0.328818 13 6 0 0.387916 2.678541 -0.630633 14 7 0 0.404179 3.816376 -0.851684 15 35 0 3.261079 -1.966065 1.758361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453036 0.000000 3 C 2.514714 1.354649 0.000000 4 C 3.064894 2.490165 1.453004 0.000000 5 H 2.777910 2.737647 2.162699 1.082718 0.000000 6 H 4.066777 3.370185 2.146040 1.082637 1.791578 7 H 3.463882 2.097367 1.083933 2.169743 3.083271 8 H 2.162368 1.086515 2.082592 3.438777 3.794886 9 C 1.421821 2.454679 3.734151 4.447537 4.173828 10 N 2.580548 3.503721 4.823386 5.599632 5.324186 11 H 1.089183 2.171228 2.806513 2.846114 2.322442 12 H 1.423906 2.264330 3.060893 3.405273 2.881501 13 C 2.811866 3.448314 4.008154 4.174759 3.550456 14 N 3.962904 4.509883 4.976494 5.088812 4.461282 15 Br 4.202107 3.826738 3.001308 2.129890 2.552006 6 7 8 9 10 6 H 0.000000 7 H 2.439620 0.000000 8 H 4.200810 2.355816 0.000000 9 C 5.463160 4.541053 2.624093 0.000000 10 N 6.616435 5.550266 3.427643 1.160153 0.000000 11 H 3.885614 3.861270 3.080147 2.089878 3.162811 12 H 4.202510 3.971632 2.873722 2.252560 3.214517 13 C 4.729468 4.809534 3.949003 3.470955 4.241615 14 N 5.483355 5.679942 4.915763 4.517795 5.161157 15 Br 2.539543 3.479803 4.706386 5.343929 6.391170 11 12 13 14 15 11 H 0.000000 12 H 1.931648 0.000000 13 C 3.178402 1.388200 0.000000 14 N 4.318480 2.540563 1.159223 0.000000 15 Br 3.626189 4.985601 5.961100 6.957790 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.523145 0.679173 -0.124665 2 6 0 0.871334 0.484528 1.159301 3 6 0 -0.213287 -0.284766 1.417869 4 6 0 -0.961386 -1.030707 0.420302 5 1 0 -0.443771 -1.245001 -0.506213 6 1 0 -1.480795 -1.902010 0.798651 7 1 0 -0.564362 -0.348527 2.441388 8 1 0 1.355280 0.948555 2.014281 9 6 0 2.436753 1.763167 -0.233537 10 7 0 3.239314 2.595585 -0.328035 11 1 0 0.895049 0.584758 -1.009483 12 1 0 2.326683 -0.486257 -0.278309 13 6 0 3.083183 -1.642283 -0.413998 14 7 0 3.827335 -2.531065 -0.424144 15 35 0 -2.628374 0.062348 -0.329906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4335152 0.4182568 0.3555428 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 535.9892649068 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 1.523145 0.679173 -0.124665 2 C 2 1.9255 1.100 0.871334 0.484528 1.159301 3 C 3 1.9255 1.100 -0.213287 -0.284766 1.417869 4 C 4 1.9255 1.100 -0.961386 -1.030707 0.420302 5 H 5 1.4430 1.100 -0.443771 -1.245001 -0.506213 6 H 6 1.4430 1.100 -1.480795 -1.902010 0.798651 7 H 7 1.4430 1.100 -0.564362 -0.348527 2.441388 8 H 8 1.4430 1.100 1.355280 0.948555 2.014281 9 C 9 1.9255 1.100 2.436753 1.763167 -0.233537 10 N 10 1.8300 1.100 3.239314 2.595585 -0.328035 11 H 11 1.4430 1.100 0.895049 0.584758 -1.009483 12 H 12 1.4430 1.100 2.326683 -0.486257 -0.278309 13 C 13 1.9255 1.100 3.083183 -1.642283 -0.413998 14 N 14 1.8300 1.100 3.827335 -2.531065 -0.424144 15 Br 15 2.0945 1.100 -2.628374 0.062348 -0.329906 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 6.81D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999987 0.003854 -0.000422 0.003274 Ang= 0.58 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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= 8217075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 975. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1200 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 975. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1141 569. Error on total polarization charges = 0.02620 SCF Done: E(RB3LYP) = -2916.06696326 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0015 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 0.000180829 0.000006534 -0.000088713 2 6 -0.000022291 0.000155459 0.000000884 3 6 -0.000030966 -0.000107739 0.000049434 4 6 0.000077271 -0.000090604 -0.000000924 5 1 -0.000039849 -0.000110334 -0.000032813 6 1 0.000060586 0.000153790 -0.000061589 7 1 -0.000008396 -0.000258534 -0.000002990 8 1 0.000011439 0.000185580 -0.000001000 9 6 -0.000337969 0.000014408 0.000483267 10 7 0.000213941 -0.000056072 -0.000304721 11 1 0.000058320 0.000116248 -0.000012592 12 1 0.000217108 -0.000271899 -0.000595268 13 6 -0.001018398 0.000178883 0.000967841 14 7 0.000647184 0.000024826 -0.000478853 15 35 -0.000008809 0.000059453 0.000078036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018398 RMS 0.000293956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001405098 RMS 0.000234844 Search for a saddle point. Step number 11 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04327 0.00442 0.00912 0.01988 0.02001 Eigenvalues --- 0.02673 0.06195 0.06517 0.07468 0.08223 Eigenvalues --- 0.10392 0.13589 0.14037 0.15361 0.15927 Eigenvalues --- 0.15982 0.15991 0.15998 0.16165 0.21525 Eigenvalues --- 0.21945 0.21975 0.22094 0.23961 0.25068 Eigenvalues --- 0.35065 0.35239 0.35561 0.35594 0.35674 Eigenvalues --- 0.37011 0.37578 0.41432 0.49880 0.53329 Eigenvalues --- 0.93027 1.05859 1.28139 5.55697 Eigenvectors required to have negative eigenvalues: R13 R4 R11 D4 D3 1 0.68439 -0.64595 -0.13313 0.12359 0.12210 A6 A21 R1 D1 D2 1 0.10555 0.08662 0.08557 -0.07969 -0.07820 RFO step: Lambda0=5.328572155D-08 Lambda=-4.19559442D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00244307 RMS(Int)= 0.00000381 Iteration 2 RMS(Cart)= 0.00000408 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74584 0.00004 0.00000 -0.00003 -0.00003 2.74581 R2 2.68685 0.00004 0.00000 -0.00002 -0.00002 2.68683 R3 2.05826 0.00001 0.00000 -0.00001 -0.00001 2.05825 R4 2.69079 -0.00006 0.00000 0.00083 0.00083 2.69163 R5 2.55992 0.00005 0.00000 0.00005 0.00005 2.55997 R6 2.05322 -0.00000 0.00000 0.00001 0.00001 2.05322 R7 2.74578 0.00008 0.00000 -0.00003 -0.00003 2.74575 R8 2.04834 -0.00001 0.00000 -0.00000 -0.00000 2.04833 R9 2.04604 -0.00000 0.00000 -0.00001 -0.00001 2.04603 R10 2.04589 0.00006 0.00000 0.00003 0.00003 2.04592 R11 4.02491 -0.00006 0.00000 -0.00012 -0.00012 4.02479 R12 2.19237 -0.00003 0.00000 0.00001 0.00001 2.19239 R13 2.62332 0.00004 0.00000 -0.00084 -0.00084 2.62248 R14 2.19061 0.00012 0.00000 0.00003 0.00003 2.19064 A1 2.04658 0.00011 0.00000 -0.00002 -0.00002 2.04656 A2 2.03482 -0.00005 0.00000 0.00024 0.00024 2.03505 A3 1.81198 0.00010 0.00000 -0.00012 -0.00012 1.81187 A4 1.95458 -0.00006 0.00000 0.00005 0.00005 1.95463 A5 1.82671 -0.00004 0.00000 -0.00020 -0.00020 1.82651 A6 1.73840 -0.00007 0.00000 -0.00004 -0.00004 1.73835 A7 2.21919 -0.00004 0.00000 0.00018 0.00018 2.21937 A8 2.02453 0.00002 0.00000 -0.00006 -0.00006 2.02447 A9 2.03640 0.00002 0.00000 -0.00014 -0.00014 2.03626 A10 2.18063 -0.00004 0.00000 -0.00012 -0.00012 2.18051 A11 2.06345 0.00001 0.00000 0.00004 0.00004 2.06349 A12 2.03905 0.00003 0.00000 0.00007 0.00007 2.03913 A13 2.02971 -0.00005 0.00000 -0.00015 -0.00015 2.02956 A14 2.00452 0.00006 0.00000 0.00018 0.00018 2.00470 A15 1.96203 -0.00000 0.00000 -0.00015 -0.00015 1.96187 A16 1.94886 -0.00002 0.00000 0.00014 0.00014 1.94900 A17 1.74602 0.00003 0.00000 0.00009 0.00009 1.74611 A18 1.73211 -0.00002 0.00000 -0.00013 -0.00013 1.73199 A19 3.07481 -0.00005 0.00000 -0.00009 -0.00009 3.07471 A20 3.11581 -0.00036 0.00000 -0.00042 -0.00042 3.11538 A21 3.23022 -0.00030 0.00000 -0.00080 -0.00080 3.22942 A22 3.14318 -0.00072 0.00000 -0.00038 -0.00038 3.14280 A23 3.14589 0.00001 0.00000 0.00081 0.00081 3.14670 A24 3.28199 -0.00141 0.00000 -0.00072 -0.00072 3.28127 D1 2.88561 -0.00014 0.00000 0.00124 0.00124 2.88685 D2 -0.34347 -0.00014 0.00000 0.00096 0.00096 -0.34251 D3 0.49812 -0.00011 0.00000 0.00088 0.00088 0.49900 D4 -2.73096 -0.00011 0.00000 0.00060 0.00060 -2.73036 D5 -1.39335 -0.00007 0.00000 0.00090 0.00090 -1.39245 D6 1.66076 -0.00007 0.00000 0.00062 0.00062 1.66138 D7 -0.04165 0.00001 0.00000 -0.00054 -0.00054 -0.04218 D8 3.11083 0.00002 0.00000 0.00068 0.00068 3.11151 D9 -3.09524 0.00001 0.00000 -0.00026 -0.00026 -3.09550 D10 0.05724 0.00002 0.00000 0.00095 0.00095 0.05819 D11 0.36153 -0.00012 0.00000 -0.00336 -0.00336 0.35817 D12 2.68360 -0.00014 0.00000 -0.00312 -0.00312 2.68048 D13 -1.63627 -0.00012 0.00000 -0.00327 -0.00327 -1.63954 D14 -2.79080 -0.00013 0.00000 -0.00456 -0.00456 -2.79537 D15 -0.46874 -0.00015 0.00000 -0.00432 -0.00432 -0.47305 D16 1.49458 -0.00014 0.00000 -0.00447 -0.00447 1.49011 Item Value Threshold Converged? Maximum Force 0.001405 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.010938 0.001800 NO RMS Displacement 0.002443 0.001200 NO Predicted change in Energy=-2.071154D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031378 -0.027840 0.008081 2 6 0 -0.026948 -0.031484 1.461092 3 6 0 1.054589 0.001196 2.276172 4 6 0 2.436093 -0.003434 1.826063 5 1 0 2.608076 0.306402 0.802983 6 1 0 3.138373 0.459818 2.507488 7 1 0 0.889006 0.021821 3.347182 8 1 0 -1.000591 0.021581 1.940391 9 6 0 -1.245600 -0.383891 -0.640328 10 7 0 -2.242248 -0.600790 -1.193156 11 1 0 0.836820 -0.464916 -0.483355 12 1 0 0.169053 1.341419 -0.329148 13 6 0 0.388018 2.678487 -0.629431 14 7 0 0.405452 3.816594 -0.849060 15 35 0 3.263214 -1.965118 1.764149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453023 0.000000 3 C 2.514837 1.354676 0.000000 4 C 3.064974 2.490093 1.452987 0.000000 5 H 2.776743 2.736901 2.162581 1.082714 0.000000 6 H 4.065977 3.369804 2.146159 1.082654 1.791672 7 H 3.463981 2.097414 1.083931 2.169774 3.083689 8 H 2.162322 1.086518 2.082529 3.438675 3.794377 9 C 1.421809 2.454642 3.734318 4.447774 4.172585 10 N 2.580540 3.503812 4.823666 5.599946 5.322895 11 H 1.089180 2.171367 2.807075 2.846761 2.320979 12 H 1.424348 2.264562 3.060730 3.404855 2.881287 13 C 2.811853 3.447669 4.006835 4.173339 3.550669 14 N 3.962977 4.509045 4.974507 5.086492 4.461194 15 Br 4.206086 3.828310 3.001097 2.129828 2.552029 6 7 8 9 10 6 H 0.000000 7 H 2.440611 0.000000 8 H 4.200556 2.355766 0.000000 9 C 5.462582 4.541077 2.623842 0.000000 10 N 6.615946 5.550411 3.427561 1.160160 0.000000 11 H 3.885540 3.861690 3.080146 2.089899 3.162742 12 H 4.200070 3.971785 2.874169 2.252725 3.214507 13 C 4.725167 4.808566 3.948590 3.470876 4.241431 14 N 5.477520 5.678255 4.915294 4.518143 5.161589 15 Br 2.539381 3.477181 4.707236 5.348943 6.396652 11 12 13 14 15 11 H 0.000000 12 H 1.931978 0.000000 13 C 3.178638 1.387755 0.000000 14 N 4.318698 2.540214 1.159237 0.000000 15 Br 3.631703 4.988879 5.963140 6.958726 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.525227 0.679749 -0.126058 2 6 0 0.872227 0.485778 1.157391 3 6 0 -0.212791 -0.283143 1.415544 4 6 0 -0.960564 -1.028863 0.417592 5 1 0 -0.443477 -1.240465 -0.509833 6 1 0 -1.478065 -1.901759 0.794931 7 1 0 -0.565077 -0.345797 2.438713 8 1 0 1.355686 0.949866 2.012617 9 6 0 2.440304 1.762572 -0.234083 10 7 0 3.244048 2.593902 -0.328197 11 1 0 0.897938 0.585971 -1.011510 12 1 0 2.327921 -0.486900 -0.278956 13 6 0 3.082890 -1.643625 -0.412653 14 7 0 3.825144 -2.534025 -0.421392 15 35 0 -2.630372 0.062432 -0.328721 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4343269 0.4179082 0.3552040 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 535.9139382444 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 1.525227 0.679749 -0.126058 2 C 2 1.9255 1.100 0.872227 0.485778 1.157391 3 C 3 1.9255 1.100 -0.212791 -0.283143 1.415544 4 C 4 1.9255 1.100 -0.960564 -1.028863 0.417592 5 H 5 1.4430 1.100 -0.443477 -1.240465 -0.509833 6 H 6 1.4430 1.100 -1.478065 -1.901759 0.794931 7 H 7 1.4430 1.100 -0.565077 -0.345797 2.438713 8 H 8 1.4430 1.100 1.355686 0.949866 2.012617 9 C 9 1.9255 1.100 2.440304 1.762572 -0.234083 10 N 10 1.8300 1.100 3.244048 2.593902 -0.328197 11 H 11 1.4430 1.100 0.897938 0.585971 -1.011510 12 H 12 1.4430 1.100 2.327921 -0.486900 -0.278956 13 C 13 1.9255 1.100 3.082890 -1.643625 -0.412653 14 N 14 1.8300 1.100 3.825144 -2.534025 -0.421392 15 Br 15 2.0945 1.100 -2.630372 0.062432 -0.328721 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 6.79D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000263 -0.000039 0.000235 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= 8217075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 1.57D-15 for 1275 73. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 804 257. Error on total polarization charges = 0.02620 SCF Done: E(RB3LYP) = -2916.06696745 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0015 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 0.000139994 -0.000024630 -0.000078818 2 6 -0.000020668 0.000162547 -0.000005578 3 6 -0.000014658 -0.000180739 0.000032060 4 6 0.000064756 -0.000084468 0.000005840 5 1 -0.000030155 -0.000084109 -0.000022138 6 1 0.000057382 0.000144123 -0.000065718 7 1 -0.000010293 -0.000202391 -0.000002759 8 1 0.000009132 0.000185027 -0.000004296 9 6 -0.000295017 0.000010309 0.000471991 10 7 0.000197187 -0.000057260 -0.000299339 11 1 0.000061292 0.000123892 -0.000009326 12 1 0.000209059 -0.000204593 -0.000575777 13 6 -0.000999007 0.000205715 0.000945857 14 7 0.000636632 -0.000039839 -0.000464573 15 35 -0.000005634 0.000046414 0.000072572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000999007 RMS 0.000284954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001392990 RMS 0.000230166 Search for a saddle point. Step number 12 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04336 0.00351 0.00529 0.01990 0.02036 Eigenvalues --- 0.02672 0.06196 0.06498 0.07468 0.08229 Eigenvalues --- 0.10305 0.12935 0.14015 0.15340 0.15918 Eigenvalues --- 0.15978 0.15991 0.15997 0.16083 0.21496 Eigenvalues --- 0.21929 0.21972 0.22091 0.23915 0.25057 Eigenvalues --- 0.35064 0.35239 0.35557 0.35594 0.35674 Eigenvalues --- 0.37001 0.37579 0.41420 0.49259 0.53324 Eigenvalues --- 0.89062 1.05156 1.28134 5.54718 Eigenvectors required to have negative eigenvalues: R13 R4 R11 D4 D3 1 0.68490 -0.64558 -0.13084 0.12602 0.12527 A6 A21 R1 D1 D2 1 0.10647 0.09235 0.08538 -0.07487 -0.07412 RFO step: Lambda0=4.976155286D-09 Lambda=-3.32869423D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02184805 RMS(Int)= 0.00030979 Iteration 2 RMS(Cart)= 0.00033000 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74581 0.00002 0.00000 0.00037 0.00037 2.74618 R2 2.68683 0.00002 0.00000 -0.00016 -0.00016 2.68667 R3 2.05825 0.00000 0.00000 0.00000 0.00000 2.05826 R4 2.69163 -0.00003 0.00000 0.00132 0.00132 2.69295 R5 2.55997 0.00005 0.00000 -0.00002 -0.00002 2.55994 R6 2.05322 -0.00000 0.00000 0.00004 0.00004 2.05327 R7 2.74575 0.00008 0.00000 0.00015 0.00015 2.74590 R8 2.04833 -0.00001 0.00000 0.00003 0.00003 2.04836 R9 2.04603 -0.00000 0.00000 -0.00004 -0.00004 2.04599 R10 2.04592 0.00005 0.00000 0.00011 0.00011 2.04603 R11 4.02479 -0.00005 0.00000 -0.00205 -0.00205 4.02274 R12 2.19239 -0.00002 0.00000 0.00011 0.00011 2.19249 R13 2.62248 0.00001 0.00000 -0.00137 -0.00137 2.62111 R14 2.19064 0.00006 0.00000 -0.00011 -0.00011 2.19053 A1 2.04656 0.00012 0.00000 -0.00020 -0.00020 2.04636 A2 2.03505 -0.00006 0.00000 0.00060 0.00060 2.03565 A3 1.81187 0.00009 0.00000 0.00021 0.00021 1.81207 A4 1.95463 -0.00007 0.00000 -0.00046 -0.00046 1.95417 A5 1.82651 -0.00003 0.00000 -0.00030 -0.00030 1.82621 A6 1.73835 -0.00007 0.00000 0.00017 0.00017 1.73853 A7 2.21937 -0.00004 0.00000 0.00115 0.00115 2.22052 A8 2.02447 0.00002 0.00000 -0.00059 -0.00060 2.02388 A9 2.03626 0.00002 0.00000 -0.00073 -0.00073 2.03553 A10 2.18051 -0.00002 0.00000 -0.00024 -0.00024 2.18026 A11 2.06349 -0.00000 0.00000 -0.00003 -0.00003 2.06347 A12 2.03913 0.00002 0.00000 0.00023 0.00023 2.03936 A13 2.02956 -0.00004 0.00000 -0.00115 -0.00115 2.02840 A14 2.00470 0.00006 0.00000 0.00089 0.00089 2.00559 A15 1.96187 -0.00000 0.00000 -0.00129 -0.00129 1.96058 A16 1.94900 -0.00003 0.00000 -0.00005 -0.00005 1.94895 A17 1.74611 0.00004 0.00000 0.00219 0.00219 1.74830 A18 1.73199 -0.00002 0.00000 -0.00038 -0.00038 1.73161 A19 3.07471 -0.00004 0.00000 -0.00072 -0.00072 3.07399 A20 3.11538 -0.00035 0.00000 -0.00371 -0.00371 3.11167 A21 3.22942 -0.00028 0.00000 -0.00604 -0.00604 3.22339 A22 3.14280 -0.00070 0.00000 -0.00305 -0.00305 3.13975 A23 3.14670 -0.00003 0.00000 0.00655 0.00655 3.15325 A24 3.28127 -0.00139 0.00000 -0.00635 -0.00635 3.27492 D1 2.88685 -0.00015 0.00000 0.00781 0.00781 2.89466 D2 -0.34251 -0.00015 0.00000 0.00537 0.00537 -0.33714 D3 0.49900 -0.00012 0.00000 0.00807 0.00807 0.50707 D4 -2.73036 -0.00012 0.00000 0.00563 0.00563 -2.72473 D5 -1.39245 -0.00007 0.00000 0.00748 0.00748 -1.38497 D6 1.66138 -0.00006 0.00000 0.00504 0.00504 1.66642 D7 -0.04218 0.00001 0.00000 -0.00306 -0.00306 -0.04525 D8 3.11151 0.00001 0.00000 0.00039 0.00039 3.11190 D9 -3.09550 0.00001 0.00000 -0.00061 -0.00061 -3.09611 D10 0.05819 0.00001 0.00000 0.00285 0.00285 0.06104 D11 0.35817 -0.00010 0.00000 -0.03129 -0.03129 0.32689 D12 2.68048 -0.00013 0.00000 -0.03164 -0.03164 2.64884 D13 -1.63954 -0.00012 0.00000 -0.03242 -0.03242 -1.67196 D14 -2.79537 -0.00010 0.00000 -0.03470 -0.03470 -2.83007 D15 -0.47305 -0.00013 0.00000 -0.03506 -0.03506 -0.50811 D16 1.49011 -0.00012 0.00000 -0.03584 -0.03584 1.45427 Item Value Threshold Converged? Maximum Force 0.001393 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.097919 0.001800 NO RMS Displacement 0.021850 0.001200 NO Predicted change in Energy=-1.676166D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035521 -0.029336 0.003703 2 6 0 -0.027382 -0.036658 1.456878 3 6 0 1.055137 -0.001705 2.270540 4 6 0 2.436025 -0.003230 1.818264 5 1 0 2.601591 0.278363 0.786028 6 1 0 3.134409 0.488435 2.483687 7 1 0 0.890934 0.015104 3.341843 8 1 0 -1.000191 0.013640 1.938216 9 6 0 -1.252781 -0.379206 -0.642181 10 7 0 -2.250390 -0.590892 -1.195417 11 1 0 0.829387 -0.468521 -0.491643 12 1 0 0.168830 1.340677 -0.331055 13 6 0 0.389845 2.679416 -0.618780 14 7 0 0.417736 3.819415 -0.826926 15 35 0 3.284300 -1.955657 1.815965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453216 0.000000 3 C 2.515720 1.354664 0.000000 4 C 3.066244 2.489998 1.453068 0.000000 5 H 2.767864 2.731442 2.161882 1.082691 0.000000 6 H 4.057938 3.365558 2.146867 1.082710 1.791667 7 H 3.464603 2.097398 1.083945 2.170008 3.086721 8 H 2.162122 1.086542 2.082077 3.438349 3.790837 9 C 1.421723 2.454585 3.735363 4.449993 4.162735 10 N 2.580480 3.504797 4.825609 5.602686 5.312574 11 H 1.089182 2.171933 2.810433 2.851921 2.308892 12 H 1.425047 2.265448 3.058729 3.400857 2.880054 13 C 2.811718 3.443762 3.997398 4.162046 3.553922 14 N 3.963366 4.503686 4.959993 5.067853 4.462050 15 Br 4.244551 3.844312 2.998956 2.128743 2.552980 6 7 8 9 10 6 H 0.000000 7 H 2.448194 0.000000 8 H 4.197366 2.355106 0.000000 9 C 5.456307 4.541304 2.622323 0.000000 10 N 6.610355 5.551744 3.427551 1.160217 0.000000 11 H 3.883488 3.864362 3.079618 2.089513 3.161534 12 H 4.176571 3.970990 2.877017 2.252949 3.214141 13 C 4.685972 4.799603 3.946744 3.471878 4.242436 14 N 5.425486 5.663509 4.913293 4.522519 5.167735 15 Br 2.538090 3.455489 4.716983 5.395626 6.446998 11 12 13 14 15 11 H 0.000000 12 H 1.932698 0.000000 13 C 3.181017 1.387031 0.000000 14 N 4.320679 2.540075 1.159180 0.000000 15 Br 3.682828 5.018134 5.982454 6.968035 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.546050 0.683960 -0.137858 2 6 0 0.880901 0.498523 1.140823 3 6 0 -0.209092 -0.264805 1.394515 4 6 0 -0.953739 -1.010198 0.393867 5 1 0 -0.441167 -1.200120 -0.540702 6 1 0 -1.452649 -1.897141 0.763574 7 1 0 -0.569964 -0.320149 2.415125 8 1 0 1.360189 0.963248 1.998079 9 6 0 2.473174 1.756974 -0.239741 10 7 0 3.286601 2.579208 -0.331238 11 1 0 0.925253 0.595977 -1.028469 12 1 0 2.338448 -0.491524 -0.283121 13 6 0 3.080352 -1.657661 -0.399559 14 7 0 3.805521 -2.561995 -0.396386 15 35 0 -2.648881 0.062528 -0.318383 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4407514 0.4146078 0.3520347 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 535.1800892601 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 1.546050 0.683960 -0.137858 2 C 2 1.9255 1.100 0.880901 0.498523 1.140823 3 C 3 1.9255 1.100 -0.209092 -0.264805 1.394515 4 C 4 1.9255 1.100 -0.953739 -1.010198 0.393867 5 H 5 1.4430 1.100 -0.441167 -1.200120 -0.540702 6 H 6 1.4430 1.100 -1.452649 -1.897141 0.763574 7 H 7 1.4430 1.100 -0.569964 -0.320149 2.415125 8 H 8 1.4430 1.100 1.360189 0.963248 1.998079 9 C 9 1.9255 1.100 2.473174 1.756974 -0.239741 10 N 10 1.8300 1.100 3.286601 2.579208 -0.331238 11 H 11 1.4430 1.100 0.925253 0.595977 -1.028469 12 H 12 1.4430 1.100 2.338448 -0.491524 -0.283121 13 C 13 1.9255 1.100 3.080352 -1.657661 -0.399559 14 N 14 1.8300 1.100 3.805521 -2.561995 -0.396386 15 Br 15 2.0945 1.100 -2.648881 0.062528 -0.318383 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 6.70D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002719 -0.000345 0.002134 Ang= 0.40 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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= 8266800. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 783. Iteration 1 A*A^-1 deviation from orthogonality is 1.39D-15 for 1288 785. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 1039 331. Error on total polarization charges = 0.02620 SCF Done: E(RB3LYP) = -2916.06698769 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0015 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 0.000074715 -0.000051367 -0.000163048 2 6 0.000002989 0.000162730 0.000016022 3 6 -0.000016447 -0.000496273 -0.000009367 4 6 0.000039776 -0.000108542 -0.000001436 5 1 0.000015728 0.000034059 0.000009457 6 1 0.000086335 0.000041672 -0.000002283 7 1 -0.000004331 0.000083652 -0.000000675 8 1 0.000017579 0.000208615 0.000005294 9 6 -0.000190309 -0.000076119 0.000289586 10 7 0.000152745 -0.000041940 -0.000202164 11 1 0.000099573 0.000157691 -0.000013261 12 1 0.000009695 -0.000161484 -0.000279888 13 6 -0.000763446 0.000107126 0.000811604 14 7 0.000537197 0.000025999 -0.000469268 15 35 -0.000061800 0.000114179 0.000009427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811604 RMS 0.000235413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001271899 RMS 0.000207951 Search for a saddle point. Step number 13 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04350 0.00349 0.00561 0.01990 0.02047 Eigenvalues --- 0.02674 0.06170 0.06479 0.07467 0.08229 Eigenvalues --- 0.10244 0.12895 0.14013 0.15327 0.15919 Eigenvalues --- 0.15974 0.15991 0.15998 0.16081 0.21486 Eigenvalues --- 0.21926 0.21972 0.22087 0.23914 0.25054 Eigenvalues --- 0.35064 0.35239 0.35557 0.35594 0.35674 Eigenvalues --- 0.36995 0.37579 0.41420 0.49098 0.53321 Eigenvalues --- 0.89036 1.05144 1.28133 5.54694 Eigenvectors required to have negative eigenvalues: R13 R4 R11 D4 D3 1 -0.68484 0.64576 0.13056 -0.12404 -0.12330 A6 A21 R1 D1 D2 1 -0.10626 -0.09110 -0.08572 0.07636 0.07562 RFO step: Lambda0=2.621526607D-08 Lambda=-2.96677463D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00212018 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74618 0.00003 0.00000 0.00004 0.00004 2.74622 R2 2.68667 0.00002 0.00000 -0.00006 -0.00006 2.68661 R3 2.05826 0.00002 0.00000 0.00006 0.00006 2.05831 R4 2.69295 -0.00007 0.00000 0.00060 0.00060 2.69354 R5 2.55994 0.00004 0.00000 0.00000 0.00000 2.55995 R6 2.05327 -0.00000 0.00000 -0.00000 -0.00000 2.05326 R7 2.74590 0.00007 0.00000 -0.00001 -0.00001 2.74589 R8 2.04836 0.00000 0.00000 0.00002 0.00002 2.04837 R9 2.04599 0.00001 0.00000 0.00003 0.00003 2.04602 R10 2.04603 0.00007 0.00000 0.00006 0.00006 2.04609 R11 4.02274 -0.00013 0.00000 -0.00100 -0.00100 4.02174 R12 2.19249 -0.00003 0.00000 0.00002 0.00002 2.19251 R13 2.62111 0.00003 0.00000 -0.00077 -0.00077 2.62034 R14 2.19053 0.00012 0.00000 0.00006 0.00006 2.19059 A1 2.04636 0.00015 0.00000 0.00023 0.00023 2.04659 A2 2.03565 -0.00007 0.00000 -0.00004 -0.00004 2.03561 A3 1.81207 0.00003 0.00000 -0.00011 -0.00011 1.81197 A4 1.95417 -0.00007 0.00000 -0.00008 -0.00008 1.95409 A5 1.82621 0.00001 0.00000 0.00043 0.00043 1.82664 A6 1.73853 -0.00006 0.00000 -0.00049 -0.00049 1.73804 A7 2.22052 -0.00002 0.00000 0.00018 0.00018 2.22070 A8 2.02388 0.00002 0.00000 0.00002 0.00002 2.02390 A9 2.03553 0.00000 0.00000 -0.00017 -0.00017 2.03536 A10 2.18026 0.00004 0.00000 0.00015 0.00015 2.18041 A11 2.06347 -0.00002 0.00000 -0.00002 -0.00002 2.06344 A12 2.03936 -0.00002 0.00000 -0.00011 -0.00011 2.03925 A13 2.02840 -0.00000 0.00000 0.00009 0.00009 2.02850 A14 2.00559 0.00006 0.00000 0.00012 0.00012 2.00570 A15 1.96058 -0.00003 0.00000 -0.00026 -0.00026 1.96032 A16 1.94895 -0.00005 0.00000 -0.00007 -0.00007 1.94888 A17 1.74830 0.00002 0.00000 0.00016 0.00016 1.74847 A18 1.73161 -0.00001 0.00000 -0.00009 -0.00009 1.73152 A19 3.07399 -0.00002 0.00000 -0.00005 -0.00005 3.07394 A20 3.11167 -0.00025 0.00000 -0.00080 -0.00080 3.11088 A21 3.22339 -0.00014 0.00000 -0.00134 -0.00134 3.22204 A22 3.13975 -0.00049 0.00000 -0.00019 -0.00019 3.13957 A23 3.15325 -0.00038 0.00000 0.00007 0.00007 3.15332 A24 3.27492 -0.00127 0.00000 -0.00143 -0.00143 3.27348 D1 2.89466 -0.00020 0.00000 -0.00064 -0.00064 2.89402 D2 -0.33714 -0.00018 0.00000 -0.00020 -0.00020 -0.33734 D3 0.50707 -0.00018 0.00000 -0.00074 -0.00074 0.50633 D4 -2.72473 -0.00015 0.00000 -0.00030 -0.00030 -2.72504 D5 -1.38497 -0.00009 0.00000 -0.00006 -0.00006 -1.38503 D6 1.66642 -0.00007 0.00000 0.00037 0.00037 1.66679 D7 -0.04525 0.00005 0.00000 0.00085 0.00085 -0.04439 D8 3.11190 -0.00002 0.00000 -0.00019 -0.00019 3.11171 D9 -3.09611 0.00002 0.00000 0.00041 0.00041 -3.09570 D10 0.06104 -0.00004 0.00000 -0.00064 -0.00064 0.06040 D11 0.32689 -0.00002 0.00000 -0.00362 -0.00362 0.32327 D12 2.64884 -0.00004 0.00000 -0.00349 -0.00349 2.64535 D13 -1.67196 -0.00003 0.00000 -0.00371 -0.00371 -1.67567 D14 -2.83007 0.00004 0.00000 -0.00259 -0.00259 -2.83265 D15 -0.50811 0.00002 0.00000 -0.00246 -0.00246 -0.51057 D16 1.45427 0.00003 0.00000 -0.00267 -0.00267 1.45160 Item Value Threshold Converged? Maximum Force 0.001272 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.008285 0.001800 NO RMS Displacement 0.002120 0.001200 NO Predicted change in Energy=-1.470280D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036386 -0.029308 0.003336 2 6 0 -0.027611 -0.036928 1.456527 3 6 0 1.055131 -0.002434 2.269915 4 6 0 2.435950 -0.003209 1.817452 5 1 0 2.601089 0.275974 0.784475 6 1 0 3.133885 0.490988 2.481523 7 1 0 0.891183 0.014376 3.341265 8 1 0 -1.000205 0.013106 1.938322 9 6 0 -1.253627 -0.379445 -0.642370 10 7 0 -2.251175 -0.591345 -1.195656 11 1 0 0.828557 -0.468003 -0.492450 12 1 0 0.168146 1.341071 -0.331154 13 6 0 0.390018 2.679504 -0.617684 14 7 0 0.420697 3.819664 -0.824729 15 35 0 3.286277 -1.954167 1.820349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453238 0.000000 3 C 2.515852 1.354665 0.000000 4 C 3.066618 2.490088 1.453061 0.000000 5 H 2.767607 2.731231 2.161950 1.082707 0.000000 6 H 4.057430 3.365170 2.146966 1.082744 1.791669 7 H 3.464688 2.097391 1.083952 2.169936 3.086971 8 H 2.162156 1.086540 2.081970 3.438319 3.790749 9 C 1.421692 2.454751 3.735492 4.450310 4.162246 10 N 2.580457 3.505095 4.825832 5.603023 5.312026 11 H 1.089212 2.171948 2.810471 2.852261 2.307792 12 H 1.425362 2.265615 3.058972 3.400961 2.880672 13 C 2.811609 3.443221 3.996672 4.160850 3.554129 14 N 3.963483 4.503156 4.958604 5.065247 4.461097 15 Br 4.248142 3.845780 2.998230 2.128215 2.552654 6 7 8 9 10 6 H 0.000000 7 H 2.448678 0.000000 8 H 4.196920 2.354910 0.000000 9 C 5.455880 4.541437 2.622650 0.000000 10 N 6.609990 5.552023 3.428134 1.160228 0.000000 11 H 3.883132 3.864451 3.079689 2.089451 3.161402 12 H 4.174854 3.971091 2.877336 2.253546 3.214764 13 C 4.682253 4.798682 3.946589 3.472657 4.243631 14 N 5.419666 5.661897 4.913583 4.524283 5.170443 15 Br 2.537549 3.453233 4.717839 5.399580 6.451120 11 12 13 14 15 11 H 0.000000 12 H 1.932591 0.000000 13 C 3.180377 1.386624 0.000000 14 N 4.319820 2.539846 1.159213 0.000000 15 Br 3.687562 5.020986 5.983579 6.967432 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.548423 0.684340 -0.138639 2 6 0 0.881968 0.499760 1.139511 3 6 0 -0.208995 -0.262383 1.392604 4 6 0 -0.953206 -1.008145 0.391916 5 1 0 -0.441116 -1.196530 -0.543247 6 1 0 -1.450577 -1.896171 0.761196 7 1 0 -0.570546 -0.317220 2.413009 8 1 0 1.360727 0.964485 1.997059 9 6 0 2.476146 1.756803 -0.240432 10 7 0 3.290086 2.578537 -0.332001 11 1 0 0.928400 0.596120 -1.029802 12 1 0 2.339969 -0.492225 -0.282884 13 6 0 3.079750 -1.659366 -0.397921 14 7 0 3.801924 -2.566133 -0.394299 15 35 0 -2.650155 0.062533 -0.317528 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4405165 0.4144355 0.3517997 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 535.1334301661 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 1.548423 0.684340 -0.138639 2 C 2 1.9255 1.100 0.881968 0.499760 1.139511 3 C 3 1.9255 1.100 -0.208995 -0.262383 1.392604 4 C 4 1.9255 1.100 -0.953206 -1.008145 0.391916 5 H 5 1.4430 1.100 -0.441116 -1.196530 -0.543247 6 H 6 1.4430 1.100 -1.450577 -1.896171 0.761196 7 H 7 1.4430 1.100 -0.570546 -0.317220 2.413009 8 H 8 1.4430 1.100 1.360727 0.964485 1.997059 9 C 9 1.9255 1.100 2.476146 1.756803 -0.240432 10 N 10 1.8300 1.100 3.290086 2.578537 -0.332001 11 H 11 1.4430 1.100 0.928400 0.596120 -1.029802 12 H 12 1.4430 1.100 2.339969 -0.492225 -0.282884 13 C 13 1.9255 1.100 3.079750 -1.659366 -0.397921 14 N 14 1.8300 1.100 3.801924 -2.566133 -0.394299 15 Br 15 2.0945 1.100 -2.650155 0.062533 -0.317528 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 6.71D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000320 -0.000031 0.000243 Ang= 0.05 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= 8236947. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1138. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 986 599. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1138. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1173 478. Error on total polarization charges = 0.02619 SCF Done: E(RB3LYP) = -2916.06699062 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0015 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 0.000109537 -0.000081053 -0.000160480 2 6 0.000009013 0.000085933 0.000006835 3 6 -0.000053505 -0.000402959 -0.000002425 4 6 0.000081411 -0.000125730 -0.000016173 5 1 -0.000001369 0.000059294 0.000025209 6 1 0.000062624 0.000045327 -0.000007549 7 1 -0.000008207 0.000088400 -0.000003627 8 1 0.000009766 0.000213713 -0.000003105 9 6 -0.000168486 -0.000050887 0.000304850 10 7 0.000139537 -0.000046261 -0.000202049 11 1 0.000085886 0.000157166 -0.000004065 12 1 -0.000012430 -0.000128151 -0.000271550 13 6 -0.000736229 0.000203684 0.000787758 14 7 0.000518746 -0.000073457 -0.000454733 15 35 -0.000036294 0.000054979 0.000001105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787758 RMS 0.000226180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001258867 RMS 0.000203241 Search for a saddle point. Step number 14 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04334 0.00300 0.00695 0.01988 0.02011 Eigenvalues --- 0.02679 0.06147 0.06473 0.07468 0.08142 Eigenvalues --- 0.10238 0.12433 0.14021 0.15310 0.15907 Eigenvalues --- 0.15968 0.15991 0.15996 0.16066 0.21468 Eigenvalues --- 0.21924 0.21973 0.22084 0.23868 0.25050 Eigenvalues --- 0.35064 0.35239 0.35554 0.35594 0.35674 Eigenvalues --- 0.36976 0.37579 0.41419 0.48853 0.53296 Eigenvalues --- 0.84128 1.05064 1.28128 5.53991 Eigenvectors required to have negative eigenvalues: R13 R4 R11 D4 D3 1 -0.68224 0.64442 0.13317 -0.12703 -0.12501 A6 A21 R1 D1 D2 1 -0.10556 -0.09621 -0.08636 0.07475 0.07273 RFO step: Lambda0=6.315405074D-10 Lambda=-2.32605778D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01957959 RMS(Int)= 0.00021882 Iteration 2 RMS(Cart)= 0.00023670 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74622 0.00000 0.00000 0.00016 0.00016 2.74638 R2 2.68661 0.00000 0.00000 -0.00057 -0.00057 2.68604 R3 2.05831 0.00001 0.00000 0.00012 0.00012 2.05843 R4 2.69354 -0.00004 0.00000 0.00327 0.00327 2.69681 R5 2.55995 0.00003 0.00000 -0.00054 -0.00054 2.55941 R6 2.05326 -0.00000 0.00000 0.00007 0.00007 2.05334 R7 2.74589 0.00010 0.00000 0.00107 0.00107 2.74696 R8 2.04837 -0.00000 0.00000 0.00007 0.00007 2.04845 R9 2.04602 -0.00001 0.00000 -0.00001 -0.00001 2.04601 R10 2.04609 0.00005 0.00000 0.00020 0.00020 2.04629 R11 4.02174 -0.00007 0.00000 -0.00606 -0.00606 4.01568 R12 2.19251 -0.00002 0.00000 0.00017 0.00017 2.19268 R13 2.62034 0.00003 0.00000 -0.00274 -0.00274 2.61760 R14 2.19059 0.00002 0.00000 -0.00012 -0.00012 2.19048 A1 2.04659 0.00012 0.00000 0.00048 0.00048 2.04707 A2 2.03561 -0.00006 0.00000 0.00014 0.00014 2.03575 A3 1.81197 0.00004 0.00000 -0.00030 -0.00030 1.81166 A4 1.95409 -0.00006 0.00000 -0.00034 -0.00034 1.95375 A5 1.82664 -0.00000 0.00000 0.00139 0.00139 1.82803 A6 1.73804 -0.00005 0.00000 -0.00154 -0.00154 1.73649 A7 2.22070 -0.00002 0.00000 0.00185 0.00185 2.22254 A8 2.02390 0.00001 0.00000 -0.00079 -0.00079 2.02311 A9 2.03536 0.00001 0.00000 -0.00106 -0.00106 2.03430 A10 2.18041 0.00002 0.00000 0.00086 0.00086 2.18127 A11 2.06344 -0.00001 0.00000 -0.00019 -0.00020 2.06325 A12 2.03925 -0.00001 0.00000 -0.00060 -0.00061 2.03864 A13 2.02850 -0.00003 0.00000 -0.00103 -0.00103 2.02747 A14 2.00570 0.00004 0.00000 -0.00044 -0.00045 2.00526 A15 1.96032 -0.00001 0.00000 -0.00122 -0.00122 1.95910 A16 1.94888 -0.00004 0.00000 -0.00133 -0.00133 1.94755 A17 1.74847 0.00003 0.00000 0.00341 0.00341 1.75188 A18 1.73152 0.00000 0.00000 0.00152 0.00152 1.73304 A19 3.07394 -0.00001 0.00000 -0.00016 -0.00016 3.07378 A20 3.11088 -0.00023 0.00000 -0.00271 -0.00271 3.10816 A21 3.22204 -0.00012 0.00000 -0.00114 -0.00114 3.22091 A22 3.13957 -0.00047 0.00000 -0.00256 -0.00256 3.13700 A23 3.15332 -0.00040 0.00000 0.00150 0.00150 3.15482 A24 3.27348 -0.00126 0.00000 -0.00974 -0.00974 3.26375 D1 2.89402 -0.00019 0.00000 -0.01181 -0.01181 2.88222 D2 -0.33734 -0.00018 0.00000 -0.01194 -0.01194 -0.34928 D3 0.50633 -0.00017 0.00000 -0.01202 -0.01202 0.49431 D4 -2.72504 -0.00015 0.00000 -0.01215 -0.01215 -2.73719 D5 -1.38503 -0.00010 0.00000 -0.01005 -0.01005 -1.39508 D6 1.66679 -0.00009 0.00000 -0.01018 -0.01018 1.65660 D7 -0.04439 0.00003 0.00000 0.00064 0.00064 -0.04375 D8 3.11171 -0.00002 0.00000 -0.00497 -0.00497 3.10673 D9 -3.09570 0.00001 0.00000 0.00076 0.00076 -3.09494 D10 0.06040 -0.00004 0.00000 -0.00485 -0.00485 0.05555 D11 0.32327 0.00001 0.00000 -0.02881 -0.02881 0.29446 D12 2.64535 -0.00004 0.00000 -0.03251 -0.03250 2.61285 D13 -1.67567 -0.00001 0.00000 -0.03167 -0.03167 -1.70734 D14 -2.83265 0.00006 0.00000 -0.02326 -0.02327 -2.85592 D15 -0.51057 0.00001 0.00000 -0.02696 -0.02696 -0.53753 D16 1.45160 0.00004 0.00000 -0.02613 -0.02613 1.42547 Item Value Threshold Converged? Maximum Force 0.001259 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.093774 0.001800 NO RMS Displacement 0.019551 0.001200 NO Predicted change in Energy=-1.169860D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037406 -0.023475 -0.000271 2 6 0 -0.025075 -0.034561 1.452958 3 6 0 1.058134 -0.008277 2.265557 4 6 0 2.439566 -0.015141 1.813190 5 1 0 2.602781 0.239425 0.773573 6 1 0 3.134727 0.500909 2.463584 7 1 0 0.894694 0.011649 3.336970 8 1 0 -0.996578 0.020100 1.936538 9 6 0 -1.253514 -0.379236 -0.644372 10 7 0 -2.249519 -0.596244 -1.198645 11 1 0 0.829051 -0.455535 -0.499363 12 1 0 0.160700 1.350337 -0.331915 13 6 0 0.377611 2.689623 -0.611152 14 7 0 0.411630 3.829752 -0.817503 15 35 0 3.295127 -1.959479 1.869973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453323 0.000000 3 C 2.516826 1.354382 0.000000 4 C 3.069870 2.490904 1.453629 0.000000 5 H 2.763790 2.728051 2.161783 1.082703 0.000000 6 H 4.050677 3.360424 2.147260 1.082852 1.790943 7 H 3.465144 2.097049 1.083991 2.170081 3.088761 8 H 2.161744 1.086579 2.081081 3.438538 3.788927 9 C 1.421391 2.454925 3.734838 4.450957 4.155036 10 N 2.580234 3.506370 4.825657 5.603244 5.304036 11 H 1.089274 2.172166 2.810213 2.852298 2.291168 12 H 1.427092 2.266766 3.065629 3.414563 2.901722 13 C 2.811817 3.441495 4.002153 4.176702 3.587801 14 N 3.964449 4.503179 4.965248 5.080971 4.497012 15 Br 4.283888 3.860434 2.994631 2.125008 2.552766 6 7 8 9 10 6 H 0.000000 7 H 2.453554 0.000000 8 H 4.192450 2.353336 0.000000 9 C 5.448919 4.540779 2.624230 0.000000 10 N 6.603467 5.552244 3.432071 1.160317 0.000000 11 H 3.874271 3.865232 3.081033 2.089002 3.160125 12 H 4.169075 3.973859 2.873100 2.255893 3.217072 13 C 4.673988 4.798603 3.937699 3.475567 4.247809 14 N 5.409435 5.663118 4.907264 4.529709 5.178458 15 Br 2.536063 3.435041 4.726721 5.432241 6.482123 11 12 13 14 15 11 H 0.000000 12 H 1.932849 0.000000 13 C 3.179357 1.385175 0.000000 14 N 4.317307 2.538949 1.159152 0.000000 15 Br 3.735924 5.062394 6.023457 7.003733 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.566137 0.682788 -0.145133 2 6 0 0.888088 0.496996 1.126826 3 6 0 -0.209245 -0.258647 1.370167 4 6 0 -0.952158 -0.997778 0.362792 5 1 0 -0.444619 -1.163013 -0.579199 6 1 0 -1.431417 -1.900393 0.720792 7 1 0 -0.575086 -0.317908 2.388835 8 1 0 1.363362 0.955408 1.989744 9 6 0 2.490204 1.758641 -0.239971 10 7 0 3.301509 2.583483 -0.328029 11 1 0 0.955276 0.590640 -1.042280 12 1 0 2.362977 -0.493285 -0.281106 13 6 0 3.103397 -1.659316 -0.385329 14 7 0 3.822497 -2.568437 -0.380154 15 35 0 -2.669059 0.059632 -0.307875 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4491323 0.4102784 0.3482233 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 534.3301454903 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 1.566137 0.682788 -0.145133 2 C 2 1.9255 1.100 0.888088 0.496996 1.126826 3 C 3 1.9255 1.100 -0.209245 -0.258647 1.370167 4 C 4 1.9255 1.100 -0.952158 -0.997778 0.362792 5 H 5 1.4430 1.100 -0.444619 -1.163013 -0.579199 6 H 6 1.4430 1.100 -1.431417 -1.900393 0.720792 7 H 7 1.4430 1.100 -0.575086 -0.317908 2.388835 8 H 8 1.4430 1.100 1.363362 0.955408 1.989744 9 C 9 1.9255 1.100 2.490204 1.758641 -0.239971 10 N 10 1.8300 1.100 3.301509 2.583483 -0.328029 11 H 11 1.4430 1.100 0.955276 0.590640 -1.042280 12 H 12 1.4430 1.100 2.362977 -0.493285 -0.281106 13 C 13 1.9255 1.100 3.103397 -1.659316 -0.385329 14 N 14 1.8300 1.100 3.822497 -2.568437 -0.380154 15 Br 15 2.0945 1.100 -2.669059 0.059632 -0.307875 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 6.80D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000136 -0.000087 -0.000328 Ang= 0.04 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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= 8266800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 987 571. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 943. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 984 618. Error on total polarization charges = 0.02622 SCF Done: E(RB3LYP) = -2916.06700157 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0015 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 0.000268753 -0.000081219 -0.000213040 2 6 -0.000041767 -0.000215508 -0.000022104 3 6 0.000067387 -0.000077940 0.000078827 4 6 -0.000034925 -0.000069216 -0.000002463 5 1 0.000022950 0.000083327 0.000015009 6 1 0.000116492 -0.000098743 0.000070645 7 1 -0.000007086 0.000129685 -0.000003458 8 1 -0.000014732 0.000196620 -0.000041730 9 6 -0.000130791 0.000001368 0.000149673 10 7 0.000076279 -0.000035095 -0.000124472 11 1 0.000026119 0.000079189 0.000008342 12 1 -0.000152735 -0.000064953 -0.000072177 13 6 -0.000627892 0.000107905 0.000639700 14 7 0.000469966 -0.000021191 -0.000424656 15 35 -0.000038017 0.000065770 -0.000058095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000639700 RMS 0.000189559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001141949 RMS 0.000192160 Search for a saddle point. Step number 15 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04341 0.00363 0.00526 0.01949 0.01997 Eigenvalues --- 0.02676 0.06088 0.06458 0.07469 0.08050 Eigenvalues --- 0.10235 0.12081 0.14022 0.15311 0.15900 Eigenvalues --- 0.15966 0.15990 0.15992 0.16037 0.21421 Eigenvalues --- 0.21923 0.21973 0.22083 0.23822 0.25047 Eigenvalues --- 0.35064 0.35239 0.35548 0.35594 0.35673 Eigenvalues --- 0.36969 0.37576 0.41418 0.48597 0.53226 Eigenvalues --- 0.78376 1.05113 1.28128 5.53097 Eigenvectors required to have negative eigenvalues: R13 R4 R11 D4 D3 1 -0.68176 0.64471 0.13526 -0.12480 -0.12160 A6 A21 R1 D1 D2 1 -0.10367 -0.09800 -0.08684 0.07883 0.07563 RFO step: Lambda0=1.035548466D-08 Lambda=-5.62200636D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01202115 RMS(Int)= 0.00006243 Iteration 2 RMS(Cart)= 0.00007151 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74638 0.00003 0.00000 0.00023 0.00023 2.74662 R2 2.68604 0.00004 0.00000 0.00008 0.00008 2.68612 R3 2.05843 -0.00002 0.00000 0.00000 0.00000 2.05843 R4 2.69681 -0.00005 0.00000 -0.00100 -0.00100 2.69581 R5 2.55941 0.00016 0.00000 0.00025 0.00025 2.55966 R6 2.05334 0.00000 0.00000 -0.00001 -0.00001 2.05332 R7 2.74696 0.00005 0.00000 -0.00011 -0.00011 2.74685 R8 2.04845 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R9 2.04601 0.00001 0.00000 0.00005 0.00005 2.04606 R10 2.04629 0.00006 0.00000 0.00006 0.00006 2.04635 R11 4.01568 -0.00008 0.00000 -0.00062 -0.00062 4.01506 R12 2.19268 0.00000 0.00000 0.00001 0.00001 2.19269 R13 2.61760 0.00002 0.00000 0.00096 0.00096 2.61856 R14 2.19048 0.00007 0.00000 0.00001 0.00001 2.19049 A1 2.04707 0.00007 0.00000 -0.00005 -0.00005 2.04702 A2 2.03575 -0.00003 0.00000 -0.00003 -0.00003 2.03572 A3 1.81166 0.00002 0.00000 0.00015 0.00015 1.81181 A4 1.95375 -0.00004 0.00000 -0.00009 -0.00009 1.95366 A5 1.82803 -0.00006 0.00000 0.00069 0.00069 1.82872 A6 1.73649 0.00002 0.00000 -0.00063 -0.00063 1.73586 A7 2.22254 0.00005 0.00000 -0.00004 -0.00004 2.22251 A8 2.02311 -0.00007 0.00000 -0.00005 -0.00005 2.02306 A9 2.03430 0.00002 0.00000 0.00010 0.00010 2.03440 A10 2.18127 0.00001 0.00000 -0.00017 -0.00017 2.18110 A11 2.06325 -0.00001 0.00000 0.00013 0.00013 2.06337 A12 2.03864 -0.00000 0.00000 0.00004 0.00004 2.03868 A13 2.02747 -0.00001 0.00000 0.00011 0.00011 2.02758 A14 2.00526 0.00008 0.00000 0.00041 0.00041 2.00567 A15 1.95910 0.00002 0.00000 -0.00009 -0.00009 1.95902 A16 1.94755 -0.00003 0.00000 0.00036 0.00036 1.94791 A17 1.75188 -0.00003 0.00000 -0.00046 -0.00046 1.75142 A18 1.73304 -0.00005 0.00000 -0.00058 -0.00058 1.73246 A19 3.07378 0.00001 0.00000 -0.00004 -0.00004 3.07374 A20 3.10816 -0.00015 0.00000 -0.00486 -0.00486 3.10330 A21 3.22091 -0.00011 0.00000 -0.01120 -0.01120 3.20970 A22 3.13700 -0.00028 0.00000 0.00020 0.00020 3.13720 A23 3.15482 -0.00060 0.00000 -0.00186 -0.00186 3.15296 A24 3.26375 -0.00114 0.00000 -0.00703 -0.00703 3.25672 D1 2.88222 -0.00009 0.00000 0.00643 0.00643 2.88865 D2 -0.34928 -0.00010 0.00000 0.00667 0.00667 -0.34262 D3 0.49431 -0.00009 0.00000 0.00668 0.00668 0.50100 D4 -2.73719 -0.00010 0.00000 0.00692 0.00692 -2.73027 D5 -1.39508 -0.00011 0.00000 0.00736 0.00736 -1.38772 D6 1.65660 -0.00013 0.00000 0.00760 0.00760 1.66420 D7 -0.04375 -0.00001 0.00000 0.00127 0.00127 -0.04248 D8 3.10673 0.00001 0.00000 0.00112 0.00112 3.10785 D9 -3.09494 0.00001 0.00000 0.00104 0.00104 -3.09390 D10 0.05555 0.00003 0.00000 0.00089 0.00089 0.05644 D11 0.29446 0.00009 0.00000 -0.00279 -0.00279 0.29167 D12 2.61285 0.00013 0.00000 -0.00166 -0.00166 2.61119 D13 -1.70734 0.00012 0.00000 -0.00219 -0.00219 -1.70954 D14 -2.85592 0.00007 0.00000 -0.00263 -0.00263 -2.85855 D15 -0.53753 0.00011 0.00000 -0.00150 -0.00150 -0.53903 D16 1.42547 0.00010 0.00000 -0.00204 -0.00204 1.42343 Item Value Threshold Converged? Maximum Force 0.001142 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.057382 0.001800 NO RMS Displacement 0.012036 0.001200 NO Predicted change in Energy=-2.805824D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041946 -0.027295 -0.000573 2 6 0 -0.028201 -0.039448 1.452759 3 6 0 1.055764 -0.008575 2.264407 4 6 0 2.436626 -0.006932 1.810439 5 1 0 2.597098 0.247778 0.770405 6 1 0 3.129747 0.513117 2.459875 7 1 0 0.893426 0.008671 3.336033 8 1 0 -0.999532 0.009935 1.937236 9 6 0 -1.259327 -0.380644 -0.643690 10 7 0 -2.256280 -0.595609 -1.197066 11 1 0 0.823224 -0.460625 -0.500801 12 1 0 0.159248 1.345683 -0.331522 13 6 0 0.385987 2.684481 -0.607785 14 7 0 0.441996 3.824943 -0.807429 15 35 0 3.304101 -1.945635 1.866834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453447 0.000000 3 C 2.517033 1.354514 0.000000 4 C 3.069772 2.490856 1.453571 0.000000 5 H 2.763083 2.727692 2.161821 1.082728 0.000000 6 H 4.050368 3.360394 2.147504 1.082882 1.791208 7 H 3.465422 2.097244 1.083989 2.170056 3.089031 8 H 2.161818 1.086572 2.081255 3.438537 3.788642 9 C 1.421433 2.455032 3.735654 4.452244 4.155309 10 N 2.580281 3.506454 4.826597 5.604908 5.304481 11 H 1.089276 2.172259 2.811547 2.854949 2.294434 12 H 1.426560 2.266579 3.062124 3.406466 2.891842 13 C 2.811683 3.440520 3.993825 4.158922 3.567344 14 N 3.965471 4.501450 4.950632 5.051243 4.464319 15 Br 4.285239 3.861250 2.994209 2.124680 2.552072 6 7 8 9 10 6 H 0.000000 7 H 2.454231 0.000000 8 H 4.192527 2.353704 0.000000 9 C 5.449302 4.541377 2.623209 0.000000 10 N 6.603921 5.552908 3.430736 1.160323 0.000000 11 H 3.877347 3.866065 3.080241 2.088979 3.160118 12 H 4.160399 3.972099 2.876500 2.256105 3.217539 13 C 4.653340 4.792823 3.943347 3.478985 4.252977 14 N 5.372846 5.651194 4.915840 4.539634 5.193630 15 Br 2.535262 3.433542 4.727628 5.438456 6.490600 11 12 13 14 15 11 H 0.000000 12 H 1.931907 0.000000 13 C 3.177155 1.385681 0.000000 14 N 4.313404 2.540309 1.159159 0.000000 15 Br 3.737071 5.055259 6.006422 6.974447 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.570654 0.686374 -0.146952 2 6 0 0.891209 0.509424 1.125664 3 6 0 -0.207055 -0.243839 1.372885 4 6 0 -0.948501 -0.990047 0.369739 5 1 0 -0.440439 -1.160306 -0.571103 6 1 0 -1.427718 -1.890684 0.732836 7 1 0 -0.574653 -0.295409 2.391337 8 1 0 1.365949 0.973308 1.985939 9 6 0 2.501630 1.755982 -0.245400 10 7 0 3.318244 2.575282 -0.336165 11 1 0 0.959252 0.595205 -1.043834 12 1 0 2.358751 -0.495337 -0.279382 13 6 0 3.085027 -1.671060 -0.380933 14 7 0 3.781723 -2.597472 -0.376061 15 35 0 -2.665677 0.061359 -0.308578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4409069 0.4118085 0.3489356 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 534.4664078156 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 1.570654 0.686374 -0.146952 2 C 2 1.9255 1.100 0.891209 0.509424 1.125664 3 C 3 1.9255 1.100 -0.207055 -0.243839 1.372885 4 C 4 1.9255 1.100 -0.948501 -0.990047 0.369739 5 H 5 1.4430 1.100 -0.440439 -1.160306 -0.571103 6 H 6 1.4430 1.100 -1.427718 -1.890684 0.732836 7 H 7 1.4430 1.100 -0.574653 -0.295409 2.391337 8 H 8 1.4430 1.100 1.365949 0.973308 1.985939 9 C 9 1.9255 1.100 2.501630 1.755982 -0.245400 10 N 10 1.8300 1.100 3.318244 2.575282 -0.336165 11 H 11 1.4430 1.100 0.959252 0.595205 -1.043834 12 H 12 1.4430 1.100 2.358751 -0.495337 -0.279382 13 C 13 1.9255 1.100 3.085027 -1.671060 -0.380933 14 N 14 1.8300 1.100 3.781723 -2.597472 -0.376061 15 Br 15 2.0945 1.100 -2.665677 0.061359 -0.308578 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 6.74D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 0.002279 -0.000176 0.001916 Ang= 0.34 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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= 8197227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1405 129. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 789 209. Error on total polarization charges = 0.02621 SCF Done: E(RB3LYP) = -2916.06700563 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0015 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 0.000265325 -0.000051113 -0.000211424 2 6 0.000022371 -0.000239241 0.000047422 3 6 -0.000072805 -0.000067797 -0.000017515 4 6 0.000033508 -0.000140389 -0.000038812 5 1 -0.000007420 0.000152787 0.000047067 6 1 0.000066446 -0.000056779 0.000046511 7 1 -0.000019905 0.000159744 -0.000008030 8 1 0.000000708 0.000219525 -0.000012494 9 6 -0.000114562 -0.000022927 0.000158235 10 7 0.000090978 -0.000028486 -0.000117732 11 1 0.000050469 0.000089763 0.000011774 12 1 -0.000164336 -0.000110763 -0.000065246 13 6 -0.000514360 0.000188857 0.000681862 14 7 0.000371983 -0.000060164 -0.000466683 15 35 -0.000008401 -0.000033018 -0.000054936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681862 RMS 0.000186489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001102087 RMS 0.000185409 Search for a saddle point. Step number 16 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04339 0.00344 0.00918 0.01918 0.02000 Eigenvalues --- 0.02682 0.06040 0.06459 0.07470 0.07991 Eigenvalues --- 0.10233 0.11694 0.14026 0.15316 0.15896 Eigenvalues --- 0.15966 0.15983 0.15992 0.16022 0.21373 Eigenvalues --- 0.21926 0.21975 0.22084 0.23791 0.25045 Eigenvalues --- 0.35064 0.35239 0.35542 0.35594 0.35673 Eigenvalues --- 0.36964 0.37573 0.41417 0.48435 0.53176 Eigenvalues --- 0.73353 1.05138 1.28128 5.52384 Eigenvectors required to have negative eigenvalues: R13 R4 R11 D4 D3 1 -0.68158 0.64517 0.13946 -0.13216 -0.12829 A6 R1 A21 D1 A3 1 -0.10115 -0.08758 -0.07983 0.07260 -0.07225 RFO step: Lambda0=6.301710129D-08 Lambda=-2.65195756D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00106381 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74662 0.00001 0.00000 -0.00007 -0.00007 2.74655 R2 2.68612 0.00002 0.00000 -0.00010 -0.00010 2.68602 R3 2.05843 -0.00000 0.00000 -0.00001 -0.00001 2.05843 R4 2.69581 -0.00005 0.00000 0.00108 0.00108 2.69689 R5 2.55966 -0.00003 0.00000 -0.00012 -0.00012 2.55954 R6 2.05332 0.00000 0.00000 0.00002 0.00002 2.05334 R7 2.74685 0.00008 0.00000 0.00005 0.00005 2.74690 R8 2.04844 -0.00000 0.00000 0.00000 0.00000 2.04844 R9 2.04606 -0.00001 0.00000 0.00000 0.00000 2.04606 R10 2.04635 0.00004 0.00000 -0.00001 -0.00001 2.04634 R11 4.01506 0.00003 0.00000 -0.00007 -0.00007 4.01499 R12 2.19269 -0.00002 0.00000 0.00003 0.00003 2.19272 R13 2.61856 0.00007 0.00000 -0.00084 -0.00084 2.61772 R14 2.19049 0.00004 0.00000 0.00000 0.00000 2.19049 A1 2.04702 0.00007 0.00000 -0.00009 -0.00009 2.04693 A2 2.03572 -0.00004 0.00000 0.00011 0.00011 2.03583 A3 1.81181 0.00006 0.00000 0.00026 0.00026 1.81207 A4 1.95366 -0.00003 0.00000 0.00007 0.00007 1.95373 A5 1.82872 -0.00010 0.00000 -0.00039 -0.00039 1.82833 A6 1.73586 0.00003 0.00000 -0.00000 -0.00000 1.73586 A7 2.22251 -0.00003 0.00000 0.00008 0.00008 2.22259 A8 2.02306 -0.00000 0.00000 -0.00007 -0.00007 2.02300 A9 2.03440 0.00003 0.00000 0.00004 0.00004 2.03443 A10 2.18110 -0.00003 0.00000 -0.00011 -0.00011 2.18098 A11 2.06337 -0.00000 0.00000 0.00004 0.00004 2.06341 A12 2.03868 0.00003 0.00000 0.00008 0.00008 2.03876 A13 2.02758 -0.00005 0.00000 -0.00021 -0.00021 2.02737 A14 2.00567 0.00004 0.00000 -0.00014 -0.00014 2.00553 A15 1.95902 0.00002 0.00000 0.00009 0.00009 1.95910 A16 1.94791 -0.00002 0.00000 -0.00015 -0.00015 1.94776 A17 1.75142 0.00002 0.00000 0.00032 0.00032 1.75174 A18 1.73246 -0.00000 0.00000 0.00024 0.00024 1.73270 A19 3.07374 -0.00001 0.00000 -0.00000 -0.00000 3.07374 A20 3.10330 0.00003 0.00000 -0.00006 -0.00006 3.10324 A21 3.20970 0.00011 0.00000 -0.00073 -0.00073 3.20898 A22 3.13720 -0.00028 0.00000 0.00011 0.00011 3.13731 A23 3.15296 -0.00055 0.00000 -0.00093 -0.00093 3.15202 A24 3.25672 -0.00110 0.00000 -0.00202 -0.00202 3.25471 D1 2.88865 -0.00012 0.00000 -0.00101 -0.00101 2.88764 D2 -0.34262 -0.00013 0.00000 -0.00029 -0.00029 -0.34291 D3 0.50100 -0.00011 0.00000 -0.00117 -0.00117 0.49983 D4 -2.73027 -0.00012 0.00000 -0.00045 -0.00045 -2.73072 D5 -1.38772 -0.00017 0.00000 -0.00137 -0.00137 -1.38909 D6 1.66420 -0.00017 0.00000 -0.00065 -0.00065 1.66355 D7 -0.04248 -0.00003 0.00000 0.00054 0.00054 -0.04194 D8 3.10785 -0.00000 0.00000 -0.00061 -0.00061 3.10725 D9 -3.09390 -0.00002 0.00000 -0.00018 -0.00018 -3.09408 D10 0.05644 0.00001 0.00000 -0.00133 -0.00133 0.05511 D11 0.29167 0.00014 0.00000 -0.00117 -0.00117 0.29050 D12 2.61119 0.00010 0.00000 -0.00179 -0.00179 2.60940 D13 -1.70954 0.00014 0.00000 -0.00151 -0.00151 -1.71104 D14 -2.85855 0.00012 0.00000 -0.00004 -0.00004 -2.85859 D15 -0.53903 0.00007 0.00000 -0.00066 -0.00066 -0.53969 D16 1.42343 0.00011 0.00000 -0.00038 -0.00038 1.42305 Item Value Threshold Converged? Maximum Force 0.001102 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.003396 0.001800 NO RMS Displacement 0.001064 0.001200 YES Predicted change in Energy=-1.294470D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041803 -0.026770 -0.000401 2 6 0 -0.028040 -0.039494 1.452890 3 6 0 1.055836 -0.009498 2.264586 4 6 0 2.436695 -0.007754 1.810533 5 1 0 2.596842 0.246709 0.770386 6 1 0 3.129545 0.513147 2.459562 7 1 0 0.893467 0.007992 3.336203 8 1 0 -0.999417 0.009500 1.937335 9 6 0 -1.259021 -0.380477 -0.643512 10 7 0 -2.255944 -0.595736 -1.196858 11 1 0 0.823593 -0.459309 -0.500914 12 1 0 0.158280 1.346980 -0.331293 13 6 0 0.384653 2.685253 -0.608175 14 7 0 0.442396 3.825382 -0.809226 15 35 0 3.304847 -1.946080 1.868005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453412 0.000000 3 C 2.516997 1.354451 0.000000 4 C 3.069657 2.490750 1.453595 0.000000 5 H 2.762489 2.727220 2.161707 1.082730 0.000000 6 H 4.049737 3.359932 2.147427 1.082875 1.791111 7 H 3.465381 2.097212 1.083989 2.170131 3.088995 8 H 2.161749 1.086582 2.081229 3.438493 3.788286 9 C 1.421379 2.454890 3.735401 4.451918 4.154533 10 N 2.580243 3.506298 4.826298 5.604550 5.303705 11 H 1.089272 2.172297 2.811452 2.854608 2.293268 12 H 1.427134 2.267231 3.063369 3.407917 2.893246 13 C 2.811818 3.441300 3.995613 4.160926 3.569412 14 N 3.965819 4.502860 4.952871 5.053048 4.465838 15 Br 4.286578 3.862062 2.994274 2.124641 2.552325 6 7 8 9 10 6 H 0.000000 7 H 2.454328 0.000000 8 H 4.192219 2.353687 0.000000 9 C 5.448590 4.541172 2.623022 0.000000 10 N 6.603220 5.552650 3.430501 1.160338 0.000000 11 H 3.876533 3.866099 3.080293 2.088977 3.160142 12 H 4.160837 3.972898 2.876767 2.256176 3.217426 13 C 4.654404 4.794240 3.943973 3.478736 4.252551 14 N 5.373699 5.653363 4.917660 4.539992 5.193995 15 Br 2.535442 3.433475 4.728190 5.439459 6.491472 11 12 13 14 15 11 H 0.000000 12 H 1.932380 0.000000 13 C 3.176860 1.385237 0.000000 14 N 4.312650 2.540004 1.159160 0.000000 15 Br 3.738835 5.057869 6.009013 6.976458 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.571182 0.686039 -0.146923 2 6 0 0.891216 0.509983 1.125499 3 6 0 -0.207465 -0.242546 1.372755 4 6 0 -0.948557 -0.989308 0.369724 5 1 0 -0.440176 -1.159490 -0.570963 6 1 0 -1.426887 -1.890329 0.733014 7 1 0 -0.575073 -0.293923 2.391213 8 1 0 1.365582 0.974609 1.985591 9 6 0 2.501743 1.755901 -0.245769 10 7 0 3.318084 2.575469 -0.336761 11 1 0 0.960368 0.593711 -1.044082 12 1 0 2.360603 -0.495624 -0.278065 13 6 0 3.087261 -1.670597 -0.379494 14 7 0 3.783318 -2.597497 -0.376185 15 35 0 -2.666472 0.060812 -0.308595 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4411234 0.4115824 0.3487790 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 534.4178310708 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 1.571182 0.686039 -0.146923 2 C 2 1.9255 1.100 0.891216 0.509983 1.125499 3 C 3 1.9255 1.100 -0.207465 -0.242546 1.372755 4 C 4 1.9255 1.100 -0.948557 -0.989308 0.369724 5 H 5 1.4430 1.100 -0.440176 -1.159490 -0.570963 6 H 6 1.4430 1.100 -1.426887 -1.890329 0.733014 7 H 7 1.4430 1.100 -0.575073 -0.293923 2.391213 8 H 8 1.4430 1.100 1.365582 0.974609 1.985591 9 C 9 1.9255 1.100 2.501743 1.755901 -0.245769 10 N 10 1.8300 1.100 3.318084 2.575469 -0.336761 11 H 11 1.4430 1.100 0.960368 0.593711 -1.044082 12 H 12 1.4430 1.100 2.360603 -0.495624 -0.278065 13 C 13 1.9255 1.100 3.087261 -1.670597 -0.379494 14 N 14 1.8300 1.100 3.783318 -2.597497 -0.376185 15 Br 15 2.0945 1.100 -2.666472 0.060812 -0.308595 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 6.74D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000155 0.000012 -0.000077 Ang= 0.02 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= 8187312. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1455. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 803 254. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 580. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1348 104. Error on total polarization charges = 0.02621 SCF Done: E(RB3LYP) = -2916.06700815 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0015 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 0.000234934 -0.000082313 -0.000198899 2 6 -0.000028969 -0.000299148 -0.000001208 3 6 -0.000009016 -0.000008764 0.000016595 4 6 0.000001754 -0.000102525 -0.000026459 5 1 0.000006618 0.000128431 0.000042861 6 1 0.000090276 -0.000079794 0.000059688 7 1 -0.000013785 0.000131652 -0.000006954 8 1 0.000005276 0.000246884 -0.000014064 9 6 -0.000120165 -0.000027528 0.000147571 10 7 0.000088899 -0.000026320 -0.000119698 11 1 0.000049295 0.000097349 0.000011290 12 1 -0.000134923 -0.000053881 -0.000079599 13 6 -0.000519136 0.000188336 0.000683782 14 7 0.000364413 -0.000100972 -0.000455149 15 35 -0.000015470 -0.000011406 -0.000059757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683782 RMS 0.000185275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001090354 RMS 0.000182344 Search for a saddle point. Step number 17 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04326 0.00379 0.00980 0.01691 0.01999 Eigenvalues --- 0.02711 0.06002 0.06469 0.07470 0.07826 Eigenvalues --- 0.10257 0.10680 0.14000 0.15228 0.15860 Eigenvalues --- 0.15946 0.15974 0.15992 0.15996 0.21272 Eigenvalues --- 0.21854 0.21977 0.22091 0.23724 0.25043 Eigenvalues --- 0.35064 0.35239 0.35474 0.35594 0.35673 Eigenvalues --- 0.36930 0.37560 0.41419 0.47925 0.51305 Eigenvalues --- 0.56811 1.05319 1.28124 5.50729 Eigenvectors required to have negative eigenvalues: R13 R4 R11 D4 D3 1 -0.67581 0.64018 0.13885 -0.13849 -0.12831 A6 R1 A21 D12 D1 1 -0.09207 -0.08660 -0.08384 0.07644 0.07229 RFO step: Lambda0=1.730304687D-07 Lambda=-4.53512607D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02465401 RMS(Int)= 0.00021632 Iteration 2 RMS(Cart)= 0.00031903 RMS(Int)= 0.00000434 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74655 0.00001 0.00000 0.00108 0.00108 2.74763 R2 2.68602 0.00003 0.00000 0.00027 0.00027 2.68629 R3 2.05843 -0.00001 0.00000 -0.00023 -0.00023 2.05820 R4 2.69689 -0.00004 0.00000 0.00292 0.00292 2.69982 R5 2.55954 0.00006 0.00000 -0.00022 -0.00022 2.55932 R6 2.05334 -0.00000 0.00000 0.00011 0.00011 2.05345 R7 2.74690 0.00007 0.00000 0.00172 0.00172 2.74861 R8 2.04844 -0.00000 0.00000 -0.00003 -0.00003 2.04841 R9 2.04606 -0.00001 0.00000 0.00005 0.00005 2.04611 R10 2.04634 0.00005 0.00000 0.00047 0.00047 2.04681 R11 4.01499 0.00000 0.00000 -0.01107 -0.01107 4.00392 R12 2.19272 -0.00001 0.00000 0.00015 0.00015 2.19287 R13 2.61772 0.00002 0.00000 -0.00040 -0.00040 2.61732 R14 2.19049 -0.00000 0.00000 -0.00003 -0.00003 2.19047 A1 2.04693 0.00009 0.00000 -0.00136 -0.00136 2.04558 A2 2.03583 -0.00004 0.00000 0.00132 0.00132 2.03715 A3 1.81207 0.00004 0.00000 0.00330 0.00329 1.81536 A4 1.95373 -0.00004 0.00000 -0.00021 -0.00021 1.95352 A5 1.82833 -0.00009 0.00000 -0.00713 -0.00713 1.82120 A6 1.73586 0.00003 0.00000 0.00424 0.00423 1.74009 A7 2.22259 -0.00001 0.00000 0.00365 0.00365 2.22624 A8 2.02300 -0.00001 0.00000 -0.00246 -0.00246 2.02053 A9 2.03443 0.00002 0.00000 -0.00097 -0.00097 2.03346 A10 2.18098 -0.00000 0.00000 0.00030 0.00028 2.18127 A11 2.06341 -0.00001 0.00000 0.00016 0.00015 2.06356 A12 2.03876 0.00001 0.00000 -0.00039 -0.00041 2.03835 A13 2.02737 -0.00003 0.00000 -0.00180 -0.00180 2.02556 A14 2.00553 0.00006 0.00000 0.00017 0.00017 2.00570 A15 1.95910 0.00001 0.00000 -0.00132 -0.00132 1.95778 A16 1.94776 -0.00003 0.00000 -0.00103 -0.00103 1.94673 A17 1.75174 -0.00000 0.00000 0.00338 0.00338 1.75512 A18 1.73270 -0.00002 0.00000 0.00152 0.00152 1.73423 A19 3.07374 -0.00001 0.00000 -0.00073 -0.00073 3.07302 A20 3.10324 0.00003 0.00000 0.00026 0.00026 3.10350 A21 3.20898 0.00011 0.00000 -0.00857 -0.00857 3.20040 A22 3.13731 -0.00028 0.00000 -0.00017 -0.00017 3.13714 A23 3.15202 -0.00052 0.00000 -0.01377 -0.01377 3.13825 A24 3.25471 -0.00109 0.00000 -0.03835 -0.03835 3.21635 D1 2.88764 -0.00011 0.00000 -0.01992 -0.01992 2.86772 D2 -0.34291 -0.00013 0.00000 -0.01693 -0.01694 -0.35985 D3 0.49983 -0.00011 0.00000 -0.01952 -0.01952 0.48032 D4 -2.73072 -0.00013 0.00000 -0.01654 -0.01653 -2.74725 D5 -1.38909 -0.00015 0.00000 -0.02717 -0.02717 -1.41625 D6 1.66355 -0.00017 0.00000 -0.02418 -0.02419 1.63936 D7 -0.04194 -0.00004 0.00000 0.00562 0.00562 -0.03633 D8 3.10725 0.00001 0.00000 -0.00533 -0.00533 3.10191 D9 -3.09408 -0.00001 0.00000 0.00268 0.00268 -3.09140 D10 0.05511 0.00003 0.00000 -0.00827 -0.00827 0.04684 D11 0.29050 0.00014 0.00000 -0.03134 -0.03134 0.25917 D12 2.60940 0.00013 0.00000 -0.03471 -0.03471 2.57469 D13 -1.71104 0.00015 0.00000 -0.03356 -0.03356 -1.74460 D14 -2.85859 0.00009 0.00000 -0.02053 -0.02053 -2.87912 D15 -0.53969 0.00009 0.00000 -0.02390 -0.02390 -0.56360 D16 1.42305 0.00011 0.00000 -0.02275 -0.02275 1.40030 Item Value Threshold Converged? Maximum Force 0.001090 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.082417 0.001800 NO RMS Displacement 0.024621 0.001200 NO Predicted change in Energy=-2.280915D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038505 -0.014038 -0.001558 2 6 0 -0.021890 -0.037922 1.452134 3 6 0 1.060829 -0.024880 2.265623 4 6 0 2.443349 -0.026621 1.813721 5 1 0 2.602611 0.210232 0.769261 6 1 0 3.133087 0.510740 2.452988 7 1 0 0.897068 -0.008911 3.337036 8 1 0 -0.993171 0.014154 1.936578 9 6 0 -1.254248 -0.375312 -0.643569 10 7 0 -2.250046 -0.596178 -1.196904 11 1 0 0.829401 -0.433930 -0.508194 12 1 0 0.137153 1.365974 -0.326892 13 6 0 0.351068 2.704291 -0.612285 14 7 0 0.431051 3.837945 -0.840436 15 35 0 3.314172 -1.955697 1.911619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453983 0.000000 3 C 2.519675 1.354332 0.000000 4 C 3.074897 2.491641 1.454503 0.000000 5 H 2.760426 2.723216 2.161358 1.082756 0.000000 6 H 4.044649 3.355088 2.148545 1.083124 1.790711 7 H 3.467208 2.097184 1.083974 2.170665 3.090367 8 H 2.160684 1.086639 2.080555 3.438956 3.785594 9 C 1.421523 2.454488 3.734405 4.453322 4.149014 10 N 2.580436 3.506241 4.824661 5.605016 5.297582 11 H 1.089151 2.173570 2.813350 2.856925 2.278401 12 H 1.428682 2.271817 3.083632 3.440943 2.935264 13 C 2.813196 3.452630 4.029204 4.209635 3.632966 14 N 3.970135 4.525856 4.996562 5.101839 4.524057 15 Br 4.320964 3.875345 2.988466 2.118785 2.550010 6 7 8 9 10 6 H 0.000000 7 H 2.459951 0.000000 8 H 4.187992 2.352619 0.000000 9 C 5.442652 4.539563 2.622404 0.000000 10 N 6.597355 5.550299 3.430881 1.160419 0.000000 11 H 3.868846 3.869240 3.082119 2.088864 3.159689 12 H 4.175498 3.986496 2.868510 2.251302 3.210245 13 C 4.684783 4.822522 3.942147 3.473036 4.242719 14 N 5.405361 5.697959 4.935746 4.542083 5.193918 15 Br 2.531636 3.415287 4.736469 5.467821 6.517033 11 12 13 14 15 11 H 0.000000 12 H 1.936939 0.000000 13 C 3.176172 1.385028 0.000000 14 N 4.303252 2.541799 1.159146 0.000000 15 Br 3.787527 5.112522 6.071702 7.032245 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.585832 0.678297 -0.150254 2 6 0 0.889716 0.512577 1.115458 3 6 0 -0.218442 -0.227477 1.357370 4 6 0 -0.955527 -0.978005 0.352884 5 1 0 -0.448133 -1.135270 -0.590609 6 1 0 -1.418185 -1.889018 0.712276 7 1 0 -0.592238 -0.273925 2.373794 8 1 0 1.359210 0.978882 1.977385 9 6 0 2.508789 1.755001 -0.248174 10 7 0 3.319895 2.579939 -0.338491 11 1 0 0.989230 0.570422 -1.055062 12 1 0 2.396410 -0.493483 -0.255261 13 6 0 3.138822 -1.658899 -0.349761 14 7 0 3.830591 -2.588693 -0.373418 15 35 0 -2.686710 0.051849 -0.304123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4532392 0.4058217 0.3446209 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 533.4450384877 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 1.585832 0.678297 -0.150254 2 C 2 1.9255 1.100 0.889716 0.512577 1.115458 3 C 3 1.9255 1.100 -0.218442 -0.227477 1.357370 4 C 4 1.9255 1.100 -0.955527 -0.978005 0.352884 5 H 5 1.4430 1.100 -0.448133 -1.135270 -0.590609 6 H 6 1.4430 1.100 -1.418185 -1.889018 0.712276 7 H 7 1.4430 1.100 -0.592238 -0.273925 2.373794 8 H 8 1.4430 1.100 1.359210 0.978882 1.977385 9 C 9 1.9255 1.100 2.508789 1.755001 -0.248174 10 N 10 1.8300 1.100 3.319895 2.579939 -0.338491 11 H 11 1.4430 1.100 0.989230 0.570422 -1.055062 12 H 12 1.4430 1.100 2.396410 -0.493483 -0.255261 13 C 13 1.9255 1.100 3.138822 -1.658899 -0.349761 14 N 14 1.8300 1.100 3.830591 -2.588693 -0.373418 15 Br 15 2.0945 1.100 -2.686710 0.051849 -0.304123 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 6.95D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.001513 0.000409 -0.001702 Ang= 0.27 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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= 8256843. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1295 1020. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1445 187. Error on total polarization charges = 0.02625 SCF Done: E(RB3LYP) = -2916.06702922 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0015 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 -0.000146554 0.000208062 -0.000162518 2 6 0.000080564 -0.000780719 0.000090380 3 6 -0.000128604 0.000724722 -0.000260742 4 6 -0.000063942 -0.000167000 -0.000044494 5 1 0.000021145 0.000260836 0.000059235 6 1 -0.000004550 -0.000126305 0.000074612 7 1 -0.000034945 0.000094480 0.000016439 8 1 0.000014897 0.000222144 0.000026503 9 6 0.000105963 -0.000105099 0.000166467 10 7 0.000027740 0.000007026 -0.000094929 11 1 0.000096050 0.000067684 0.000026751 12 1 0.000083120 -0.000314468 -0.000027206 13 6 -0.000382770 0.000328034 0.000539749 14 7 0.000237128 -0.000148566 -0.000322493 15 35 0.000094759 -0.000270831 -0.000087756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780719 RMS 0.000236265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000783024 RMS 0.000162317 Search for a saddle point. Step number 18 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04360 0.00382 0.00717 0.01415 0.01996 Eigenvalues --- 0.02715 0.05917 0.06465 0.07469 0.07749 Eigenvalues --- 0.09321 0.10323 0.13985 0.15196 0.15829 Eigenvalues --- 0.15936 0.15973 0.15990 0.15995 0.21106 Eigenvalues --- 0.21830 0.21979 0.22092 0.23702 0.25032 Eigenvalues --- 0.35053 0.35239 0.35283 0.35594 0.35672 Eigenvalues --- 0.36866 0.37514 0.41413 0.42139 0.48178 Eigenvalues --- 0.54044 1.05697 1.28125 5.49331 Eigenvectors required to have negative eigenvalues: R13 R4 R11 D4 D3 1 0.68017 -0.64472 -0.14489 0.12341 0.11930 A6 R1 A21 D1 D2 1 0.09732 0.08800 0.08651 -0.08172 -0.07761 RFO step: Lambda0=2.104512264D-07 Lambda=-9.56570101D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01192666 RMS(Int)= 0.00005617 Iteration 2 RMS(Cart)= 0.00006469 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74763 -0.00013 0.00000 -0.00037 -0.00037 2.74726 R2 2.68629 -0.00012 0.00000 -0.00046 -0.00046 2.68583 R3 2.05820 0.00003 0.00000 0.00013 0.00013 2.05833 R4 2.69982 -0.00018 0.00000 0.00029 0.00029 2.70011 R5 2.55932 -0.00024 0.00000 -0.00046 -0.00046 2.55886 R6 2.05345 0.00001 0.00000 0.00000 0.00000 2.05345 R7 2.74861 0.00004 0.00000 -0.00009 -0.00009 2.74852 R8 2.04841 0.00002 0.00000 0.00005 0.00005 2.04846 R9 2.04611 0.00001 0.00000 0.00006 0.00006 2.04617 R10 2.04681 -0.00003 0.00000 -0.00022 -0.00022 2.04659 R11 4.00392 0.00028 0.00000 0.00247 0.00247 4.00639 R12 2.19287 0.00002 0.00000 0.00006 0.00006 2.19294 R13 2.61732 0.00011 0.00000 -0.00034 -0.00034 2.61698 R14 2.19047 -0.00007 0.00000 -0.00006 -0.00006 2.19041 A1 2.04558 0.00013 0.00000 0.00029 0.00029 2.04586 A2 2.03715 -0.00010 0.00000 -0.00074 -0.00074 2.03641 A3 1.81536 -0.00017 0.00000 -0.00010 -0.00010 1.81526 A4 1.95352 -0.00002 0.00000 0.00018 0.00018 1.95369 A5 1.82120 0.00010 0.00000 0.00194 0.00194 1.82314 A6 1.74009 0.00004 0.00000 -0.00151 -0.00151 1.73858 A7 2.22624 -0.00021 0.00000 -0.00136 -0.00137 2.22488 A8 2.02053 0.00013 0.00000 0.00101 0.00101 2.02154 A9 2.03346 0.00007 0.00000 0.00050 0.00050 2.03396 A10 2.18127 0.00002 0.00000 -0.00022 -0.00022 2.18105 A11 2.06356 -0.00004 0.00000 0.00004 0.00004 2.06360 A12 2.03835 0.00002 0.00000 0.00017 0.00017 2.03852 A13 2.02556 -0.00001 0.00000 -0.00013 -0.00013 2.02543 A14 2.00570 -0.00004 0.00000 -0.00105 -0.00105 2.00465 A15 1.95778 0.00006 0.00000 0.00090 0.00090 1.95868 A16 1.94673 -0.00002 0.00000 -0.00063 -0.00063 1.94609 A17 1.75512 0.00001 0.00000 0.00053 0.00053 1.75565 A18 1.73423 0.00002 0.00000 0.00084 0.00084 1.73507 A19 3.07302 -0.00008 0.00000 -0.00031 -0.00031 3.07271 A20 3.10350 0.00001 0.00000 -0.00339 -0.00339 3.10011 A21 3.20040 0.00009 0.00000 -0.01048 -0.01048 3.18993 A22 3.13714 -0.00016 0.00000 0.00116 0.00116 3.13830 A23 3.13825 -0.00016 0.00000 -0.00315 -0.00315 3.13510 A24 3.21635 -0.00078 0.00000 -0.00669 -0.00669 3.20967 D1 2.86772 -0.00005 0.00000 0.00393 0.00393 2.87165 D2 -0.35985 -0.00015 0.00000 0.00610 0.00610 -0.35374 D3 0.48032 -0.00006 0.00000 0.00422 0.00422 0.48453 D4 -2.74725 -0.00016 0.00000 0.00638 0.00638 -2.74087 D5 -1.41625 0.00003 0.00000 0.00641 0.00641 -1.40984 D6 1.63936 -0.00007 0.00000 0.00858 0.00858 1.64794 D7 -0.03633 -0.00017 0.00000 0.00128 0.00128 -0.03505 D8 3.10191 0.00002 0.00000 -0.00190 -0.00190 3.10002 D9 -3.09140 -0.00007 0.00000 -0.00093 -0.00093 -3.09232 D10 0.04684 0.00011 0.00000 -0.00410 -0.00410 0.04274 D11 0.25917 0.00032 0.00000 0.00588 0.00588 0.26505 D12 2.57469 0.00024 0.00000 0.00361 0.00361 2.57830 D13 -1.74460 0.00028 0.00000 0.00462 0.00462 -1.73998 D14 -2.87912 0.00014 0.00000 0.00901 0.00901 -2.87010 D15 -0.56360 0.00006 0.00000 0.00675 0.00675 -0.55685 D16 1.40030 0.00010 0.00000 0.00775 0.00775 1.40806 Item Value Threshold Converged? Maximum Force 0.000783 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.056271 0.001800 NO RMS Displacement 0.011943 0.001200 NO Predicted change in Energy=-4.677616D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042398 -0.017442 -0.000078 2 6 0 -0.025752 -0.041737 1.453409 3 6 0 1.057785 -0.024504 2.265327 4 6 0 2.439545 -0.018937 1.811291 5 1 0 2.596314 0.225623 0.768197 6 1 0 3.127347 0.518156 2.452669 7 1 0 0.895409 -0.007707 3.336965 8 1 0 -0.996889 0.004064 1.938775 9 6 0 -1.257724 -0.378575 -0.642421 10 7 0 -2.253841 -0.598838 -1.195492 11 1 0 0.825821 -0.437514 -0.506173 12 1 0 0.136495 1.362419 -0.324968 13 6 0 0.359710 2.699113 -0.609972 14 7 0 0.460828 3.831746 -0.834607 15 35 0 3.319279 -1.946021 1.896199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453786 0.000000 3 C 2.518435 1.354090 0.000000 4 C 3.072638 2.491243 1.454456 0.000000 5 H 2.759008 2.723275 2.161257 1.082788 0.000000 6 H 4.043528 3.354703 2.147712 1.083008 1.790256 7 H 3.466329 2.097017 1.084000 2.170752 3.089674 8 H 2.161173 1.086639 2.080658 3.438875 3.785558 9 C 1.421281 2.454326 3.733891 4.451948 4.148314 10 N 2.580216 3.505912 4.824313 5.604008 5.297151 11 H 1.089219 2.172966 2.811690 2.854813 2.280003 12 H 1.428836 2.271696 3.079279 3.431587 2.921990 13 C 2.813064 3.452300 4.021535 4.192377 3.608310 14 N 3.970632 4.525002 4.983635 5.073841 4.487026 15 Br 4.314645 3.874480 2.990458 2.120092 2.551686 6 7 8 9 10 6 H 0.000000 7 H 2.457653 0.000000 8 H 4.187804 2.352843 0.000000 9 C 5.441742 4.539718 2.622407 0.000000 10 N 6.596510 5.550710 3.430313 1.160453 0.000000 11 H 3.868472 3.867724 3.081402 2.088827 3.159985 12 H 4.168122 3.982832 2.873015 2.252928 3.212172 13 C 4.668636 4.815824 3.949653 3.476968 4.248525 14 N 5.375536 5.686148 4.946487 4.551611 5.208622 15 Br 2.533508 3.421697 4.736450 5.463555 6.514071 11 12 13 14 15 11 H 0.000000 12 H 1.935915 0.000000 13 C 3.172769 1.384847 0.000000 14 N 4.297403 2.542145 1.159113 0.000000 15 Br 3.776813 5.099948 6.051216 7.000759 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.585951 0.681032 -0.148503 2 6 0 0.891957 0.522399 1.119054 3 6 0 -0.215402 -0.217030 1.365143 4 6 0 -0.951366 -0.974139 0.364850 5 1 0 -0.441107 -1.141301 -0.575428 6 1 0 -1.415812 -1.881312 0.731228 7 1 0 -0.587690 -0.260125 2.382296 8 1 0 1.360712 0.995258 1.977808 9 6 0 2.511926 1.754219 -0.252821 10 7 0 3.325788 2.576001 -0.347439 11 1 0 0.986467 0.571590 -1.051298 12 1 0 2.390198 -0.495418 -0.252049 13 6 0 3.121357 -1.667602 -0.347931 14 7 0 3.793531 -2.611498 -0.376006 15 35 0 -2.679844 0.053329 -0.307063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4429180 0.4080429 0.3459879 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 533.6796214465 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 1.585951 0.681032 -0.148503 2 C 2 1.9255 1.100 0.891957 0.522399 1.119054 3 C 3 1.9255 1.100 -0.215402 -0.217030 1.365143 4 C 4 1.9255 1.100 -0.951366 -0.974139 0.364850 5 H 5 1.4430 1.100 -0.441107 -1.141301 -0.575428 6 H 6 1.4430 1.100 -1.415812 -1.881312 0.731228 7 H 7 1.4430 1.100 -0.587690 -0.260125 2.382296 8 H 8 1.4430 1.100 1.360712 0.995258 1.977808 9 C 9 1.9255 1.100 2.511926 1.754219 -0.252821 10 N 10 1.8300 1.100 3.325788 2.576001 -0.347439 11 H 11 1.4430 1.100 0.986467 0.571590 -1.051298 12 H 12 1.4430 1.100 2.390198 -0.495418 -0.252049 13 C 13 1.9255 1.100 3.121357 -1.667602 -0.347931 14 N 14 1.8300 1.100 3.793531 -2.611498 -0.376006 15 Br 15 2.0945 1.100 -2.679844 0.053329 -0.307063 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 6.90D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 0.001657 -0.000176 0.001365 Ang= 0.25 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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= 8217075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 775 222. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1006 750. Error on total polarization charges = 0.02625 SCF Done: E(RB3LYP) = -2916.06703521 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0015 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 -0.000011516 0.000068351 -0.000154414 2 6 -0.000081110 -0.000920114 -0.000042179 3 6 0.000107648 0.000809758 -0.000015461 4 6 -0.000171060 0.000005289 -0.000016365 5 1 0.000050420 0.000087247 0.000044712 6 1 0.000132291 -0.000206010 0.000133662 7 1 -0.000008095 -0.000069258 0.000003625 8 1 0.000022279 0.000365198 -0.000003091 9 6 -0.000088307 -0.000050938 0.000090200 10 7 0.000089654 -0.000014041 -0.000087220 11 1 0.000054565 0.000092515 0.000012232 12 1 0.000033865 -0.000214677 -0.000139226 13 6 -0.000299256 0.000268219 0.000627435 14 7 0.000151723 -0.000142503 -0.000352056 15 35 0.000016900 -0.000079036 -0.000101853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000920114 RMS 0.000243194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000733967 RMS 0.000152038 Search for a saddle point. Step number 19 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04341 0.00343 0.00937 0.01343 0.01999 Eigenvalues --- 0.02693 0.05810 0.06445 0.07469 0.07714 Eigenvalues --- 0.08596 0.10267 0.13978 0.15176 0.15776 Eigenvalues --- 0.15932 0.15974 0.15989 0.15993 0.21025 Eigenvalues --- 0.21818 0.21981 0.22097 0.23685 0.25016 Eigenvalues --- 0.34681 0.35083 0.35239 0.35594 0.35671 Eigenvalues --- 0.36702 0.37425 0.38498 0.41422 0.48071 Eigenvalues --- 0.53921 1.06276 1.28125 5.48768 Eigenvectors required to have negative eigenvalues: R13 R4 R11 D4 D3 1 0.68104 -0.64608 -0.14406 0.12676 0.12345 A6 R1 D1 A21 A3 1 0.09797 0.08822 -0.07808 0.07634 0.07491 RFO step: Lambda0=8.707311596D-08 Lambda=-9.23089123D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00734584 RMS(Int)= 0.00003636 Iteration 2 RMS(Cart)= 0.00003918 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74726 0.00000 0.00000 -0.00005 -0.00005 2.74720 R2 2.68583 0.00002 0.00000 -0.00003 -0.00003 2.68580 R3 2.05833 -0.00000 0.00000 -0.00002 -0.00002 2.05830 R4 2.70011 -0.00013 0.00000 0.00036 0.00036 2.70046 R5 2.55886 0.00013 0.00000 0.00027 0.00027 2.55913 R6 2.05345 -0.00001 0.00000 -0.00004 -0.00004 2.05341 R7 2.74852 0.00000 0.00000 -0.00016 -0.00016 2.74836 R8 2.04846 0.00000 0.00000 -0.00000 -0.00000 2.04846 R9 2.04617 -0.00001 0.00000 0.00001 0.00001 2.04618 R10 2.04659 0.00006 0.00000 -0.00000 -0.00000 2.04659 R11 4.00639 0.00008 0.00000 0.00022 0.00022 4.00662 R12 2.19294 -0.00003 0.00000 -0.00002 -0.00002 2.19292 R13 2.61698 0.00004 0.00000 -0.00033 -0.00033 2.61665 R14 2.19041 -0.00006 0.00000 0.00015 0.00015 2.19056 A1 2.04586 0.00013 0.00000 0.00010 0.00010 2.04596 A2 2.03641 -0.00004 0.00000 -0.00023 -0.00023 2.03619 A3 1.81526 -0.00013 0.00000 -0.00013 -0.00013 1.81513 A4 1.95369 -0.00004 0.00000 0.00011 0.00011 1.95381 A5 1.82314 -0.00000 0.00000 0.00037 0.00037 1.82352 A6 1.73858 0.00006 0.00000 -0.00022 -0.00022 1.73836 A7 2.22488 -0.00000 0.00000 -0.00020 -0.00020 2.22468 A8 2.02154 0.00000 0.00000 0.00018 0.00017 2.02172 A9 2.03396 -0.00001 0.00000 0.00022 0.00022 2.03418 A10 2.18105 0.00007 0.00000 0.00027 0.00027 2.18132 A11 2.06360 -0.00004 0.00000 -0.00003 -0.00003 2.06357 A12 2.03852 -0.00003 0.00000 -0.00026 -0.00026 2.03826 A13 2.02543 0.00004 0.00000 0.00061 0.00061 2.02604 A14 2.00465 0.00009 0.00000 -0.00026 -0.00026 2.00439 A15 1.95868 -0.00001 0.00000 0.00030 0.00030 1.95898 A16 1.94609 -0.00001 0.00000 -0.00004 -0.00004 1.94605 A17 1.75565 -0.00008 0.00000 -0.00078 -0.00078 1.75487 A18 1.73507 -0.00006 0.00000 0.00003 0.00003 1.73510 A19 3.07271 -0.00003 0.00000 0.00006 0.00006 3.07277 A20 3.10011 0.00009 0.00000 0.00188 0.00188 3.10198 A21 3.18993 0.00027 0.00000 0.00135 0.00135 3.19127 A22 3.13830 -0.00021 0.00000 0.00105 0.00105 3.13935 A23 3.13510 -0.00004 0.00000 -0.00118 -0.00118 3.13392 A24 3.20967 -0.00073 0.00000 0.00214 0.00214 3.21181 D1 2.87165 -0.00002 0.00000 -0.00292 -0.00292 2.86874 D2 -0.35374 -0.00014 0.00000 0.00013 0.00013 -0.35361 D3 0.48453 -0.00007 0.00000 -0.00294 -0.00294 0.48159 D4 -2.74087 -0.00019 0.00000 0.00010 0.00010 -2.74076 D5 -1.40984 -0.00004 0.00000 -0.00250 -0.00250 -1.41234 D6 1.64794 -0.00017 0.00000 0.00055 0.00055 1.64849 D7 -0.03505 -0.00016 0.00000 0.00278 0.00278 -0.03228 D8 3.10002 0.00009 0.00000 -0.00118 -0.00118 3.09884 D9 -3.09232 -0.00003 0.00000 -0.00029 -0.00029 -3.09261 D10 0.04274 0.00021 0.00000 -0.00424 -0.00424 0.03850 D11 0.26505 0.00023 0.00000 0.00976 0.00976 0.27481 D12 2.57830 0.00035 0.00000 0.01006 0.01006 2.58836 D13 -1.73998 0.00031 0.00000 0.01014 0.01014 -1.72984 D14 -2.87010 -0.00001 0.00000 0.01366 0.01366 -2.85644 D15 -0.55685 0.00011 0.00000 0.01396 0.01396 -0.54289 D16 1.40806 0.00008 0.00000 0.01404 0.01404 1.42210 Item Value Threshold Converged? Maximum Force 0.000734 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.033090 0.001800 NO RMS Displacement 0.007346 0.001200 NO Predicted change in Energy=-4.571892D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041294 -0.017219 0.001160 2 6 0 -0.025667 -0.039917 1.454656 3 6 0 1.057641 -0.024097 2.267149 4 6 0 2.439644 -0.018701 1.814119 5 1 0 2.598637 0.236033 0.773794 6 1 0 3.128730 0.509093 2.461804 7 1 0 0.894765 -0.004617 3.338665 8 1 0 -0.997090 0.005538 1.939437 9 6 0 -1.255812 -0.379954 -0.641771 10 7 0 -2.251823 -0.601373 -1.194552 11 1 0 0.827709 -0.437207 -0.503635 12 1 0 0.137389 1.362570 -0.324973 13 6 0 0.359307 2.698456 -0.613907 14 7 0 0.456902 3.830888 -0.841513 15 35 0 3.312891 -1.949649 1.878689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453757 0.000000 3 C 2.518415 1.354235 0.000000 4 C 3.072763 2.491469 1.454372 0.000000 5 H 2.762306 2.725195 2.161584 1.082794 0.000000 6 H 4.047323 3.356483 2.147462 1.083006 1.790234 7 H 3.466310 2.097125 1.083999 2.170505 3.088633 8 H 2.161246 1.086620 2.080911 3.439103 3.786964 9 C 1.421264 2.454361 3.733700 4.451774 4.152113 10 N 2.580194 3.505611 4.823814 5.603701 5.301189 11 H 1.089208 2.172785 2.810832 2.854026 2.285008 12 H 1.429024 2.271703 3.080391 3.432783 2.921321 13 C 2.813126 3.453381 4.024978 4.195957 3.606084 14 N 3.970670 4.526410 4.988544 5.079663 4.485446 15 Br 4.302320 3.869477 2.990787 2.120210 2.551109 6 7 8 9 10 6 H 0.000000 7 H 2.454259 0.000000 8 H 4.189131 2.353095 0.000000 9 C 5.444887 4.539794 2.622628 0.000000 10 N 6.599426 5.550423 3.429955 1.160445 0.000000 11 H 3.870918 3.867157 3.081317 2.088880 3.160354 12 H 4.176442 3.983098 2.873348 2.253389 3.212721 13 C 4.682201 4.818314 3.951099 3.476492 4.247825 14 N 5.393040 5.690054 4.947835 4.550217 5.206415 15 Br 2.533644 3.429580 4.733116 5.448826 6.498362 11 12 13 14 15 11 H 0.000000 12 H 1.935887 0.000000 13 C 3.172371 1.384674 0.000000 14 N 4.297474 2.541947 1.159194 0.000000 15 Br 3.760197 5.090259 6.044963 6.997912 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.579257 0.680005 -0.144981 2 6 0 0.889386 0.518457 1.124424 3 6 0 -0.216929 -0.222202 1.372304 4 6 0 -0.953792 -0.980313 0.373556 5 1 0 -0.441863 -1.155630 -0.564333 6 1 0 -1.424767 -1.882691 0.743421 7 1 0 -0.585448 -0.268550 2.390685 8 1 0 1.358924 0.992251 1.982209 9 6 0 2.501653 1.756041 -0.251393 10 7 0 3.312802 2.580387 -0.346906 11 1 0 0.977351 0.569220 -1.045986 12 1 0 2.386413 -0.494400 -0.251682 13 6 0 3.122046 -1.663149 -0.352622 14 7 0 3.799771 -2.603075 -0.383582 15 35 0 -2.673953 0.053302 -0.310532 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4408439 0.4090582 0.3469622 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 533.9059223359 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 1.579257 0.680005 -0.144981 2 C 2 1.9255 1.100 0.889386 0.518457 1.124424 3 C 3 1.9255 1.100 -0.216929 -0.222202 1.372304 4 C 4 1.9255 1.100 -0.953792 -0.980313 0.373556 5 H 5 1.4430 1.100 -0.441863 -1.155630 -0.564333 6 H 6 1.4430 1.100 -1.424767 -1.882691 0.743421 7 H 7 1.4430 1.100 -0.585448 -0.268550 2.390685 8 H 8 1.4430 1.100 1.358924 0.992251 1.982209 9 C 9 1.9255 1.100 2.501653 1.756041 -0.251393 10 N 10 1.8300 1.100 3.312802 2.580387 -0.346906 11 H 11 1.4430 1.100 0.977351 0.569220 -1.045986 12 H 12 1.4430 1.100 2.386413 -0.494400 -0.251682 13 C 13 1.9255 1.100 3.122046 -1.663149 -0.352622 14 N 14 1.8300 1.100 3.799771 -2.603075 -0.383582 15 Br 15 2.0945 1.100 -2.673953 0.053302 -0.310532 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 6.94D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000779 0.000096 -0.000649 Ang= -0.12 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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= 8187312. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1285. Iteration 1 A*A^-1 deviation from orthogonality is 1.35D-15 for 1132 1045. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 30. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 980 613. Error on total polarization charges = 0.02624 SCF Done: E(RB3LYP) = -2916.06704230 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0015 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 0.000066818 0.000036933 -0.000059196 2 6 0.000002710 -0.001119819 -0.000025527 3 6 0.000000645 0.001131871 -0.000059955 4 6 -0.000151657 0.000026422 -0.000026529 5 1 0.000018110 0.000048962 0.000034057 6 1 0.000097429 -0.000170197 0.000101664 7 1 -0.000024018 -0.000249106 -0.000000015 8 1 0.000020031 0.000444294 0.000000952 9 6 -0.000131799 0.000015461 0.000149915 10 7 0.000105698 -0.000031218 -0.000119930 11 1 0.000054937 0.000091760 0.000012182 12 1 0.000038429 -0.000159907 -0.000252989 13 6 -0.000320549 0.000436179 0.000644685 14 7 0.000153166 -0.000335169 -0.000315826 15 35 0.000070050 -0.000166466 -0.000083488 ------------------------------------------------------------------- Cartesian Forces: Max 0.001131871 RMS 0.000299601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000760129 RMS 0.000160325 Search for a saddle point. Step number 20 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04327 0.00362 0.00719 0.01252 0.01997 Eigenvalues --- 0.02680 0.05709 0.06431 0.07467 0.07689 Eigenvalues --- 0.08203 0.10257 0.13977 0.15141 0.15744 Eigenvalues --- 0.15930 0.15972 0.15989 0.15992 0.20963 Eigenvalues --- 0.21815 0.21982 0.22095 0.23638 0.25001 Eigenvalues --- 0.33729 0.35077 0.35239 0.35594 0.35671 Eigenvalues --- 0.36376 0.37222 0.37766 0.41421 0.47939 Eigenvalues --- 0.53823 1.06814 1.28125 5.48508 Eigenvectors required to have negative eigenvalues: R13 R4 R11 D4 D3 1 0.67997 -0.64530 -0.14557 0.12558 0.12248 A6 R1 A21 D1 A3 1 0.09850 0.08852 0.08323 -0.07950 0.07704 RFO step: Lambda0=4.644454682D-10 Lambda=-1.29027468D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01149140 RMS(Int)= 0.00004793 Iteration 2 RMS(Cart)= 0.00005650 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74720 -0.00006 0.00000 -0.00013 -0.00013 2.74707 R2 2.68580 0.00001 0.00000 0.00012 0.00012 2.68592 R3 2.05830 -0.00000 0.00000 -0.00006 -0.00006 2.05824 R4 2.70046 -0.00009 0.00000 -0.00041 -0.00041 2.70005 R5 2.55913 -0.00001 0.00000 -0.00031 -0.00031 2.55882 R6 2.05341 0.00000 0.00000 0.00001 0.00001 2.05342 R7 2.74836 0.00002 0.00000 0.00017 0.00017 2.74853 R8 2.04846 -0.00000 0.00000 -0.00003 -0.00003 2.04844 R9 2.04618 -0.00002 0.00000 0.00000 0.00000 2.04619 R10 2.04659 0.00004 0.00000 -0.00008 -0.00008 2.04650 R11 4.00662 0.00018 0.00000 0.00028 0.00028 4.00690 R12 2.19292 -0.00003 0.00000 -0.00004 -0.00004 2.19288 R13 2.61665 0.00001 0.00000 0.00114 0.00114 2.61779 R14 2.19056 -0.00025 0.00000 0.00003 0.00003 2.19059 A1 2.04596 0.00012 0.00000 -0.00034 -0.00034 2.04562 A2 2.03619 -0.00003 0.00000 -0.00004 -0.00004 2.03614 A3 1.81513 -0.00010 0.00000 0.00025 0.00025 1.81538 A4 1.95381 -0.00003 0.00000 0.00021 0.00021 1.95402 A5 1.82352 -0.00004 0.00000 -0.00141 -0.00141 1.82211 A6 1.73836 0.00006 0.00000 0.00144 0.00144 1.73980 A7 2.22468 -0.00005 0.00000 -0.00016 -0.00016 2.22452 A8 2.02172 0.00002 0.00000 0.00009 0.00009 2.02181 A9 2.03418 0.00001 0.00000 0.00017 0.00016 2.03435 A10 2.18132 0.00000 0.00000 -0.00011 -0.00011 2.18120 A11 2.06357 -0.00002 0.00000 -0.00002 -0.00002 2.06355 A12 2.03826 0.00002 0.00000 0.00009 0.00009 2.03835 A13 2.02604 0.00000 0.00000 0.00002 0.00002 2.02606 A14 2.00439 0.00007 0.00000 -0.00078 -0.00078 2.00360 A15 1.95898 0.00001 0.00000 0.00055 0.00055 1.95953 A16 1.94605 0.00001 0.00000 -0.00025 -0.00025 1.94580 A17 1.75487 -0.00007 0.00000 -0.00005 -0.00005 1.75483 A18 1.73510 -0.00006 0.00000 0.00078 0.00078 1.73588 A19 3.07277 -0.00001 0.00000 -0.00004 -0.00004 3.07273 A20 3.10198 0.00003 0.00000 0.00345 0.00345 3.10543 A21 3.19127 0.00025 0.00000 0.00202 0.00202 3.19330 A22 3.13935 -0.00029 0.00000 0.00107 0.00107 3.14042 A23 3.13392 0.00004 0.00000 -0.00306 -0.00306 3.13086 A24 3.21181 -0.00076 0.00000 -0.00269 -0.00269 3.20912 D1 2.86874 0.00003 0.00000 -0.00800 -0.00800 2.86074 D2 -0.35361 -0.00015 0.00000 -0.00648 -0.00648 -0.36009 D3 0.48159 -0.00004 0.00000 -0.00788 -0.00788 0.47371 D4 -2.74076 -0.00021 0.00000 -0.00635 -0.00635 -2.74711 D5 -1.41234 -0.00003 0.00000 -0.00974 -0.00974 -1.42208 D6 1.64849 -0.00020 0.00000 -0.00822 -0.00822 1.64028 D7 -0.03228 -0.00019 0.00000 0.00175 0.00175 -0.03052 D8 3.09884 0.00011 0.00000 -0.00226 -0.00226 3.09658 D9 -3.09261 -0.00002 0.00000 0.00022 0.00022 -3.09239 D10 0.03850 0.00029 0.00000 -0.00379 -0.00379 0.03471 D11 0.27481 0.00023 0.00000 0.01060 0.01060 0.28541 D12 2.58836 0.00032 0.00000 0.00939 0.00939 2.59775 D13 -1.72984 0.00031 0.00000 0.01025 0.01025 -1.71958 D14 -2.85644 -0.00007 0.00000 0.01456 0.01456 -2.84188 D15 -0.54289 0.00002 0.00000 0.01335 0.01335 -0.52954 D16 1.42210 0.00001 0.00000 0.01421 0.01421 1.43631 Item Value Threshold Converged? Maximum Force 0.000760 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.030133 0.001800 NO RMS Displacement 0.011490 0.001200 NO Predicted change in Energy=-6.459733D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037124 -0.013956 0.002925 2 6 0 -0.023556 -0.035796 1.456383 3 6 0 1.058718 -0.024590 2.270054 4 6 0 2.441296 -0.023952 1.818461 5 1 0 2.603202 0.240918 0.781118 6 1 0 3.132493 0.493147 2.472421 7 1 0 0.894658 -0.001493 3.341304 8 1 0 -0.995450 0.013082 1.939896 9 6 0 -1.249772 -0.381091 -0.641180 10 7 0 -2.244873 -0.605851 -1.194204 11 1 0 0.833919 -0.431496 -0.500307 12 1 0 0.135105 1.366244 -0.323991 13 6 0 0.349753 2.702396 -0.619983 14 7 0 0.441316 3.833421 -0.856988 15 35 0 3.302244 -1.961137 1.863214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453686 0.000000 3 C 2.518106 1.354069 0.000000 4 C 3.072269 2.491332 1.454462 0.000000 5 H 2.764393 2.726245 2.161679 1.082797 0.000000 6 H 4.049943 3.357493 2.146985 1.082963 1.790049 7 H 3.465999 2.096955 1.083986 2.170633 3.087464 8 H 2.161244 1.086624 2.080873 3.439090 3.787476 9 C 1.421328 2.454100 3.732493 4.449873 4.153943 10 N 2.580234 3.504971 4.822101 5.601333 5.303088 11 H 1.089174 2.172666 2.809093 2.850690 2.285728 12 H 1.428806 2.271700 3.084891 3.441114 2.929015 13 C 2.813584 3.456639 4.036260 4.213494 3.619391 14 N 3.971229 4.531957 5.004381 5.102673 4.501469 15 Br 4.289938 3.864374 2.991511 2.120358 2.551203 6 7 8 9 10 6 H 0.000000 7 H 2.451026 0.000000 8 H 4.189744 2.353012 0.000000 9 C 5.446380 4.539036 2.623357 0.000000 10 N 6.600606 5.549120 3.430265 1.160421 0.000000 11 H 3.869821 3.866079 3.082017 2.089057 3.160831 12 H 4.191248 3.985224 2.869562 2.252037 3.211031 13 C 4.710349 4.826979 3.949045 3.473733 4.243385 14 N 5.429993 5.704186 4.947913 4.546259 5.199660 15 Br 2.534455 3.438230 4.730073 5.430413 6.477276 11 12 13 14 15 11 H 0.000000 12 H 1.936827 0.000000 13 C 3.173330 1.385275 0.000000 14 N 4.297776 2.542600 1.159212 0.000000 15 Br 3.744149 5.087838 6.052438 7.011512 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.570413 0.676295 -0.140101 2 6 0 0.884660 0.508846 1.130688 3 6 0 -0.220146 -0.233732 1.378651 4 6 0 -0.958087 -0.989841 0.379050 5 1 0 -0.443901 -1.170583 -0.556575 6 1 0 -1.434563 -1.888857 0.749926 7 1 0 -0.584320 -0.286489 2.398268 8 1 0 1.355630 0.980632 1.988800 9 6 0 2.484082 1.759725 -0.247628 10 7 0 3.288602 2.590491 -0.343299 11 1 0 0.967361 0.561299 -1.039770 12 1 0 2.388281 -0.490273 -0.248263 13 6 0 3.137947 -1.650200 -0.355773 14 7 0 3.827918 -2.580859 -0.395611 15 35 0 -2.670210 0.051437 -0.313981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4424414 0.4091356 0.3474572 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 534.0216520226 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 1.570413 0.676295 -0.140101 2 C 2 1.9255 1.100 0.884660 0.508846 1.130688 3 C 3 1.9255 1.100 -0.220146 -0.233732 1.378651 4 C 4 1.9255 1.100 -0.958087 -0.989841 0.379050 5 H 5 1.4430 1.100 -0.443901 -1.170583 -0.556575 6 H 6 1.4430 1.100 -1.434563 -1.888857 0.749926 7 H 7 1.4430 1.100 -0.584320 -0.286489 2.398268 8 H 8 1.4430 1.100 1.355630 0.980632 1.988800 9 C 9 1.9255 1.100 2.484082 1.759725 -0.247628 10 N 10 1.8300 1.100 3.288602 2.590491 -0.343299 11 H 11 1.4430 1.100 0.967361 0.561299 -1.039770 12 H 12 1.4430 1.100 2.388281 -0.490273 -0.248263 13 C 13 1.9255 1.100 3.137947 -1.650200 -0.355773 14 N 14 1.8300 1.100 3.827918 -2.580859 -0.395611 15 Br 15 2.0945 1.100 -2.670210 0.051437 -0.313981 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 7.04D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 -0.001800 0.000213 -0.001834 Ang= -0.30 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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= 8207148. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 1.49D-15 for 766 275. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-15 for 1256 1045. Error on total polarization charges = 0.02624 SCF Done: E(RB3LYP) = -2916.06705168 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0015 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 0.000026579 0.000094451 -0.000047903 2 6 -0.000083837 -0.001203228 -0.000054646 3 6 0.000131508 0.001386430 -0.000011397 4 6 -0.000212244 0.000084446 0.000021894 5 1 0.000035556 -0.000048613 0.000014179 6 1 0.000133544 -0.000172784 0.000093690 7 1 -0.000008363 -0.000431709 0.000009827 8 1 0.000010384 0.000446499 -0.000021701 9 6 -0.000154031 0.000058033 0.000181063 10 7 0.000112510 -0.000042554 -0.000147897 11 1 0.000037308 0.000069387 0.000010479 12 1 0.000075828 -0.000220095 -0.000359377 13 6 -0.000352467 0.000461738 0.000669389 14 7 0.000174513 -0.000352221 -0.000288341 15 35 0.000073210 -0.000129778 -0.000069261 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386430 RMS 0.000341395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000754695 RMS 0.000168487 Search for a saddle point. Step number 21 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04327 0.00307 0.00561 0.01133 0.01998 Eigenvalues --- 0.02682 0.05670 0.06428 0.07467 0.07657 Eigenvalues --- 0.08139 0.10230 0.13979 0.15104 0.15731 Eigenvalues --- 0.15929 0.15971 0.15988 0.15992 0.20932 Eigenvalues --- 0.21810 0.21983 0.22095 0.23595 0.24996 Eigenvalues --- 0.33222 0.35075 0.35239 0.35594 0.35670 Eigenvalues --- 0.36239 0.37145 0.37705 0.41420 0.47753 Eigenvalues --- 0.53794 1.06954 1.28124 5.48370 Eigenvectors required to have negative eigenvalues: R13 R4 R11 D4 D3 1 -0.67856 0.64414 0.14830 -0.12648 -0.12080 A6 A21 R1 D1 A3 1 -0.09820 -0.09199 -0.08899 0.08175 -0.07853 RFO step: Lambda0=7.719383986D-10 Lambda=-1.35371644D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01233794 RMS(Int)= 0.00006158 Iteration 2 RMS(Cart)= 0.00007118 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74707 -0.00001 0.00000 -0.00004 -0.00004 2.74703 R2 2.68592 0.00002 0.00000 0.00021 0.00021 2.68613 R3 2.05824 -0.00000 0.00000 -0.00013 -0.00013 2.05811 R4 2.70005 -0.00012 0.00000 -0.00114 -0.00114 2.69891 R5 2.55882 0.00016 0.00000 0.00019 0.00019 2.55901 R6 2.05342 0.00000 0.00000 0.00001 0.00001 2.05344 R7 2.74853 0.00000 0.00000 0.00007 0.00007 2.74860 R8 2.04844 0.00000 0.00000 -0.00003 -0.00003 2.04841 R9 2.04619 -0.00002 0.00000 -0.00003 -0.00003 2.04616 R10 2.04650 0.00006 0.00000 -0.00002 -0.00002 2.04649 R11 4.00690 0.00015 0.00000 0.00018 0.00018 4.00708 R12 2.19288 -0.00002 0.00000 -0.00006 -0.00006 2.19282 R13 2.61779 -0.00000 0.00000 0.00177 0.00177 2.61956 R14 2.19059 -0.00027 0.00000 0.00004 0.00004 2.19063 A1 2.04562 0.00016 0.00000 -0.00016 -0.00016 2.04546 A2 2.03614 -0.00004 0.00000 -0.00003 -0.00003 2.03611 A3 1.81538 -0.00010 0.00000 0.00001 0.00001 1.81540 A4 1.95402 -0.00005 0.00000 0.00013 0.00013 1.95415 A5 1.82211 -0.00004 0.00000 -0.00183 -0.00183 1.82027 A6 1.73980 0.00004 0.00000 0.00197 0.00197 1.74177 A7 2.22452 -0.00000 0.00000 0.00013 0.00013 2.22466 A8 2.02181 -0.00002 0.00000 -0.00024 -0.00024 2.02156 A9 2.03435 0.00001 0.00000 0.00018 0.00018 2.03452 A10 2.18120 0.00005 0.00000 0.00017 0.00017 2.18137 A11 2.06355 -0.00003 0.00000 -0.00002 -0.00003 2.06353 A12 2.03835 -0.00002 0.00000 -0.00016 -0.00016 2.03818 A13 2.02606 0.00003 0.00000 0.00038 0.00038 2.02644 A14 2.00360 0.00011 0.00000 -0.00037 -0.00037 2.00323 A15 1.95953 0.00002 0.00000 0.00049 0.00049 1.96002 A16 1.94580 0.00000 0.00000 0.00011 0.00011 1.94591 A17 1.75483 -0.00011 0.00000 -0.00081 -0.00081 1.75402 A18 1.73588 -0.00010 0.00000 0.00014 0.00014 1.73602 A19 3.07273 -0.00000 0.00000 -0.00012 -0.00012 3.07261 A20 3.10543 -0.00010 0.00000 0.00209 0.00209 3.10753 A21 3.19330 0.00018 0.00000 -0.00272 -0.00272 3.19057 A22 3.14042 -0.00035 0.00000 0.00101 0.00101 3.14143 A23 3.13086 0.00015 0.00000 -0.00379 -0.00379 3.12707 A24 3.20912 -0.00075 0.00000 -0.00715 -0.00715 3.20197 D1 2.86074 0.00007 0.00000 -0.00887 -0.00887 2.85186 D2 -0.36009 -0.00013 0.00000 -0.00787 -0.00787 -0.36796 D3 0.47371 -0.00000 0.00000 -0.00885 -0.00885 0.46486 D4 -2.74711 -0.00020 0.00000 -0.00785 -0.00785 -2.75496 D5 -1.42208 0.00003 0.00000 -0.01121 -0.01121 -1.43329 D6 1.64028 -0.00017 0.00000 -0.01020 -0.01020 1.63007 D7 -0.03052 -0.00020 0.00000 0.00126 0.00126 -0.02927 D8 3.09658 0.00016 0.00000 -0.00024 -0.00024 3.09634 D9 -3.09239 -0.00001 0.00000 0.00027 0.00027 -3.09213 D10 0.03471 0.00035 0.00000 -0.00123 -0.00123 0.03348 D11 0.28541 0.00018 0.00000 0.01245 0.01245 0.29786 D12 2.59775 0.00034 0.00000 0.01262 0.01262 2.61037 D13 -1.71958 0.00029 0.00000 0.01289 0.01289 -1.70670 D14 -2.84188 -0.00018 0.00000 0.01392 0.01392 -2.82796 D15 -0.52954 -0.00002 0.00000 0.01410 0.01410 -0.51545 D16 1.43631 -0.00006 0.00000 0.01436 0.01436 1.45067 Item Value Threshold Converged? Maximum Force 0.000755 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.033991 0.001800 NO RMS Displacement 0.012339 0.001200 NO Predicted change in Energy=-6.779611D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033247 -0.010602 0.004510 2 6 0 -0.021370 -0.030999 1.457984 3 6 0 1.060027 -0.023905 2.273035 4 6 0 2.443256 -0.028559 1.823350 5 1 0 2.609094 0.247228 0.789495 6 1 0 3.137169 0.475399 2.484639 7 1 0 0.894739 0.001279 3.344034 8 1 0 -0.993743 0.021858 1.940131 9 6 0 -1.243707 -0.383620 -0.640574 10 7 0 -2.237623 -0.612878 -1.193816 11 1 0 0.840151 -0.424875 -0.497193 12 1 0 0.130172 1.369815 -0.323365 13 6 0 0.337396 2.706557 -0.626282 14 7 0 0.429690 3.835671 -0.872053 15 35 0 3.289925 -1.972523 1.845226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453666 0.000000 3 C 2.518260 1.354171 0.000000 4 C 3.072714 2.491562 1.454497 0.000000 5 H 2.768510 2.728301 2.161946 1.082782 0.000000 6 H 4.054477 3.359588 2.146765 1.082955 1.790094 7 H 3.466081 2.097017 1.083971 2.170547 3.086287 8 H 2.161072 1.086632 2.081079 3.439352 3.788824 9 C 1.421438 2.454056 3.731715 4.448673 4.157781 10 N 2.580308 3.504625 4.820833 5.599584 5.306973 11 H 1.089106 2.172573 2.807719 2.848146 2.288329 12 H 1.428202 2.271222 3.090045 3.451695 2.940020 13 C 2.813935 3.459349 4.047673 4.232754 3.635016 14 N 3.971963 4.536923 5.018489 5.123663 4.515249 15 Br 4.275611 3.857998 2.992086 2.120453 2.550567 6 7 8 9 10 6 H 0.000000 7 H 2.447824 0.000000 8 H 4.191256 2.353238 0.000000 9 C 5.449490 4.538523 2.624296 0.000000 10 N 6.603314 5.548059 3.430998 1.160390 0.000000 11 H 3.870156 3.865179 3.082740 2.089192 3.161221 12 H 4.210332 3.988391 2.864190 2.250044 3.208614 13 C 4.742850 4.836586 3.945379 3.471208 4.239276 14 N 5.467106 5.717886 4.947697 4.544916 5.196891 15 Br 2.534661 3.446627 4.726138 5.409033 6.452767 11 12 13 14 15 11 H 0.000000 12 H 1.937834 0.000000 13 C 3.174161 1.386211 0.000000 14 N 4.296656 2.543858 1.159232 0.000000 15 Br 3.726062 5.085082 6.059668 7.021373 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.561168 0.672465 -0.134615 2 6 0 0.879848 0.497802 1.137565 3 6 0 -0.223213 -0.247499 1.385674 4 6 0 -0.962869 -1.000998 0.385319 5 1 0 -0.446935 -1.187964 -0.548101 6 1 0 -1.446990 -1.895511 0.757159 7 1 0 -0.583686 -0.305876 2.406284 8 1 0 1.352700 0.966884 1.996135 9 6 0 2.464713 1.764399 -0.243135 10 7 0 3.261552 2.602467 -0.339009 11 1 0 0.957163 0.552694 -1.032939 12 1 0 2.391430 -0.484452 -0.244010 13 6 0 3.155445 -1.635436 -0.358446 14 7 0 3.852524 -2.560223 -0.410129 15 35 0 -2.664936 0.050118 -0.317849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4424642 0.4095802 0.3481717 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 534.1841929139 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 1.561168 0.672465 -0.134615 2 C 2 1.9255 1.100 0.879848 0.497802 1.137565 3 C 3 1.9255 1.100 -0.223213 -0.247499 1.385674 4 C 4 1.9255 1.100 -0.962869 -1.000998 0.385319 5 H 5 1.4430 1.100 -0.446935 -1.187964 -0.548101 6 H 6 1.4430 1.100 -1.446990 -1.895511 0.757159 7 H 7 1.4430 1.100 -0.583686 -0.305876 2.406284 8 H 8 1.4430 1.100 1.352700 0.966884 1.996135 9 C 9 1.9255 1.100 2.464713 1.764399 -0.243135 10 N 10 1.8300 1.100 3.261552 2.602467 -0.339009 11 H 11 1.4430 1.100 0.957163 0.552694 -1.032939 12 H 12 1.4430 1.100 2.391430 -0.484452 -0.244010 13 C 13 1.9255 1.100 3.155445 -1.635436 -0.358446 14 N 14 1.8300 1.100 3.852524 -2.560223 -0.410129 15 Br 15 2.0945 1.100 -2.664936 0.050118 -0.317849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 7.14D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 -0.002090 0.000227 -0.001850 Ang= -0.32 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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= 8276763. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1115. Iteration 1 A*A^-1 deviation from orthogonality is 1.39D-15 for 1186 483. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1296 14. Error on total polarization charges = 0.02623 SCF Done: E(RB3LYP) = -2916.06706114 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0015 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 0.000011258 0.000180078 0.000005082 2 6 -0.000018733 -0.001236447 0.000019899 3 6 0.000066396 0.001544221 -0.000102296 4 6 -0.000222487 0.000081106 0.000043095 5 1 0.000026968 -0.000078277 -0.000005042 6 1 0.000104132 -0.000123902 0.000052732 7 1 -0.000021704 -0.000532528 0.000014568 8 1 0.000012613 0.000394836 -0.000017738 9 6 -0.000160239 0.000110632 0.000240725 10 7 0.000116975 -0.000054483 -0.000171784 11 1 0.000041595 0.000035420 0.000006051 12 1 0.000110671 -0.000283885 -0.000457083 13 6 -0.000326782 0.000510941 0.000683108 14 7 0.000158588 -0.000369026 -0.000267541 15 35 0.000100750 -0.000178687 -0.000043775 ------------------------------------------------------------------- Cartesian Forces: Max 0.001544221 RMS 0.000366795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000717659 RMS 0.000169111 Search for a saddle point. Step number 22 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04317 0.00313 0.00452 0.01063 0.02000 Eigenvalues --- 0.02684 0.05660 0.06430 0.07467 0.07636 Eigenvalues --- 0.07994 0.10200 0.13983 0.15068 0.15732 Eigenvalues --- 0.15928 0.15969 0.15987 0.15992 0.20920 Eigenvalues --- 0.21807 0.21983 0.22090 0.23571 0.24996 Eigenvalues --- 0.32830 0.35072 0.35239 0.35594 0.35670 Eigenvalues --- 0.36147 0.37130 0.37698 0.41416 0.47570 Eigenvalues --- 0.53780 1.06706 1.28122 5.48299 Eigenvectors required to have negative eigenvalues: R13 R4 R11 D4 D3 1 -0.67804 0.64293 0.15062 -0.12667 -0.11572 A6 A21 R1 D1 A3 1 -0.09807 -0.09387 -0.08921 0.08756 -0.07942 RFO step: Lambda0=3.169137709D-09 Lambda=-1.26994728D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01132136 RMS(Int)= 0.00006421 Iteration 2 RMS(Cart)= 0.00007251 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74703 -0.00003 0.00000 -0.00026 -0.00026 2.74677 R2 2.68613 -0.00001 0.00000 0.00012 0.00012 2.68625 R3 2.05811 0.00001 0.00000 -0.00006 -0.00006 2.05805 R4 2.69891 -0.00013 0.00000 -0.00129 -0.00129 2.69762 R5 2.55901 0.00002 0.00000 -0.00004 -0.00004 2.55897 R6 2.05344 0.00000 0.00000 0.00001 0.00001 2.05344 R7 2.74860 -0.00001 0.00000 -0.00025 -0.00025 2.74835 R8 2.04841 0.00001 0.00000 -0.00002 -0.00002 2.04839 R9 2.04616 -0.00001 0.00000 -0.00001 -0.00001 2.04615 R10 2.04649 0.00004 0.00000 -0.00011 -0.00011 2.04638 R11 4.00708 0.00021 0.00000 0.00229 0.00229 4.00937 R12 2.19282 -0.00001 0.00000 -0.00006 -0.00006 2.19276 R13 2.61956 0.00002 0.00000 0.00194 0.00194 2.62150 R14 2.19063 -0.00029 0.00000 -0.00004 -0.00004 2.19059 A1 2.04546 0.00014 0.00000 -0.00013 -0.00013 2.04533 A2 2.03611 -0.00005 0.00000 -0.00010 -0.00010 2.03601 A3 1.81540 -0.00006 0.00000 -0.00002 -0.00002 1.81538 A4 1.95415 -0.00003 0.00000 0.00027 0.00027 1.95443 A5 1.82027 -0.00004 0.00000 -0.00186 -0.00186 1.81841 A6 1.74177 0.00002 0.00000 0.00188 0.00188 1.74365 A7 2.22466 -0.00005 0.00000 -0.00035 -0.00035 2.22431 A8 2.02156 0.00001 0.00000 0.00003 0.00003 2.02159 A9 2.03452 0.00003 0.00000 0.00027 0.00027 2.03479 A10 2.18137 0.00003 0.00000 0.00002 0.00002 2.18139 A11 2.06353 -0.00003 0.00000 -0.00009 -0.00009 2.06344 A12 2.03818 0.00000 0.00000 0.00009 0.00009 2.03828 A13 2.02644 0.00002 0.00000 0.00050 0.00050 2.02694 A14 2.00323 0.00010 0.00000 -0.00029 -0.00029 2.00295 A15 1.96002 0.00002 0.00000 0.00063 0.00063 1.96065 A16 1.94591 0.00000 0.00000 0.00025 0.00025 1.94616 A17 1.75402 -0.00010 0.00000 -0.00115 -0.00115 1.75287 A18 1.73602 -0.00009 0.00000 -0.00013 -0.00013 1.73589 A19 3.07261 0.00001 0.00000 -0.00008 -0.00008 3.07253 A20 3.10753 -0.00017 0.00000 0.00018 0.00018 3.10771 A21 3.19057 0.00018 0.00000 -0.00691 -0.00691 3.18366 A22 3.14143 -0.00040 0.00000 0.00082 0.00082 3.14225 A23 3.12707 0.00026 0.00000 -0.00324 -0.00324 3.12383 A24 3.20197 -0.00072 0.00000 -0.00915 -0.00915 3.19282 D1 2.85186 0.00010 0.00000 -0.00639 -0.00639 2.84548 D2 -0.36796 -0.00011 0.00000 -0.00721 -0.00721 -0.37517 D3 0.46486 0.00004 0.00000 -0.00656 -0.00656 0.45830 D4 -2.75496 -0.00016 0.00000 -0.00738 -0.00738 -2.76235 D5 -1.43329 0.00008 0.00000 -0.00876 -0.00876 -1.44205 D6 1.63007 -0.00013 0.00000 -0.00959 -0.00959 1.62049 D7 -0.02927 -0.00023 0.00000 -0.00141 -0.00141 -0.03067 D8 3.09634 0.00016 0.00000 0.00057 0.00057 3.09691 D9 -3.09213 -0.00002 0.00000 -0.00057 -0.00057 -3.09269 D10 0.03348 0.00036 0.00000 0.00141 0.00141 0.03489 D11 0.29786 0.00016 0.00000 0.01518 0.01518 0.31304 D12 2.61037 0.00029 0.00000 0.01580 0.01580 2.62617 D13 -1.70670 0.00025 0.00000 0.01588 0.01588 -1.69082 D14 -2.82796 -0.00022 0.00000 0.01323 0.01323 -2.81473 D15 -0.51545 -0.00009 0.00000 0.01385 0.01385 -0.50160 D16 1.45067 -0.00013 0.00000 0.01392 0.01392 1.46460 Item Value Threshold Converged? Maximum Force 0.000718 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.038525 0.001800 NO RMS Displacement 0.011327 0.001200 NO Predicted change in Energy=-6.359722D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029997 -0.008492 0.006212 2 6 0 -0.019927 -0.026933 1.459590 3 6 0 1.060761 -0.021023 2.275554 4 6 0 2.444242 -0.030906 1.827157 5 1 0 2.613762 0.255857 0.796900 6 1 0 3.141145 0.459296 2.495512 7 1 0 0.894503 0.005431 3.346361 8 1 0 -0.992707 0.029454 1.940522 9 6 0 -1.238147 -0.387549 -0.639818 10 7 0 -2.230718 -0.621536 -1.193425 11 1 0 0.845903 -0.419559 -0.493696 12 1 0 0.124632 1.371899 -0.323056 13 6 0 0.326031 2.709420 -0.631120 14 7 0 0.425243 3.836707 -0.882410 15 35 0 3.277203 -1.982222 1.824840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453530 0.000000 3 C 2.517900 1.354148 0.000000 4 C 3.072166 2.491435 1.454365 0.000000 5 H 2.772098 2.730467 2.162150 1.082775 0.000000 6 H 4.058520 3.361835 2.146413 1.082899 1.790197 7 H 3.465760 2.096935 1.083960 2.170481 3.085177 8 H 2.160974 1.086636 2.081232 3.439348 3.790218 9 C 1.421501 2.453899 3.730779 4.446701 4.161170 10 N 2.580335 3.504231 4.819571 5.597143 5.310386 11 H 1.089076 2.172359 2.806019 2.844662 2.290666 12 H 1.427518 2.270563 3.093435 3.460039 2.948834 13 C 2.814248 3.460980 4.055107 4.247273 3.645946 14 N 3.972713 4.539918 5.025803 5.135809 4.520197 15 Br 4.259177 3.850665 2.993670 2.121665 2.550649 6 7 8 9 10 6 H 0.000000 7 H 2.444860 0.000000 8 H 4.193032 2.353407 0.000000 9 C 5.452123 4.537869 2.625317 0.000000 10 N 6.605556 5.547049 3.431921 1.160357 0.000000 11 H 3.869870 3.863809 3.083427 2.089412 3.161647 12 H 4.228064 3.990559 2.859089 2.247924 3.206088 13 C 4.771137 4.843044 3.941399 3.469574 4.236557 14 N 5.494850 5.725503 4.947191 4.546433 5.198730 15 Br 2.535611 3.455871 4.721478 5.385713 6.426397 11 12 13 14 15 11 H 0.000000 12 H 1.938730 0.000000 13 C 3.174848 1.387237 0.000000 14 N 4.294631 2.545294 1.159209 0.000000 15 Br 3.705231 5.079595 6.062396 7.023019 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.551515 0.669594 -0.128965 2 6 0 0.875530 0.487409 1.144850 3 6 0 -0.224226 -0.262570 1.393413 4 6 0 -0.965771 -1.012660 0.392088 5 1 0 -0.448298 -1.205765 -0.539219 6 1 0 -1.458256 -1.902297 0.764480 7 1 0 -0.581252 -0.326138 2.414913 8 1 0 1.350464 0.953698 2.003797 9 6 0 2.445116 1.769652 -0.238578 10 7 0 3.234374 2.614760 -0.334972 11 1 0 0.945933 0.545438 -1.025593 12 1 0 2.393595 -0.477681 -0.240624 13 6 0 3.169547 -1.621217 -0.361658 14 7 0 3.867619 -2.544464 -0.425502 15 35 0 -2.657897 0.049698 -0.321752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4401029 0.4106877 0.3492644 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 534.4158058679 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 1.551515 0.669594 -0.128965 2 C 2 1.9255 1.100 0.875530 0.487409 1.144850 3 C 3 1.9255 1.100 -0.224226 -0.262570 1.393413 4 C 4 1.9255 1.100 -0.965771 -1.012660 0.392088 5 H 5 1.4430 1.100 -0.448298 -1.205765 -0.539219 6 H 6 1.4430 1.100 -1.458256 -1.902297 0.764480 7 H 7 1.4430 1.100 -0.581252 -0.326138 2.414913 8 H 8 1.4430 1.100 1.350464 0.953698 2.003797 9 C 9 1.9255 1.100 2.445116 1.769652 -0.238578 10 N 10 1.8300 1.100 3.234374 2.614760 -0.334972 11 H 11 1.4430 1.100 0.945933 0.545438 -1.025593 12 H 12 1.4430 1.100 2.393595 -0.477681 -0.240624 13 C 13 1.9255 1.100 3.169547 -1.621217 -0.361658 14 N 14 1.8300 1.100 3.867619 -2.544464 -0.425502 15 Br 15 2.0945 1.100 -2.657897 0.049698 -0.321752 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 7.21D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999996 -0.002147 0.000157 -0.001590 Ang= -0.31 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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= 8306688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1308. Iteration 1 A*A^-1 deviation from orthogonality is 1.39D-15 for 785 224. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1308. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1264 1051. Error on total polarization charges = 0.02624 SCF Done: E(RB3LYP) = -2916.06706921 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0015 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 -0.000002521 0.000201899 0.000017666 2 6 -0.000058617 -0.001067592 0.000007542 3 6 0.000111727 0.001447714 -0.000066414 4 6 -0.000205027 0.000094649 0.000069640 5 1 0.000026204 -0.000129893 -0.000019991 6 1 0.000109384 -0.000081628 0.000024141 7 1 -0.000012750 -0.000574791 0.000017876 8 1 0.000007486 0.000310194 -0.000024153 9 6 -0.000192867 0.000132252 0.000249359 10 7 0.000123319 -0.000059635 -0.000182968 11 1 0.000017245 0.000009110 -0.000000312 12 1 0.000139102 -0.000286901 -0.000511402 13 6 -0.000265157 0.000439237 0.000706991 14 7 0.000117755 -0.000302078 -0.000272074 15 35 0.000084717 -0.000132536 -0.000015901 ------------------------------------------------------------------- Cartesian Forces: Max 0.001447714 RMS 0.000343761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000655303 RMS 0.000162032 Search for a saddle point. Step number 23 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.04300 0.00374 0.00405 0.01020 0.02002 Eigenvalues --- 0.02686 0.05645 0.06430 0.07464 0.07474 Eigenvalues --- 0.07680 0.10137 0.13987 0.15045 0.15731 Eigenvalues --- 0.15927 0.15964 0.15988 0.15993 0.20905 Eigenvalues --- 0.21803 0.21982 0.22083 0.23549 0.24995 Eigenvalues --- 0.32184 0.35070 0.35239 0.35593 0.35670 Eigenvalues --- 0.36041 0.37121 0.37684 0.41414 0.47411 Eigenvalues --- 0.53759 1.06382 1.28119 5.48209 Eigenvectors required to have negative eigenvalues: R13 R4 R11 D4 D3 1 -0.67816 0.64212 0.15100 -0.12731 -0.11234 A6 D1 A21 R1 A3 1 -0.09802 0.09150 -0.09086 -0.08916 -0.08002 RFO step: Lambda0=5.744786886D-09 Lambda=-8.20204816D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00716249 RMS(Int)= 0.00002610 Iteration 2 RMS(Cart)= 0.00003062 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74677 0.00000 0.00000 -0.00014 -0.00014 2.74663 R2 2.68625 0.00001 0.00000 0.00014 0.00014 2.68638 R3 2.05805 0.00001 0.00000 -0.00005 -0.00005 2.05800 R4 2.69762 -0.00013 0.00000 -0.00096 -0.00096 2.69665 R5 2.55897 0.00010 0.00000 0.00020 0.00020 2.55917 R6 2.05344 -0.00000 0.00000 0.00000 0.00000 2.05345 R7 2.74835 -0.00001 0.00000 -0.00033 -0.00033 2.74802 R8 2.04839 0.00001 0.00000 -0.00001 -0.00001 2.04838 R9 2.04615 -0.00001 0.00000 -0.00002 -0.00002 2.04613 R10 2.04638 0.00005 0.00000 -0.00004 -0.00004 2.04634 R11 4.00937 0.00016 0.00000 0.00204 0.00204 4.01141 R12 2.19276 -0.00001 0.00000 -0.00005 -0.00005 2.19271 R13 2.62150 0.00001 0.00000 0.00125 0.00125 2.62275 R14 2.19059 -0.00023 0.00000 -0.00002 -0.00002 2.19057 A1 2.04533 0.00014 0.00000 0.00001 0.00001 2.04534 A2 2.03601 -0.00005 0.00000 0.00005 0.00005 2.03606 A3 1.81538 -0.00003 0.00000 -0.00008 -0.00008 1.81530 A4 1.95443 -0.00005 0.00000 0.00013 0.00013 1.95456 A5 1.81841 -0.00004 0.00000 -0.00154 -0.00154 1.81687 A6 1.74365 0.00000 0.00000 0.00140 0.00140 1.74505 A7 2.22431 -0.00003 0.00000 -0.00010 -0.00010 2.22420 A8 2.02159 -0.00001 0.00000 -0.00012 -0.00012 2.02147 A9 2.03479 0.00002 0.00000 0.00013 0.00013 2.03492 A10 2.18139 0.00005 0.00000 0.00017 0.00017 2.18156 A11 2.06344 -0.00003 0.00000 -0.00010 -0.00010 2.06334 A12 2.03828 -0.00002 0.00000 -0.00003 -0.00003 2.03825 A13 2.02694 0.00003 0.00000 0.00056 0.00056 2.02749 A14 2.00295 0.00011 0.00000 0.00022 0.00022 2.00316 A15 1.96065 -0.00000 0.00000 0.00021 0.00021 1.96085 A16 1.94616 -0.00001 0.00000 0.00038 0.00038 1.94654 A17 1.75287 -0.00009 0.00000 -0.00115 -0.00115 1.75172 A18 1.73589 -0.00009 0.00000 -0.00057 -0.00057 1.73533 A19 3.07253 0.00001 0.00000 -0.00003 -0.00003 3.07249 A20 3.10771 -0.00018 0.00000 -0.00096 -0.00096 3.10675 A21 3.18366 0.00024 0.00000 -0.00631 -0.00631 3.17735 A22 3.14225 -0.00042 0.00000 0.00020 0.00020 3.14246 A23 3.12383 0.00033 0.00000 -0.00144 -0.00144 3.12240 A24 3.19282 -0.00066 0.00000 -0.00790 -0.00790 3.18492 D1 2.84548 0.00011 0.00000 -0.00334 -0.00334 2.84213 D2 -0.37517 -0.00008 0.00000 -0.00478 -0.00478 -0.37995 D3 0.45830 0.00007 0.00000 -0.00363 -0.00363 0.45467 D4 -2.76235 -0.00012 0.00000 -0.00507 -0.00507 -2.76742 D5 -1.44205 0.00011 0.00000 -0.00529 -0.00529 -1.44734 D6 1.62049 -0.00008 0.00000 -0.00672 -0.00672 1.61376 D7 -0.03067 -0.00021 0.00000 -0.00258 -0.00258 -0.03325 D8 3.09691 0.00015 0.00000 0.00159 0.00159 3.09850 D9 -3.09269 -0.00002 0.00000 -0.00112 -0.00112 -3.09381 D10 0.03489 0.00034 0.00000 0.00304 0.00304 0.03793 D11 0.31304 0.00009 0.00000 0.01012 0.01012 0.32316 D12 2.62617 0.00023 0.00000 0.01154 0.01154 2.63771 D13 -1.69082 0.00019 0.00000 0.01110 0.01110 -1.67972 D14 -2.81473 -0.00026 0.00000 0.00601 0.00601 -2.80871 D15 -0.50160 -0.00012 0.00000 0.00743 0.00743 -0.49416 D16 1.46460 -0.00017 0.00000 0.00699 0.00699 1.47159 Item Value Threshold Converged? Maximum Force 0.000655 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.022101 0.001800 NO RMS Displacement 0.007164 0.001200 NO Predicted change in Energy=-4.098130D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028082 -0.007310 0.006958 2 6 0 -0.018894 -0.024189 1.460285 3 6 0 1.061475 -0.017882 2.276843 4 6 0 2.445071 -0.031934 1.829477 5 1 0 2.617446 0.260549 0.801316 6 1 0 3.144312 0.449071 2.502022 7 1 0 0.894572 0.008287 3.347554 8 1 0 -0.991905 0.034561 1.940469 9 6 0 -1.234772 -0.390557 -0.639487 10 7 0 -2.226333 -0.627926 -1.193412 11 1 0 0.849401 -0.416091 -0.491986 12 1 0 0.120042 1.373003 -0.323416 13 6 0 0.317488 2.711346 -0.633438 14 7 0 0.423848 3.837417 -0.887206 15 35 0 3.268260 -1.988499 1.813144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453453 0.000000 3 C 2.517860 1.354254 0.000000 4 C 3.072241 2.491482 1.454191 0.000000 5 H 2.775171 2.732326 2.162349 1.082763 0.000000 6 H 4.061737 3.363787 2.146384 1.082876 1.790399 7 H 3.465705 2.096964 1.083957 2.170304 3.084681 8 H 2.160827 1.086637 2.081410 3.439411 3.791591 9 C 1.421573 2.453900 3.730498 4.445856 4.164065 10 N 2.580380 3.504197 4.819181 5.595988 5.313241 11 H 1.089047 2.172299 2.805345 2.843050 2.292697 12 H 1.427008 2.270030 3.095513 3.466202 2.956282 13 C 2.814359 3.461210 4.058563 4.256541 3.654413 14 N 3.973122 4.540785 5.028031 5.141749 4.522937 15 Br 4.248916 3.845570 2.994704 2.122747 2.550603 6 7 8 9 10 6 H 0.000000 7 H 2.443470 0.000000 8 H 4.194694 2.353587 0.000000 9 C 5.454395 4.537585 2.626001 0.000000 10 N 6.607571 5.546638 3.432771 1.160333 0.000000 11 H 3.870298 3.863185 3.083883 2.089542 3.161805 12 H 4.240632 3.992288 2.855351 2.246233 3.204074 13 C 4.789565 4.846426 3.937599 3.468623 4.235013 14 N 5.510778 5.728613 4.945889 4.548422 5.201587 15 Br 2.536072 3.460630 4.717838 5.370858 6.409454 11 12 13 14 15 11 H 0.000000 12 H 1.939391 0.000000 13 C 3.175500 1.387898 0.000000 14 N 4.292973 2.546270 1.159201 0.000000 15 Br 3.692828 5.076994 6.064764 7.023095 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.545648 0.667986 -0.125618 2 6 0 0.872868 0.479905 1.148948 3 6 0 -0.224222 -0.274210 1.397355 4 6 0 -0.967345 -1.020959 0.394955 5 1 0 -0.449672 -1.216723 -0.535673 6 1 0 -1.465629 -1.907631 0.766635 7 1 0 -0.579838 -0.340754 2.419153 8 1 0 1.349014 0.943867 2.008485 9 6 0 2.432594 1.773529 -0.235039 10 7 0 3.216708 2.623388 -0.331354 11 1 0 0.939475 0.541328 -1.021460 12 1 0 2.395951 -0.472402 -0.238988 13 6 0 3.179285 -1.611339 -0.363373 14 7 0 3.875657 -2.535239 -0.435633 15 35 0 -2.653395 0.049880 -0.323789 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4383542 0.4114676 0.3499552 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 534.5596480696 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 1.545648 0.667986 -0.125618 2 C 2 1.9255 1.100 0.872868 0.479905 1.148948 3 C 3 1.9255 1.100 -0.224222 -0.274210 1.397355 4 C 4 1.9255 1.100 -0.967345 -1.020959 0.394955 5 H 5 1.4430 1.100 -0.449672 -1.216723 -0.535673 6 H 6 1.4430 1.100 -1.465629 -1.907631 0.766635 7 H 7 1.4430 1.100 -0.579838 -0.340754 2.419153 8 H 8 1.4430 1.100 1.349014 0.943867 2.008485 9 C 9 1.9255 1.100 2.432594 1.773529 -0.235039 10 N 10 1.8300 1.100 3.216708 2.623388 -0.331354 11 H 11 1.4430 1.100 0.939475 0.541328 -1.021460 12 H 12 1.4430 1.100 2.395951 -0.472402 -0.238988 13 C 13 1.9255 1.100 3.179285 -1.611339 -0.363373 14 N 14 1.8300 1.100 3.875657 -2.535239 -0.435633 15 Br 15 2.0945 1.100 -2.653395 0.049880 -0.323789 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 7.25D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.001598 0.000089 -0.000996 Ang= -0.22 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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= 8376723. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1139. Iteration 1 A*A^-1 deviation from orthogonality is 1.50D-15 for 788 226. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1139. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1194 487. Error on total polarization charges = 0.02625 SCF Done: E(RB3LYP) = -2916.06707459 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0015 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 -0.000026241 0.000194069 0.000030160 2 6 -0.000023575 -0.000862979 0.000012573 3 6 0.000065674 0.001237862 -0.000080213 4 6 -0.000158118 0.000073113 0.000063880 5 1 0.000013684 -0.000126506 -0.000026434 6 1 0.000081964 -0.000031865 -0.000003130 7 1 -0.000017118 -0.000529721 0.000015398 8 1 0.000007080 0.000228702 -0.000017729 9 6 -0.000187957 0.000129620 0.000258058 10 7 0.000120554 -0.000056986 -0.000181775 11 1 0.000011197 -0.000009083 -0.000001193 12 1 0.000157098 -0.000253043 -0.000491504 13 6 -0.000196400 0.000395865 0.000684113 14 7 0.000075717 -0.000272007 -0.000265453 15 35 0.000076442 -0.000117041 0.000003247 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237862 RMS 0.000300137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000589455 RMS 0.000147366 Search for a saddle point. Step number 24 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.04285 0.00390 0.00500 0.00972 0.02002 Eigenvalues --- 0.02687 0.05555 0.06404 0.06630 0.07468 Eigenvalues --- 0.07644 0.10080 0.13990 0.15026 0.15727 Eigenvalues --- 0.15927 0.15958 0.15989 0.15993 0.20870 Eigenvalues --- 0.21798 0.21980 0.22074 0.23528 0.24991 Eigenvalues --- 0.31069 0.35068 0.35239 0.35593 0.35670 Eigenvalues --- 0.35934 0.37106 0.37662 0.41409 0.47071 Eigenvalues --- 0.53713 1.06177 1.28117 5.48069 Eigenvectors required to have negative eigenvalues: R13 R4 R11 D4 D3 1 -0.67896 0.64209 0.14988 -0.12653 -0.10979 A6 D1 R1 A21 A3 1 -0.09875 0.09415 -0.08907 -0.08456 -0.08012 RFO step: Lambda0=5.888347532D-09 Lambda=-7.27768379D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00580205 RMS(Int)= 0.00001894 Iteration 2 RMS(Cart)= 0.00002335 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74663 -0.00002 0.00000 -0.00026 -0.00026 2.74636 R2 2.68638 0.00000 0.00000 0.00012 0.00012 2.68651 R3 2.05800 0.00001 0.00000 -0.00003 -0.00003 2.05797 R4 2.69665 -0.00011 0.00000 -0.00091 -0.00091 2.69575 R5 2.55917 0.00004 0.00000 0.00009 0.00009 2.55926 R6 2.05345 -0.00000 0.00000 0.00000 0.00000 2.05345 R7 2.74802 -0.00000 0.00000 -0.00042 -0.00042 2.74760 R8 2.04838 0.00001 0.00000 -0.00000 -0.00000 2.04838 R9 2.04613 -0.00001 0.00000 -0.00001 -0.00001 2.04611 R10 2.04634 0.00004 0.00000 -0.00007 -0.00007 2.04627 R11 4.01141 0.00014 0.00000 0.00258 0.00258 4.01399 R12 2.19271 -0.00000 0.00000 -0.00004 -0.00004 2.19267 R13 2.62275 0.00001 0.00000 0.00114 0.00114 2.62389 R14 2.19057 -0.00020 0.00000 -0.00004 -0.00004 2.19053 A1 2.04534 0.00013 0.00000 0.00006 0.00006 2.04540 A2 2.03606 -0.00005 0.00000 0.00005 0.00005 2.03610 A3 1.81530 -0.00003 0.00000 -0.00026 -0.00026 1.81504 A4 1.95456 -0.00004 0.00000 0.00012 0.00012 1.95467 A5 1.81687 -0.00002 0.00000 -0.00137 -0.00137 1.81551 A6 1.74505 -0.00001 0.00000 0.00136 0.00136 1.74640 A7 2.22420 -0.00005 0.00000 -0.00026 -0.00026 2.22394 A8 2.02147 0.00001 0.00000 -0.00001 -0.00001 2.02146 A9 2.03492 0.00003 0.00000 0.00011 0.00011 2.03503 A10 2.18156 0.00003 0.00000 0.00006 0.00006 2.18162 A11 2.06334 -0.00002 0.00000 -0.00011 -0.00012 2.06322 A12 2.03825 -0.00000 0.00000 0.00009 0.00009 2.03834 A13 2.02749 0.00002 0.00000 0.00052 0.00052 2.02802 A14 2.00316 0.00010 0.00000 0.00031 0.00031 2.00347 A15 1.96085 -0.00001 0.00000 0.00011 0.00011 1.96097 A16 1.94654 -0.00001 0.00000 0.00041 0.00041 1.94695 A17 1.75172 -0.00006 0.00000 -0.00109 -0.00109 1.75063 A18 1.73533 -0.00007 0.00000 -0.00065 -0.00065 1.73468 A19 3.07249 0.00001 0.00000 -0.00005 -0.00005 3.07244 A20 3.10675 -0.00015 0.00000 -0.00173 -0.00173 3.10502 A21 3.17735 0.00029 0.00000 -0.00679 -0.00679 3.17056 A22 3.14246 -0.00042 0.00000 -0.00007 -0.00007 3.14239 A23 3.12240 0.00032 0.00000 -0.00066 -0.00066 3.12173 A24 3.18492 -0.00059 0.00000 -0.00895 -0.00895 3.17597 D1 2.84213 0.00010 0.00000 -0.00182 -0.00182 2.84031 D2 -0.37995 -0.00005 0.00000 -0.00429 -0.00429 -0.38424 D3 0.45467 0.00008 0.00000 -0.00216 -0.00216 0.45251 D4 -2.76742 -0.00008 0.00000 -0.00463 -0.00463 -2.77205 D5 -1.44734 0.00013 0.00000 -0.00365 -0.00365 -1.45099 D6 1.61376 -0.00003 0.00000 -0.00612 -0.00612 1.60764 D7 -0.03325 -0.00017 0.00000 -0.00382 -0.00382 -0.03707 D8 3.09850 0.00012 0.00000 0.00191 0.00191 3.10041 D9 -3.09381 -0.00001 0.00000 -0.00133 -0.00133 -3.09514 D10 0.03793 0.00028 0.00000 0.00441 0.00441 0.04234 D11 0.32316 0.00005 0.00000 0.00901 0.00901 0.33217 D12 2.63771 0.00016 0.00000 0.01054 0.01054 2.64825 D13 -1.67972 0.00012 0.00000 0.00999 0.00999 -1.66974 D14 -2.80871 -0.00024 0.00000 0.00334 0.00334 -2.80537 D15 -0.49416 -0.00013 0.00000 0.00488 0.00488 -0.48928 D16 1.47159 -0.00017 0.00000 0.00433 0.00433 1.47591 Item Value Threshold Converged? Maximum Force 0.000589 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.017019 0.001800 NO RMS Displacement 0.005803 0.001200 NO Predicted change in Energy=-3.635879D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026618 -0.006701 0.007501 2 6 0 -0.018176 -0.022071 1.460709 3 6 0 1.062015 -0.014121 2.277568 4 6 0 2.445525 -0.032168 1.830805 5 1 0 2.620181 0.264084 0.804116 6 1 0 3.146985 0.441376 2.506271 7 1 0 0.894672 0.011209 3.348230 8 1 0 -0.991326 0.038873 1.940340 9 6 0 -1.231992 -0.393695 -0.639310 10 7 0 -2.222512 -0.634126 -1.193727 11 1 0 0.852280 -0.413433 -0.490586 12 1 0 0.115605 1.373534 -0.323719 13 6 0 0.309863 2.712914 -0.633985 14 7 0 0.425058 3.837761 -0.889230 15 35 0 3.260370 -1.993588 1.804138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453313 0.000000 3 C 2.517614 1.354303 0.000000 4 C 3.071901 2.491365 1.453968 0.000000 5 H 2.777312 2.733849 2.162485 1.082756 0.000000 6 H 4.064034 3.365446 2.146364 1.082840 1.790611 7 H 3.465482 2.096935 1.083957 2.170163 3.084452 8 H 2.160695 1.086637 2.081525 3.439331 3.792718 9 C 1.421638 2.453880 3.730244 4.444806 4.165979 10 N 2.580420 3.504246 4.818965 5.594705 5.315058 11 H 1.089029 2.172190 2.804660 2.841241 2.293634 12 H 1.426528 2.269316 3.096446 3.470807 2.962396 13 C 2.814432 3.460563 4.059507 4.262830 3.660939 14 N 3.973415 4.540592 5.027059 5.143659 4.522958 15 Br 4.240272 3.841053 2.995862 2.124112 2.550876 6 7 8 9 10 6 H 0.000000 7 H 2.442714 0.000000 8 H 4.196178 2.353702 0.000000 9 C 5.455956 4.537303 2.626714 0.000000 10 N 6.608948 5.546411 3.433821 1.160309 0.000000 11 H 3.870080 3.862464 3.084293 2.089664 3.161876 12 H 4.250532 3.993255 2.851768 2.244707 3.202250 13 C 4.803161 4.847603 3.933286 3.468192 4.234255 14 N 5.520303 5.728796 4.944103 4.551207 5.205778 15 Br 2.536709 3.464095 4.714485 5.358303 6.395102 11 12 13 14 15 11 H 0.000000 12 H 1.940048 0.000000 13 C 3.176291 1.388503 0.000000 14 N 4.291164 2.547151 1.159181 0.000000 15 Br 3.682600 5.074922 6.066391 7.021243 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.540852 0.667015 -0.122954 2 6 0 0.870847 0.473425 1.152090 3 6 0 -0.223259 -0.285254 1.400029 4 6 0 -0.967753 -1.028263 0.396191 5 1 0 -0.450241 -1.225021 -0.534308 6 1 0 -1.470748 -1.912862 0.766355 7 1 0 -0.578181 -0.354233 2.421907 8 1 0 1.348050 0.934889 2.012386 9 6 0 2.422071 1.777264 -0.231831 10 7 0 3.201744 2.631181 -0.328029 11 1 0 0.934233 0.538452 -1.018202 12 1 0 2.398228 -0.467308 -0.237847 13 6 0 3.187167 -1.602894 -0.364175 14 7 0 3.879758 -2.528939 -0.444544 15 35 0 -2.649469 0.050361 -0.325097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4363707 0.4122768 0.3505847 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 534.6897580673 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 1.540852 0.667015 -0.122954 2 C 2 1.9255 1.100 0.870847 0.473425 1.152090 3 C 3 1.9255 1.100 -0.223259 -0.285254 1.400029 4 C 4 1.9255 1.100 -0.967753 -1.028263 0.396191 5 H 5 1.4430 1.100 -0.450241 -1.225021 -0.534308 6 H 6 1.4430 1.100 -1.470748 -1.912862 0.766355 7 H 7 1.4430 1.100 -0.578181 -0.354233 2.421907 8 H 8 1.4430 1.100 1.348050 0.934889 2.012386 9 C 9 1.9255 1.100 2.422071 1.777264 -0.231831 10 N 10 1.8300 1.100 3.201744 2.631181 -0.328029 11 H 11 1.4430 1.100 0.934233 0.538452 -1.018202 12 H 12 1.4430 1.100 2.398228 -0.467308 -0.237847 13 C 13 1.9255 1.100 3.187167 -1.602894 -0.364175 14 N 14 1.8300 1.100 3.879758 -2.528939 -0.444544 15 Br 15 2.0945 1.100 -2.649469 0.050361 -0.325097 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 7.26D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001457 0.000042 -0.000782 Ang= -0.19 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= 8366700. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1512. Iteration 1 A*A^-1 deviation from orthogonality is 1.53D-15 for 1242 322. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 410. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 997 627. Error on total polarization charges = 0.02626 SCF Done: E(RB3LYP) = -2916.06707893 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0015 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 -0.000062484 0.000156097 -0.000003864 2 6 -0.000029330 -0.000570303 -0.000000670 3 6 0.000063197 0.000914051 -0.000044096 4 6 -0.000103005 0.000054944 0.000058970 5 1 0.000008034 -0.000124222 -0.000025456 6 1 0.000068405 0.000009071 -0.000020180 7 1 -0.000011069 -0.000441802 0.000012285 8 1 0.000001859 0.000128622 -0.000016130 9 6 -0.000177039 0.000117487 0.000245267 10 7 0.000112998 -0.000052560 -0.000171879 11 1 -0.000001006 -0.000023564 -0.000003226 12 1 0.000160592 -0.000193877 -0.000430008 13 6 -0.000116389 0.000309460 0.000640096 14 7 0.000030340 -0.000217064 -0.000258990 15 35 0.000054896 -0.000066340 0.000017879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000914051 RMS 0.000235118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000509276 RMS 0.000128468 Search for a saddle point. Step number 25 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04276 0.00395 0.00649 0.00975 0.02001 Eigenvalues --- 0.02683 0.04797 0.05922 0.06446 0.07468 Eigenvalues --- 0.07633 0.10038 0.13990 0.15014 0.15716 Eigenvalues --- 0.15927 0.15952 0.15990 0.15994 0.20807 Eigenvalues --- 0.21792 0.21977 0.22066 0.23507 0.24980 Eigenvalues --- 0.29602 0.35067 0.35239 0.35593 0.35670 Eigenvalues --- 0.35853 0.37093 0.37639 0.41403 0.46433 Eigenvalues --- 0.53670 1.06070 1.28115 5.47900 Eigenvectors required to have negative eigenvalues: R13 R4 R11 D4 D3 1 -0.68026 0.64274 0.14709 -0.12491 -0.10945 A6 D1 R1 A3 D2 1 -0.09991 0.09428 -0.08873 -0.07962 0.07882 RFO step: Lambda0=6.798871185D-09 Lambda=-4.47572536D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00321451 RMS(Int)= 0.00000530 Iteration 2 RMS(Cart)= 0.00000728 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74636 -0.00001 0.00000 -0.00017 -0.00017 2.74620 R2 2.68651 0.00000 0.00000 0.00009 0.00009 2.68660 R3 2.05797 0.00001 0.00000 -0.00003 -0.00003 2.05794 R4 2.69575 -0.00008 0.00000 -0.00051 -0.00051 2.69524 R5 2.55926 0.00007 0.00000 0.00016 0.00016 2.55943 R6 2.05345 -0.00000 0.00000 0.00000 0.00000 2.05345 R7 2.74760 0.00001 0.00000 -0.00029 -0.00029 2.74731 R8 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R9 2.04611 -0.00001 0.00000 -0.00002 -0.00002 2.04609 R10 2.04627 0.00004 0.00000 -0.00003 -0.00003 2.04624 R11 4.01399 0.00008 0.00000 0.00169 0.00169 4.01568 R12 2.19267 -0.00000 0.00000 -0.00003 -0.00003 2.19264 R13 2.62389 -0.00001 0.00000 0.00051 0.00051 2.62440 R14 2.19053 -0.00015 0.00000 -0.00001 -0.00001 2.19053 A1 2.04540 0.00012 0.00000 0.00012 0.00012 2.04552 A2 2.03610 -0.00005 0.00000 0.00007 0.00007 2.03617 A3 1.81504 -0.00003 0.00000 -0.00043 -0.00043 1.81461 A4 1.95467 -0.00005 0.00000 -0.00000 -0.00000 1.95467 A5 1.81551 0.00000 0.00000 -0.00073 -0.00073 1.81478 A6 1.74640 -0.00002 0.00000 0.00094 0.00094 1.74734 A7 2.22394 -0.00004 0.00000 -0.00008 -0.00008 2.22386 A8 2.02146 0.00001 0.00000 -0.00007 -0.00007 2.02139 A9 2.03503 0.00002 0.00000 0.00000 0.00000 2.03504 A10 2.18162 0.00003 0.00000 0.00011 0.00010 2.18172 A11 2.06322 -0.00002 0.00000 -0.00011 -0.00011 2.06311 A12 2.03834 -0.00001 0.00000 0.00001 0.00001 2.03835 A13 2.02802 0.00001 0.00000 0.00037 0.00037 2.02838 A14 2.00347 0.00008 0.00000 0.00034 0.00034 2.00381 A15 1.96097 -0.00001 0.00000 -0.00004 -0.00004 1.96092 A16 1.94695 -0.00002 0.00000 0.00029 0.00029 1.94724 A17 1.75063 -0.00005 0.00000 -0.00071 -0.00071 1.74992 A18 1.73468 -0.00006 0.00000 -0.00056 -0.00056 1.73412 A19 3.07244 0.00000 0.00000 -0.00004 -0.00004 3.07240 A20 3.10502 -0.00010 0.00000 -0.00127 -0.00127 3.10375 A21 3.17056 0.00035 0.00000 -0.00335 -0.00335 3.16721 A22 3.14239 -0.00040 0.00000 -0.00033 -0.00033 3.14205 A23 3.12173 0.00027 0.00000 0.00043 0.00043 3.12216 A24 3.17597 -0.00051 0.00000 -0.00604 -0.00604 3.16993 D1 2.84031 0.00009 0.00000 -0.00061 -0.00061 2.83971 D2 -0.38424 -0.00003 0.00000 -0.00272 -0.00272 -0.38696 D3 0.45251 0.00007 0.00000 -0.00084 -0.00084 0.45167 D4 -2.77205 -0.00004 0.00000 -0.00295 -0.00295 -2.77500 D5 -1.45099 0.00013 0.00000 -0.00174 -0.00174 -1.45272 D6 1.60764 0.00002 0.00000 -0.00384 -0.00384 1.60380 D7 -0.03707 -0.00012 0.00000 -0.00333 -0.00333 -0.04040 D8 3.10041 0.00009 0.00000 0.00188 0.00188 3.10229 D9 -3.09514 -0.00000 0.00000 -0.00120 -0.00120 -3.09635 D10 0.04234 0.00021 0.00000 0.00400 0.00400 0.04634 D11 0.33217 -0.00000 0.00000 0.00467 0.00467 0.33684 D12 2.64825 0.00008 0.00000 0.00590 0.00590 2.65415 D13 -1.66974 0.00006 0.00000 0.00538 0.00538 -1.66435 D14 -2.80537 -0.00021 0.00000 -0.00046 -0.00046 -2.80583 D15 -0.48928 -0.00013 0.00000 0.00076 0.00076 -0.48852 D16 1.47591 -0.00015 0.00000 0.00025 0.00025 1.47616 Item Value Threshold Converged? Maximum Force 0.000509 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.009312 0.001800 NO RMS Displacement 0.003214 0.001200 NO Predicted change in Energy=-2.234456D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025781 -0.006369 0.007485 2 6 0 -0.017600 -0.020676 1.460615 3 6 0 1.062563 -0.011241 2.277639 4 6 0 2.446008 -0.032431 1.831317 5 1 0 2.622137 0.264391 0.805056 6 1 0 3.148933 0.437416 2.507817 7 1 0 0.894949 0.012940 3.348287 8 1 0 -0.990783 0.041877 1.939975 9 6 0 -1.230442 -0.395540 -0.639456 10 7 0 -2.220257 -0.637808 -1.194302 11 1 0 0.853849 -0.411974 -0.490197 12 1 0 0.112972 1.373867 -0.324037 13 6 0 0.304936 2.714109 -0.633214 14 7 0 0.424884 3.838248 -0.889369 15 35 0 3.255562 -1.996965 1.801505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453224 0.000000 3 C 2.517562 1.354390 0.000000 4 C 3.071934 2.491370 1.453813 0.000000 5 H 2.778650 2.734819 2.162578 1.082745 0.000000 6 H 4.065392 3.366513 2.146442 1.082826 1.790767 7 H 3.465411 2.096945 1.083958 2.170032 3.084546 8 H 2.160573 1.086639 2.081603 3.439311 3.793513 9 C 1.421687 2.453937 3.730282 4.444417 4.167071 10 N 2.580452 3.504445 4.819115 5.594182 5.316030 11 H 1.089014 2.172143 2.804473 2.840501 2.293903 12 H 1.426257 2.268651 3.096605 3.473654 2.966764 13 C 2.814404 3.459364 4.058892 4.266331 3.665946 14 N 3.973478 4.539770 5.025450 5.144825 4.524539 15 Br 4.236530 3.838687 2.996505 2.125009 2.551052 6 7 8 9 10 6 H 0.000000 7 H 2.442747 0.000000 8 H 4.197159 2.353756 0.000000 9 C 5.456928 4.537205 2.627210 0.000000 10 N 6.609840 5.546449 3.434715 1.160294 0.000000 11 H 3.870008 3.862149 3.084540 2.089693 3.161787 12 H 4.255983 3.993691 2.849249 2.243892 3.201274 13 C 4.810170 4.847348 3.929506 3.468045 4.234001 14 N 5.525123 5.728147 4.941835 4.552749 5.208150 15 Br 2.537017 3.464786 4.712483 5.352296 6.388017 11 12 13 14 15 11 H 0.000000 12 H 1.940550 0.000000 13 C 3.177130 1.388773 0.000000 14 N 4.290424 2.547561 1.159177 0.000000 15 Br 3.678629 5.075066 6.068630 7.021627 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.538648 0.666581 -0.121867 2 6 0 0.869894 0.468944 1.153111 3 6 0 -0.222266 -0.292980 1.400154 4 6 0 -0.967770 -1.032721 0.394879 5 1 0 -0.450925 -1.228363 -0.536213 6 1 0 -1.473048 -1.916827 0.763067 7 1 0 -0.577458 -0.363320 2.421846 8 1 0 1.347598 0.928272 2.014273 9 6 0 2.416539 1.779642 -0.229556 10 7 0 3.193599 2.635974 -0.325236 11 1 0 0.932102 0.537425 -1.017061 12 1 0 2.400146 -0.464175 -0.237715 13 6 0 3.192292 -1.597848 -0.364137 14 7 0 3.883012 -2.524853 -0.449328 15 35 0 -2.647963 0.050841 -0.325193 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4357994 0.4126066 0.3508110 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 534.7370927601 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 1.538648 0.666581 -0.121867 2 C 2 1.9255 1.100 0.869894 0.468944 1.153111 3 C 3 1.9255 1.100 -0.222266 -0.292980 1.400154 4 C 4 1.9255 1.100 -0.967770 -1.032721 0.394879 5 H 5 1.4430 1.100 -0.450925 -1.228363 -0.536213 6 H 6 1.4430 1.100 -1.473048 -1.916827 0.763067 7 H 7 1.4430 1.100 -0.577458 -0.363320 2.421846 8 H 8 1.4430 1.100 1.347598 0.928272 2.014273 9 C 9 1.9255 1.100 2.416539 1.779642 -0.229556 10 N 10 1.8300 1.100 3.193599 2.635974 -0.325236 11 H 11 1.4430 1.100 0.932102 0.537425 -1.017061 12 H 12 1.4430 1.100 2.400146 -0.464175 -0.237715 13 C 13 1.9255 1.100 3.192292 -1.597848 -0.364137 14 N 14 1.8300 1.100 3.883012 -2.524853 -0.449328 15 Br 15 2.0945 1.100 -2.647963 0.050841 -0.325193 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 7.27D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001006 0.000013 -0.000463 Ang= -0.13 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= 8326668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 549. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 786 226. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 549. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1288 44. Error on total polarization charges = 0.02627 SCF Done: E(RB3LYP) = -2916.06708179 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0015 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 -0.000084898 0.000112923 -0.000027649 2 6 -0.000005415 -0.000345762 0.000004290 3 6 0.000033005 0.000621557 -0.000043094 4 6 -0.000064218 0.000042236 0.000049958 5 1 0.000001705 -0.000105713 -0.000024655 6 1 0.000051848 0.000035939 -0.000030355 7 1 -0.000011162 -0.000337275 0.000009417 8 1 -0.000001324 0.000051804 -0.000012188 9 6 -0.000154928 0.000110060 0.000237061 10 7 0.000101200 -0.000049303 -0.000160407 11 1 -0.000001790 -0.000029812 -0.000004113 12 1 0.000151409 -0.000135755 -0.000358108 13 6 -0.000057715 0.000268081 0.000579637 14 7 0.000001871 -0.000201348 -0.000244534 15 35 0.000040413 -0.000037634 0.000024739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000621557 RMS 0.000181836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000451177 RMS 0.000112779 Search for a saddle point. Step number 26 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04272 0.00408 0.00827 0.01088 0.01990 Eigenvalues --- 0.02649 0.03262 0.05833 0.06442 0.07468 Eigenvalues --- 0.07627 0.10017 0.13991 0.15003 0.15696 Eigenvalues --- 0.15926 0.15947 0.15990 0.15995 0.20672 Eigenvalues --- 0.21785 0.21973 0.22059 0.23491 0.24945 Eigenvalues --- 0.27598 0.35067 0.35239 0.35593 0.35670 Eigenvalues --- 0.35786 0.37078 0.37620 0.41398 0.45810 Eigenvalues --- 0.53622 1.05946 1.28114 5.47575 Eigenvectors required to have negative eigenvalues: R13 R4 R11 D4 D3 1 -0.68165 0.64380 0.14390 -0.12271 -0.11019 A6 D1 R1 D2 A3 1 -0.10146 0.09322 -0.08844 0.08070 -0.07860 RFO step: Lambda0=4.313966611D-09 Lambda=-4.34944022D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00283769 RMS(Int)= 0.00000469 Iteration 2 RMS(Cart)= 0.00000691 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74620 -0.00001 0.00000 -0.00018 -0.00018 2.74602 R2 2.68660 -0.00000 0.00000 0.00007 0.00007 2.68667 R3 2.05794 0.00001 0.00000 -0.00001 -0.00001 2.05793 R4 2.69524 -0.00006 0.00000 -0.00043 -0.00043 2.69480 R5 2.55943 0.00004 0.00000 0.00010 0.00010 2.55953 R6 2.05345 -0.00000 0.00000 0.00001 0.00001 2.05346 R7 2.74731 0.00002 0.00000 -0.00028 -0.00028 2.74703 R8 2.04838 0.00000 0.00000 0.00001 0.00001 2.04839 R9 2.04609 -0.00000 0.00000 -0.00001 -0.00001 2.04608 R10 2.04624 0.00003 0.00000 -0.00002 -0.00002 2.04622 R11 4.01568 0.00005 0.00000 0.00148 0.00148 4.01716 R12 2.19264 0.00000 0.00000 -0.00002 -0.00002 2.19262 R13 2.62440 -0.00002 0.00000 0.00046 0.00046 2.62486 R14 2.19053 -0.00014 0.00000 -0.00002 -0.00002 2.19050 A1 2.04552 0.00011 0.00000 0.00012 0.00012 2.04565 A2 2.03617 -0.00005 0.00000 0.00005 0.00005 2.03622 A3 1.81461 -0.00003 0.00000 -0.00060 -0.00060 1.81401 A4 1.95467 -0.00004 0.00000 -0.00004 -0.00004 1.95462 A5 1.81478 0.00002 0.00000 -0.00048 -0.00048 1.81429 A6 1.74734 -0.00003 0.00000 0.00096 0.00096 1.74830 A7 2.22386 -0.00004 0.00000 -0.00006 -0.00006 2.22380 A8 2.02139 0.00001 0.00000 -0.00007 -0.00007 2.02133 A9 2.03504 0.00002 0.00000 -0.00005 -0.00005 2.03499 A10 2.18172 0.00001 0.00000 0.00009 0.00008 2.18181 A11 2.06311 -0.00001 0.00000 -0.00013 -0.00013 2.06298 A12 2.03835 -0.00000 0.00000 0.00004 0.00003 2.03838 A13 2.02838 0.00000 0.00000 0.00029 0.00029 2.02868 A14 2.00381 0.00007 0.00000 0.00035 0.00035 2.00416 A15 1.96092 -0.00000 0.00000 -0.00011 -0.00011 1.96081 A16 1.94724 -0.00002 0.00000 0.00024 0.00024 1.94748 A17 1.74992 -0.00003 0.00000 -0.00052 -0.00052 1.74940 A18 1.73412 -0.00004 0.00000 -0.00052 -0.00052 1.73360 A19 3.07240 0.00000 0.00000 -0.00005 -0.00005 3.07235 A20 3.10375 -0.00006 0.00000 -0.00138 -0.00138 3.10237 A21 3.16721 0.00037 0.00000 -0.00260 -0.00260 3.16461 A22 3.14205 -0.00036 0.00000 -0.00051 -0.00051 3.14154 A23 3.12216 0.00019 0.00000 0.00075 0.00075 3.12291 A24 3.16993 -0.00045 0.00000 -0.00711 -0.00711 3.16282 D1 2.83971 0.00007 0.00000 -0.00025 -0.00025 2.83946 D2 -0.38696 -0.00001 0.00000 -0.00285 -0.00285 -0.38981 D3 0.45167 0.00007 0.00000 -0.00038 -0.00038 0.45128 D4 -2.77500 -0.00001 0.00000 -0.00299 -0.00299 -2.77799 D5 -1.45272 0.00013 0.00000 -0.00118 -0.00118 -1.45390 D6 1.60380 0.00006 0.00000 -0.00379 -0.00379 1.60001 D7 -0.04040 -0.00007 0.00000 -0.00390 -0.00390 -0.04430 D8 3.10229 0.00006 0.00000 0.00188 0.00188 3.10417 D9 -3.09635 0.00001 0.00000 -0.00127 -0.00127 -3.09762 D10 0.04634 0.00014 0.00000 0.00450 0.00450 0.05084 D11 0.33684 -0.00003 0.00000 0.00301 0.00301 0.33985 D12 2.65415 0.00002 0.00000 0.00409 0.00409 2.65824 D13 -1.66435 0.00001 0.00000 0.00358 0.00358 -1.66077 D14 -2.80583 -0.00016 0.00000 -0.00269 -0.00269 -2.80852 D15 -0.48852 -0.00011 0.00000 -0.00161 -0.00161 -0.49013 D16 1.47616 -0.00012 0.00000 -0.00212 -0.00212 1.47404 Item Value Threshold Converged? Maximum Force 0.000451 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.009056 0.001800 NO RMS Displacement 0.002837 0.001200 NO Predicted change in Energy=-2.172558D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025133 -0.005994 0.007232 2 6 0 -0.017033 -0.019565 1.460276 3 6 0 1.063158 -0.008450 2.277334 4 6 0 2.446489 -0.032867 1.831300 5 1 0 2.623715 0.262775 0.804895 6 1 0 3.150705 0.434992 2.507816 7 1 0 0.895358 0.014274 3.347988 8 1 0 -0.990180 0.044626 1.939498 9 6 0 -1.229152 -0.397184 -0.639766 10 7 0 -2.218237 -0.641190 -1.195129 11 1 0 0.855138 -0.410462 -0.490228 12 1 0 0.110390 1.374376 -0.324075 13 6 0 0.300143 2.715648 -0.631236 14 7 0 0.424886 3.838914 -0.888872 15 35 0 3.251681 -2.000049 1.802090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453130 0.000000 3 C 2.517488 1.354444 0.000000 4 C 3.071947 2.491340 1.453666 0.000000 5 H 2.779370 2.735468 2.162631 1.082737 0.000000 6 H 4.066120 3.367272 2.146535 1.082814 1.790898 7 H 3.465309 2.096916 1.083962 2.169925 3.084849 8 H 2.160447 1.086642 2.081622 3.439245 3.794094 9 C 1.421723 2.453977 3.730318 4.444011 4.167394 10 N 2.580475 3.504695 4.819327 5.593657 5.316178 11 H 1.089008 2.172084 2.804333 2.839801 2.293132 12 H 1.426027 2.267866 3.096337 3.476109 2.971032 13 C 2.814389 3.457805 4.057423 4.269101 3.671246 14 N 3.973517 4.538904 5.023391 5.145571 4.526861 15 Br 4.235006 3.837140 2.996991 2.125792 2.551296 6 7 8 9 10 6 H 0.000000 7 H 2.443253 0.000000 8 H 4.197892 2.353725 0.000000 9 C 5.457374 4.537072 2.627719 0.000000 10 N 6.610257 5.546532 3.435746 1.160283 0.000000 11 H 3.869456 3.861855 3.084781 2.089690 3.161607 12 H 4.259760 3.993757 2.846621 2.243315 3.200585 13 C 4.814638 4.846228 3.925298 3.468219 4.234215 14 N 5.527591 5.727145 4.939505 4.554385 5.210683 15 Br 2.537257 3.464038 4.710941 5.348803 6.383558 11 12 13 14 15 11 H 0.000000 12 H 1.941109 0.000000 13 C 3.178124 1.389016 0.000000 14 N 4.289666 2.547911 1.159165 0.000000 15 Br 3.677625 5.076911 6.072104 7.023214 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.537609 0.666307 -0.121391 2 6 0 0.869327 0.465062 1.153162 3 6 0 -0.221031 -0.299958 1.398892 4 6 0 -0.967368 -1.036195 0.391875 5 1 0 -0.451445 -1.229243 -0.540260 6 1 0 -1.473715 -1.920751 0.757468 7 1 0 -0.577101 -0.371288 2.420216 8 1 0 1.347285 0.922112 2.015399 9 6 0 2.412610 1.781833 -0.227561 10 7 0 3.187395 2.640280 -0.322601 11 1 0 0.931553 0.536723 -1.016848 12 1 0 2.402640 -0.461438 -0.237436 13 6 0 3.197349 -1.593732 -0.362784 14 7 0 3.886115 -2.521696 -0.453048 15 35 0 -2.647565 0.051254 -0.324633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4357010 0.4127354 0.3508467 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 534.7452985444 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 1.537609 0.666307 -0.121391 2 C 2 1.9255 1.100 0.869327 0.465062 1.153162 3 C 3 1.9255 1.100 -0.221031 -0.299958 1.398892 4 C 4 1.9255 1.100 -0.967368 -1.036195 0.391875 5 H 5 1.4430 1.100 -0.451445 -1.229243 -0.540260 6 H 6 1.4430 1.100 -1.473715 -1.920751 0.757468 7 H 7 1.4430 1.100 -0.577101 -0.371288 2.420216 8 H 8 1.4430 1.100 1.347285 0.922112 2.015399 9 C 9 1.9255 1.100 2.412610 1.781833 -0.227561 10 N 10 1.8300 1.100 3.187395 2.640280 -0.322601 11 H 11 1.4430 1.100 0.931553 0.536723 -1.016848 12 H 12 1.4430 1.100 2.402640 -0.461438 -0.237436 13 C 13 1.9255 1.100 3.197349 -1.593732 -0.362784 14 N 14 1.8300 1.100 3.886115 -2.521696 -0.453048 15 Br 15 2.0945 1.100 -2.647565 0.051254 -0.324633 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 7.26D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000887 -0.000004 -0.000385 Ang= -0.11 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= 8316675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 1.54D-15 for 1300 1031. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 1142 570. Error on total polarization charges = 0.02627 SCF Done: E(RB3LYP) = -2916.06708443 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0015 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 -0.000098594 0.000064337 -0.000067234 2 6 0.000001283 -0.000092040 0.000006082 3 6 0.000016056 0.000283716 -0.000022885 4 6 -0.000021363 0.000040464 0.000039286 5 1 -0.000002107 -0.000084030 -0.000018990 6 1 0.000040988 0.000054478 -0.000035177 7 1 -0.000007349 -0.000209072 0.000006414 8 1 -0.000006388 -0.000033750 -0.000010441 9 6 -0.000135481 0.000101223 0.000210507 10 7 0.000088554 -0.000044973 -0.000141223 11 1 -0.000006405 -0.000033552 -0.000006289 12 1 0.000127443 -0.000080006 -0.000263162 13 6 0.000006152 0.000199120 0.000504465 14 7 -0.000025290 -0.000163388 -0.000229060 15 35 0.000022499 -0.000002527 0.000027706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504465 RMS 0.000128348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388114 RMS 0.000098041 Search for a saddle point. Step number 27 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04273 0.00418 0.00794 0.01227 0.01795 Eigenvalues --- 0.02077 0.02727 0.05824 0.06442 0.07468 Eigenvalues --- 0.07622 0.10007 0.13987 0.14994 0.15657 Eigenvalues --- 0.15925 0.15944 0.15991 0.15996 0.20419 Eigenvalues --- 0.21769 0.21966 0.22055 0.23468 0.24775 Eigenvalues --- 0.25805 0.35066 0.35239 0.35593 0.35670 Eigenvalues --- 0.35745 0.37065 0.37605 0.41396 0.45428 Eigenvalues --- 0.53593 1.05871 1.28113 5.47160 Eigenvectors required to have negative eigenvalues: R13 R4 R11 D4 D3 1 -0.68259 0.64488 0.14117 -0.12131 -0.11318 A6 D1 R1 D2 A3 1 -0.10266 0.08998 -0.08816 0.08185 -0.07704 RFO step: Lambda0=6.784339208D-09 Lambda=-3.79985026D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00306539 RMS(Int)= 0.00000485 Iteration 2 RMS(Cart)= 0.00000543 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74602 -0.00000 0.00000 -0.00008 -0.00008 2.74594 R2 2.68667 -0.00001 0.00000 0.00003 0.00003 2.68670 R3 2.05793 0.00001 0.00000 -0.00000 -0.00000 2.05792 R4 2.69480 -0.00004 0.00000 -0.00002 -0.00002 2.69478 R5 2.55953 0.00004 0.00000 0.00008 0.00008 2.55961 R6 2.05346 0.00000 0.00000 0.00001 0.00001 2.05347 R7 2.74703 0.00003 0.00000 -0.00013 -0.00013 2.74690 R8 2.04839 0.00000 0.00000 0.00001 0.00001 2.04840 R9 2.04608 -0.00000 0.00000 -0.00001 -0.00001 2.04606 R10 2.04622 0.00003 0.00000 0.00000 0.00000 2.04622 R11 4.01716 0.00001 0.00000 0.00052 0.00052 4.01768 R12 2.19262 0.00000 0.00000 -0.00001 -0.00001 2.19261 R13 2.62486 -0.00003 0.00000 -0.00008 -0.00008 2.62478 R14 2.19050 -0.00011 0.00000 0.00001 0.00001 2.19051 A1 2.04565 0.00009 0.00000 0.00009 0.00009 2.04574 A2 2.03622 -0.00004 0.00000 0.00010 0.00010 2.03632 A3 1.81401 -0.00002 0.00000 -0.00063 -0.00063 1.81338 A4 1.95462 -0.00004 0.00000 -0.00011 -0.00011 1.95452 A5 1.81429 0.00004 0.00000 -0.00001 -0.00001 1.81428 A6 1.74830 -0.00004 0.00000 0.00056 0.00056 1.74885 A7 2.22380 -0.00004 0.00000 0.00010 0.00010 2.22390 A8 2.02133 0.00001 0.00000 -0.00011 -0.00011 2.02121 A9 2.03499 0.00002 0.00000 -0.00014 -0.00014 2.03484 A10 2.18181 0.00001 0.00000 0.00007 0.00006 2.18187 A11 2.06298 -0.00001 0.00000 -0.00010 -0.00010 2.06288 A12 2.03838 -0.00000 0.00000 0.00001 0.00000 2.03838 A13 2.02868 -0.00000 0.00000 0.00008 0.00008 2.02875 A14 2.00416 0.00005 0.00000 0.00030 0.00030 2.00446 A15 1.96081 -0.00000 0.00000 -0.00022 -0.00022 1.96060 A16 1.94748 -0.00002 0.00000 0.00012 0.00012 1.94760 A17 1.74940 -0.00001 0.00000 -0.00008 -0.00008 1.74932 A18 1.73360 -0.00003 0.00000 -0.00034 -0.00034 1.73326 A19 3.07235 0.00001 0.00000 -0.00001 -0.00001 3.07234 A20 3.10237 -0.00002 0.00000 -0.00058 -0.00058 3.10179 A21 3.16461 0.00039 0.00000 0.00069 0.00069 3.16530 A22 3.14154 -0.00032 0.00000 -0.00070 -0.00070 3.14084 A23 3.12291 0.00008 0.00000 0.00140 0.00140 3.12431 A24 3.16282 -0.00038 0.00000 -0.00356 -0.00356 3.15926 D1 2.83946 0.00006 0.00000 0.00039 0.00039 2.83985 D2 -0.38981 0.00002 0.00000 -0.00181 -0.00181 -0.39162 D3 0.45128 0.00006 0.00000 0.00032 0.00032 0.45160 D4 -2.77799 0.00002 0.00000 -0.00188 -0.00188 -2.77986 D5 -1.45390 0.00013 0.00000 -0.00000 -0.00000 -1.45391 D6 1.60001 0.00010 0.00000 -0.00220 -0.00220 1.59781 D7 -0.04430 -0.00002 0.00000 -0.00337 -0.00337 -0.04766 D8 3.10417 0.00003 0.00000 0.00152 0.00152 3.10569 D9 -3.09762 0.00002 0.00000 -0.00116 -0.00116 -3.09878 D10 0.05084 0.00007 0.00000 0.00373 0.00373 0.05457 D11 0.33985 -0.00006 0.00000 -0.00121 -0.00121 0.33864 D12 2.65824 -0.00004 0.00000 -0.00061 -0.00061 2.65763 D13 -1.66077 -0.00004 0.00000 -0.00100 -0.00100 -1.66178 D14 -2.80852 -0.00011 0.00000 -0.00604 -0.00604 -2.81456 D15 -0.49013 -0.00008 0.00000 -0.00544 -0.00544 -0.49557 D16 1.47404 -0.00008 0.00000 -0.00583 -0.00583 1.46821 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.013039 0.001800 NO RMS Displacement 0.003065 0.001200 NO Predicted change in Energy=-1.896528D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024768 -0.005567 0.006528 2 6 0 -0.016421 -0.018965 1.459529 3 6 0 1.063842 -0.006744 2.276548 4 6 0 2.447095 -0.033916 1.830654 5 1 0 2.624624 0.257529 0.803110 6 1 0 3.151957 0.435521 2.505402 7 1 0 0.895966 0.014491 3.347227 8 1 0 -0.989459 0.046516 1.938810 9 6 0 -1.228633 -0.397480 -0.640353 10 7 0 -2.217285 -0.642227 -1.196155 11 1 0 0.855625 -0.409525 -0.491127 12 1 0 0.109426 1.375091 -0.324085 13 6 0 0.297365 2.717158 -0.628689 14 7 0 0.422149 3.840209 -0.887265 15 35 0 3.250446 -2.002244 1.808990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453087 0.000000 3 C 2.517551 1.354487 0.000000 4 C 3.072189 2.491358 1.453598 0.000000 5 H 2.779036 2.735407 2.162615 1.082730 0.000000 6 H 4.065774 3.367347 2.146672 1.082815 1.790967 7 H 3.465318 2.096896 1.083969 2.169870 3.085427 8 H 2.160337 1.086647 2.081574 3.439196 3.794199 9 C 1.421739 2.454025 3.730473 4.443988 4.166559 10 N 2.580487 3.504985 4.819678 5.593572 5.315139 11 H 1.089006 2.172110 2.804570 2.839811 2.291150 12 H 1.426019 2.267269 3.095750 3.477484 2.974178 13 C 2.814339 3.456224 4.055555 4.270610 3.676406 14 N 3.973486 4.537952 5.022004 5.147459 4.532534 15 Br 4.238233 3.837700 2.996977 2.126067 2.551474 6 7 8 9 10 6 H 0.000000 7 H 2.444469 0.000000 8 H 4.198057 2.353613 0.000000 9 C 5.457036 4.537008 2.628007 0.000000 10 N 6.609980 5.546705 3.436558 1.160280 0.000000 11 H 3.868648 3.861914 3.084948 2.089628 3.161327 12 H 4.259787 3.993546 2.844883 2.243309 3.200572 13 C 4.814259 4.844651 3.921773 3.468397 4.234496 14 N 5.527563 5.726391 4.936745 4.554564 5.210975 15 Br 2.537201 3.460776 4.710740 5.351327 6.385658 11 12 13 14 15 11 H 0.000000 12 H 1.941538 0.000000 13 C 3.179108 1.388974 0.000000 14 N 4.290113 2.547896 1.159170 0.000000 15 Br 3.682724 5.081575 6.077477 7.028749 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.538861 0.666260 -0.122316 2 6 0 0.869564 0.462694 1.151286 3 6 0 -0.220021 -0.304087 1.395190 4 6 0 -0.966789 -1.037099 0.386240 5 1 0 -0.452143 -1.225327 -0.547576 6 1 0 -1.471738 -1.923769 0.748635 7 1 0 -0.577741 -0.375749 2.415919 8 1 0 1.347239 0.917704 2.014765 9 6 0 2.412843 1.782807 -0.226330 10 7 0 3.186773 2.642143 -0.320262 11 1 0 0.933918 0.537156 -1.018593 12 1 0 2.405273 -0.460459 -0.237920 13 6 0 3.201155 -1.592132 -0.360950 14 7 0 3.890707 -2.519365 -0.452779 15 35 0 -2.649738 0.051438 -0.322933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4373528 0.4122928 0.3504396 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 534.6624968410 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 1.538861 0.666260 -0.122316 2 C 2 1.9255 1.100 0.869564 0.462694 1.151286 3 C 3 1.9255 1.100 -0.220021 -0.304087 1.395190 4 C 4 1.9255 1.100 -0.966789 -1.037099 0.386240 5 H 5 1.4430 1.100 -0.452143 -1.225327 -0.547576 6 H 6 1.4430 1.100 -1.471738 -1.923769 0.748635 7 H 7 1.4430 1.100 -0.577741 -0.375749 2.415919 8 H 8 1.4430 1.100 1.347239 0.917704 2.014765 9 C 9 1.9255 1.100 2.412843 1.782807 -0.226330 10 N 10 1.8300 1.100 3.186773 2.642143 -0.320262 11 H 11 1.4430 1.100 0.933918 0.537156 -1.018593 12 H 12 1.4430 1.100 2.405273 -0.460459 -0.237920 13 C 13 1.9255 1.100 3.201155 -1.592132 -0.360950 14 N 14 1.8300 1.100 3.890707 -2.519365 -0.452779 15 Br 15 2.0945 1.100 -2.649738 0.051438 -0.322933 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 7.26D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000521 -0.000018 -0.000190 Ang= -0.06 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= 8336667. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 391. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 950 86. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 914. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1266 1053. Error on total polarization charges = 0.02628 SCF Done: E(RB3LYP) = -2916.06708710 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0015 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 -0.000111719 0.000022968 -0.000092053 2 6 0.000013676 0.000090608 0.000009406 3 6 0.000001901 -0.000009752 -0.000017783 4 6 -0.000000048 0.000053114 0.000030630 5 1 -0.000002174 -0.000052820 -0.000010193 6 1 0.000037551 0.000056535 -0.000032200 7 1 -0.000005455 -0.000076817 0.000004115 8 1 -0.000010939 -0.000094807 -0.000010328 9 6 -0.000107593 0.000092917 0.000182996 10 7 0.000072240 -0.000040669 -0.000122223 11 1 -0.000005335 -0.000032052 -0.000007354 12 1 0.000099677 -0.000039558 -0.000181124 13 6 0.000047984 0.000187285 0.000430181 14 7 -0.000038851 -0.000173533 -0.000206967 15 35 0.000009084 0.000016582 0.000022897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430181 RMS 0.000102907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000380814 RMS 0.000090138 Search for a saddle point. Step number 28 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04279 0.00414 0.00497 0.00922 0.01786 Eigenvalues --- 0.02034 0.02713 0.05827 0.06444 0.07468 Eigenvalues --- 0.07616 0.10000 0.13985 0.14984 0.15629 Eigenvalues --- 0.15924 0.15941 0.15991 0.15997 0.20202 Eigenvalues --- 0.21754 0.21960 0.22052 0.23435 0.24404 Eigenvalues --- 0.25309 0.35066 0.35239 0.35593 0.35669 Eigenvalues --- 0.35729 0.37058 0.37600 0.41396 0.45173 Eigenvalues --- 0.53577 1.05675 1.28111 5.46932 Eigenvectors required to have negative eigenvalues: R13 R4 R11 D4 D3 1 -0.68195 0.64520 0.14091 -0.12323 -0.11681 A6 R1 D1 A21 D2 1 -0.10235 -0.08821 0.08625 -0.07988 0.07983 RFO step: Lambda0=7.446569750D-09 Lambda=-7.67239553D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00905580 RMS(Int)= 0.00005409 Iteration 2 RMS(Cart)= 0.00005767 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74594 0.00000 0.00000 0.00009 0.00009 2.74602 R2 2.68670 -0.00001 0.00000 -0.00010 -0.00010 2.68660 R3 2.05792 0.00001 0.00000 0.00004 0.00004 2.05797 R4 2.69478 -0.00003 0.00000 0.00079 0.00079 2.69557 R5 2.55961 0.00003 0.00000 0.00000 0.00000 2.55961 R6 2.05347 0.00000 0.00000 0.00002 0.00002 2.05348 R7 2.74690 0.00003 0.00000 0.00009 0.00009 2.74700 R8 2.04840 0.00000 0.00000 0.00003 0.00003 2.04843 R9 2.04606 -0.00000 0.00000 -0.00001 -0.00001 2.04606 R10 2.04622 0.00003 0.00000 0.00007 0.00007 2.04629 R11 4.01768 -0.00001 0.00000 -0.00118 -0.00118 4.01650 R12 2.19261 0.00001 0.00000 0.00004 0.00004 2.19265 R13 2.62478 -0.00004 0.00000 -0.00116 -0.00116 2.62362 R14 2.19051 -0.00013 0.00000 -0.00004 -0.00004 2.19047 A1 2.04574 0.00008 0.00000 0.00013 0.00013 2.04587 A2 2.03632 -0.00004 0.00000 0.00016 0.00016 2.03648 A3 1.81338 -0.00002 0.00000 -0.00073 -0.00073 1.81265 A4 1.95452 -0.00003 0.00000 -0.00022 -0.00022 1.95429 A5 1.81428 0.00005 0.00000 0.00122 0.00122 1.81550 A6 1.74885 -0.00005 0.00000 -0.00057 -0.00057 1.74828 A7 2.22390 -0.00003 0.00000 0.00038 0.00038 2.22429 A8 2.02121 0.00001 0.00000 -0.00018 -0.00018 2.02103 A9 2.03484 0.00002 0.00000 -0.00035 -0.00035 2.03449 A10 2.18187 0.00001 0.00000 0.00003 0.00003 2.18190 A11 2.06288 -0.00001 0.00000 -0.00006 -0.00006 2.06282 A12 2.03838 -0.00000 0.00000 -0.00001 -0.00001 2.03837 A13 2.02875 -0.00001 0.00000 -0.00039 -0.00039 2.02836 A14 2.00446 0.00005 0.00000 0.00038 0.00038 2.00484 A15 1.96060 -0.00000 0.00000 -0.00056 -0.00056 1.96004 A16 1.94760 -0.00003 0.00000 -0.00011 -0.00011 1.94749 A17 1.74932 -0.00000 0.00000 0.00086 0.00086 1.75019 A18 1.73326 -0.00002 0.00000 -0.00011 -0.00011 1.73315 A19 3.07234 0.00001 0.00000 0.00002 0.00002 3.07236 A20 3.10179 0.00000 0.00000 -0.00032 -0.00032 3.10147 A21 3.16530 0.00038 0.00000 0.00515 0.00515 3.17044 A22 3.14084 -0.00027 0.00000 -0.00120 -0.00120 3.13964 A23 3.12431 -0.00003 0.00000 0.00278 0.00278 3.12710 A24 3.15926 -0.00034 0.00000 0.00183 0.00183 3.16110 D1 2.83985 0.00004 0.00000 0.00397 0.00397 2.84382 D2 -0.39162 0.00004 0.00000 0.00190 0.00190 -0.38972 D3 0.45160 0.00005 0.00000 0.00397 0.00397 0.45558 D4 -2.77986 0.00004 0.00000 0.00190 0.00190 -2.77796 D5 -1.45391 0.00013 0.00000 0.00504 0.00504 -1.44886 D6 1.59781 0.00013 0.00000 0.00297 0.00297 1.60079 D7 -0.04766 0.00003 0.00000 -0.00240 -0.00240 -0.05006 D8 3.10569 0.00000 0.00000 0.00076 0.00076 3.10645 D9 -3.09878 0.00004 0.00000 -0.00032 -0.00032 -3.09910 D10 0.05457 0.00001 0.00000 0.00284 0.00284 0.05741 D11 0.33864 -0.00007 0.00000 -0.01231 -0.01231 0.32634 D12 2.65763 -0.00007 0.00000 -0.01249 -0.01249 2.64514 D13 -1.66178 -0.00006 0.00000 -0.01277 -0.01277 -1.67454 D14 -2.81456 -0.00005 0.00000 -0.01543 -0.01543 -2.82999 D15 -0.49557 -0.00004 0.00000 -0.01561 -0.01561 -0.51118 D16 1.46821 -0.00003 0.00000 -0.01589 -0.01589 1.45232 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.041833 0.001800 NO RMS Displacement 0.009055 0.001200 NO Predicted change in Energy=-3.837613D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026414 -0.006172 0.004651 2 6 0 -0.016620 -0.021068 1.457675 3 6 0 1.064101 -0.007463 2.274069 4 6 0 2.447177 -0.034150 1.827440 5 1 0 2.622247 0.245189 0.796122 6 1 0 3.150767 0.446915 2.495353 7 1 0 0.896753 0.011570 3.344887 8 1 0 -0.989275 0.043917 1.937820 9 6 0 -1.231549 -0.395108 -0.641550 10 7 0 -2.220624 -0.637689 -1.197596 11 1 0 0.852654 -0.411262 -0.494475 12 1 0 0.111608 1.375058 -0.323786 13 6 0 0.301213 2.717465 -0.623008 14 7 0 0.421696 3.841416 -0.879607 15 35 0 3.258195 -1.998771 1.831127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453133 0.000000 3 C 2.517833 1.354489 0.000000 4 C 3.072783 2.491424 1.453647 0.000000 5 H 2.775791 2.733525 2.162401 1.082726 0.000000 6 H 4.062433 3.365727 2.146998 1.082852 1.790925 7 H 3.465505 2.096875 1.083983 2.169920 3.086763 8 H 2.160267 1.086656 2.081359 3.439111 3.793030 9 C 1.421689 2.454120 3.731101 4.445136 4.162767 10 N 2.580459 3.505470 4.820691 5.594950 5.311100 11 H 1.089030 2.172274 2.805815 2.841831 2.286488 12 H 1.426435 2.266984 3.093131 3.473978 2.972223 13 C 2.814159 3.453958 4.049727 4.263947 3.676041 14 N 3.973241 4.535834 5.017193 5.143023 4.536886 15 Br 4.253837 3.843851 2.995923 2.125441 2.551671 6 7 8 9 10 6 H 0.000000 7 H 2.447817 0.000000 8 H 4.196808 2.353293 0.000000 9 C 5.454710 4.537261 2.627659 0.000000 10 N 6.608031 5.547407 3.436807 1.160302 0.000000 11 H 3.867410 3.862826 3.084793 2.089449 3.160804 12 H 4.247997 3.991831 2.845829 2.244668 3.202187 13 C 4.795783 4.839496 3.920594 3.469555 4.236375 14 N 5.510065 5.721866 4.934545 4.553902 5.210120 15 Br 2.536556 3.450993 4.714336 5.370631 6.406494 11 12 13 14 15 11 H 0.000000 12 H 1.941449 0.000000 13 C 3.179551 1.388359 0.000000 14 N 4.291774 2.547157 1.159148 0.000000 15 Br 3.703409 5.091895 6.083536 7.035737 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.547055 0.667983 -0.127105 2 6 0 0.872697 0.467405 1.144353 3 6 0 -0.218575 -0.297690 1.386007 4 6 0 -0.964350 -1.029717 0.375539 5 1 0 -0.451901 -1.208346 -0.561361 6 1 0 -1.461594 -1.922339 0.734072 7 1 0 -0.580329 -0.366263 2.405541 8 1 0 1.348773 0.921879 2.009007 9 6 0 2.426387 1.780506 -0.228424 10 7 0 3.204365 2.636357 -0.321012 11 1 0 0.944576 0.541652 -1.025462 12 1 0 2.407591 -0.464054 -0.239735 13 6 0 3.197468 -1.599867 -0.356196 14 7 0 3.887368 -2.527383 -0.442089 15 35 0 -2.657524 0.051512 -0.318440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4409232 0.4108721 0.3491294 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 534.3781989947 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 1.547055 0.667983 -0.127105 2 C 2 1.9255 1.100 0.872697 0.467405 1.144353 3 C 3 1.9255 1.100 -0.218575 -0.297690 1.386007 4 C 4 1.9255 1.100 -0.964350 -1.029717 0.375539 5 H 5 1.4430 1.100 -0.451901 -1.208346 -0.561361 6 H 6 1.4430 1.100 -1.461594 -1.922339 0.734072 7 H 7 1.4430 1.100 -0.580329 -0.366263 2.405541 8 H 8 1.4430 1.100 1.348773 0.921879 2.009007 9 C 9 1.9255 1.100 2.426387 1.780506 -0.228424 10 N 10 1.8300 1.100 3.204365 2.636357 -0.321012 11 H 11 1.4430 1.100 0.944576 0.541652 -1.025462 12 H 12 1.4430 1.100 2.407591 -0.464054 -0.239735 13 C 13 1.9255 1.100 3.197468 -1.599867 -0.356196 14 N 14 1.8300 1.100 3.887368 -2.527383 -0.442089 15 Br 15 2.0945 1.100 -2.657524 0.051512 -0.318440 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 7.21D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000963 -0.000124 0.000800 Ang= 0.14 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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= 8356683. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 984. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 931 724. Iteration 1 A^-1*A deviation from unit magnitude is 2.33D-15 for 47. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 1136 533. Error on total polarization charges = 0.02628 SCF Done: E(RB3LYP) = -2916.06709235 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0015 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 -0.000105514 -0.000019746 -0.000109146 2 6 0.000016703 0.000170947 0.000006377 3 6 0.000001555 -0.000236941 -0.000013238 4 6 -0.000003888 0.000070578 0.000015497 5 1 0.000005115 0.000007086 0.000008750 6 1 0.000040805 0.000015192 -0.000007488 7 1 -0.000003422 0.000084442 0.000001264 8 1 -0.000012762 -0.000117686 -0.000010299 9 6 -0.000072630 0.000070913 0.000136715 10 7 0.000056278 -0.000033144 -0.000094798 11 1 0.000002634 -0.000014764 -0.000007756 12 1 0.000052403 -0.000013748 -0.000098804 13 6 0.000048503 0.000140357 0.000375329 14 7 -0.000024637 -0.000141664 -0.000200247 15 35 -0.000001144 0.000018176 -0.000002158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375329 RMS 0.000096283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000342455 RMS 0.000082859 Search for a saddle point. Step number 29 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04280 0.00370 0.00470 0.00931 0.01696 Eigenvalues --- 0.02035 0.02711 0.05787 0.06444 0.07467 Eigenvalues --- 0.07606 0.09985 0.13994 0.14972 0.15614 Eigenvalues --- 0.15919 0.15940 0.15991 0.15997 0.19898 Eigenvalues --- 0.21752 0.21952 0.22049 0.23383 0.23905 Eigenvalues --- 0.25151 0.35063 0.35239 0.35593 0.35669 Eigenvalues --- 0.35719 0.37057 0.37606 0.41396 0.45080 Eigenvalues --- 0.53578 1.05273 1.28110 5.46656 Eigenvectors required to have negative eigenvalues: R13 R4 R11 D4 D3 1 -0.68109 0.64517 0.14193 -0.12497 -0.11801 A6 R1 D1 A21 D2 1 -0.10140 -0.08844 0.08519 -0.08242 0.07822 RFO step: Lambda0=5.378097225D-09 Lambda=-3.14191288D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00808026 RMS(Int)= 0.00001745 Iteration 2 RMS(Cart)= 0.00002291 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74602 0.00000 0.00000 0.00012 0.00012 2.74614 R2 2.68660 -0.00001 0.00000 -0.00014 -0.00014 2.68647 R3 2.05797 0.00001 0.00000 0.00006 0.00006 2.05803 R4 2.69557 -0.00003 0.00000 0.00042 0.00042 2.69599 R5 2.55961 0.00003 0.00000 0.00002 0.00002 2.55963 R6 2.05348 0.00000 0.00000 -0.00000 -0.00000 2.05348 R7 2.74700 0.00003 0.00000 0.00007 0.00007 2.74707 R8 2.04843 0.00000 0.00000 0.00001 0.00001 2.04845 R9 2.04606 -0.00000 0.00000 0.00000 0.00000 2.04606 R10 2.04629 0.00003 0.00000 0.00007 0.00007 2.04636 R11 4.01650 -0.00002 0.00000 -0.00079 -0.00079 4.01571 R12 2.19265 0.00001 0.00000 0.00004 0.00004 2.19269 R13 2.62362 -0.00004 0.00000 -0.00091 -0.00091 2.62270 R14 2.19047 -0.00010 0.00000 -0.00010 -0.00010 2.19037 A1 2.04587 0.00008 0.00000 0.00017 0.00017 2.04604 A2 2.03648 -0.00004 0.00000 -0.00010 -0.00010 2.03638 A3 1.81265 -0.00002 0.00000 -0.00021 -0.00021 1.81245 A4 1.95429 -0.00003 0.00000 -0.00005 -0.00005 1.95424 A5 1.81550 0.00005 0.00000 0.00149 0.00149 1.81699 A6 1.74828 -0.00005 0.00000 -0.00134 -0.00134 1.74694 A7 2.22429 -0.00002 0.00000 0.00002 0.00002 2.22431 A8 2.02103 0.00000 0.00000 0.00005 0.00005 2.02108 A9 2.03449 0.00002 0.00000 -0.00006 -0.00006 2.03442 A10 2.18190 0.00002 0.00000 0.00000 0.00000 2.18191 A11 2.06282 -0.00001 0.00000 0.00004 0.00004 2.06285 A12 2.03837 -0.00001 0.00000 -0.00002 -0.00002 2.03836 A13 2.02836 -0.00001 0.00000 -0.00026 -0.00026 2.02811 A14 2.00484 0.00004 0.00000 0.00015 0.00015 2.00499 A15 1.96004 -0.00000 0.00000 -0.00016 -0.00016 1.95988 A16 1.94749 -0.00003 0.00000 -0.00019 -0.00019 1.94730 A17 1.75019 0.00000 0.00000 0.00049 0.00049 1.75068 A18 1.73315 -0.00001 0.00000 0.00006 0.00006 1.73321 A19 3.07236 0.00001 0.00000 0.00003 0.00003 3.07240 A20 3.10147 0.00001 0.00000 -0.00135 -0.00135 3.10012 A21 3.17044 0.00034 0.00000 0.00053 0.00053 3.17097 A22 3.13964 -0.00021 0.00000 0.00001 0.00001 3.13966 A23 3.12710 -0.00014 0.00000 0.00000 0.00000 3.12710 A24 3.16110 -0.00033 0.00000 -0.00005 -0.00005 3.16104 D1 2.84382 0.00002 0.00000 0.00502 0.00502 2.84884 D2 -0.38972 0.00004 0.00000 0.00517 0.00517 -0.38455 D3 0.45558 0.00002 0.00000 0.00502 0.00502 0.46059 D4 -2.77796 0.00004 0.00000 0.00517 0.00517 -2.77279 D5 -1.44886 0.00011 0.00000 0.00680 0.00680 -1.44206 D6 1.60079 0.00013 0.00000 0.00695 0.00695 1.60773 D7 -0.05006 0.00006 0.00000 0.00141 0.00141 -0.04866 D8 3.10645 -0.00002 0.00000 -0.00045 -0.00045 3.10599 D9 -3.09910 0.00004 0.00000 0.00125 0.00125 -3.09785 D10 0.05741 -0.00004 0.00000 -0.00061 -0.00061 0.05680 D11 0.32634 -0.00004 0.00000 -0.00672 -0.00672 0.31962 D12 2.64514 -0.00005 0.00000 -0.00713 -0.00713 2.63801 D13 -1.67454 -0.00004 0.00000 -0.00706 -0.00706 -1.68161 D14 -2.82999 0.00004 0.00000 -0.00488 -0.00488 -2.83487 D15 -0.51118 0.00003 0.00000 -0.00529 -0.00529 -0.51647 D16 1.45232 0.00004 0.00000 -0.00523 -0.00523 1.44709 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.025709 0.001800 NO RMS Displacement 0.008082 0.001200 NO Predicted change in Energy=-1.568266D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029687 -0.008480 0.004115 2 6 0 -0.018647 -0.024968 1.457173 3 6 0 1.062696 -0.009293 2.272719 4 6 0 2.445529 -0.029994 1.824898 5 1 0 2.617795 0.246085 0.792231 6 1 0 3.147072 0.458149 2.489878 7 1 0 0.896195 0.008520 3.343698 8 1 0 -0.991063 0.036651 1.938243 9 6 0 -1.236102 -0.393934 -0.641628 10 7 0 -2.226116 -0.633694 -1.197270 11 1 0 0.848095 -0.415051 -0.496137 12 1 0 0.113651 1.372814 -0.322742 13 6 0 0.309779 2.714428 -0.619060 14 7 0 0.435301 3.838213 -0.873726 15 35 0 3.267431 -1.989600 1.836731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453194 0.000000 3 C 2.517910 1.354497 0.000000 4 C 3.072851 2.491467 1.453685 0.000000 5 H 2.774004 2.732480 2.162267 1.082726 0.000000 6 H 4.060611 3.364767 2.147157 1.082888 1.790841 7 H 3.465597 2.096910 1.083991 2.169948 3.087123 8 H 2.160355 1.086655 2.081324 3.439107 3.792237 9 C 1.421617 2.454241 3.731734 4.446415 4.161502 10 N 2.580410 3.505644 4.821513 5.596626 5.309953 11 H 1.089061 2.172286 2.806645 2.843812 2.286664 12 H 1.426658 2.267023 3.089874 3.466682 2.963684 13 C 2.813861 3.452955 4.043257 4.250436 3.662158 14 N 3.972892 4.534681 5.009695 5.127047 4.521292 15 Br 4.260788 3.847357 2.995424 2.125023 2.551724 6 7 8 9 10 6 H 0.000000 7 H 2.449004 0.000000 8 H 4.195965 2.353262 0.000000 9 C 5.453860 4.537784 2.627009 0.000000 10 N 6.607445 5.548122 3.436009 1.160324 0.000000 11 H 3.868341 3.863426 3.084273 2.089376 3.160723 12 H 4.236636 3.989543 2.849171 2.246090 3.203964 13 C 4.775618 4.834178 3.924599 3.471623 4.239695 14 N 5.485651 5.715387 4.938983 4.556153 5.213998 15 Br 2.536250 3.447636 4.717073 5.382400 6.420491 11 12 13 14 15 11 H 0.000000 12 H 1.940602 0.000000 13 C 3.177819 1.387876 0.000000 14 N 4.289898 2.546613 1.159097 0.000000 15 Br 3.711424 5.090725 6.075072 7.023600 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.552527 0.670584 -0.129619 2 6 0 0.875460 0.477396 1.141614 3 6 0 -0.217573 -0.284632 1.385036 4 6 0 -0.961807 -1.021701 0.377045 5 1 0 -0.449291 -1.201009 -0.559690 6 1 0 -1.455660 -1.915237 0.738081 7 1 0 -0.581076 -0.347931 2.404297 8 1 0 1.350607 0.935398 2.004915 9 6 0 2.438760 1.777335 -0.232996 10 7 0 3.222077 2.628164 -0.327102 11 1 0 0.950218 0.545587 -1.028314 12 1 0 2.404502 -0.468485 -0.239232 13 6 0 3.183891 -1.611285 -0.352192 14 7 0 3.865898 -2.544799 -0.435392 15 35 0 -2.658934 0.052055 -0.317598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4384264 0.4110280 0.3490101 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 534.3318856323 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 1.552527 0.670584 -0.129619 2 C 2 1.9255 1.100 0.875460 0.477396 1.141614 3 C 3 1.9255 1.100 -0.217573 -0.284632 1.385036 4 C 4 1.9255 1.100 -0.961807 -1.021701 0.377045 5 H 5 1.4430 1.100 -0.449291 -1.201009 -0.559690 6 H 6 1.4430 1.100 -1.455660 -1.915237 0.738081 7 H 7 1.4430 1.100 -0.581076 -0.347931 2.404297 8 H 8 1.4430 1.100 1.350607 0.935398 2.004915 9 C 9 1.9255 1.100 2.438760 1.777335 -0.232996 10 N 10 1.8300 1.100 3.222077 2.628164 -0.327102 11 H 11 1.4430 1.100 0.950218 0.545587 -1.028314 12 H 12 1.4430 1.100 2.404502 -0.468485 -0.239232 13 C 13 1.9255 1.100 3.183891 -1.611285 -0.352192 14 N 14 1.8300 1.100 3.865898 -2.544799 -0.435392 15 Br 15 2.0945 1.100 -2.658934 0.052055 -0.317598 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 7.15D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001938 -0.000137 0.001383 Ang= 0.27 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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= 8376723. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1150 1061. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1305. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 1152 560. Error on total polarization charges = 0.02629 SCF Done: E(RB3LYP) = -2916.06709533 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0015 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 -0.000047996 -0.000062507 -0.000089796 2 6 0.000006901 0.000101707 -0.000011551 3 6 -0.000004381 -0.000154450 -0.000006212 4 6 -0.000009999 0.000062816 0.000002626 5 1 0.000006378 0.000016385 0.000008696 6 1 0.000029325 -0.000014568 0.000006896 7 1 -0.000006451 0.000084913 -0.000002182 8 1 -0.000005138 -0.000083739 -0.000003634 9 6 -0.000087882 0.000065208 0.000136375 10 7 0.000067520 -0.000031972 -0.000094652 11 1 0.000005772 0.000001839 -0.000007673 12 1 0.000029817 0.000013320 -0.000094924 13 6 0.000029124 0.000047661 0.000392166 14 7 -0.000018103 -0.000048339 -0.000220879 15 35 0.000005113 0.000001724 -0.000015256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392166 RMS 0.000085958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000346027 RMS 0.000078004 Search for a saddle point. Step number 30 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04283 0.00338 0.00474 0.00879 0.01697 Eigenvalues --- 0.02042 0.02717 0.05739 0.06446 0.07466 Eigenvalues --- 0.07594 0.09969 0.14004 0.14957 0.15583 Eigenvalues --- 0.15913 0.15939 0.15991 0.15997 0.19394 Eigenvalues --- 0.21746 0.21942 0.22050 0.23125 0.23564 Eigenvalues --- 0.25089 0.35061 0.35239 0.35593 0.35669 Eigenvalues --- 0.35711 0.37055 0.37612 0.41393 0.45018 Eigenvalues --- 0.53581 1.05053 1.28110 5.46401 Eigenvectors required to have negative eigenvalues: R13 R4 R11 D4 D3 1 -0.68122 0.64535 0.14190 -0.12343 -0.11615 A6 R1 D1 A21 D2 1 -0.10137 -0.08850 0.08711 -0.07999 0.07983 RFO step: Lambda0=7.249351015D-10 Lambda=-2.60380752D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00495830 RMS(Int)= 0.00001428 Iteration 2 RMS(Cart)= 0.00001676 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74614 -0.00002 0.00000 0.00007 0.00007 2.74621 R2 2.68647 -0.00001 0.00000 -0.00008 -0.00008 2.68639 R3 2.05803 0.00001 0.00000 0.00003 0.00003 2.05805 R4 2.69599 -0.00000 0.00000 0.00015 0.00015 2.69614 R5 2.55963 0.00001 0.00000 -0.00007 -0.00007 2.55956 R6 2.05348 -0.00000 0.00000 0.00001 0.00001 2.05349 R7 2.74707 0.00003 0.00000 0.00011 0.00011 2.74717 R8 2.04845 0.00000 0.00000 0.00001 0.00001 2.04846 R9 2.04606 -0.00000 0.00000 0.00001 0.00001 2.04606 R10 2.04636 0.00002 0.00000 0.00004 0.00004 2.04640 R11 4.01571 0.00000 0.00000 -0.00095 -0.00095 4.01476 R12 2.19269 -0.00000 0.00000 0.00002 0.00002 2.19272 R13 2.62270 -0.00004 0.00000 -0.00026 -0.00026 2.62245 R14 2.19037 -0.00000 0.00000 0.00000 0.00000 2.19038 A1 2.04604 0.00007 0.00000 0.00005 0.00005 2.04610 A2 2.03638 -0.00002 0.00000 0.00008 0.00008 2.03645 A3 1.81245 -0.00002 0.00000 -0.00043 -0.00043 1.81202 A4 1.95424 -0.00003 0.00000 -0.00001 -0.00001 1.95424 A5 1.81699 0.00003 0.00000 0.00050 0.00050 1.81749 A6 1.74694 -0.00003 0.00000 -0.00023 -0.00023 1.74671 A7 2.22431 -0.00004 0.00000 0.00021 0.00021 2.22452 A8 2.02108 0.00002 0.00000 -0.00007 -0.00007 2.02101 A9 2.03442 0.00002 0.00000 -0.00013 -0.00013 2.03430 A10 2.18191 -0.00001 0.00000 0.00002 0.00002 2.18193 A11 2.06285 -0.00000 0.00000 -0.00001 -0.00001 2.06285 A12 2.03836 0.00001 0.00000 -0.00001 -0.00001 2.03835 A13 2.02811 -0.00000 0.00000 -0.00019 -0.00019 2.02792 A14 2.00499 0.00003 0.00000 0.00007 0.00007 2.00506 A15 1.95988 0.00000 0.00000 -0.00021 -0.00021 1.95966 A16 1.94730 -0.00001 0.00000 -0.00013 -0.00013 1.94717 A17 1.75068 -0.00001 0.00000 0.00047 0.00047 1.75114 A18 1.73321 -0.00001 0.00000 0.00008 0.00008 1.73329 A19 3.07240 0.00001 0.00000 -0.00007 -0.00007 3.07233 A20 3.10012 0.00005 0.00000 -0.00125 -0.00125 3.09887 A21 3.17097 0.00035 0.00000 -0.00069 -0.00069 3.17028 A22 3.13966 -0.00021 0.00000 -0.00005 -0.00005 3.13960 A23 3.12710 -0.00013 0.00000 -0.00153 -0.00153 3.12557 A24 3.16104 -0.00033 0.00000 -0.00853 -0.00853 3.15251 D1 2.84884 0.00001 0.00000 0.00147 0.00147 2.85030 D2 -0.38455 0.00003 0.00000 0.00155 0.00155 -0.38300 D3 0.46059 -0.00000 0.00000 0.00132 0.00132 0.46191 D4 -2.77279 0.00002 0.00000 0.00140 0.00140 -2.77139 D5 -1.44206 0.00006 0.00000 0.00182 0.00182 -1.44025 D6 1.60773 0.00008 0.00000 0.00190 0.00190 1.60964 D7 -0.04866 0.00003 0.00000 0.00013 0.00013 -0.04852 D8 3.10599 -0.00001 0.00000 -0.00071 -0.00071 3.10529 D9 -3.09785 0.00002 0.00000 0.00004 0.00004 -3.09780 D10 0.05680 -0.00003 0.00000 -0.00080 -0.00080 0.05601 D11 0.31962 -0.00001 0.00000 -0.00608 -0.00608 0.31354 D12 2.63801 -0.00001 0.00000 -0.00642 -0.00642 2.63160 D13 -1.68161 -0.00000 0.00000 -0.00641 -0.00641 -1.68802 D14 -2.83487 0.00003 0.00000 -0.00525 -0.00525 -2.84012 D15 -0.51647 0.00004 0.00000 -0.00559 -0.00559 -0.52206 D16 1.44709 0.00005 0.00000 -0.00558 -0.00558 1.44151 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.017730 0.001800 NO RMS Displacement 0.004959 0.001200 NO Predicted change in Energy=-1.301541D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031477 -0.008668 0.003703 2 6 0 -0.019423 -0.027220 1.456765 3 6 0 1.062252 -0.011074 2.271803 4 6 0 2.444968 -0.028874 1.823314 5 1 0 2.615533 0.243447 0.789364 6 1 0 3.145181 0.464796 2.485644 7 1 0 0.896218 0.005623 3.342878 8 1 0 -0.991649 0.032152 1.938512 9 6 0 -1.238253 -0.393248 -0.641791 10 7 0 -2.228483 -0.632267 -1.197393 11 1 0 0.846019 -0.414335 -0.497816 12 1 0 0.112072 1.373259 -0.320719 13 6 0 0.311002 2.714750 -0.615084 14 7 0 0.444683 3.836663 -0.873830 15 35 0 3.273285 -1.985159 1.843772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453230 0.000000 3 C 2.518040 1.354462 0.000000 4 C 3.073137 2.491502 1.453741 0.000000 5 H 2.772632 2.731607 2.162196 1.082730 0.000000 6 H 4.058984 3.363835 2.147271 1.082908 1.790779 7 H 3.465677 2.096879 1.083997 2.169998 3.087563 8 H 2.160343 1.086660 2.081216 3.439088 3.791695 9 C 1.421574 2.454274 3.731945 4.446980 4.159958 10 N 2.580376 3.505792 4.821839 5.597311 5.308349 11 H 1.089076 2.172379 2.807163 2.844795 2.284882 12 H 1.426737 2.266733 3.088752 3.464860 2.962444 13 C 2.813750 3.452555 4.040867 4.245829 3.659327 14 N 3.972827 4.536149 5.008141 5.120361 4.515529 15 Br 4.267765 3.850354 2.994811 2.124519 2.551685 6 7 8 9 10 6 H 0.000000 7 H 2.450209 0.000000 8 H 4.195223 2.353081 0.000000 9 C 5.452668 4.537913 2.626736 0.000000 10 N 6.606404 5.548398 3.435856 1.160335 0.000000 11 H 3.867822 3.863912 3.084164 2.089345 3.160611 12 H 4.230925 3.988390 2.849717 2.246556 3.204511 13 C 4.765436 4.831906 3.926077 3.472831 4.241531 14 N 5.472499 5.715013 4.944352 4.558318 5.217455 15 Br 2.535880 3.443978 4.718918 5.391306 6.430276 11 12 13 14 15 11 H 0.000000 12 H 1.940499 0.000000 13 C 3.176660 1.387740 0.000000 14 N 4.286425 2.546551 1.159098 0.000000 15 Br 3.720502 5.094826 6.075379 7.019968 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.557203 0.671404 -0.131214 2 6 0 0.876997 0.483508 1.139178 3 6 0 -0.217463 -0.276259 1.383060 4 6 0 -0.960438 -1.016253 0.376204 5 1 0 -0.448082 -1.194545 -0.560817 6 1 0 -1.451044 -1.911233 0.738150 7 1 0 -0.582795 -0.335916 2.401894 8 1 0 1.350744 0.944088 2.001883 9 6 0 2.446380 1.775608 -0.235951 10 7 0 3.232036 2.624168 -0.331180 11 1 0 0.956549 0.545212 -1.030868 12 1 0 2.406061 -0.470586 -0.235503 13 6 0 3.180356 -1.617026 -0.344880 14 7 0 3.855776 -2.554869 -0.433016 15 35 0 -2.661266 0.051771 -0.316679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4375632 0.4107275 0.3486298 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 534.2296111175 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 1.557203 0.671404 -0.131214 2 C 2 1.9255 1.100 0.876997 0.483508 1.139178 3 C 3 1.9255 1.100 -0.217463 -0.276259 1.383060 4 C 4 1.9255 1.100 -0.960438 -1.016253 0.376204 5 H 5 1.4430 1.100 -0.448082 -1.194545 -0.560817 6 H 6 1.4430 1.100 -1.451044 -1.911233 0.738150 7 H 7 1.4430 1.100 -0.582795 -0.335916 2.401894 8 H 8 1.4430 1.100 1.350744 0.944088 2.001883 9 C 9 1.9255 1.100 2.446380 1.775608 -0.235951 10 N 10 1.8300 1.100 3.232036 2.624168 -0.331180 11 H 11 1.4430 1.100 0.956549 0.545212 -1.030868 12 H 12 1.4430 1.100 2.406061 -0.470586 -0.235503 13 C 13 1.9255 1.100 3.180356 -1.617026 -0.344880 14 N 14 1.8300 1.100 3.855776 -2.554869 -0.433016 15 Br 15 2.0945 1.100 -2.661266 0.051771 -0.316679 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 7.14D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001230 -0.000056 0.000686 Ang= 0.16 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= 8336667. Iteration 1 A*A^-1 deviation from unit magnitude is 2.55D-15 for 1289. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 862 616. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1265 1053. Error on total polarization charges = 0.02630 SCF Done: E(RB3LYP) = -2916.06709787 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0015 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 -0.000029793 -0.000053802 -0.000101907 2 6 -0.000009085 0.000035604 -0.000005902 3 6 -0.000006261 -0.000118539 -0.000000975 4 6 -0.000002764 0.000061719 -0.000006385 5 1 0.000005527 0.000035915 0.000015804 6 1 0.000031161 -0.000033054 0.000019094 7 1 -0.000003941 0.000095587 -0.000002800 8 1 -0.000002099 -0.000056830 -0.000005044 9 6 -0.000082144 0.000055746 0.000117195 10 7 0.000061743 -0.000030777 -0.000086906 11 1 0.000001534 0.000004507 -0.000004050 12 1 0.000009789 0.000006948 -0.000055689 13 6 0.000063598 0.000050626 0.000342048 14 7 -0.000040696 -0.000049485 -0.000199065 15 35 0.000003431 -0.000004164 -0.000025419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342048 RMS 0.000075589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000351084 RMS 0.000074431 Search for a saddle point. Step number 31 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04279 0.00392 0.00451 0.00734 0.01743 Eigenvalues --- 0.02042 0.02711 0.05702 0.06444 0.07464 Eigenvalues --- 0.07584 0.09950 0.13994 0.14935 0.15480 Eigenvalues --- 0.15911 0.15938 0.15991 0.15997 0.18714 Eigenvalues --- 0.21723 0.21935 0.22045 0.22768 0.23498 Eigenvalues --- 0.25070 0.35060 0.35239 0.35593 0.35668 Eigenvalues --- 0.35707 0.37043 0.37607 0.41390 0.44874 Eigenvalues --- 0.53579 1.04998 1.28109 5.46156 Eigenvectors required to have negative eigenvalues: R13 R4 R11 D4 D3 1 -0.68020 0.64536 0.14225 -0.12317 -0.11643 A6 A21 R1 D1 D2 1 -0.10067 -0.08870 -0.08847 0.08641 0.07967 RFO step: Lambda0=2.192693176D-09 Lambda=-2.78020680D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00493839 RMS(Int)= 0.00002649 Iteration 2 RMS(Cart)= 0.00003008 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74621 -0.00001 0.00000 0.00003 0.00003 2.74624 R2 2.68639 -0.00000 0.00000 -0.00008 -0.00008 2.68630 R3 2.05805 -0.00000 0.00000 -0.00001 -0.00001 2.05804 R4 2.69614 -0.00001 0.00000 0.00037 0.00037 2.69651 R5 2.55956 0.00002 0.00000 -0.00003 -0.00003 2.55954 R6 2.05349 -0.00000 0.00000 0.00001 0.00001 2.05350 R7 2.74717 0.00003 0.00000 0.00012 0.00012 2.74729 R8 2.04846 -0.00000 0.00000 0.00001 0.00001 2.04847 R9 2.04606 -0.00000 0.00000 0.00000 0.00000 2.04607 R10 2.04640 0.00002 0.00000 0.00003 0.00003 2.04643 R11 4.01476 0.00001 0.00000 -0.00080 -0.00080 4.01395 R12 2.19272 -0.00000 0.00000 0.00003 0.00003 2.19274 R13 2.62245 -0.00003 0.00000 -0.00047 -0.00047 2.62198 R14 2.19038 -0.00001 0.00000 -0.00002 -0.00002 2.19035 A1 2.04610 0.00007 0.00000 0.00010 0.00010 2.04620 A2 2.03645 -0.00002 0.00000 0.00008 0.00008 2.03653 A3 1.81202 -0.00002 0.00000 -0.00060 -0.00060 1.81142 A4 1.95424 -0.00003 0.00000 0.00002 0.00002 1.95426 A5 1.81749 0.00002 0.00000 0.00034 0.00034 1.81783 A6 1.74671 -0.00003 0.00000 -0.00000 -0.00000 1.74671 A7 2.22452 -0.00004 0.00000 0.00014 0.00014 2.22466 A8 2.02101 0.00002 0.00000 -0.00009 -0.00009 2.02092 A9 2.03430 0.00002 0.00000 -0.00008 -0.00008 2.03422 A10 2.18193 -0.00001 0.00000 0.00002 0.00002 2.18195 A11 2.06285 0.00000 0.00000 0.00002 0.00002 2.06286 A12 2.03835 0.00001 0.00000 -0.00003 -0.00003 2.03832 A13 2.02792 -0.00001 0.00000 -0.00018 -0.00018 2.02774 A14 2.00506 0.00003 0.00000 0.00007 0.00007 2.00513 A15 1.95966 0.00000 0.00000 -0.00017 -0.00017 1.95949 A16 1.94717 -0.00001 0.00000 -0.00016 -0.00016 1.94701 A17 1.75114 -0.00001 0.00000 0.00041 0.00041 1.75155 A18 1.73329 -0.00001 0.00000 0.00011 0.00011 1.73341 A19 3.07233 0.00001 0.00000 -0.00009 -0.00009 3.07224 A20 3.09887 0.00007 0.00000 -0.00143 -0.00143 3.09744 A21 3.17028 0.00035 0.00000 -0.00156 -0.00156 3.16873 A22 3.13960 -0.00019 0.00000 0.00024 0.00024 3.13985 A23 3.12557 -0.00014 0.00000 -0.00286 -0.00286 3.12271 A24 3.15251 -0.00028 0.00000 -0.01388 -0.01388 3.13863 D1 2.85030 0.00001 0.00000 0.00070 0.00070 2.85101 D2 -0.38300 0.00002 0.00000 0.00045 0.00045 -0.38255 D3 0.46191 -0.00000 0.00000 0.00043 0.00043 0.46234 D4 -2.77139 0.00001 0.00000 0.00018 0.00018 -2.77121 D5 -1.44025 0.00006 0.00000 0.00077 0.00077 -1.43948 D6 1.60964 0.00007 0.00000 0.00052 0.00052 1.61015 D7 -0.04852 0.00003 0.00000 0.00028 0.00028 -0.04825 D8 3.10529 -0.00001 0.00000 -0.00056 -0.00056 3.10473 D9 -3.09780 0.00002 0.00000 0.00053 0.00053 -3.09728 D10 0.05601 -0.00001 0.00000 -0.00031 -0.00031 0.05570 D11 0.31354 0.00001 0.00000 -0.00458 -0.00458 0.30896 D12 2.63160 0.00002 0.00000 -0.00495 -0.00495 2.62665 D13 -1.68802 0.00003 0.00000 -0.00487 -0.00487 -1.69288 D14 -2.84012 0.00005 0.00000 -0.00375 -0.00375 -2.84387 D15 -0.52206 0.00006 0.00000 -0.00412 -0.00412 -0.52618 D16 1.44151 0.00006 0.00000 -0.00404 -0.00404 1.43747 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.022096 0.001800 NO RMS Displacement 0.004939 0.001200 NO Predicted change in Energy=-1.389007D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033229 -0.008533 0.003693 2 6 0 -0.020273 -0.029532 1.456730 3 6 0 1.061737 -0.013089 2.271294 4 6 0 2.444344 -0.027644 1.822150 5 1 0 2.613363 0.242716 0.787430 6 1 0 3.143341 0.470129 2.482719 7 1 0 0.896181 0.002065 3.342471 8 1 0 -0.992329 0.027755 1.939080 9 6 0 -1.239970 -0.393020 -0.641824 10 7 0 -2.230230 -0.631876 -1.197475 11 1 0 0.844379 -0.412341 -0.499116 12 1 0 0.109077 1.374435 -0.317689 13 6 0 0.310663 2.715579 -0.610657 14 7 0 0.456376 3.834127 -0.877297 15 35 0 3.278499 -1.980926 1.847612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453246 0.000000 3 C 2.518131 1.354448 0.000000 4 C 3.073356 2.491560 1.453804 0.000000 5 H 2.771609 2.730955 2.162136 1.082731 0.000000 6 H 4.057744 3.363148 2.147388 1.082925 1.790698 7 H 3.465740 2.096881 1.084001 2.170039 3.087857 8 H 2.160303 1.086663 2.081158 3.439107 3.791242 9 C 1.421530 2.454326 3.732085 4.447341 4.158738 10 N 2.580343 3.505928 4.822064 5.597755 5.307084 11 H 1.089070 2.172440 2.807458 2.845374 2.283332 12 H 1.426933 2.266366 3.087979 3.463843 2.962013 13 C 2.813623 3.452425 4.039230 4.242218 3.656791 14 N 3.972644 4.539024 5.008109 5.113933 4.508008 15 Br 4.272928 3.852612 2.994315 2.124093 2.551662 6 7 8 9 10 6 H 0.000000 7 H 2.451119 0.000000 8 H 4.194640 2.353006 0.000000 9 C 5.451717 4.538044 2.626679 0.000000 10 N 6.605566 5.548643 3.435911 1.160351 0.000000 11 H 3.867211 3.864222 3.084149 2.089318 3.160557 12 H 4.226915 3.987444 2.849499 2.246973 3.204943 13 C 4.757635 4.830447 3.927256 3.474021 4.243341 14 N 5.461316 5.717043 4.951686 4.560901 5.221642 15 Br 2.535606 3.441263 4.720502 5.397713 6.437281 11 12 13 14 15 11 H 0.000000 12 H 1.940657 0.000000 13 C 3.175087 1.387492 0.000000 14 N 4.280895 2.546344 1.159086 0.000000 15 Br 3.727269 5.098255 6.075220 7.014581 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.561122 0.671797 -0.131886 2 6 0 0.877997 0.489847 1.137822 3 6 0 -0.217768 -0.267702 1.382670 4 6 0 -0.959362 -1.011427 0.377456 5 1 0 -0.446629 -1.190498 -0.559211 6 1 0 -1.447736 -1.906910 0.741226 7 1 0 -0.584928 -0.323118 2.401091 8 1 0 1.350581 0.953310 1.999624 9 6 0 2.452356 1.774046 -0.239109 10 7 0 3.239705 2.620847 -0.336189 11 1 0 0.962237 0.542953 -1.032335 12 1 0 2.408048 -0.472469 -0.229403 13 6 0 3.177708 -1.622041 -0.335438 14 7 0 3.844991 -2.564679 -0.433659 15 35 0 -2.662479 0.051327 -0.316604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4358506 0.4106322 0.3484338 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 534.1607331923 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 1.561122 0.671797 -0.131886 2 C 2 1.9255 1.100 0.877997 0.489847 1.137822 3 C 3 1.9255 1.100 -0.217768 -0.267702 1.382670 4 C 4 1.9255 1.100 -0.959362 -1.011427 0.377456 5 H 5 1.4430 1.100 -0.446629 -1.190498 -0.559211 6 H 6 1.4430 1.100 -1.447736 -1.906910 0.741226 7 H 7 1.4430 1.100 -0.584928 -0.323118 2.401091 8 H 8 1.4430 1.100 1.350581 0.953310 1.999624 9 C 9 1.9255 1.100 2.452356 1.774046 -0.239109 10 N 10 1.8300 1.100 3.239705 2.620847 -0.336189 11 H 11 1.4430 1.100 0.962237 0.542953 -1.032335 12 H 12 1.4430 1.100 2.408048 -0.472469 -0.229403 13 C 13 1.9255 1.100 3.177708 -1.622041 -0.335438 14 N 14 1.8300 1.100 3.844991 -2.564679 -0.433659 15 Br 15 2.0945 1.100 -2.662479 0.051327 -0.316604 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 7.13D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.001260 -0.000031 0.000609 Ang= 0.16 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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= 8316675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 1.33D-15 for 980 659. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 991 623. Error on total polarization charges = 0.02632 SCF Done: E(RB3LYP) = -2916.06710060 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0015 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 -0.000020866 -0.000062120 -0.000104553 2 6 -0.000013188 0.000002691 -0.000009634 3 6 -0.000004086 -0.000076195 0.000002232 4 6 -0.000009353 0.000057218 -0.000013705 5 1 0.000005474 0.000046290 0.000017467 6 1 0.000028593 -0.000049606 0.000032280 7 1 -0.000004744 0.000105664 -0.000003781 8 1 -0.000000569 -0.000057729 -0.000002862 9 6 -0.000083280 0.000057941 0.000107989 10 7 0.000061180 -0.000030808 -0.000080666 11 1 0.000002111 0.000000976 -0.000003640 12 1 -0.000007495 0.000031299 -0.000016810 13 6 0.000103374 0.000010235 0.000284119 14 7 -0.000063683 -0.000025249 -0.000174221 15 35 0.000006532 -0.000010607 -0.000034215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284119 RMS 0.000068084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000350446 RMS 0.000071260 Search for a saddle point. Step number 32 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04273 0.00393 0.00485 0.00571 0.01769 Eigenvalues --- 0.02044 0.02710 0.05657 0.06436 0.07462 Eigenvalues --- 0.07574 0.09921 0.13900 0.14750 0.15076 Eigenvalues --- 0.15909 0.15937 0.15991 0.15997 0.17292 Eigenvalues --- 0.21637 0.21922 0.22035 0.22354 0.23472 Eigenvalues --- 0.25054 0.35060 0.35239 0.35593 0.35667 Eigenvalues --- 0.35699 0.37017 0.37594 0.41390 0.44773 Eigenvalues --- 0.53568 1.04986 1.28109 5.45704 Eigenvectors required to have negative eigenvalues: R13 R4 R11 D4 D3 1 -0.67828 0.64522 0.14241 -0.12365 -0.11674 A21 A6 R1 D1 D2 1 -0.10685 -0.09934 -0.08840 0.08523 0.07832 RFO step: Lambda0=8.572428739D-10 Lambda=-2.90596696D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00493219 RMS(Int)= 0.00004161 Iteration 2 RMS(Cart)= 0.00004645 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74624 -0.00001 0.00000 0.00000 0.00000 2.74624 R2 2.68630 0.00000 0.00000 -0.00006 -0.00006 2.68625 R3 2.05804 0.00000 0.00000 -0.00002 -0.00002 2.05802 R4 2.69651 -0.00000 0.00000 0.00022 0.00022 2.69674 R5 2.55954 0.00002 0.00000 -0.00003 -0.00003 2.55951 R6 2.05350 -0.00000 0.00000 0.00000 0.00000 2.05350 R7 2.74729 0.00003 0.00000 0.00011 0.00011 2.74740 R8 2.04847 -0.00000 0.00000 0.00000 0.00000 2.04847 R9 2.04607 -0.00000 0.00000 0.00001 0.00001 2.04607 R10 2.04643 0.00001 0.00000 0.00002 0.00002 2.04645 R11 4.01395 0.00001 0.00000 -0.00066 -0.00066 4.01330 R12 2.19274 -0.00001 0.00000 0.00002 0.00002 2.19276 R13 2.62198 -0.00003 0.00000 -0.00033 -0.00033 2.62165 R14 2.19035 0.00001 0.00000 0.00002 0.00002 2.19037 A1 2.04620 0.00006 0.00000 0.00007 0.00007 2.04627 A2 2.03653 -0.00002 0.00000 0.00003 0.00003 2.03656 A3 1.81142 -0.00002 0.00000 -0.00070 -0.00070 1.81072 A4 1.95426 -0.00002 0.00000 0.00004 0.00004 1.95430 A5 1.81783 0.00002 0.00000 0.00025 0.00025 1.81808 A6 1.74671 -0.00002 0.00000 0.00030 0.00030 1.74701 A7 2.22466 -0.00005 0.00000 0.00004 0.00004 2.22471 A8 2.02092 0.00003 0.00000 -0.00004 -0.00004 2.02089 A9 2.03422 0.00002 0.00000 -0.00002 -0.00002 2.03420 A10 2.18195 -0.00001 0.00000 -0.00001 -0.00001 2.18194 A11 2.06286 0.00000 0.00000 0.00003 0.00003 2.06289 A12 2.03832 0.00001 0.00000 -0.00001 -0.00001 2.03831 A13 2.02774 -0.00001 0.00000 -0.00014 -0.00014 2.02760 A14 2.00513 0.00003 0.00000 -0.00005 -0.00005 2.00508 A15 1.95949 0.00001 0.00000 -0.00002 -0.00002 1.95947 A16 1.94701 -0.00001 0.00000 -0.00013 -0.00013 1.94688 A17 1.75155 -0.00001 0.00000 0.00030 0.00030 1.75186 A18 1.73341 -0.00001 0.00000 0.00014 0.00014 1.73355 A19 3.07224 0.00001 0.00000 -0.00006 -0.00006 3.07218 A20 3.09744 0.00009 0.00000 -0.00130 -0.00130 3.09614 A21 3.16873 0.00035 0.00000 -0.00157 -0.00157 3.16715 A22 3.13985 -0.00018 0.00000 0.00055 0.00055 3.14039 A23 3.12271 -0.00016 0.00000 -0.00396 -0.00396 3.11875 A24 3.13863 -0.00021 0.00000 -0.01798 -0.01798 3.12066 D1 2.85101 0.00001 0.00000 -0.00026 -0.00026 2.85074 D2 -0.38255 0.00002 0.00000 -0.00049 -0.00049 -0.38303 D3 0.46234 0.00000 0.00000 -0.00046 -0.00046 0.46188 D4 -2.77121 0.00001 0.00000 -0.00068 -0.00068 -2.77189 D5 -1.43948 0.00005 0.00000 -0.00039 -0.00039 -1.43987 D6 1.61015 0.00006 0.00000 -0.00062 -0.00062 1.60954 D7 -0.04825 0.00003 0.00000 0.00012 0.00012 -0.04812 D8 3.10473 0.00000 0.00000 -0.00036 -0.00036 3.10436 D9 -3.09728 0.00002 0.00000 0.00035 0.00035 -3.09693 D10 0.05570 -0.00001 0.00000 -0.00014 -0.00014 0.05556 D11 0.30896 0.00003 0.00000 -0.00210 -0.00210 0.30686 D12 2.62665 0.00004 0.00000 -0.00251 -0.00251 2.62414 D13 -1.69288 0.00005 0.00000 -0.00238 -0.00238 -1.69527 D14 -2.84387 0.00006 0.00000 -0.00161 -0.00161 -2.84549 D15 -0.52618 0.00007 0.00000 -0.00203 -0.00203 -0.52821 D16 1.43747 0.00007 0.00000 -0.00190 -0.00190 1.43557 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.022723 0.001800 NO RMS Displacement 0.004932 0.001200 NO Predicted change in Energy=-1.452554D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034608 -0.007856 0.004138 2 6 0 -0.021038 -0.031508 1.457128 3 6 0 1.061225 -0.015008 2.271327 4 6 0 2.443741 -0.026603 1.821624 5 1 0 2.611622 0.244087 0.786801 6 1 0 3.141821 0.473082 2.481736 7 1 0 0.896063 -0.001716 3.342591 8 1 0 -0.992987 0.023714 1.939939 9 6 0 -1.240881 -0.393184 -0.641688 10 7 0 -2.230953 -0.632614 -1.197443 11 1 0 0.843545 -0.409061 -0.499781 12 1 0 0.105085 1.376296 -0.313800 13 6 0 0.308777 2.717057 -0.606250 14 7 0 0.468401 3.830853 -0.884606 15 35 0 3.282117 -1.977694 1.847406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453247 0.000000 3 C 2.518144 1.354432 0.000000 4 C 3.073405 2.491589 1.453863 0.000000 5 H 2.771023 2.730603 2.162100 1.082735 0.000000 6 H 4.057031 3.362754 2.147413 1.082936 1.790629 7 H 3.465755 2.096886 1.084002 2.170084 3.087980 8 H 2.160281 1.086665 2.081131 3.439132 3.790976 9 C 1.421500 2.454354 3.732073 4.447328 4.157941 10 N 2.580320 3.505967 4.822058 5.597748 5.306257 11 H 1.089060 2.172452 2.807437 2.845316 2.282103 12 H 1.427052 2.265834 3.087525 3.463736 2.962422 13 C 2.813474 3.452668 4.038664 4.240320 3.655033 14 N 3.972225 4.543248 5.010190 5.109366 4.500210 15 Br 4.275343 3.853672 2.994028 2.123746 2.551619 6 7 8 9 10 6 H 0.000000 7 H 2.451517 0.000000 8 H 4.194296 2.352996 0.000000 9 C 5.451080 4.538089 2.626795 0.000000 10 N 6.604970 5.548709 3.436058 1.160359 0.000000 11 H 3.866484 3.864261 3.084214 2.089311 3.160577 12 H 4.225231 3.986697 2.848610 2.247264 3.205249 13 C 4.753654 4.830111 3.928328 3.475096 4.245001 14 N 5.454728 5.721947 4.960647 4.563238 5.225602 15 Br 2.535422 3.439959 4.721304 5.400349 6.440054 11 12 13 14 15 11 H 0.000000 12 H 1.940982 0.000000 13 C 3.173315 1.387320 0.000000 14 N 4.273839 2.546108 1.159096 0.000000 15 Br 3.730487 5.100352 6.074691 7.008574 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.563614 0.671524 -0.131432 2 6 0 0.878148 0.495516 1.137852 3 6 0 -0.218528 -0.260228 1.384108 4 6 0 -0.958824 -1.007973 0.380836 5 1 0 -0.445144 -1.189717 -0.554802 6 1 0 -1.446388 -1.902833 0.747247 7 1 0 -0.587294 -0.311263 2.402178 8 1 0 1.349672 0.962228 1.998482 9 6 0 2.455513 1.772860 -0.242064 10 7 0 3.243471 2.618826 -0.341540 11 1 0 0.966355 0.538747 -1.032377 12 1 0 2.410081 -0.473850 -0.221381 13 6 0 3.176506 -1.625613 -0.324774 14 7 0 3.835849 -2.572201 -0.437652 15 35 0 -2.662317 0.050680 -0.317490 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4336056 0.4107528 0.3484620 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 534.1398927127 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 1.563614 0.671524 -0.131432 2 C 2 1.9255 1.100 0.878148 0.495516 1.137852 3 C 3 1.9255 1.100 -0.218528 -0.260228 1.384108 4 C 4 1.9255 1.100 -0.958824 -1.007973 0.380836 5 H 5 1.4430 1.100 -0.445144 -1.189717 -0.554802 6 H 6 1.4430 1.100 -1.446388 -1.902833 0.747247 7 H 7 1.4430 1.100 -0.587294 -0.311263 2.402178 8 H 8 1.4430 1.100 1.349672 0.962228 1.998482 9 C 9 1.9255 1.100 2.455513 1.772860 -0.242064 10 N 10 1.8300 1.100 3.243471 2.618826 -0.341540 11 H 11 1.4430 1.100 0.966355 0.538747 -1.032377 12 H 12 1.4430 1.100 2.410081 -0.473850 -0.221381 13 C 13 1.9255 1.100 3.176506 -1.625613 -0.324774 14 N 14 1.8300 1.100 3.835849 -2.572201 -0.437652 15 Br 15 2.0945 1.100 -2.662317 0.050680 -0.317490 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 7.13D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.001114 0.000005 0.000404 Ang= 0.14 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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= 8346672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1114. Iteration 1 A*A^-1 deviation from orthogonality is 1.49D-15 for 832 5. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1114. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1030 289. Error on total polarization charges = 0.02634 SCF Done: E(RB3LYP) = -2916.06710350 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0015 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 -0.000013717 -0.000068244 -0.000110843 2 6 -0.000016878 -0.000014178 -0.000009062 3 6 -0.000002286 -0.000052301 0.000002045 4 6 -0.000012801 0.000068005 -0.000013474 5 1 0.000006687 0.000045900 0.000019484 6 1 0.000030310 -0.000058945 0.000038639 7 1 -0.000005304 0.000109646 -0.000003525 8 1 -0.000001387 -0.000065975 -0.000002928 9 6 -0.000090518 0.000069904 0.000106873 10 7 0.000061863 -0.000032696 -0.000079129 11 1 -0.000000776 -0.000004930 -0.000003995 12 1 -0.000022688 0.000048593 0.000024640 13 6 0.000144676 0.000006198 0.000207009 14 7 -0.000084429 -0.000036243 -0.000136632 15 35 0.000007248 -0.000014734 -0.000039102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207009 RMS 0.000063626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334201 RMS 0.000069080 Search for a saddle point. Step number 33 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04250 0.00285 0.00471 0.00558 0.01786 Eigenvalues --- 0.02045 0.02709 0.05584 0.06421 0.07459 Eigenvalues --- 0.07560 0.09840 0.12456 0.14152 0.14969 Eigenvalues --- 0.15907 0.15937 0.15991 0.15997 0.16471 Eigenvalues --- 0.21517 0.21909 0.22022 0.22201 0.23455 Eigenvalues --- 0.25044 0.35060 0.35239 0.35593 0.35666 Eigenvalues --- 0.35692 0.36992 0.37582 0.41390 0.44635 Eigenvalues --- 0.53553 1.05033 1.28108 5.45127 Eigenvectors required to have negative eigenvalues: R13 R4 R11 A21 D4 1 -0.67540 0.64485 0.14200 -0.12920 -0.12650 D3 A6 R1 D1 D2 1 -0.11864 -0.09753 -0.08824 0.08204 0.07417 RFO step: Lambda0=1.137963994D-09 Lambda=-3.70662018D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00818747 RMS(Int)= 0.00009739 Iteration 2 RMS(Cart)= 0.00010644 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74624 -0.00001 0.00000 -0.00001 -0.00001 2.74622 R2 2.68625 0.00000 0.00000 -0.00004 -0.00004 2.68620 R3 2.05802 0.00000 0.00000 -0.00003 -0.00003 2.05800 R4 2.69674 -0.00000 0.00000 0.00005 0.00005 2.69679 R5 2.55951 0.00002 0.00000 -0.00000 -0.00000 2.55950 R6 2.05350 -0.00000 0.00000 -0.00001 -0.00001 2.05349 R7 2.74740 0.00003 0.00000 0.00011 0.00011 2.74751 R8 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R9 2.04607 -0.00000 0.00000 0.00000 0.00000 2.04607 R10 2.04645 0.00001 0.00000 0.00001 0.00001 2.04646 R11 4.01330 0.00002 0.00000 -0.00046 -0.00046 4.01284 R12 2.19276 -0.00001 0.00000 0.00001 0.00001 2.19277 R13 2.62165 -0.00004 0.00000 -0.00027 -0.00027 2.62139 R14 2.19037 -0.00001 0.00000 0.00002 0.00002 2.19040 A1 2.04627 0.00006 0.00000 0.00008 0.00008 2.04634 A2 2.03656 -0.00002 0.00000 -0.00007 -0.00007 2.03649 A3 1.81072 -0.00001 0.00000 -0.00091 -0.00091 1.80981 A4 1.95430 -0.00002 0.00000 0.00006 0.00006 1.95436 A5 1.81808 0.00002 0.00000 0.00055 0.00055 1.81863 A6 1.74701 -0.00003 0.00000 0.00031 0.00031 1.74732 A7 2.22471 -0.00004 0.00000 -0.00016 -0.00016 2.22455 A8 2.02089 0.00003 0.00000 0.00007 0.00007 2.02096 A9 2.03420 0.00002 0.00000 0.00006 0.00006 2.03426 A10 2.18194 -0.00001 0.00000 -0.00004 -0.00004 2.18190 A11 2.06289 0.00000 0.00000 0.00004 0.00004 2.06294 A12 2.03831 0.00001 0.00000 0.00000 0.00000 2.03831 A13 2.02760 -0.00001 0.00000 -0.00011 -0.00011 2.02749 A14 2.00508 0.00003 0.00000 -0.00012 -0.00012 2.00495 A15 1.95947 0.00001 0.00000 0.00016 0.00016 1.95963 A16 1.94688 -0.00000 0.00000 -0.00012 -0.00012 1.94676 A17 1.75186 -0.00002 0.00000 0.00013 0.00013 1.75199 A18 1.73355 -0.00002 0.00000 0.00016 0.00016 1.73371 A19 3.07218 0.00002 0.00000 -0.00001 -0.00001 3.07217 A20 3.09614 0.00010 0.00000 -0.00204 -0.00204 3.09410 A21 3.16715 0.00033 0.00000 -0.00294 -0.00294 3.16421 A22 3.14039 -0.00018 0.00000 0.00116 0.00116 3.14155 A23 3.11875 -0.00018 0.00000 -0.00621 -0.00621 3.11255 A24 3.12066 -0.00014 0.00000 -0.02640 -0.02640 3.09426 D1 2.85074 0.00002 0.00000 0.00036 0.00036 2.85110 D2 -0.38303 0.00003 0.00000 0.00005 0.00005 -0.38299 D3 0.46188 0.00001 0.00000 0.00024 0.00024 0.46212 D4 -2.77189 0.00002 0.00000 -0.00007 -0.00007 -2.77197 D5 -1.43987 0.00006 0.00000 0.00046 0.00046 -1.43941 D6 1.60954 0.00007 0.00000 0.00015 0.00015 1.60968 D7 -0.04812 0.00003 0.00000 0.00029 0.00029 -0.04783 D8 3.10436 0.00001 0.00000 0.00000 0.00000 3.10437 D9 -3.09693 0.00002 0.00000 0.00061 0.00061 -3.09632 D10 0.05556 -0.00000 0.00000 0.00032 0.00032 0.05588 D11 0.30686 0.00004 0.00000 0.00062 0.00062 0.30748 D12 2.62414 0.00005 0.00000 0.00019 0.00019 2.62433 D13 -1.69527 0.00006 0.00000 0.00041 0.00041 -1.69485 D14 -2.84549 0.00006 0.00000 0.00091 0.00091 -2.84458 D15 -0.52821 0.00007 0.00000 0.00047 0.00047 -0.52774 D16 1.43557 0.00008 0.00000 0.00070 0.00070 1.43627 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.038472 0.001800 NO RMS Displacement 0.008191 0.001200 NO Predicted change in Energy=-1.852739D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036807 -0.007356 0.005268 2 6 0 -0.022627 -0.034639 1.458182 3 6 0 1.060023 -0.017225 2.271848 4 6 0 2.442361 -0.023551 1.821304 5 1 0 2.608796 0.251071 0.787284 6 1 0 3.139298 0.476221 2.482566 7 1 0 0.895445 -0.007089 3.343234 8 1 0 -0.994485 0.017003 1.941564 9 6 0 -1.242342 -0.393900 -0.641159 10 7 0 -2.232218 -0.634168 -1.196911 11 1 0 0.842172 -0.405104 -0.499917 12 1 0 0.099657 1.378219 -0.307969 13 6 0 0.307525 2.718212 -0.600331 14 7 0 0.488759 3.824173 -0.896191 15 35 0 3.286374 -1.972021 1.840350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453239 0.000000 3 C 2.518038 1.354432 0.000000 4 C 3.073195 2.491615 1.453922 0.000000 5 H 2.770839 2.730590 2.162085 1.082735 0.000000 6 H 4.056907 3.362753 2.147388 1.082941 1.790560 7 H 3.465704 2.096910 1.084000 2.170136 3.087896 8 H 2.160320 1.086661 2.081168 3.439189 3.790882 9 C 1.421478 2.454386 3.732074 4.447238 4.157848 10 N 2.580302 3.505888 4.822008 5.597693 5.306231 11 H 1.089046 2.172389 2.807239 2.845040 2.282194 12 H 1.427080 2.265041 3.086263 3.462229 2.960713 13 C 2.813190 3.453211 4.037113 4.235459 3.648028 14 N 3.971079 4.549178 5.011901 5.099640 4.482823 15 Br 4.274456 3.853439 2.994005 2.123501 2.551509 6 7 8 9 10 6 H 0.000000 7 H 2.451370 0.000000 8 H 4.194249 2.353103 0.000000 9 C 5.451012 4.538187 2.626925 0.000000 10 N 6.604899 5.548731 3.435991 1.160364 0.000000 11 H 3.866358 3.864073 3.084204 2.089324 3.160719 12 H 4.223754 3.985428 2.847886 2.247750 3.205863 13 C 4.748654 4.829557 3.931029 3.476923 4.247900 14 N 5.445193 5.728585 4.974677 4.566606 5.231726 15 Br 2.535343 3.440373 4.721464 5.399781 6.439695 11 12 13 14 15 11 H 0.000000 12 H 1.941241 0.000000 13 C 3.170337 1.387179 0.000000 14 N 4.262479 2.545604 1.159107 0.000000 15 Br 3.729102 5.098486 6.068670 6.993653 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.565428 0.671165 -0.129758 2 6 0 0.877838 0.504333 1.139609 3 6 0 -0.219544 -0.249297 1.389171 4 6 0 -0.958154 -1.003989 0.389779 5 1 0 -0.442404 -1.193013 -0.543274 6 1 0 -1.446811 -1.895949 0.761775 7 1 0 -0.590141 -0.293180 2.406908 8 1 0 1.348257 0.976601 1.997806 9 6 0 2.458295 1.771043 -0.246612 10 7 0 3.247086 2.615730 -0.350329 11 1 0 0.969468 0.532523 -1.030664 12 1 0 2.410685 -0.475895 -0.209444 13 6 0 3.171690 -1.631311 -0.310196 14 7 0 3.818076 -2.583871 -0.445644 15 35 0 -2.659386 0.050121 -0.320093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4286273 0.4115569 0.3490046 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 534.2189325587 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 1.565428 0.671165 -0.129758 2 C 2 1.9255 1.100 0.877838 0.504333 1.139609 3 C 3 1.9255 1.100 -0.219544 -0.249297 1.389171 4 C 4 1.9255 1.100 -0.958154 -1.003989 0.389779 5 H 5 1.4430 1.100 -0.442404 -1.193013 -0.543274 6 H 6 1.4430 1.100 -1.446811 -1.895949 0.761775 7 H 7 1.4430 1.100 -0.590141 -0.293180 2.406908 8 H 8 1.4430 1.100 1.348257 0.976601 1.997806 9 C 9 1.9255 1.100 2.458295 1.771043 -0.246612 10 N 10 1.8300 1.100 3.247086 2.615730 -0.350329 11 H 11 1.4430 1.100 0.969468 0.532523 -1.030664 12 H 12 1.4430 1.100 2.410685 -0.475895 -0.209444 13 C 13 1.9255 1.100 3.171690 -1.631311 -0.310196 14 N 14 1.8300 1.100 3.818076 -2.583871 -0.445644 15 Br 15 2.0945 1.100 -2.659386 0.050121 -0.320093 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 7.13D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 0.001673 0.000011 0.000670 Ang= 0.21 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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= 8286732. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 439. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1142 1056. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 386. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1178 477. Error on total polarization charges = 0.02635 SCF Done: E(RB3LYP) = -2916.06710734 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0015 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 0.000007765 -0.000075073 -0.000120893 2 6 -0.000012599 -0.000001413 -0.000004367 3 6 -0.000005513 -0.000041909 -0.000001523 4 6 -0.000017937 0.000084648 -0.000011078 5 1 0.000007297 0.000035079 0.000017083 6 1 0.000028623 -0.000061039 0.000040484 7 1 -0.000006617 0.000106380 -0.000002772 8 1 -0.000001821 -0.000082911 -0.000002221 9 6 -0.000116801 0.000092904 0.000117718 10 7 0.000072224 -0.000036483 -0.000083968 11 1 -0.000004480 -0.000012204 -0.000005314 12 1 -0.000041815 0.000063636 0.000078146 13 6 0.000175184 -0.000024675 0.000117951 14 7 -0.000092063 -0.000026086 -0.000100511 15 35 0.000008555 -0.000020854 -0.000038735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175184 RMS 0.000063981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298028 RMS 0.000069218 Search for a saddle point. Step number 34 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04207 0.00140 0.00446 0.00605 0.01791 Eigenvalues --- 0.02046 0.02710 0.05440 0.06392 0.07454 Eigenvalues --- 0.07534 0.09279 0.10487 0.14095 0.14954 Eigenvalues --- 0.15906 0.15936 0.15991 0.15997 0.16263 Eigenvalues --- 0.21437 0.21900 0.22016 0.22157 0.23440 Eigenvalues --- 0.25038 0.35060 0.35239 0.35593 0.35665 Eigenvalues --- 0.35688 0.36974 0.37574 0.41390 0.44449 Eigenvalues --- 0.53540 1.05153 1.28108 5.44564 Eigenvectors required to have negative eigenvalues: R13 R4 A21 R11 D4 1 -0.67194 0.64410 -0.15004 0.14152 -0.13172 D3 A6 R1 D1 A3 1 -0.12206 -0.09532 -0.08808 0.07702 -0.06849 RFO step: Lambda0=1.449765967D-09 Lambda=-5.61726495D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01885510 RMS(Int)= 0.00036997 Iteration 2 RMS(Cart)= 0.00040025 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74622 -0.00001 0.00000 -0.00002 -0.00002 2.74620 R2 2.68620 0.00001 0.00000 -0.00002 -0.00002 2.68618 R3 2.05800 0.00000 0.00000 -0.00003 -0.00003 2.05797 R4 2.69679 -0.00001 0.00000 -0.00040 -0.00040 2.69639 R5 2.55950 0.00002 0.00000 0.00002 0.00002 2.55952 R6 2.05349 -0.00000 0.00000 -0.00004 -0.00004 2.05346 R7 2.74751 0.00003 0.00000 0.00011 0.00011 2.74762 R8 2.04846 -0.00000 0.00000 -0.00002 -0.00002 2.04845 R9 2.04607 -0.00000 0.00000 -0.00000 -0.00000 2.04607 R10 2.04646 0.00001 0.00000 -0.00001 -0.00001 2.04645 R11 4.01284 0.00002 0.00000 -0.00011 -0.00011 4.01273 R12 2.19277 -0.00001 0.00000 -0.00001 -0.00001 2.19276 R13 2.62139 -0.00004 0.00000 -0.00029 -0.00029 2.62110 R14 2.19040 -0.00001 0.00000 0.00006 0.00006 2.19045 A1 2.04634 0.00006 0.00000 0.00014 0.00014 2.04648 A2 2.03649 -0.00002 0.00000 -0.00026 -0.00026 2.03623 A3 1.80981 0.00000 0.00000 -0.00130 -0.00130 1.80851 A4 1.95436 -0.00002 0.00000 0.00013 0.00013 1.95449 A5 1.81863 0.00000 0.00000 0.00137 0.00137 1.82000 A6 1.74732 -0.00004 0.00000 -0.00002 -0.00002 1.74730 A7 2.22455 -0.00004 0.00000 -0.00065 -0.00065 2.22389 A8 2.02096 0.00003 0.00000 0.00041 0.00041 2.02137 A9 2.03426 0.00002 0.00000 0.00025 0.00025 2.03451 A10 2.18190 -0.00001 0.00000 -0.00018 -0.00018 2.18172 A11 2.06294 0.00000 0.00000 0.00010 0.00010 2.06304 A12 2.03831 0.00001 0.00000 0.00008 0.00008 2.03839 A13 2.02749 -0.00000 0.00000 -0.00008 -0.00008 2.02741 A14 2.00495 0.00002 0.00000 -0.00027 -0.00027 2.00468 A15 1.95963 0.00002 0.00000 0.00052 0.00052 1.96015 A16 1.94676 -0.00000 0.00000 -0.00008 -0.00008 1.94668 A17 1.75199 -0.00003 0.00000 -0.00020 -0.00020 1.75178 A18 1.73371 -0.00002 0.00000 0.00020 0.00020 1.73391 A19 3.07217 0.00002 0.00000 0.00011 0.00011 3.07228 A20 3.09410 0.00011 0.00000 -0.00479 -0.00479 3.08931 A21 3.16421 0.00030 0.00000 -0.00834 -0.00834 3.15587 A22 3.14155 -0.00021 0.00000 0.00263 0.00263 3.14418 A23 3.11255 -0.00024 0.00000 -0.01204 -0.01204 3.10051 A24 3.09426 -0.00007 0.00000 -0.04773 -0.04773 3.04653 D1 2.85110 0.00003 0.00000 0.00352 0.00352 2.85462 D2 -0.38299 0.00005 0.00000 0.00358 0.00358 -0.37941 D3 0.46212 0.00002 0.00000 0.00346 0.00346 0.46558 D4 -2.77197 0.00003 0.00000 0.00352 0.00352 -2.76845 D5 -1.43941 0.00007 0.00000 0.00439 0.00439 -1.43502 D6 1.60968 0.00008 0.00000 0.00445 0.00445 1.61414 D7 -0.04783 0.00003 0.00000 0.00131 0.00131 -0.04652 D8 3.10437 0.00001 0.00000 0.00079 0.00079 3.10515 D9 -3.09632 0.00002 0.00000 0.00124 0.00124 -3.09508 D10 0.05588 -0.00000 0.00000 0.00072 0.00072 0.05660 D11 0.30748 0.00003 0.00000 0.00474 0.00474 0.31222 D12 2.62433 0.00005 0.00000 0.00424 0.00424 2.62857 D13 -1.69485 0.00006 0.00000 0.00468 0.00468 -1.69018 D14 -2.84458 0.00005 0.00000 0.00526 0.00526 -2.83932 D15 -0.52774 0.00007 0.00000 0.00476 0.00476 -0.52298 D16 1.43627 0.00008 0.00000 0.00519 0.00519 1.44146 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.088873 0.001800 NO RMS Displacement 0.018892 0.001200 NO Predicted change in Energy=-2.815682D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042151 -0.007920 0.007955 2 6 0 -0.026892 -0.041898 1.460705 3 6 0 1.056648 -0.020798 2.273113 4 6 0 2.438386 -0.013935 1.820555 5 1 0 2.601503 0.272263 0.789150 6 1 0 3.132884 0.483872 2.485844 7 1 0 0.893484 -0.017530 3.344748 8 1 0 -0.998574 0.000712 1.945277 9 6 0 -1.246722 -0.395482 -0.639629 10 7 0 -2.236663 -0.636273 -1.195026 11 1 0 0.837949 -0.400360 -0.499394 12 1 0 0.090689 1.379612 -0.297096 13 6 0 0.310137 2.717578 -0.589543 14 7 0 0.535789 3.806727 -0.915794 15 35 0 3.295462 -1.956724 1.818255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453227 0.000000 3 C 2.517630 1.354441 0.000000 4 C 3.072233 2.491560 1.453979 0.000000 5 H 2.770861 2.730960 2.162084 1.082734 0.000000 6 H 4.057418 3.363262 2.147255 1.082935 1.790507 7 H 3.465500 2.096975 1.083991 2.170230 3.087457 8 H 2.160564 1.086642 2.081316 3.439254 3.790900 9 C 1.421465 2.454467 3.732287 4.447259 4.158862 10 N 2.580286 3.505606 4.822105 5.597957 5.307564 11 H 1.089031 2.172195 2.806900 2.844800 2.285364 12 H 1.426867 2.263710 3.082239 3.455156 2.951328 13 C 2.812376 3.454246 4.031226 4.218908 3.623633 14 N 3.967224 4.558100 5.009029 5.070004 4.434686 15 Br 4.267866 3.851290 2.994494 2.123444 2.551279 6 7 8 9 10 6 H 0.000000 7 H 2.450313 0.000000 8 H 4.194593 2.353452 0.000000 9 C 5.451862 4.538567 2.626840 0.000000 10 N 6.605722 5.548893 3.435130 1.160357 0.000000 11 H 3.867847 3.863557 3.083844 2.089389 3.161139 12 H 4.219249 3.982401 2.848877 2.248767 3.207279 13 C 4.734485 4.826983 3.939468 3.481015 4.254541 14 N 5.418248 5.736297 5.002574 4.572983 5.244493 15 Br 2.535472 3.443857 4.720851 5.395379 6.436448 11 12 13 14 15 11 H 0.000000 12 H 1.941036 0.000000 13 C 3.163582 1.387025 0.000000 14 N 4.238428 2.543971 1.159139 0.000000 15 Br 3.719292 5.086887 6.046384 6.950409 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.567759 0.671132 -0.126015 2 6 0 0.877619 0.524415 1.144438 3 6 0 -0.220755 -0.224850 1.402677 4 6 0 -0.956259 -0.995406 0.413065 5 1 0 -0.435736 -1.203356 -0.513286 6 1 0 -1.449666 -1.878874 0.798787 7 1 0 -0.594374 -0.252648 2.419866 8 1 0 1.346317 1.009534 1.996362 9 6 0 2.464915 1.765919 -0.256837 10 7 0 3.257100 2.606194 -0.370006 11 1 0 0.972458 0.522137 -1.025685 12 1 0 2.407218 -0.481036 -0.187394 13 6 0 3.153427 -1.646217 -0.284153 14 7 0 3.768792 -2.612485 -0.460942 15 35 0 -2.649934 0.050238 -0.326602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4161957 0.4141761 0.3508359 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 534.5397039182 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 1.567759 0.671132 -0.126015 2 C 2 1.9255 1.100 0.877619 0.524415 1.144438 3 C 3 1.9255 1.100 -0.220755 -0.224850 1.402677 4 C 4 1.9255 1.100 -0.956259 -0.995406 0.413065 5 H 5 1.4430 1.100 -0.435736 -1.203356 -0.513286 6 H 6 1.4430 1.100 -1.449666 -1.878874 0.798787 7 H 7 1.4430 1.100 -0.594374 -0.252648 2.419866 8 H 8 1.4430 1.100 1.346317 1.009534 1.996362 9 C 9 1.9255 1.100 2.464915 1.765919 -0.256837 10 N 10 1.8300 1.100 3.257100 2.606194 -0.370006 11 H 11 1.4430 1.100 0.972458 0.522137 -1.025685 12 H 12 1.4430 1.100 2.407218 -0.481036 -0.187394 13 C 13 1.9255 1.100 3.153427 -1.646217 -0.284153 14 N 14 1.8300 1.100 3.768792 -2.612485 -0.460942 15 Br 15 2.0945 1.100 -2.649934 0.050238 -0.326602 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 7.09D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999991 0.003782 -0.000026 0.001918 Ang= 0.49 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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= 8386752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 1.43D-15 for 1287 73. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1087 412. Error on total polarization charges = 0.02629 SCF Done: E(RB3LYP) = -2916.06711216 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0015 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 0.000068165 -0.000049380 -0.000162663 2 6 -0.000006656 0.000018177 0.000019387 3 6 -0.000017741 -0.000031630 -0.000008616 4 6 -0.000013854 0.000100147 -0.000008203 5 1 0.000005313 0.000007102 0.000011184 6 1 0.000024603 -0.000053200 0.000034219 7 1 -0.000007888 0.000081367 -0.000002142 8 1 -0.000001165 -0.000087754 -0.000002921 9 6 -0.000187096 0.000132957 0.000152589 10 7 0.000105235 -0.000046126 -0.000100427 11 1 -0.000010855 -0.000021091 -0.000006430 12 1 -0.000076398 0.000041703 0.000175641 13 6 0.000223788 -0.000095722 -0.000013915 14 7 -0.000109925 0.000025947 -0.000060863 15 35 0.000004475 -0.000022494 -0.000026842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223788 RMS 0.000078967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000296819 RMS 0.000077698 Search for a saddle point. Step number 35 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04159 0.00201 0.00413 0.00611 0.01778 Eigenvalues --- 0.02047 0.02711 0.05200 0.06349 0.07423 Eigenvalues --- 0.07485 0.08146 0.10155 0.14084 0.14949 Eigenvalues --- 0.15905 0.15936 0.15991 0.15996 0.16203 Eigenvalues --- 0.21400 0.21895 0.22014 0.22142 0.23430 Eigenvalues --- 0.25035 0.35060 0.35239 0.35593 0.35664 Eigenvalues --- 0.35685 0.36963 0.37570 0.41390 0.44291 Eigenvalues --- 0.53532 1.05256 1.28108 5.44208 Eigenvectors required to have negative eigenvalues: R13 R4 A21 R11 D4 1 0.66880 -0.64346 0.16114 -0.14153 0.13809 D3 A6 R1 D1 A3 1 0.12637 0.09327 0.08801 -0.07124 0.06686 RFO step: Lambda0=4.207792403D-08 Lambda=-2.06577218D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00461486 RMS(Int)= 0.00001130 Iteration 2 RMS(Cart)= 0.00001277 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74620 0.00000 0.00000 -0.00014 -0.00014 2.74606 R2 2.68618 0.00002 0.00000 0.00001 0.00001 2.68619 R3 2.05797 0.00000 0.00000 -0.00003 -0.00003 2.05794 R4 2.69639 -0.00005 0.00000 0.00074 0.00074 2.69713 R5 2.55952 -0.00000 0.00000 0.00003 0.00003 2.55955 R6 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05345 R7 2.74762 0.00003 0.00000 -0.00003 -0.00003 2.74759 R8 2.04845 -0.00000 0.00000 -0.00001 -0.00001 2.04844 R9 2.04607 -0.00001 0.00000 -0.00000 -0.00000 2.04607 R10 2.04645 0.00001 0.00000 -0.00002 -0.00002 2.04643 R11 4.01273 0.00002 0.00000 0.00033 0.00033 4.01306 R12 2.19276 -0.00003 0.00000 -0.00001 -0.00001 2.19274 R13 2.62110 -0.00003 0.00000 -0.00118 -0.00118 2.61991 R14 2.19045 0.00002 0.00000 0.00008 0.00008 2.19053 A1 2.04648 0.00006 0.00000 -0.00000 -0.00000 2.04648 A2 2.03623 -0.00002 0.00000 0.00013 0.00013 2.03635 A3 1.80851 0.00004 0.00000 0.00007 0.00007 1.80858 A4 1.95449 -0.00002 0.00000 0.00011 0.00011 1.95460 A5 1.82000 -0.00003 0.00000 -0.00039 -0.00039 1.81960 A6 1.74730 -0.00004 0.00000 0.00000 0.00000 1.74730 A7 2.22389 -0.00004 0.00000 0.00001 0.00001 2.22390 A8 2.02137 0.00002 0.00000 -0.00004 -0.00004 2.02133 A9 2.03451 0.00002 0.00000 0.00005 0.00005 2.03455 A10 2.18172 -0.00001 0.00000 0.00003 0.00003 2.18175 A11 2.06304 0.00000 0.00000 -0.00004 -0.00004 2.06300 A12 2.03839 0.00001 0.00000 0.00000 0.00000 2.03839 A13 2.02741 -0.00000 0.00000 0.00011 0.00011 2.02753 A14 2.00468 0.00003 0.00000 -0.00009 -0.00009 2.00459 A15 1.96015 0.00001 0.00000 0.00012 0.00012 1.96027 A16 1.94668 0.00000 0.00000 0.00004 0.00004 1.94672 A17 1.75178 -0.00003 0.00000 -0.00021 -0.00021 1.75157 A18 1.73391 -0.00002 0.00000 0.00001 0.00001 1.73392 A19 3.07228 0.00003 0.00000 0.00018 0.00018 3.07246 A20 3.08931 0.00018 0.00000 0.00213 0.00213 3.09143 A21 3.15587 0.00028 0.00000 0.00455 0.00455 3.16042 A22 3.14418 -0.00028 0.00000 0.00017 0.00017 3.14436 A23 3.10051 -0.00030 0.00000 0.00033 0.00033 3.10085 A24 3.04653 0.00005 0.00000 0.00404 0.00404 3.05057 D1 2.85462 0.00004 0.00000 -0.00159 -0.00159 2.85303 D2 -0.37941 0.00006 0.00000 -0.00141 -0.00141 -0.38082 D3 0.46558 0.00002 0.00000 -0.00192 -0.00192 0.46366 D4 -2.76845 0.00004 0.00000 -0.00175 -0.00175 -2.77020 D5 -1.43502 0.00006 0.00000 -0.00202 -0.00202 -1.43704 D6 1.61414 0.00007 0.00000 -0.00185 -0.00185 1.61229 D7 -0.04652 0.00003 0.00000 -0.00037 -0.00037 -0.04689 D8 3.10515 0.00001 0.00000 0.00012 0.00012 3.10527 D9 -3.09508 0.00001 0.00000 -0.00053 -0.00053 -3.09561 D10 0.05660 -0.00001 0.00000 -0.00005 -0.00005 0.05654 D11 0.31222 0.00001 0.00000 0.00352 0.00352 0.31574 D12 2.62857 0.00004 0.00000 0.00360 0.00360 2.63217 D13 -1.69018 0.00004 0.00000 0.00363 0.00363 -1.68654 D14 -2.83932 0.00003 0.00000 0.00304 0.00304 -2.83628 D15 -0.52298 0.00006 0.00000 0.00313 0.00313 -0.51985 D16 1.44146 0.00006 0.00000 0.00316 0.00316 1.44462 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.021124 0.001800 NO RMS Displacement 0.004615 0.001200 NO Predicted change in Energy=-1.011847D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040350 -0.007003 0.008341 2 6 0 -0.025870 -0.040194 1.461044 3 6 0 1.057301 -0.020261 2.274002 4 6 0 2.439281 -0.016146 1.822202 5 1 0 2.603875 0.272152 0.791618 6 1 0 3.134744 0.477991 2.489198 7 1 0 0.893557 -0.016267 3.345542 8 1 0 -0.997758 0.003970 1.945060 9 6 0 -1.244544 -0.395026 -0.639677 10 7 0 -2.234297 -0.636327 -1.195170 11 1 0 0.840126 -0.399303 -0.498431 12 1 0 0.091960 1.380794 -0.297563 13 6 0 0.308174 2.718178 -0.592110 14 7 0 0.524610 3.808704 -0.920141 15 35 0 3.291122 -1.961416 1.815207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453154 0.000000 3 C 2.517584 1.354457 0.000000 4 C 3.072253 2.491582 1.453963 0.000000 5 H 2.771889 2.731528 2.162142 1.082733 0.000000 6 H 4.058458 3.363791 2.147169 1.082924 1.790522 7 H 3.465426 2.096962 1.083987 2.170214 3.087215 8 H 2.160470 1.086641 2.081359 3.439292 3.791320 9 C 1.421469 2.454405 3.732085 4.446905 4.159814 10 N 2.580290 3.505424 4.821753 5.597454 5.308537 11 H 1.089016 2.172200 2.806639 2.844195 2.286020 12 H 1.427258 2.264022 3.083470 3.457566 2.953832 13 C 2.812227 3.454800 4.034208 4.224577 3.628772 14 N 3.967477 4.559286 5.014706 5.080934 4.445296 15 Br 4.264175 3.849539 2.994751 2.123618 2.551248 6 7 8 9 10 6 H 0.000000 7 H 2.449599 0.000000 8 H 4.195039 2.353472 0.000000 9 C 5.452538 4.538381 2.626969 0.000000 10 N 6.606275 5.548514 3.435121 1.160349 0.000000 11 H 3.867925 3.863380 3.084006 2.089453 3.161282 12 H 4.223698 3.983284 2.848243 2.248738 3.207172 13 C 4.743669 4.829592 3.938225 3.479258 4.252123 14 N 5.434155 5.741304 5.000298 4.569454 5.238847 15 Br 2.535631 3.445845 4.719543 5.390018 6.430278 11 12 13 14 15 11 H 0.000000 12 H 1.941352 0.000000 13 C 3.163928 1.386399 0.000000 14 N 4.240839 2.543528 1.159179 0.000000 15 Br 3.714902 5.086138 6.049111 6.959166 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.564453 0.670006 -0.124748 2 6 0 0.875754 0.519861 1.146002 3 6 0 -0.221793 -0.230846 1.403656 4 6 0 -0.957994 -0.999371 0.413007 5 1 0 -0.437357 -1.207549 -0.513227 6 1 0 -1.453168 -1.882222 0.797846 7 1 0 -0.594382 -0.261137 2.421146 8 1 0 1.344890 1.003546 1.998498 9 6 0 2.459135 1.766930 -0.254649 10 7 0 3.249294 2.609225 -0.366898 11 1 0 0.968899 0.520815 -1.024199 12 1 0 2.407048 -0.480229 -0.188445 13 6 0 3.158342 -1.641186 -0.287634 14 7 0 3.783457 -2.601426 -0.463320 15 35 0 -2.649502 0.049709 -0.327254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4184077 0.4139388 0.3508616 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 534.5612184379 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 1.564453 0.670006 -0.124748 2 C 2 1.9255 1.100 0.875754 0.519861 1.146002 3 C 3 1.9255 1.100 -0.221793 -0.230846 1.403656 4 C 4 1.9255 1.100 -0.957994 -0.999371 0.413007 5 H 5 1.4430 1.100 -0.437357 -1.207549 -0.513227 6 H 6 1.4430 1.100 -1.453168 -1.882222 0.797846 7 H 7 1.4430 1.100 -0.594382 -0.261137 2.421146 8 H 8 1.4430 1.100 1.344890 1.003546 1.998498 9 C 9 1.9255 1.100 2.459135 1.766930 -0.254649 10 N 10 1.8300 1.100 3.249294 2.609225 -0.366898 11 H 11 1.4430 1.100 0.968899 0.520815 -1.024199 12 H 12 1.4430 1.100 2.407048 -0.480229 -0.188445 13 C 13 1.9255 1.100 3.158342 -1.641186 -0.287634 14 N 14 1.8300 1.100 3.783457 -2.601426 -0.463320 15 Br 15 2.0945 1.100 -2.649502 0.049709 -0.327254 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 7.11D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000910 0.000095 -0.000745 Ang= -0.14 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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= 8396787. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 388. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 783 226. Iteration 1 A^-1*A deviation from unit magnitude is 2.55D-15 for 920. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 967 581. Error on total polarization charges = 0.02630 SCF Done: E(RB3LYP) = -2916.06711369 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0015 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 0.000021966 -0.000149244 -0.000122111 2 6 -0.000020081 0.000038906 -0.000033098 3 6 0.000019319 -0.000036486 0.000001310 4 6 -0.000046735 0.000134305 0.000008025 5 1 0.000005607 -0.000005872 0.000006054 6 1 0.000028405 -0.000045012 0.000026891 7 1 -0.000005341 0.000065912 0.000000195 8 1 -0.000004497 -0.000091195 -0.000001575 9 6 -0.000146442 0.000140492 0.000200273 10 7 0.000080578 -0.000046768 -0.000128535 11 1 -0.000008485 -0.000018331 -0.000007960 12 1 -0.000040870 0.000135000 0.000122574 13 6 0.000213548 0.000024958 -0.000029471 14 7 -0.000115328 -0.000105721 -0.000020297 15 35 0.000018358 -0.000040943 -0.000022274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213548 RMS 0.000081024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298073 RMS 0.000074358 Search for a saddle point. Step number 36 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04249 0.00212 0.00422 0.00719 0.01671 Eigenvalues --- 0.02050 0.02708 0.04535 0.06185 0.06858 Eigenvalues --- 0.07455 0.07646 0.10081 0.14082 0.14934 Eigenvalues --- 0.15904 0.15936 0.15990 0.15996 0.16160 Eigenvalues --- 0.21371 0.21892 0.22013 0.22133 0.23407 Eigenvalues --- 0.25029 0.35060 0.35239 0.35593 0.35663 Eigenvalues --- 0.35683 0.36951 0.37568 0.41389 0.43881 Eigenvalues --- 0.53525 1.05287 1.28108 5.43527 Eigenvectors required to have negative eigenvalues: R13 R4 D4 R11 D3 1 0.66793 -0.64405 0.15032 -0.14419 0.13740 A21 A6 R1 D12 A3 1 0.12284 0.09149 0.08888 -0.06731 0.06662 RFO step: Lambda0=8.448123600D-08 Lambda=-5.12269254D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00914115 RMS(Int)= 0.00005716 Iteration 2 RMS(Cart)= 0.00005981 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74606 -0.00003 0.00000 -0.00003 -0.00003 2.74604 R2 2.68619 -0.00000 0.00000 0.00019 0.00019 2.68638 R3 2.05794 0.00000 0.00000 0.00000 0.00000 2.05794 R4 2.69713 0.00004 0.00000 -0.00164 -0.00164 2.69549 R5 2.55955 0.00003 0.00000 0.00003 0.00003 2.55958 R6 2.05345 -0.00000 0.00000 -0.00003 -0.00003 2.05343 R7 2.74759 0.00001 0.00000 -0.00000 -0.00000 2.74759 R8 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04842 R9 2.04607 -0.00000 0.00000 -0.00001 -0.00001 2.04606 R10 2.04643 0.00001 0.00000 -0.00005 -0.00005 2.04638 R11 4.01306 0.00004 0.00000 0.00097 0.00097 4.01403 R12 2.19274 0.00000 0.00000 -0.00007 -0.00007 2.19267 R13 2.61991 -0.00005 0.00000 0.00140 0.00140 2.62132 R14 2.19053 -0.00012 0.00000 0.00001 0.00001 2.19054 A1 2.04648 0.00006 0.00000 -0.00019 -0.00019 2.04629 A2 2.03635 -0.00002 0.00000 -0.00021 -0.00021 2.03614 A3 1.80858 0.00002 0.00000 -0.00021 -0.00021 1.80837 A4 1.95460 -0.00002 0.00000 0.00006 0.00006 1.95466 A5 1.81960 -0.00002 0.00000 0.00060 0.00060 1.82020 A6 1.74730 -0.00005 0.00000 0.00012 0.00012 1.74742 A7 2.22390 -0.00004 0.00000 -0.00062 -0.00062 2.22328 A8 2.02133 0.00002 0.00000 0.00029 0.00029 2.02162 A9 2.03455 0.00002 0.00000 0.00031 0.00031 2.03486 A10 2.18175 -0.00001 0.00000 0.00001 0.00001 2.18176 A11 2.06300 0.00000 0.00000 -0.00001 -0.00001 2.06299 A12 2.03839 0.00001 0.00000 -0.00001 -0.00001 2.03838 A13 2.02753 -0.00000 0.00000 0.00025 0.00025 2.02778 A14 2.00459 0.00003 0.00000 -0.00033 -0.00033 2.00426 A15 1.96027 0.00002 0.00000 0.00051 0.00051 1.96078 A16 1.94672 0.00000 0.00000 0.00013 0.00013 1.94685 A17 1.75157 -0.00003 0.00000 -0.00070 -0.00070 1.75087 A18 1.73392 -0.00002 0.00000 0.00009 0.00009 1.73401 A19 3.07246 0.00001 0.00000 0.00041 0.00041 3.07287 A20 3.09143 0.00013 0.00000 0.00293 0.00293 3.09436 A21 3.16042 0.00024 0.00000 0.00944 0.00944 3.16986 A22 3.14436 -0.00030 0.00000 0.00161 0.00161 3.14596 A23 3.10085 -0.00026 0.00000 -0.00322 -0.00322 3.09762 A24 3.05057 0.00002 0.00000 -0.00767 -0.00767 3.04290 D1 2.85303 0.00005 0.00000 0.00039 0.00039 2.85342 D2 -0.38082 0.00006 0.00000 0.00019 0.00019 -0.38063 D3 0.46366 0.00002 0.00000 0.00080 0.00080 0.46446 D4 -2.77020 0.00004 0.00000 0.00061 0.00061 -2.76959 D5 -1.43704 0.00007 0.00000 0.00088 0.00088 -1.43616 D6 1.61229 0.00009 0.00000 0.00069 0.00069 1.61298 D7 -0.04689 0.00004 0.00000 -0.00046 -0.00046 -0.04734 D8 3.10527 0.00001 0.00000 0.00103 0.00103 3.10629 D9 -3.09561 0.00002 0.00000 -0.00026 -0.00026 -3.09587 D10 0.05654 -0.00000 0.00000 0.00122 0.00122 0.05777 D11 0.31574 -0.00000 0.00000 0.01246 0.01246 0.32820 D12 2.63217 0.00003 0.00000 0.01257 0.01257 2.64474 D13 -1.68654 0.00003 0.00000 0.01282 0.01282 -1.67372 D14 -2.83628 0.00002 0.00000 0.01099 0.01099 -2.82528 D15 -0.51985 0.00005 0.00000 0.01111 0.01111 -0.50875 D16 1.44462 0.00005 0.00000 0.01136 0.01136 1.45598 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.039509 0.001800 NO RMS Displacement 0.009144 0.001200 NO Predicted change in Energy=-2.519101D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039030 -0.006280 0.010425 2 6 0 -0.026099 -0.040353 1.463108 3 6 0 1.056685 -0.019936 2.276590 4 6 0 2.438877 -0.014865 1.825454 5 1 0 2.605149 0.285274 0.798530 6 1 0 3.135368 0.468886 2.498915 7 1 0 0.892446 -0.017702 3.348052 8 1 0 -0.998386 0.002837 1.946377 9 6 0 -1.242539 -0.394568 -0.638934 10 7 0 -2.232293 -0.636127 -1.194233 11 1 0 0.842113 -0.398255 -0.495440 12 1 0 0.093540 1.380923 -0.294012 13 6 0 0.309669 2.718068 -0.593170 14 7 0 0.521107 3.804756 -0.936839 15 35 0 3.285323 -1.962811 1.794300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453140 0.000000 3 C 2.517198 1.354471 0.000000 4 C 3.071552 2.491596 1.453961 0.000000 5 H 2.774491 2.733342 2.162303 1.082730 0.000000 6 H 4.061425 3.365575 2.146927 1.082897 1.790574 7 H 3.465189 2.096963 1.083979 2.170198 3.086294 8 H 2.160638 1.086626 2.081557 3.439435 3.792464 9 C 1.421572 2.454338 3.731898 4.446370 4.163315 10 N 2.580370 3.504811 4.821170 5.596812 5.312338 11 H 1.089016 2.172048 2.805943 2.843096 2.291259 12 H 1.426391 2.263141 3.081891 3.455571 2.949962 13 C 2.812115 3.456863 4.036115 4.225186 3.622782 14 N 3.966744 4.565527 5.024066 5.088970 4.443140 15 Br 4.249888 3.843312 2.995695 2.124131 2.551093 6 7 8 9 10 6 H 0.000000 7 H 2.447141 0.000000 8 H 4.196477 2.353797 0.000000 9 C 5.455063 4.538308 2.627046 0.000000 10 N 6.608493 5.547864 3.434273 1.160311 0.000000 11 H 3.870028 3.862614 3.083955 2.089588 3.161782 12 H 4.229063 3.982341 2.847941 2.248654 3.207552 13 C 4.754407 4.832939 3.941165 3.478497 4.251290 14 N 5.455896 5.754074 5.007632 4.564374 5.231530 15 Br 2.536162 3.453036 4.715619 5.374155 6.413697 11 12 13 14 15 11 H 0.000000 12 H 1.940724 0.000000 13 C 3.162991 1.387142 0.000000 14 N 4.238299 2.543817 1.159183 0.000000 15 Br 3.695946 5.072384 6.038638 6.954483 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.556837 0.668238 -0.120328 2 6 0 0.871224 0.520053 1.152304 3 6 0 -0.224273 -0.232436 1.413529 4 6 0 -0.960822 -1.004359 0.425788 5 1 0 -0.437490 -1.223601 -0.496362 6 1 0 -1.463386 -1.880676 0.815868 7 1 0 -0.595630 -0.260446 2.431527 8 1 0 1.341104 1.006651 2.002710 9 6 0 2.449397 1.766491 -0.254656 10 7 0 3.237678 2.610182 -0.369194 11 1 0 0.959256 0.516200 -1.017956 12 1 0 2.400099 -0.480484 -0.183091 13 6 0 3.155205 -1.639500 -0.286329 14 7 0 3.789930 -2.591053 -0.474415 15 35 0 -2.642361 0.049072 -0.332265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4165663 0.4150832 0.3521092 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 534.8403581925 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 1.556837 0.668238 -0.120328 2 C 2 1.9255 1.100 0.871224 0.520053 1.152304 3 C 3 1.9255 1.100 -0.224273 -0.232436 1.413529 4 C 4 1.9255 1.100 -0.960822 -1.004359 0.425788 5 H 5 1.4430 1.100 -0.437490 -1.223601 -0.496362 6 H 6 1.4430 1.100 -1.463386 -1.880676 0.815868 7 H 7 1.4430 1.100 -0.595630 -0.260446 2.431527 8 H 8 1.4430 1.100 1.341104 1.006651 2.002710 9 C 9 1.9255 1.100 2.449397 1.766491 -0.254656 10 N 10 1.8300 1.100 3.237678 2.610182 -0.369194 11 H 11 1.4430 1.100 0.959256 0.516200 -1.017956 12 H 12 1.4430 1.100 2.400099 -0.480484 -0.183091 13 C 13 1.9255 1.100 3.155205 -1.639500 -0.286329 14 N 14 1.8300 1.100 3.789930 -2.591053 -0.474415 15 Br 15 2.0945 1.100 -2.642361 0.049072 -0.332265 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 7.13D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000175 0.000194 -0.000573 Ang= -0.07 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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= 8426928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 429. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 1050 879. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 1181 513. Error on total polarization charges = 0.02629 SCF Done: E(RB3LYP) = -2916.06711654 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0015 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 0.000038058 -0.000120958 -0.000136510 2 6 -0.000006926 0.000161003 -0.000026590 3 6 0.000021186 -0.000113568 0.000004093 4 6 -0.000053249 0.000159568 0.000021342 5 1 0.000003343 -0.000051342 -0.000010894 6 1 0.000022074 -0.000008865 0.000000313 7 1 -0.000006026 0.000024508 -0.000000404 8 1 -0.000004447 -0.000113000 -0.000000920 9 6 -0.000192138 0.000150946 0.000266091 10 7 0.000106988 -0.000048833 -0.000164720 11 1 -0.000012636 -0.000023651 -0.000005804 12 1 -0.000009422 0.000063010 0.000095869 13 6 0.000144695 -0.000009944 -0.000030071 14 7 -0.000073724 -0.000036803 -0.000014261 15 35 0.000022223 -0.000032071 0.000002465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266091 RMS 0.000086436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000383198 RMS 0.000069950 Search for a saddle point. Step number 37 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04253 0.00183 0.00388 0.00702 0.01437 Eigenvalues --- 0.02046 0.02711 0.04349 0.06105 0.06721 Eigenvalues --- 0.07451 0.07620 0.10059 0.14076 0.14927 Eigenvalues --- 0.15903 0.15935 0.15990 0.15996 0.16147 Eigenvalues --- 0.21359 0.21890 0.22011 0.22128 0.23393 Eigenvalues --- 0.25026 0.35059 0.35239 0.35593 0.35663 Eigenvalues --- 0.35682 0.36943 0.37566 0.41386 0.43665 Eigenvalues --- 0.53518 1.05114 1.28106 5.43254 Eigenvectors required to have negative eigenvalues: R13 R4 D4 R11 D3 1 0.66692 -0.64383 0.14893 -0.14684 0.13018 A21 A6 R1 D12 A3 1 0.12276 0.09060 0.08935 -0.07464 0.06864 RFO step: Lambda0=5.090215253D-09 Lambda=-1.50946017D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00175449 RMS(Int)= 0.00000633 Iteration 2 RMS(Cart)= 0.00000647 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74604 -0.00002 0.00000 -0.00006 -0.00006 2.74598 R2 2.68638 -0.00000 0.00000 0.00000 0.00000 2.68638 R3 2.05794 0.00000 0.00000 -0.00000 -0.00000 2.05794 R4 2.69549 0.00001 0.00000 0.00010 0.00010 2.69558 R5 2.55958 0.00002 0.00000 0.00003 0.00003 2.55961 R6 2.05343 -0.00000 0.00000 -0.00001 -0.00001 2.05342 R7 2.74759 0.00000 0.00000 -0.00003 -0.00003 2.74756 R8 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R9 2.04606 -0.00000 0.00000 0.00000 0.00000 2.04606 R10 2.04638 0.00001 0.00000 -0.00000 -0.00000 2.04638 R11 4.01403 0.00004 0.00000 0.00017 0.00017 4.01419 R12 2.19267 -0.00000 0.00000 -0.00001 -0.00001 2.19266 R13 2.62132 -0.00003 0.00000 -0.00049 -0.00049 2.62082 R14 2.19054 -0.00004 0.00000 0.00006 0.00006 2.19060 A1 2.04629 0.00007 0.00000 0.00007 0.00007 2.04636 A2 2.03614 -0.00002 0.00000 0.00011 0.00011 2.03625 A3 1.80837 0.00001 0.00000 -0.00058 -0.00058 1.80779 A4 1.95466 -0.00002 0.00000 0.00008 0.00008 1.95474 A5 1.82020 -0.00002 0.00000 0.00051 0.00051 1.82071 A6 1.74742 -0.00004 0.00000 -0.00029 -0.00029 1.74713 A7 2.22328 -0.00004 0.00000 -0.00007 -0.00007 2.22322 A8 2.02162 0.00002 0.00000 0.00006 0.00006 2.02168 A9 2.03486 0.00002 0.00000 -0.00002 -0.00002 2.03485 A10 2.18176 -0.00002 0.00000 -0.00002 -0.00002 2.18173 A11 2.06299 0.00000 0.00000 -0.00001 -0.00001 2.06298 A12 2.03838 0.00001 0.00000 0.00003 0.00003 2.03841 A13 2.02778 0.00000 0.00000 0.00003 0.00003 2.02781 A14 2.00426 0.00003 0.00000 0.00007 0.00007 2.00433 A15 1.96078 0.00001 0.00000 -0.00003 -0.00003 1.96075 A16 1.94685 -0.00000 0.00000 0.00008 0.00008 1.94693 A17 1.75087 -0.00003 0.00000 -0.00009 -0.00009 1.75079 A18 1.73401 -0.00003 0.00000 -0.00012 -0.00012 1.73389 A19 3.07287 -0.00001 0.00000 0.00012 0.00012 3.07299 A20 3.09436 0.00010 0.00000 0.00147 0.00147 3.09583 A21 3.16986 0.00016 0.00000 0.00638 0.00638 3.17624 A22 3.14596 -0.00038 0.00000 0.00003 0.00003 3.14599 A23 3.09762 -0.00018 0.00000 0.00046 0.00046 3.09809 A24 3.04290 0.00003 0.00000 0.00101 0.00101 3.04391 D1 2.85342 0.00005 0.00000 0.00145 0.00145 2.85487 D2 -0.38063 0.00007 0.00000 0.00117 0.00117 -0.37946 D3 0.46446 0.00002 0.00000 0.00108 0.00108 0.46554 D4 -2.76959 0.00005 0.00000 0.00079 0.00079 -2.76880 D5 -1.43616 0.00007 0.00000 0.00173 0.00173 -1.43443 D6 1.61298 0.00009 0.00000 0.00145 0.00145 1.61442 D7 -0.04734 0.00004 0.00000 -0.00070 -0.00070 -0.04804 D8 3.10629 -0.00000 0.00000 0.00022 0.00022 3.10651 D9 -3.09587 0.00002 0.00000 -0.00042 -0.00042 -3.09629 D10 0.05777 -0.00002 0.00000 0.00050 0.00050 0.05827 D11 0.32820 -0.00006 0.00000 0.00006 0.00006 0.32826 D12 2.64474 -0.00002 0.00000 0.00030 0.00030 2.64504 D13 -1.67372 -0.00003 0.00000 0.00018 0.00018 -1.67355 D14 -2.82528 -0.00001 0.00000 -0.00084 -0.00084 -2.82613 D15 -0.50875 0.00002 0.00000 -0.00061 -0.00061 -0.50935 D16 1.45598 0.00001 0.00000 -0.00073 -0.00073 1.45525 Item Value Threshold Converged? Maximum Force 0.000383 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.008907 0.001800 NO RMS Displacement 0.001755 0.001200 NO Predicted change in Energy=-7.521848D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038743 -0.006442 0.010427 2 6 0 -0.025996 -0.040648 1.463079 3 6 0 1.056733 -0.019847 2.276650 4 6 0 2.438936 -0.014980 1.825596 5 1 0 2.605305 0.284736 0.798563 6 1 0 3.135488 0.468815 2.498960 7 1 0 0.892404 -0.017993 3.348098 8 1 0 -0.998320 0.002358 1.946283 9 6 0 -1.242542 -0.393421 -0.639178 10 7 0 -2.232484 -0.634014 -1.194552 11 1 0 0.842150 -0.398922 -0.495477 12 1 0 0.095700 1.380835 -0.293094 13 6 0 0.311632 2.717774 -0.592096 14 7 0 0.516394 3.804675 -0.939224 15 35 0 3.285272 -1.963081 1.795087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453111 0.000000 3 C 2.517144 1.354486 0.000000 4 C 3.071450 2.491579 1.453946 0.000000 5 H 2.774335 2.733350 2.162310 1.082730 0.000000 6 H 4.061331 3.365648 2.146960 1.082895 1.790622 7 H 3.465143 2.096967 1.083978 2.170203 3.086390 8 H 2.160648 1.086623 2.081557 3.439418 3.792507 9 C 1.421573 2.454368 3.732061 4.446527 4.163283 10 N 2.580372 3.504808 4.821348 5.597022 5.312326 11 H 1.089015 2.172091 2.806142 2.843328 2.291428 12 H 1.426442 2.262646 3.080435 3.453679 2.948095 13 C 2.811966 3.456390 4.034780 4.223577 3.621401 14 N 3.966690 4.566373 5.026011 5.092167 4.446733 15 Br 4.250003 3.843237 2.995738 2.124220 2.551097 6 7 8 9 10 6 H 0.000000 7 H 2.447334 0.000000 8 H 4.196595 2.353793 0.000000 9 C 5.455136 4.538427 2.626955 0.000000 10 N 6.608584 5.547980 3.434090 1.160306 0.000000 11 H 3.870274 3.862733 3.083917 2.089646 3.161858 12 H 4.227015 3.981173 2.848137 2.249144 3.208221 13 C 4.752537 4.831858 3.941170 3.478104 4.250877 14 N 5.459737 5.756327 5.007806 4.561567 5.227186 15 Br 2.536137 3.452684 4.715397 5.374995 6.414826 11 12 13 14 15 11 H 0.000000 12 H 1.940537 0.000000 13 C 3.163002 1.386880 0.000000 14 N 4.239489 2.543515 1.159215 0.000000 15 Br 3.696230 5.071059 6.037515 6.957741 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.556432 0.668224 -0.120508 2 6 0 0.870705 0.520230 1.152051 3 6 0 -0.224569 -0.232602 1.413298 4 6 0 -0.961091 -1.004431 0.425485 5 1 0 -0.437873 -1.223360 -0.496803 6 1 0 -1.463635 -1.880834 0.815396 7 1 0 -0.596224 -0.260268 2.431196 8 1 0 1.340382 1.007040 2.002444 9 6 0 2.450008 1.765685 -0.254563 10 7 0 3.238974 2.608771 -0.368795 11 1 0 0.958887 0.516699 -1.018247 12 1 0 2.398118 -0.481725 -0.183112 13 6 0 3.153252 -1.640437 -0.286047 14 7 0 3.794304 -2.587764 -0.474201 15 35 0 -2.642886 0.049011 -0.332234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4180092 0.4148686 0.3520287 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 534.8338789225 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 1.556432 0.668224 -0.120508 2 C 2 1.9255 1.100 0.870705 0.520230 1.152051 3 C 3 1.9255 1.100 -0.224569 -0.232602 1.413298 4 C 4 1.9255 1.100 -0.961091 -1.004431 0.425485 5 H 5 1.4430 1.100 -0.437873 -1.223360 -0.496803 6 H 6 1.4430 1.100 -1.463635 -1.880834 0.815396 7 H 7 1.4430 1.100 -0.596224 -0.260268 2.431196 8 H 8 1.4430 1.100 1.340382 1.007040 2.002444 9 C 9 1.9255 1.100 2.450008 1.765685 -0.254563 10 N 10 1.8300 1.100 3.238974 2.608771 -0.368795 11 H 11 1.4430 1.100 0.958887 0.516699 -1.018247 12 H 12 1.4430 1.100 2.398118 -0.481725 -0.183112 13 C 13 1.9255 1.100 3.153252 -1.640437 -0.286047 14 N 14 1.8300 1.100 3.794304 -2.587764 -0.474201 15 Br 15 2.0945 1.100 -2.642886 0.049011 -0.332234 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 7.12D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 0.000030 -0.000044 Ang= -0.01 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= 8406828. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1136 401. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 996 625. Error on total polarization charges = 0.02630 SCF Done: E(RB3LYP) = -2916.06711784 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0015 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 0.000025295 -0.000156115 -0.000118810 2 6 -0.000011064 0.000178132 -0.000042897 3 6 0.000035907 -0.000163806 0.000005543 4 6 -0.000058838 0.000168579 0.000025062 5 1 0.000003287 -0.000043978 -0.000006610 6 1 0.000020367 -0.000004517 -0.000002667 7 1 -0.000004521 0.000040747 0.000000308 8 1 -0.000006437 -0.000106874 -0.000002958 9 6 -0.000171612 0.000149332 0.000283405 10 7 0.000098569 -0.000050474 -0.000174283 11 1 -0.000012102 -0.000020887 -0.000005295 12 1 -0.000003901 0.000100654 0.000085099 13 6 0.000133704 0.000057464 -0.000069385 14 7 -0.000072789 -0.000108488 0.000021753 15 35 0.000024134 -0.000039770 0.000001735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283405 RMS 0.000092793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000390268 RMS 0.000070618 Search for a saddle point. Step number 38 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04279 0.00195 0.00415 0.00541 0.00824 Eigenvalues --- 0.02047 0.02708 0.04073 0.05871 0.06588 Eigenvalues --- 0.07448 0.07598 0.10027 0.14079 0.14921 Eigenvalues --- 0.15902 0.15935 0.15990 0.15996 0.16123 Eigenvalues --- 0.21345 0.21888 0.22009 0.22121 0.23373 Eigenvalues --- 0.25025 0.35059 0.35239 0.35592 0.35662 Eigenvalues --- 0.35681 0.36939 0.37564 0.41382 0.43440 Eigenvalues --- 0.53510 1.05019 1.28105 5.42372 Eigenvectors required to have negative eigenvalues: R13 R4 R11 D4 D3 1 0.67045 -0.64361 -0.15162 0.13458 0.10610 D1 A6 R1 D12 A3 1 -0.09476 0.09399 0.09052 -0.08994 0.07837 RFO step: Lambda0=1.006815095D-07 Lambda=-4.73881440D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00603549 RMS(Int)= 0.00005407 Iteration 2 RMS(Cart)= 0.00006284 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74598 -0.00003 0.00000 0.00003 0.00003 2.74602 R2 2.68638 -0.00001 0.00000 0.00001 0.00001 2.68640 R3 2.05794 -0.00000 0.00000 0.00003 0.00003 2.05797 R4 2.69558 0.00004 0.00000 -0.00122 -0.00122 2.69436 R5 2.55961 0.00003 0.00000 0.00005 0.00005 2.55966 R6 2.05342 -0.00000 0.00000 -0.00002 -0.00002 2.05340 R7 2.74756 -0.00001 0.00000 -0.00008 -0.00008 2.74748 R8 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R9 2.04606 -0.00000 0.00000 -0.00002 -0.00002 2.04604 R10 2.04638 0.00001 0.00000 -0.00000 -0.00000 2.04637 R11 4.01419 0.00005 0.00000 0.00050 0.00050 4.01469 R12 2.19266 0.00001 0.00000 -0.00003 -0.00003 2.19263 R13 2.62082 -0.00003 0.00000 0.00088 0.00088 2.62170 R14 2.19060 -0.00012 0.00000 -0.00005 -0.00005 2.19055 A1 2.04636 0.00007 0.00000 0.00010 0.00010 2.04646 A2 2.03625 -0.00002 0.00000 0.00006 0.00006 2.03631 A3 1.80779 0.00002 0.00000 -0.00139 -0.00139 1.80640 A4 1.95474 -0.00003 0.00000 0.00001 0.00001 1.95475 A5 1.82071 -0.00002 0.00000 0.00223 0.00223 1.82295 A6 1.74713 -0.00004 0.00000 -0.00105 -0.00105 1.74608 A7 2.22322 -0.00003 0.00000 -0.00028 -0.00028 2.22293 A8 2.02168 0.00002 0.00000 0.00022 0.00022 2.02190 A9 2.03485 0.00002 0.00000 0.00001 0.00001 2.03485 A10 2.18173 -0.00001 0.00000 -0.00007 -0.00007 2.18167 A11 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 A12 2.03841 0.00001 0.00000 0.00005 0.00005 2.03845 A13 2.02781 -0.00000 0.00000 -0.00000 -0.00000 2.02781 A14 2.00433 0.00003 0.00000 0.00026 0.00026 2.00459 A15 1.96075 0.00001 0.00000 -0.00024 -0.00024 1.96051 A16 1.94693 -0.00000 0.00000 0.00014 0.00014 1.94707 A17 1.75079 -0.00003 0.00000 -0.00004 -0.00004 1.75075 A18 1.73389 -0.00002 0.00000 -0.00022 -0.00022 1.73367 A19 3.07299 -0.00001 0.00000 0.00025 0.00025 3.07324 A20 3.09583 0.00008 0.00000 0.00391 0.00391 3.09975 A21 3.17624 0.00012 0.00000 0.01908 0.01908 3.19532 A22 3.14599 -0.00039 0.00000 -0.00015 -0.00015 3.14584 A23 3.09809 -0.00017 0.00000 0.00286 0.00286 3.10095 A24 3.04391 0.00003 0.00000 0.00856 0.00856 3.05247 D1 2.85487 0.00004 0.00000 0.00689 0.00689 2.86176 D2 -0.37946 0.00007 0.00000 0.00609 0.00609 -0.37337 D3 0.46554 0.00002 0.00000 0.00666 0.00666 0.47220 D4 -2.76880 0.00004 0.00000 0.00586 0.00586 -2.76294 D5 -1.43443 0.00006 0.00000 0.00874 0.00874 -1.42568 D6 1.61442 0.00009 0.00000 0.00795 0.00794 1.62237 D7 -0.04804 0.00005 0.00000 -0.00120 -0.00120 -0.04925 D8 3.10651 -0.00000 0.00000 0.00029 0.00029 3.10680 D9 -3.09629 0.00003 0.00000 -0.00041 -0.00041 -3.09670 D10 0.05827 -0.00003 0.00000 0.00108 0.00108 0.05935 D11 0.32826 -0.00006 0.00000 -0.00198 -0.00198 0.32628 D12 2.64504 -0.00003 0.00000 -0.00148 -0.00148 2.64356 D13 -1.67355 -0.00003 0.00000 -0.00175 -0.00175 -1.67530 D14 -2.82613 -0.00000 0.00000 -0.00345 -0.00345 -2.82958 D15 -0.50935 0.00002 0.00000 -0.00295 -0.00295 -0.51231 D16 1.45525 0.00002 0.00000 -0.00322 -0.00322 1.45203 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.020544 0.001800 NO RMS Displacement 0.006042 0.001200 NO Predicted change in Energy=-2.319064D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039111 -0.008370 0.010034 2 6 0 -0.026532 -0.042964 1.462697 3 6 0 1.056261 -0.019920 2.276169 4 6 0 2.438342 -0.013214 1.824902 5 1 0 2.603904 0.284219 0.797086 6 1 0 3.134231 0.473334 2.496965 7 1 0 0.892059 -0.019010 3.347638 8 1 0 -0.998875 -0.001538 1.945971 9 6 0 -1.244622 -0.389625 -0.639797 10 7 0 -2.235654 -0.625747 -1.195115 11 1 0 0.840044 -0.404584 -0.496018 12 1 0 0.104292 1.377860 -0.291120 13 6 0 0.322503 2.715271 -0.588511 14 7 0 0.506659 3.804170 -0.940786 15 35 0 3.288427 -1.960036 1.799006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453129 0.000000 3 C 2.517010 1.354514 0.000000 4 C 3.071081 2.491521 1.453903 0.000000 5 H 2.773191 2.732998 2.162263 1.082720 0.000000 6 H 4.060414 3.365515 2.147093 1.082894 1.790697 7 H 3.465081 2.096994 1.083978 2.170195 3.086693 8 H 2.160798 1.086611 2.081575 3.439368 3.792310 9 C 1.421581 2.454465 3.732774 4.447544 4.162914 10 N 2.580376 3.504828 4.822193 5.598387 5.312083 11 H 1.089031 2.172162 2.807087 2.845065 2.292983 12 H 1.425796 2.260913 3.074249 3.443897 2.937398 13 C 2.811982 3.455016 4.028158 4.212596 3.610357 14 N 3.967038 4.567435 5.027378 5.094394 4.450696 15 Br 4.252285 3.844116 2.995714 2.124484 2.551293 6 7 8 9 10 6 H 0.000000 7 H 2.448138 0.000000 8 H 4.196625 2.353849 0.000000 9 C 5.455119 4.538987 2.626253 0.000000 10 N 6.608714 5.548632 3.433028 1.160292 0.000000 11 H 3.871948 3.863297 3.083405 2.089672 3.161894 12 H 4.215699 3.976479 2.850315 2.250588 3.210451 13 C 4.738381 4.826381 3.943436 3.478345 4.251416 14 N 5.460470 5.758109 5.008335 4.554723 5.216238 15 Br 2.536181 3.450858 4.715748 5.381681 6.423439 11 12 13 14 15 11 H 0.000000 12 H 1.939181 0.000000 13 C 3.163842 1.387344 0.000000 14 N 4.245301 2.543805 1.159187 0.000000 15 Br 3.698804 5.064475 6.029547 6.962096 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.556891 0.669648 -0.122452 2 6 0 0.870463 0.524211 1.150045 3 6 0 -0.224617 -0.228711 1.411992 4 6 0 -0.960640 -1.001870 0.424912 5 1 0 -0.437834 -1.220003 -0.497788 6 1 0 -1.461862 -1.878873 0.815169 7 1 0 -0.597257 -0.254220 2.429586 8 1 0 1.339610 1.012471 1.999883 9 6 0 2.456535 1.762254 -0.255667 10 7 0 3.249948 2.601244 -0.369102 11 1 0 0.958536 0.522085 -1.020330 12 1 0 2.389257 -0.486238 -0.185617 13 6 0 3.140845 -1.647973 -0.286660 14 7 0 3.798235 -2.585135 -0.469086 15 35 0 -2.644703 0.049333 -0.331617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4211578 0.4144012 0.3517890 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 534.8090144196 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 1.556891 0.669648 -0.122452 2 C 2 1.9255 1.100 0.870463 0.524211 1.150045 3 C 3 1.9255 1.100 -0.224617 -0.228711 1.411992 4 C 4 1.9255 1.100 -0.960640 -1.001870 0.424912 5 H 5 1.4430 1.100 -0.437834 -1.220003 -0.497788 6 H 6 1.4430 1.100 -1.461862 -1.878873 0.815169 7 H 7 1.4430 1.100 -0.597257 -0.254220 2.429586 8 H 8 1.4430 1.100 1.339610 1.012471 1.999883 9 C 9 1.9255 1.100 2.456535 1.762254 -0.255667 10 N 10 1.8300 1.100 3.249948 2.601244 -0.369102 11 H 11 1.4430 1.100 0.958536 0.522085 -1.020330 12 H 12 1.4430 1.100 2.389257 -0.486238 -0.185617 13 C 13 1.9255 1.100 3.140845 -1.647973 -0.286660 14 N 14 1.8300 1.100 3.798235 -2.585135 -0.469086 15 Br 15 2.0945 1.100 -2.644703 0.049333 -0.331617 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 7.06D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000600 0.000018 0.000453 Ang= 0.09 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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= 8346672. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1166 424. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 430. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1185 485. Error on total polarization charges = 0.02632 SCF Done: E(RB3LYP) = -2916.06712068 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0015 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 0.000071735 -0.000112038 -0.000113699 2 6 -0.000005152 0.000206938 -0.000015705 3 6 0.000024492 -0.000269250 0.000001761 4 6 -0.000046492 0.000144734 0.000014491 5 1 0.000003961 -0.000026474 -0.000006437 6 1 0.000016240 -0.000006557 0.000001572 7 1 -0.000005998 0.000074034 -0.000000711 8 1 -0.000003135 -0.000072794 -0.000000552 9 6 -0.000196504 0.000123502 0.000276935 10 7 0.000116101 -0.000053050 -0.000174126 11 1 0.000000287 -0.000007987 -0.000003937 12 1 -0.000017534 0.000057806 0.000074628 13 6 0.000042161 -0.000031095 -0.000071927 14 7 -0.000015333 -0.000009334 0.000020264 15 35 0.000015172 -0.000018437 -0.000002556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276935 RMS 0.000091619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406837 RMS 0.000064593 Search for a saddle point. Step number 39 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04276 0.00175 0.00408 0.00480 0.00773 Eigenvalues --- 0.02047 0.02709 0.03880 0.05817 0.06558 Eigenvalues --- 0.07445 0.07582 0.10016 0.14074 0.14913 Eigenvalues --- 0.15899 0.15934 0.15990 0.15996 0.16111 Eigenvalues --- 0.21337 0.21884 0.22007 0.22116 0.23354 Eigenvalues --- 0.25022 0.35059 0.35239 0.35592 0.35662 Eigenvalues --- 0.35681 0.36929 0.37563 0.41376 0.43233 Eigenvalues --- 0.53507 1.04740 1.28104 5.42162 Eigenvectors required to have negative eigenvalues: R13 R4 R11 D4 D1 1 -0.67228 0.64560 0.15032 -0.12558 0.10349 D3 A6 R1 A3 D2 1 -0.09735 -0.09571 -0.09045 -0.07804 0.07526 RFO step: Lambda0=1.449248989D-08 Lambda=-1.00349880D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00343199 RMS(Int)= 0.00001240 Iteration 2 RMS(Cart)= 0.00001478 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74602 -0.00002 0.00000 0.00008 0.00008 2.74609 R2 2.68640 0.00000 0.00000 -0.00001 -0.00001 2.68639 R3 2.05797 0.00000 0.00000 0.00003 0.00003 2.05800 R4 2.69436 0.00001 0.00000 -0.00023 -0.00023 2.69413 R5 2.55966 0.00001 0.00000 -0.00002 -0.00002 2.55964 R6 2.05340 -0.00000 0.00000 -0.00000 -0.00000 2.05340 R7 2.74748 -0.00001 0.00000 -0.00001 -0.00001 2.74747 R8 2.04842 -0.00000 0.00000 0.00000 0.00000 2.04842 R9 2.04604 0.00000 0.00000 0.00000 0.00000 2.04605 R10 2.04637 0.00001 0.00000 0.00003 0.00003 2.04640 R11 4.01469 0.00002 0.00000 -0.00011 -0.00011 4.01458 R12 2.19263 -0.00000 0.00000 0.00000 0.00000 2.19264 R13 2.62170 -0.00002 0.00000 0.00015 0.00015 2.62185 R14 2.19055 -0.00002 0.00000 -0.00000 -0.00000 2.19054 A1 2.04646 0.00007 0.00000 0.00007 0.00007 2.04653 A2 2.03631 -0.00003 0.00000 0.00003 0.00003 2.03634 A3 1.80640 0.00004 0.00000 -0.00003 -0.00003 1.80636 A4 1.95475 -0.00003 0.00000 -0.00002 -0.00002 1.95473 A5 1.82295 -0.00003 0.00000 0.00038 0.00038 1.82333 A6 1.74608 -0.00003 0.00000 -0.00047 -0.00047 1.74560 A7 2.22293 -0.00004 0.00000 0.00002 0.00002 2.22295 A8 2.02190 0.00002 0.00000 0.00007 0.00007 2.02196 A9 2.03485 0.00002 0.00000 -0.00003 -0.00003 2.03482 A10 2.18167 -0.00002 0.00000 -0.00007 -0.00007 2.18159 A11 2.06298 0.00001 0.00000 0.00003 0.00003 2.06302 A12 2.03845 0.00001 0.00000 0.00006 0.00006 2.03851 A13 2.02781 -0.00000 0.00000 -0.00006 -0.00006 2.02775 A14 2.00459 0.00002 0.00000 0.00019 0.00019 2.00478 A15 1.96051 0.00001 0.00000 -0.00021 -0.00021 1.96031 A16 1.94707 -0.00000 0.00000 0.00006 0.00006 1.94712 A17 1.75075 -0.00002 0.00000 0.00006 0.00006 1.75081 A18 1.73367 -0.00002 0.00000 -0.00009 -0.00009 1.73359 A19 3.07324 -0.00001 0.00000 -0.00002 -0.00002 3.07322 A20 3.09975 0.00005 0.00000 0.00086 0.00086 3.10061 A21 3.19532 0.00001 0.00000 0.00342 0.00342 3.19874 A22 3.14584 -0.00041 0.00000 -0.00047 -0.00047 3.14537 A23 3.10095 -0.00014 0.00000 0.00223 0.00223 3.10318 A24 3.05247 0.00003 0.00000 0.00965 0.00965 3.06211 D1 2.86176 0.00000 0.00000 0.00196 0.00196 2.86372 D2 -0.37337 0.00004 0.00000 0.00259 0.00259 -0.37078 D3 0.47220 -0.00000 0.00000 0.00187 0.00187 0.47407 D4 -2.76294 0.00003 0.00000 0.00250 0.00250 -2.76044 D5 -1.42568 0.00002 0.00000 0.00245 0.00245 -1.42324 D6 1.62237 0.00005 0.00000 0.00307 0.00307 1.62544 D7 -0.04925 0.00006 0.00000 0.00102 0.00102 -0.04822 D8 3.10680 -0.00001 0.00000 -0.00055 -0.00055 3.10625 D9 -3.09670 0.00003 0.00000 0.00039 0.00039 -3.09631 D10 0.05935 -0.00004 0.00000 -0.00118 -0.00118 0.05817 D11 0.32628 -0.00005 0.00000 -0.00388 -0.00388 0.32241 D12 2.64356 -0.00003 0.00000 -0.00364 -0.00364 2.63991 D13 -1.67530 -0.00003 0.00000 -0.00377 -0.00377 -1.67907 D14 -2.82958 0.00002 0.00000 -0.00233 -0.00233 -2.83191 D15 -0.51231 0.00004 0.00000 -0.00209 -0.00209 -0.51440 D16 1.45203 0.00004 0.00000 -0.00222 -0.00222 1.44981 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.010116 0.001800 NO RMS Displacement 0.003432 0.001200 NO Predicted change in Energy=-4.945027D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039417 -0.009464 0.009466 2 6 0 -0.026690 -0.043434 1.462182 3 6 0 1.056174 -0.020283 2.275538 4 6 0 2.438165 -0.012867 1.824025 5 1 0 2.603030 0.281444 0.795196 6 1 0 3.133586 0.476766 2.494351 7 1 0 0.892097 -0.018351 3.347026 8 1 0 -0.998974 -0.002197 1.945593 9 6 0 -1.245812 -0.388353 -0.640098 10 7 0 -2.237305 -0.622586 -1.195399 11 1 0 0.838828 -0.407746 -0.496578 12 1 0 0.107625 1.376134 -0.292268 13 6 0 0.326641 2.713701 -0.588739 14 7 0 0.503103 3.805629 -0.935533 15 35 0 3.290880 -1.958548 1.804360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453169 0.000000 3 C 2.517046 1.354504 0.000000 4 C 3.071001 2.491461 1.453897 0.000000 5 H 2.772098 2.732369 2.162224 1.082723 0.000000 6 H 4.059436 3.365015 2.147225 1.082907 1.790745 7 H 3.465127 2.097007 1.083979 2.170227 3.086908 8 H 2.160877 1.086610 2.081544 3.439304 3.791872 9 C 1.421577 2.454549 3.733035 4.447986 4.162005 10 N 2.580374 3.504992 4.822569 5.598991 5.311175 11 H 1.089047 2.172230 2.807489 2.845875 2.292612 12 H 1.425674 2.260821 3.073004 3.440848 2.933934 13 C 2.812023 3.454405 4.026285 4.208817 3.607367 14 N 3.967655 4.565633 5.025383 5.093186 4.452527 15 Br 4.255755 3.845909 2.995461 2.124425 2.551296 6 7 8 9 10 6 H 0.000000 7 H 2.448768 0.000000 8 H 4.196259 2.353811 0.000000 9 C 5.454570 4.539243 2.625994 0.000000 10 N 6.608275 5.549044 3.432808 1.160294 0.000000 11 H 3.872199 3.863646 3.083210 2.089665 3.161819 12 H 4.210765 3.975481 2.851732 2.250821 3.210798 13 C 4.731623 4.824323 3.944133 3.478216 4.251195 14 N 5.455719 5.754516 5.005662 4.553622 5.214063 15 Br 2.536057 3.449397 4.717001 5.387250 6.429943 11 12 13 14 15 11 H 0.000000 12 H 1.938719 0.000000 13 C 3.164532 1.387425 0.000000 14 N 4.249462 2.544138 1.159186 0.000000 15 Br 3.702952 5.064490 6.028560 6.964513 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.558363 0.670719 -0.124161 2 6 0 0.871604 0.525108 1.148182 3 6 0 -0.224141 -0.227031 1.409541 4 6 0 -0.959902 -0.999920 0.422061 5 1 0 -0.437813 -1.215357 -0.501681 6 1 0 -1.459131 -1.878535 0.811282 7 1 0 -0.596664 -0.253250 2.427161 8 1 0 1.340662 1.012957 1.998306 9 6 0 2.460817 1.761184 -0.255858 10 7 0 3.256371 2.598276 -0.368337 11 1 0 0.959627 0.525971 -1.022264 12 1 0 2.387180 -0.487450 -0.189377 13 6 0 3.136938 -1.650515 -0.289814 14 7 0 3.798101 -2.586696 -0.463430 15 35 0 -2.646778 0.049638 -0.330308 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4226688 0.4140154 0.3514574 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 534.7460421394 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 1.558363 0.670719 -0.124161 2 C 2 1.9255 1.100 0.871604 0.525108 1.148182 3 C 3 1.9255 1.100 -0.224141 -0.227031 1.409541 4 C 4 1.9255 1.100 -0.959902 -0.999920 0.422061 5 H 5 1.4430 1.100 -0.437813 -1.215357 -0.501681 6 H 6 1.4430 1.100 -1.459131 -1.878535 0.811282 7 H 7 1.4430 1.100 -0.596664 -0.253250 2.427161 8 H 8 1.4430 1.100 1.340662 1.012957 1.998306 9 C 9 1.9255 1.100 2.460817 1.761184 -0.255858 10 N 10 1.8300 1.100 3.256371 2.598276 -0.368337 11 H 11 1.4430 1.100 0.959627 0.525971 -1.022264 12 H 12 1.4430 1.100 2.387180 -0.487450 -0.189377 13 C 13 1.9255 1.100 3.136938 -1.650515 -0.289814 14 N 14 1.8300 1.100 3.798101 -2.586696 -0.463430 15 Br 15 2.0945 1.100 -2.646778 0.049638 -0.330308 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 7.04D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000200 -0.000044 0.000289 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= 8326668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 779 226. Iteration 1 A^-1*A deviation from unit magnitude is 2.55D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1262 1049. Error on total polarization charges = 0.02633 SCF Done: E(RB3LYP) = -2916.06712129 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0015 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 0.000073433 -0.000090973 -0.000104358 2 6 -0.000009039 0.000112757 -0.000016194 3 6 0.000024945 -0.000175431 0.000000374 4 6 -0.000040071 0.000104252 0.000008228 5 1 0.000002774 -0.000008434 0.000002494 6 1 0.000007597 -0.000013635 0.000004450 7 1 -0.000003582 0.000055517 -0.000001496 8 1 -0.000000488 -0.000035618 -0.000002131 9 6 -0.000182492 0.000108356 0.000274396 10 7 0.000112965 -0.000053026 -0.000170846 11 1 0.000001092 0.000000394 -0.000001071 12 1 -0.000020233 0.000038583 0.000047233 13 6 0.000028075 0.000005658 -0.000048343 14 7 -0.000012097 -0.000024876 0.000015016 15 35 0.000017120 -0.000023524 -0.000007754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274396 RMS 0.000076094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396844 RMS 0.000059995 Search for a saddle point. Step number 40 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04262 0.00152 0.00459 0.00489 0.00769 Eigenvalues --- 0.02048 0.02706 0.03472 0.05777 0.06531 Eigenvalues --- 0.07442 0.07567 0.10007 0.14071 0.14908 Eigenvalues --- 0.15896 0.15933 0.15990 0.15996 0.16098 Eigenvalues --- 0.21332 0.21880 0.22006 0.22111 0.23339 Eigenvalues --- 0.25021 0.35059 0.35239 0.35592 0.35662 Eigenvalues --- 0.35681 0.36921 0.37565 0.41370 0.43064 Eigenvalues --- 0.53508 1.04522 1.28104 5.41752 Eigenvectors required to have negative eigenvalues: R13 R4 R11 D1 D4 1 -0.67358 0.64621 0.14822 0.11517 -0.11063 A6 R1 D2 D3 A3 1 -0.09858 -0.09017 0.09000 -0.08546 -0.07839 RFO step: Lambda0=9.348686422D-09 Lambda=-2.68025644D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00112790 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74609 -0.00002 0.00000 0.00003 0.00003 2.74613 R2 2.68639 -0.00000 0.00000 0.00000 0.00000 2.68639 R3 2.05800 -0.00000 0.00000 0.00001 0.00001 2.05801 R4 2.69413 0.00001 0.00000 -0.00028 -0.00028 2.69385 R5 2.55964 0.00001 0.00000 -0.00001 -0.00001 2.55963 R6 2.05340 -0.00000 0.00000 -0.00001 -0.00001 2.05339 R7 2.74747 -0.00001 0.00000 -0.00002 -0.00002 2.74745 R8 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R9 2.04605 -0.00000 0.00000 -0.00001 -0.00001 2.04604 R10 2.04640 0.00000 0.00000 0.00000 0.00000 2.04640 R11 4.01458 0.00003 0.00000 0.00014 0.00014 4.01472 R12 2.19264 -0.00000 0.00000 -0.00001 -0.00001 2.19263 R13 2.62185 -0.00001 0.00000 0.00027 0.00027 2.62212 R14 2.19054 -0.00003 0.00000 -0.00002 -0.00002 2.19053 A1 2.04653 0.00006 0.00000 0.00004 0.00004 2.04657 A2 2.03634 -0.00003 0.00000 -0.00001 -0.00001 2.03633 A3 1.80636 0.00005 0.00000 -0.00003 -0.00003 1.80633 A4 1.95473 -0.00003 0.00000 -0.00001 -0.00001 1.95472 A5 1.82333 -0.00003 0.00000 0.00012 0.00012 1.82345 A6 1.74560 -0.00003 0.00000 -0.00012 -0.00012 1.74549 A7 2.22295 -0.00004 0.00000 -0.00005 -0.00005 2.22290 A8 2.02196 0.00002 0.00000 0.00006 0.00006 2.02203 A9 2.03482 0.00002 0.00000 0.00002 0.00002 2.03484 A10 2.18159 -0.00002 0.00000 -0.00005 -0.00005 2.18154 A11 2.06302 0.00001 0.00000 0.00003 0.00003 2.06305 A12 2.03851 0.00001 0.00000 0.00003 0.00003 2.03854 A13 2.02775 -0.00000 0.00000 -0.00001 -0.00001 2.02774 A14 2.00478 0.00001 0.00000 0.00008 0.00008 2.00487 A15 1.96031 0.00002 0.00000 -0.00005 -0.00005 1.96025 A16 1.94712 -0.00000 0.00000 0.00005 0.00005 1.94718 A17 1.75081 -0.00002 0.00000 -0.00006 -0.00006 1.75075 A18 1.73359 -0.00001 0.00000 -0.00005 -0.00005 1.73354 A19 3.07322 -0.00001 0.00000 0.00001 0.00001 3.07323 A20 3.10061 0.00004 0.00000 0.00052 0.00052 3.10113 A21 3.19874 0.00001 0.00000 0.00183 0.00183 3.20057 A22 3.14537 -0.00040 0.00000 -0.00008 -0.00008 3.14529 A23 3.10318 -0.00011 0.00000 0.00033 0.00033 3.10351 A24 3.06211 0.00001 0.00000 0.00262 0.00262 3.06473 D1 2.86372 -0.00001 0.00000 0.00079 0.00079 2.86451 D2 -0.37078 0.00001 0.00000 0.00132 0.00132 -0.36946 D3 0.47407 -0.00001 0.00000 0.00077 0.00077 0.47484 D4 -2.76044 0.00002 0.00000 0.00129 0.00129 -2.75914 D5 -1.42324 0.00001 0.00000 0.00093 0.00093 -1.42231 D6 1.62544 0.00003 0.00000 0.00146 0.00146 1.62690 D7 -0.04822 0.00004 0.00000 0.00093 0.00093 -0.04730 D8 3.10625 0.00000 0.00000 -0.00038 -0.00038 3.10587 D9 -3.09631 0.00002 0.00000 0.00039 0.00039 -3.09592 D10 0.05817 -0.00002 0.00000 -0.00091 -0.00091 0.05725 D11 0.32241 -0.00002 0.00000 -0.00133 -0.00133 0.32108 D12 2.63991 -0.00001 0.00000 -0.00116 -0.00116 2.63875 D13 -1.67907 -0.00001 0.00000 -0.00121 -0.00121 -1.68027 D14 -2.83191 0.00002 0.00000 -0.00004 -0.00004 -2.83195 D15 -0.51440 0.00003 0.00000 0.00013 0.00013 -0.51427 D16 1.44981 0.00003 0.00000 0.00008 0.00008 1.44989 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.003589 0.001800 NO RMS Displacement 0.001128 0.001200 YES Predicted change in Energy=-1.293384D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039583 -0.009859 0.009456 2 6 0 -0.026875 -0.043826 1.462190 3 6 0 1.056018 -0.020809 2.275505 4 6 0 2.437951 -0.012470 1.823861 5 1 0 2.602460 0.281436 0.794865 6 1 0 3.133118 0.477939 2.493882 7 1 0 0.892006 -0.018487 3.347000 8 1 0 -0.999152 -0.002979 1.945639 9 6 0 -1.246309 -0.387640 -0.640142 10 7 0 -2.237990 -0.620978 -1.195478 11 1 0 0.838308 -0.408937 -0.496582 12 1 0 0.108911 1.375443 -0.292220 13 6 0 0.328540 2.713033 -0.588805 14 7 0 0.502372 3.805564 -0.935002 15 35 0 3.292153 -1.957585 1.804953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453187 0.000000 3 C 2.517030 1.354499 0.000000 4 C 3.070871 2.491416 1.453888 0.000000 5 H 2.771663 2.732127 2.162205 1.082717 0.000000 6 H 4.059108 3.364845 2.147274 1.082907 1.790774 7 H 3.465131 2.097020 1.083978 2.170238 3.086908 8 H 2.160931 1.086606 2.081550 3.439272 3.791672 9 C 1.421578 2.454594 3.733132 4.448127 4.161723 10 N 2.580372 3.505044 4.822697 5.599206 5.310911 11 H 1.089051 2.172243 2.807581 2.846138 2.292746 12 H 1.425525 2.260689 3.072416 3.439263 2.931960 13 C 2.812041 3.454442 4.025839 4.207011 3.605262 14 N 3.967767 4.565571 5.025436 5.092659 4.452223 15 Br 4.256514 3.846545 2.995467 2.124498 2.551308 6 7 8 9 10 6 H 0.000000 7 H 2.448843 0.000000 8 H 4.196130 2.353833 0.000000 9 C 5.454422 4.539380 2.625893 0.000000 10 N 6.608161 5.549232 3.432675 1.160291 0.000000 11 H 3.872413 3.863737 3.083100 2.089663 3.161807 12 H 4.208766 3.974946 2.852343 2.250807 3.210843 13 C 4.729087 4.823821 3.944983 3.478068 4.250971 14 N 5.454462 5.754192 5.005763 4.552778 5.212649 15 Br 2.536079 3.449452 4.717582 5.388957 6.432075 11 12 13 14 15 11 H 0.000000 12 H 1.938504 0.000000 13 C 3.164659 1.387569 0.000000 14 N 4.250540 2.544302 1.159178 0.000000 15 Br 3.703610 5.063619 6.027251 6.964490 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.558695 0.671037 -0.124528 2 6 0 0.871893 0.526159 1.147898 3 6 0 -0.224245 -0.225332 1.409451 4 6 0 -0.959716 -0.998935 0.422328 5 1 0 -0.437640 -1.214358 -0.501418 6 1 0 -1.458558 -1.877640 0.811843 7 1 0 -0.596593 -0.251394 2.427136 8 1 0 1.340921 1.014404 1.997805 9 6 0 2.462485 1.760389 -0.256284 10 7 0 3.259047 2.596507 -0.368838 11 1 0 0.959673 0.527078 -1.022570 12 1 0 2.385832 -0.488135 -0.189978 13 6 0 3.134743 -1.651922 -0.290382 14 7 0 3.797380 -2.587433 -0.461919 15 35 0 -2.647193 0.049662 -0.330241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4230222 0.4139269 0.3514059 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 534.7317844232 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 1.558695 0.671037 -0.124528 2 C 2 1.9255 1.100 0.871893 0.526159 1.147898 3 C 3 1.9255 1.100 -0.224245 -0.225332 1.409451 4 C 4 1.9255 1.100 -0.959716 -0.998935 0.422328 5 H 5 1.4430 1.100 -0.437640 -1.214358 -0.501418 6 H 6 1.4430 1.100 -1.458558 -1.877640 0.811843 7 H 7 1.4430 1.100 -0.596593 -0.251394 2.427136 8 H 8 1.4430 1.100 1.340921 1.014404 1.997805 9 C 9 1.9255 1.100 2.462485 1.760389 -0.256284 10 N 10 1.8300 1.100 3.259047 2.596507 -0.368838 11 H 11 1.4430 1.100 0.959673 0.527078 -1.022570 12 H 12 1.4430 1.100 2.385832 -0.488135 -0.189978 13 C 13 1.9255 1.100 3.134743 -1.651922 -0.290382 14 N 14 1.8300 1.100 3.797380 -2.587433 -0.461919 15 Br 15 2.0945 1.100 -2.647193 0.049662 -0.330241 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 7.03D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000219 -0.000007 0.000145 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= 8336667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 930. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 800 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 930. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1145 568. Error on total polarization charges = 0.02633 SCF Done: E(RB3LYP) = -2916.06712152 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0015 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 0.000075142 -0.000061802 -0.000100935 2 6 -0.000008056 0.000049020 -0.000012211 3 6 0.000024447 -0.000097595 -0.000000660 4 6 -0.000037110 0.000069960 0.000005390 5 1 0.000003198 -0.000002067 0.000002643 6 1 0.000003994 -0.000014477 0.000006059 7 1 -0.000002910 0.000030720 -0.000001304 8 1 0.000000177 -0.000014273 -0.000002029 9 6 -0.000184083 0.000098537 0.000276160 10 7 0.000113518 -0.000052844 -0.000170906 11 1 0.000002799 0.000004292 -0.000000909 12 1 -0.000014590 0.000015319 0.000030145 13 6 0.000012233 -0.000003505 -0.000029478 14 7 -0.000003632 -0.000002809 0.000005688 15 35 0.000014873 -0.000018474 -0.000007651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276160 RMS 0.000067983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396930 RMS 0.000058037 Search for a saddle point. Step number 41 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04236 0.00197 0.00431 0.00675 0.00775 Eigenvalues --- 0.02049 0.02669 0.02755 0.05705 0.06494 Eigenvalues --- 0.07438 0.07555 0.09982 0.14065 0.14904 Eigenvalues --- 0.15893 0.15932 0.15990 0.15996 0.16082 Eigenvalues --- 0.21322 0.21875 0.22004 0.22107 0.23324 Eigenvalues --- 0.25019 0.35059 0.35239 0.35592 0.35661 Eigenvalues --- 0.35680 0.36911 0.37565 0.41365 0.42897 Eigenvalues --- 0.53508 1.04415 1.28103 5.41021 Eigenvectors required to have negative eigenvalues: R13 R4 R11 D1 A6 1 -0.67497 0.64804 0.14364 0.11910 -0.10100 D2 D4 R1 D3 A3 1 0.10005 -0.09992 -0.08965 -0.08086 -0.07718 RFO step: Lambda0=1.159537105D-09 Lambda=-1.39416393D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00089619 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74613 -0.00001 0.00000 -0.00000 -0.00000 2.74612 R2 2.68639 0.00000 0.00000 0.00001 0.00001 2.68640 R3 2.05801 -0.00000 0.00000 0.00000 0.00000 2.05801 R4 2.69385 0.00001 0.00000 -0.00020 -0.00020 2.69365 R5 2.55963 0.00001 0.00000 0.00002 0.00002 2.55965 R6 2.05339 -0.00000 0.00000 -0.00001 -0.00001 2.05338 R7 2.74745 -0.00001 0.00000 -0.00009 -0.00009 2.74736 R8 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R9 2.04604 -0.00000 0.00000 -0.00001 -0.00001 2.04603 R10 2.04640 -0.00000 0.00000 -0.00001 -0.00001 2.04639 R11 4.01472 0.00002 0.00000 0.00041 0.00041 4.01513 R12 2.19263 -0.00000 0.00000 -0.00001 -0.00001 2.19262 R13 2.62212 -0.00000 0.00000 0.00019 0.00019 2.62231 R14 2.19053 -0.00000 0.00000 -0.00000 -0.00000 2.19053 A1 2.04657 0.00005 0.00000 0.00004 0.00004 2.04661 A2 2.03633 -0.00003 0.00000 -0.00002 -0.00002 2.03631 A3 1.80633 0.00005 0.00000 0.00003 0.00003 1.80636 A4 1.95472 -0.00002 0.00000 -0.00000 -0.00000 1.95472 A5 1.82345 -0.00003 0.00000 0.00003 0.00003 1.82347 A6 1.74549 -0.00003 0.00000 -0.00009 -0.00009 1.74540 A7 2.22290 -0.00004 0.00000 -0.00007 -0.00007 2.22283 A8 2.02203 0.00002 0.00000 0.00007 0.00007 2.02210 A9 2.03484 0.00002 0.00000 0.00003 0.00003 2.03487 A10 2.18154 -0.00002 0.00000 -0.00005 -0.00005 2.18149 A11 2.06305 0.00001 0.00000 0.00002 0.00002 2.06307 A12 2.03854 0.00001 0.00000 0.00004 0.00004 2.03858 A13 2.02774 -0.00000 0.00000 0.00006 0.00006 2.02780 A14 2.00487 0.00001 0.00000 0.00009 0.00009 2.00496 A15 1.96025 0.00002 0.00000 -0.00002 -0.00002 1.96024 A16 1.94718 -0.00000 0.00000 0.00010 0.00010 1.94727 A17 1.75075 -0.00001 0.00000 -0.00016 -0.00016 1.75059 A18 1.73354 -0.00001 0.00000 -0.00013 -0.00013 1.73341 A19 3.07323 -0.00001 0.00000 0.00001 0.00001 3.07323 A20 3.10113 0.00003 0.00000 0.00025 0.00025 3.10138 A21 3.20057 0.00000 0.00000 0.00066 0.00066 3.20123 A22 3.14529 -0.00040 0.00000 -0.00009 -0.00009 3.14520 A23 3.10351 -0.00009 0.00000 0.00025 0.00025 3.10376 A24 3.06473 -0.00000 0.00000 0.00209 0.00209 3.06682 D1 2.86451 -0.00002 0.00000 0.00070 0.00070 2.86521 D2 -0.36946 -0.00000 0.00000 0.00110 0.00110 -0.36836 D3 0.47484 -0.00001 0.00000 0.00067 0.00067 0.47551 D4 -2.75914 0.00001 0.00000 0.00108 0.00108 -2.75806 D5 -1.42231 0.00001 0.00000 0.00077 0.00077 -1.42154 D6 1.62690 0.00002 0.00000 0.00117 0.00117 1.62807 D7 -0.04730 0.00003 0.00000 0.00074 0.00074 -0.04655 D8 3.10587 0.00001 0.00000 -0.00018 -0.00018 3.10569 D9 -3.09592 0.00002 0.00000 0.00033 0.00033 -3.09558 D10 0.05725 -0.00001 0.00000 -0.00059 -0.00059 0.05666 D11 0.32108 -0.00001 0.00000 -0.00048 -0.00048 0.32060 D12 2.63875 -0.00000 0.00000 -0.00017 -0.00017 2.63858 D13 -1.68027 -0.00000 0.00000 -0.00030 -0.00030 -1.68057 D14 -2.83195 0.00001 0.00000 0.00044 0.00044 -2.83151 D15 -0.51427 0.00002 0.00000 0.00074 0.00074 -0.51353 D16 1.44989 0.00002 0.00000 0.00062 0.00062 1.45050 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.002807 0.001800 NO RMS Displacement 0.000896 0.001200 YES Predicted change in Energy=-6.912842D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039759 -0.010295 0.009521 2 6 0 -0.027094 -0.044119 1.462257 3 6 0 1.055837 -0.021030 2.275533 4 6 0 2.437677 -0.011863 1.823768 5 1 0 2.601971 0.282171 0.794779 6 1 0 3.132738 0.478647 2.493818 7 1 0 0.891887 -0.018424 3.347035 8 1 0 -0.999369 -0.003616 1.945730 9 6 0 -1.246720 -0.387282 -0.640106 10 7 0 -2.238509 -0.619991 -1.195506 11 1 0 0.837876 -0.410027 -0.496448 12 1 0 0.109801 1.374750 -0.292312 13 6 0 0.330025 2.712313 -0.589044 14 7 0 0.502602 3.805346 -0.934279 15 35 0 3.292964 -1.956734 1.804378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453185 0.000000 3 C 2.516994 1.354507 0.000000 4 C 3.070698 2.491350 1.453842 0.000000 5 H 2.771444 2.732027 2.162196 1.082712 0.000000 6 H 4.059006 3.364809 2.147287 1.082902 1.790823 7 H 3.465116 2.097039 1.083975 2.170219 3.086868 8 H 2.160973 1.086603 2.081573 3.439219 3.791571 9 C 1.421581 2.454624 3.733211 4.448191 4.161669 10 N 2.580372 3.505095 4.822819 5.599335 5.310873 11 H 1.089051 2.172231 2.807616 2.846279 2.293128 12 H 1.425419 2.260628 3.071972 3.437949 2.930257 13 C 2.812047 3.454459 4.025390 4.205353 3.603095 14 N 3.967874 4.565342 5.024949 5.091407 4.450816 15 Br 4.256428 3.846807 2.995609 2.124715 2.551364 6 7 8 9 10 6 H 0.000000 7 H 2.448769 0.000000 8 H 4.196103 2.353874 0.000000 9 C 5.454445 4.539493 2.625820 0.000000 10 N 6.608207 5.549409 3.432601 1.160287 0.000000 11 H 3.872702 3.863759 3.082997 2.089664 3.161789 12 H 4.207572 3.974598 2.852890 2.250748 3.210811 13 C 4.727419 4.823414 3.945711 3.477962 4.250813 14 N 5.453108 5.753469 5.005852 4.552449 5.212056 15 Br 2.536155 3.449928 4.717920 5.389566 6.432991 11 12 13 14 15 11 H 0.000000 12 H 1.938348 0.000000 13 C 3.164726 1.387668 0.000000 14 N 4.251291 2.544447 1.159177 0.000000 15 Br 3.703183 5.062353 6.025568 6.963328 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.558674 0.671356 -0.124643 2 6 0 0.872110 0.526937 1.147961 3 6 0 -0.224206 -0.224204 1.409817 4 6 0 -0.959476 -0.998406 0.423081 5 1 0 -0.437381 -1.214209 -0.500560 6 1 0 -1.458435 -1.876869 0.812976 7 1 0 -0.596306 -0.250151 2.427594 8 1 0 1.341207 1.015512 1.997635 9 6 0 2.463431 1.759887 -0.256572 10 7 0 3.260716 2.595284 -0.369336 11 1 0 0.959252 0.528034 -1.022521 12 1 0 2.384616 -0.488512 -0.190557 13 6 0 3.132774 -1.652884 -0.291159 14 7 0 3.795790 -2.588422 -0.461071 15 35 0 -2.647095 0.049773 -0.330361 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4229070 0.4139694 0.3514452 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 534.7337562110 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 1.558674 0.671356 -0.124643 2 C 2 1.9255 1.100 0.872110 0.526937 1.147961 3 C 3 1.9255 1.100 -0.224206 -0.224204 1.409817 4 C 4 1.9255 1.100 -0.959476 -0.998406 0.423081 5 H 5 1.4430 1.100 -0.437381 -1.214209 -0.500560 6 H 6 1.4430 1.100 -1.458435 -1.876869 0.812976 7 H 7 1.4430 1.100 -0.596306 -0.250151 2.427594 8 H 8 1.4430 1.100 1.341207 1.015512 1.997635 9 C 9 1.9255 1.100 2.463431 1.759887 -0.256572 10 N 10 1.8300 1.100 3.260716 2.595284 -0.369336 11 H 11 1.4430 1.100 0.959252 0.528034 -1.022521 12 H 12 1.4430 1.100 2.384616 -0.488512 -0.190557 13 C 13 1.9255 1.100 3.132774 -1.652884 -0.291159 14 N 14 1.8300 1.100 3.795790 -2.588422 -0.461071 15 Br 15 2.0945 1.100 -2.647095 0.049773 -0.330361 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 7.03D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000152 -0.000010 0.000126 Ang= 0.02 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= 8326668. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 1.36D-15 for 983 640. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 949. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 988 621. Error on total polarization charges = 0.02633 SCF Done: E(RB3LYP) = -2916.06712165 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0015 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 0.000073048 -0.000048598 -0.000095907 2 6 -0.000007045 0.000007381 -0.000009723 3 6 0.000017496 -0.000041732 -0.000000710 4 6 -0.000025959 0.000037336 0.000003068 5 1 0.000002615 0.000002272 0.000003073 6 1 0.000001473 -0.000010770 0.000005713 7 1 -0.000002669 0.000010994 -0.000001198 8 1 0.000000578 0.000000634 -0.000001898 9 6 -0.000182731 0.000090597 0.000276165 10 7 0.000112457 -0.000052288 -0.000170233 11 1 0.000004841 0.000008276 -0.000001777 12 1 -0.000009079 0.000009174 0.000014874 13 6 0.000003622 -0.000000329 -0.000015413 14 7 -0.000000326 -0.000000864 0.000000970 15 35 0.000011681 -0.000012082 -0.000007004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276165 RMS 0.000064086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000394258 RMS 0.000056755 Search for a saddle point. Step number 42 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04222 0.00240 0.00420 0.00729 0.00829 Eigenvalues --- 0.01919 0.02057 0.02705 0.05642 0.06461 Eigenvalues --- 0.07434 0.07546 0.09940 0.14056 0.14899 Eigenvalues --- 0.15890 0.15930 0.15990 0.15996 0.16067 Eigenvalues --- 0.21309 0.21871 0.22003 0.22104 0.23304 Eigenvalues --- 0.25017 0.35058 0.35239 0.35592 0.35661 Eigenvalues --- 0.35680 0.36894 0.37565 0.41361 0.42721 Eigenvalues --- 0.53508 1.04384 1.28102 5.39956 Eigenvectors required to have negative eigenvalues: R13 R4 R11 D1 D2 1 -0.67618 0.64992 0.14104 0.11916 0.10873 A6 D4 R1 D3 A3 1 -0.10273 -0.09093 -0.08931 -0.08050 -0.07553 RFO step: Lambda0=3.840021114D-10 Lambda=-7.66299685D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00075976 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74612 -0.00001 0.00000 -0.00001 -0.00001 2.74611 R2 2.68640 0.00000 0.00000 0.00001 0.00001 2.68641 R3 2.05801 0.00000 0.00000 0.00000 0.00000 2.05801 R4 2.69365 0.00001 0.00000 -0.00014 -0.00014 2.69351 R5 2.55965 0.00001 0.00000 0.00002 0.00002 2.55966 R6 2.05338 -0.00000 0.00000 -0.00000 -0.00000 2.05338 R7 2.74736 -0.00001 0.00000 -0.00007 -0.00007 2.74729 R8 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R9 2.04603 -0.00000 0.00000 -0.00001 -0.00001 2.04602 R10 2.04639 -0.00000 0.00000 -0.00001 -0.00001 2.04638 R11 4.01513 0.00002 0.00000 0.00035 0.00035 4.01548 R12 2.19262 -0.00000 0.00000 -0.00001 -0.00001 2.19262 R13 2.62231 0.00000 0.00000 0.00015 0.00015 2.62246 R14 2.19053 -0.00000 0.00000 -0.00000 -0.00000 2.19052 A1 2.04661 0.00005 0.00000 0.00002 0.00002 2.04663 A2 2.03631 -0.00002 0.00000 -0.00002 -0.00002 2.03629 A3 1.80636 0.00006 0.00000 0.00006 0.00006 1.80641 A4 1.95472 -0.00002 0.00000 -0.00001 -0.00001 1.95471 A5 1.82347 -0.00003 0.00000 -0.00001 -0.00001 1.82346 A6 1.74540 -0.00003 0.00000 -0.00004 -0.00004 1.74536 A7 2.22283 -0.00003 0.00000 -0.00006 -0.00006 2.22278 A8 2.02210 0.00002 0.00000 0.00005 0.00005 2.02215 A9 2.03487 0.00002 0.00000 0.00002 0.00002 2.03489 A10 2.18149 -0.00002 0.00000 -0.00003 -0.00003 2.18146 A11 2.06307 0.00001 0.00000 0.00001 0.00001 2.06308 A12 2.03858 0.00001 0.00000 0.00003 0.00003 2.03860 A13 2.02780 -0.00000 0.00000 0.00005 0.00005 2.02785 A14 2.00496 0.00000 0.00000 0.00005 0.00005 2.00501 A15 1.96024 0.00002 0.00000 0.00001 0.00001 1.96025 A16 1.94727 -0.00000 0.00000 0.00007 0.00007 1.94734 A17 1.75059 -0.00001 0.00000 -0.00013 -0.00013 1.75046 A18 1.73341 -0.00001 0.00000 -0.00010 -0.00010 1.73330 A19 3.07323 -0.00001 0.00000 -0.00000 -0.00000 3.07323 A20 3.10138 0.00002 0.00000 -0.00002 -0.00002 3.10136 A21 3.20123 0.00000 0.00000 -0.00023 -0.00023 3.20099 A22 3.14520 -0.00039 0.00000 -0.00004 -0.00004 3.14516 A23 3.10376 -0.00007 0.00000 -0.00012 -0.00012 3.10364 A24 3.06682 -0.00001 0.00000 0.00030 0.00030 3.06712 D1 2.86521 -0.00002 0.00000 0.00038 0.00038 2.86559 D2 -0.36836 -0.00001 0.00000 0.00065 0.00065 -0.36772 D3 0.47551 -0.00001 0.00000 0.00039 0.00039 0.47590 D4 -2.75806 0.00000 0.00000 0.00066 0.00066 -2.75740 D5 -1.42154 0.00001 0.00000 0.00041 0.00041 -1.42113 D6 1.62807 0.00001 0.00000 0.00068 0.00068 1.62876 D7 -0.04655 0.00002 0.00000 0.00051 0.00051 -0.04604 D8 3.10569 0.00001 0.00000 -0.00009 -0.00009 3.10560 D9 -3.09558 0.00001 0.00000 0.00024 0.00024 -3.09535 D10 0.05666 0.00000 0.00000 -0.00036 -0.00036 0.05630 D11 0.32060 0.00000 0.00000 0.00003 0.00003 0.32063 D12 2.63858 0.00000 0.00000 0.00025 0.00025 2.63883 D13 -1.68057 0.00001 0.00000 0.00016 0.00016 -1.68041 D14 -2.83151 0.00001 0.00000 0.00063 0.00063 -2.83089 D15 -0.51353 0.00001 0.00000 0.00085 0.00085 -0.51268 D16 1.45050 0.00001 0.00000 0.00076 0.00076 1.45126 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.002435 0.001800 NO RMS Displacement 0.000760 0.001200 YES Predicted change in Energy=-3.812298D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039960 -0.010553 0.009648 2 6 0 -0.027310 -0.044382 1.462379 3 6 0 1.055662 -0.021188 2.275613 4 6 0 2.437426 -0.011279 1.823749 5 1 0 2.601575 0.283263 0.794886 6 1 0 3.132422 0.479009 2.494020 7 1 0 0.891767 -0.018513 3.347122 8 1 0 -0.999581 -0.004240 1.945883 9 6 0 -1.247018 -0.387200 -0.640008 10 7 0 -2.238832 -0.619638 -1.195469 11 1 0 0.837567 -0.410549 -0.496300 12 1 0 0.110027 1.374355 -0.292247 13 6 0 0.330800 2.711866 -0.589165 14 7 0 0.503890 3.804888 -0.934173 15 35 0 3.293494 -1.955996 1.803182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453180 0.000000 3 C 2.516962 1.354516 0.000000 4 C 3.070570 2.491306 1.453806 0.000000 5 H 2.771396 2.732020 2.162196 1.082709 0.000000 6 H 4.059037 3.364837 2.147285 1.082897 1.790857 7 H 3.465098 2.097052 1.083974 2.170202 3.086813 8 H 2.160999 1.086600 2.081594 3.439184 3.791540 9 C 1.421586 2.454637 3.733249 4.448206 4.161744 10 N 2.580374 3.505126 4.822887 5.599389 5.310959 11 H 1.089052 2.172214 2.807609 2.846329 2.293526 12 H 1.425345 2.260617 3.071754 3.437180 2.929190 13 C 2.812047 3.454559 4.025166 4.204229 3.601407 14 N 3.967891 4.565360 5.024544 5.089973 4.448794 15 Br 4.255987 3.846836 2.995758 2.124900 2.551410 6 7 8 9 10 6 H 0.000000 7 H 2.448642 0.000000 8 H 4.196122 2.353906 0.000000 9 C 5.454534 4.539552 2.625779 0.000000 10 N 6.608307 5.549516 3.432572 1.160284 0.000000 11 H 3.872943 3.863744 3.082930 2.089664 3.161770 12 H 4.207113 3.974443 2.853240 2.250686 3.210757 13 C 4.726602 4.823277 3.946342 3.477975 4.250828 14 N 5.451895 5.753114 5.006456 4.552562 5.212220 15 Br 2.536228 3.450490 4.718073 5.389485 6.433070 11 12 13 14 15 11 H 0.000000 12 H 1.938256 0.000000 13 C 3.164635 1.387745 0.000000 14 N 4.251233 2.544541 1.159175 0.000000 15 Br 3.702377 5.061277 6.024103 6.961522 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.558586 0.671532 -0.124541 2 6 0 0.872214 0.527691 1.148226 3 6 0 -0.224192 -0.223199 1.410470 4 6 0 -0.959301 -0.998063 0.424187 5 1 0 -0.437086 -1.214616 -0.499206 6 1 0 -1.458595 -1.876090 0.814621 7 1 0 -0.596125 -0.248826 2.428314 8 1 0 1.341355 1.016698 1.997626 9 6 0 2.463863 1.759587 -0.256882 10 7 0 3.261535 2.594558 -0.370035 11 1 0 0.958888 0.528351 -1.022258 12 1 0 2.383888 -0.488697 -0.190499 13 6 0 3.131420 -1.653548 -0.291276 14 7 0 3.793714 -2.589624 -0.461029 15 35 0 -2.646703 0.049847 -0.330636 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4224442 0.4140799 0.3515298 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 534.7440847430 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 1.558586 0.671532 -0.124541 2 C 2 1.9255 1.100 0.872214 0.527691 1.148226 3 C 3 1.9255 1.100 -0.224192 -0.223199 1.410470 4 C 4 1.9255 1.100 -0.959301 -0.998063 0.424187 5 H 5 1.4430 1.100 -0.437086 -1.214616 -0.499206 6 H 6 1.4430 1.100 -1.458595 -1.876090 0.814621 7 H 7 1.4430 1.100 -0.596125 -0.248826 2.428314 8 H 8 1.4430 1.100 1.341355 1.016698 1.997626 9 C 9 1.9255 1.100 2.463863 1.759587 -0.256882 10 N 10 1.8300 1.100 3.261535 2.594558 -0.370035 11 H 11 1.4430 1.100 0.958888 0.528351 -1.022258 12 H 12 1.4430 1.100 2.383888 -0.488697 -0.190499 13 C 13 1.9255 1.100 3.131420 -1.653548 -0.291276 14 N 14 1.8300 1.100 3.793714 -2.589624 -0.461029 15 Br 15 2.0945 1.100 -2.646703 0.049847 -0.330636 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 7.02D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000145 -0.000007 0.000101 Ang= 0.02 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= 8326668. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1454 162. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 914. Iteration 1 A^-1*A deviation from orthogonality is 1.42D-15 for 1262 1049. Error on total polarization charges = 0.02633 SCF Done: E(RB3LYP) = -2916.06712176 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0015 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 0.000071377 -0.000041686 -0.000094093 2 6 -0.000005008 -0.000015732 -0.000006824 3 6 0.000011210 -0.000005754 -0.000000830 4 6 -0.000016960 0.000015533 0.000002104 5 1 0.000001743 0.000003537 0.000002574 6 1 -0.000000385 -0.000007110 0.000004891 7 1 -0.000002243 -0.000003517 -0.000001065 8 1 0.000000887 0.000009070 -0.000001825 9 6 -0.000181235 0.000086900 0.000273964 10 7 0.000111330 -0.000051878 -0.000168750 11 1 0.000005827 0.000010391 -0.000002068 12 1 -0.000006510 0.000006391 0.000007419 13 6 -0.000000314 -0.000003101 -0.000006377 14 7 0.000001672 0.000003334 -0.000003129 15 35 0.000008612 -0.000006377 -0.000005990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273964 RMS 0.000062614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000390650 RMS 0.000055947 Search for a saddle point. Step number 43 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.04230 0.00207 0.00445 0.00602 0.00832 Eigenvalues --- 0.01595 0.02056 0.02708 0.05603 0.06439 Eigenvalues --- 0.07429 0.07540 0.09896 0.14050 0.14893 Eigenvalues --- 0.15889 0.15927 0.15990 0.15996 0.16057 Eigenvalues --- 0.21299 0.21868 0.22002 0.22103 0.23291 Eigenvalues --- 0.25015 0.35058 0.35239 0.35592 0.35661 Eigenvalues --- 0.35680 0.36878 0.37564 0.41360 0.42590 Eigenvalues --- 0.53508 1.04409 1.28100 5.38496 Eigenvectors required to have negative eigenvalues: R13 R4 R11 D1 D2 1 -0.67669 0.65168 0.14088 0.11243 0.10853 A6 D4 R1 D3 A3 1 -0.10225 -0.09134 -0.08944 -0.08744 -0.07438 RFO step: Lambda0=1.256913185D-10 Lambda=-1.49351462D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00269480 RMS(Int)= 0.00000403 Iteration 2 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74611 -0.00001 0.00000 -0.00002 -0.00002 2.74609 R2 2.68641 0.00000 0.00000 0.00003 0.00003 2.68643 R3 2.05801 0.00000 0.00000 0.00000 0.00000 2.05801 R4 2.69351 0.00000 0.00000 -0.00032 -0.00032 2.69319 R5 2.55966 0.00000 0.00000 0.00003 0.00003 2.55970 R6 2.05338 -0.00000 0.00000 -0.00001 -0.00001 2.05337 R7 2.74729 -0.00000 0.00000 -0.00012 -0.00012 2.74717 R8 2.04841 -0.00000 0.00000 -0.00001 -0.00001 2.04841 R9 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04601 R10 2.04638 -0.00000 0.00000 -0.00002 -0.00002 2.04636 R11 4.01548 0.00001 0.00000 0.00064 0.00064 4.01612 R12 2.19262 -0.00000 0.00000 -0.00001 -0.00001 2.19261 R13 2.62246 0.00000 0.00000 0.00031 0.00031 2.62277 R14 2.19052 0.00000 0.00000 -0.00000 -0.00000 2.19052 A1 2.04663 0.00004 0.00000 0.00002 0.00002 2.04665 A2 2.03629 -0.00002 0.00000 -0.00005 -0.00005 2.03625 A3 1.80641 0.00006 0.00000 0.00006 0.00006 1.80648 A4 1.95471 -0.00002 0.00000 -0.00001 -0.00001 1.95470 A5 1.82346 -0.00003 0.00000 0.00001 0.00001 1.82347 A6 1.74536 -0.00003 0.00000 -0.00003 -0.00003 1.74533 A7 2.22278 -0.00003 0.00000 -0.00015 -0.00015 2.22263 A8 2.02215 0.00002 0.00000 0.00012 0.00012 2.02226 A9 2.03489 0.00001 0.00000 0.00006 0.00006 2.03495 A10 2.18146 -0.00002 0.00000 -0.00007 -0.00007 2.18140 A11 2.06308 0.00001 0.00000 0.00002 0.00002 2.06310 A12 2.03860 0.00001 0.00000 0.00005 0.00005 2.03865 A13 2.02785 -0.00000 0.00000 0.00010 0.00010 2.02795 A14 2.00501 0.00000 0.00000 0.00006 0.00006 2.00507 A15 1.96025 0.00002 0.00000 0.00007 0.00007 1.96032 A16 1.94734 0.00000 0.00000 0.00012 0.00012 1.94746 A17 1.75046 -0.00001 0.00000 -0.00028 -0.00028 1.75018 A18 1.73330 -0.00001 0.00000 -0.00017 -0.00017 1.73313 A19 3.07323 -0.00001 0.00000 -0.00001 -0.00001 3.07322 A20 3.10136 0.00002 0.00000 -0.00062 -0.00062 3.10074 A21 3.20099 0.00000 0.00000 -0.00200 -0.00200 3.19899 A22 3.14516 -0.00039 0.00000 0.00009 0.00009 3.14525 A23 3.10364 -0.00006 0.00000 -0.00115 -0.00115 3.10249 A24 3.06712 -0.00002 0.00000 -0.00352 -0.00352 3.06359 D1 2.86559 -0.00002 0.00000 0.00084 0.00084 2.86643 D2 -0.36772 -0.00002 0.00000 0.00119 0.00119 -0.36652 D3 0.47590 -0.00001 0.00000 0.00089 0.00089 0.47679 D4 -2.75740 -0.00000 0.00000 0.00124 0.00124 -2.75616 D5 -1.42113 0.00001 0.00000 0.00091 0.00091 -1.42022 D6 1.62876 0.00001 0.00000 0.00126 0.00126 1.63001 D7 -0.04604 0.00001 0.00000 0.00073 0.00073 -0.04531 D8 3.10560 0.00001 0.00000 0.00005 0.00005 3.10565 D9 -3.09535 0.00001 0.00000 0.00037 0.00037 -3.09497 D10 0.05630 0.00001 0.00000 -0.00031 -0.00031 0.05599 D11 0.32063 0.00001 0.00000 0.00099 0.00099 0.32162 D12 2.63883 0.00001 0.00000 0.00136 0.00136 2.64019 D13 -1.68041 0.00001 0.00000 0.00123 0.00123 -1.67918 D14 -2.83089 0.00001 0.00000 0.00166 0.00166 -2.82922 D15 -0.51268 0.00000 0.00000 0.00203 0.00203 -0.51065 D16 1.45126 0.00001 0.00000 0.00190 0.00190 1.45316 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.012141 0.001800 NO RMS Displacement 0.002696 0.001200 NO Predicted change in Energy=-7.461288D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040700 -0.011042 0.010095 2 6 0 -0.027992 -0.045304 1.462803 3 6 0 1.055112 -0.021484 2.275869 4 6 0 2.436689 -0.009463 1.823691 5 1 0 2.600407 0.287089 0.795344 6 1 0 3.131504 0.479918 2.494796 7 1 0 0.891421 -0.019305 3.347407 8 1 0 -1.000243 -0.006435 1.946441 9 6 0 -1.247799 -0.387440 -0.639662 10 7 0 -2.239607 -0.619658 -1.195211 11 1 0 0.836792 -0.410980 -0.495962 12 1 0 0.109401 1.373757 -0.291449 13 6 0 0.331943 2.711073 -0.588703 14 7 0 0.510315 3.802772 -0.935203 15 35 0 3.294687 -1.953653 1.798866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453167 0.000000 3 C 2.516873 1.354533 0.000000 4 C 3.070276 2.491221 1.453741 0.000000 5 H 2.771452 2.732118 2.162200 1.082703 0.000000 6 H 4.059269 3.365009 2.147262 1.082886 1.790918 7 H 3.465050 2.097076 1.083970 2.170175 3.086671 8 H 2.161060 1.086595 2.081642 3.439125 3.791551 9 C 1.421600 2.454657 3.733316 4.448194 4.162081 10 N 2.580381 3.505162 4.823006 5.599451 5.311331 11 H 1.089053 2.172172 2.807565 2.846345 2.294582 12 H 1.425176 2.260533 3.071187 3.435606 2.926956 13 C 2.811997 3.454829 4.024377 4.201299 3.596833 14 N 3.967667 4.565950 5.023219 5.084836 4.441093 15 Br 4.254204 3.846418 2.996082 2.125242 2.551472 6 7 8 9 10 6 H 0.000000 7 H 2.448293 0.000000 8 H 4.196256 2.353989 0.000000 9 C 5.454854 4.539659 2.625715 0.000000 10 N 6.608635 5.549697 3.432499 1.160277 0.000000 11 H 3.873504 3.863661 3.082805 2.089671 3.161760 12 H 4.206568 3.974097 2.853839 2.250569 3.210659 13 C 4.724781 4.822959 3.947977 3.478356 4.251410 14 N 5.447650 5.752762 5.009563 4.553700 5.214170 15 Br 2.536378 3.451864 4.718035 5.388286 6.432142 11 12 13 14 15 11 H 0.000000 12 H 1.938095 0.000000 13 C 3.163967 1.387911 0.000000 14 N 4.249145 2.544654 1.159175 0.000000 15 Br 3.699638 5.058372 6.019801 6.954445 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.558401 0.671833 -0.123968 2 6 0 0.872303 0.530290 1.149189 3 6 0 -0.224162 -0.220071 1.412790 4 6 0 -0.958852 -0.997106 0.428001 5 1 0 -0.436055 -1.216523 -0.494379 6 1 0 -1.459343 -1.873579 0.820362 7 1 0 -0.596028 -0.243964 2.430698 8 1 0 1.341424 1.020947 1.997640 9 6 0 2.464602 1.758922 -0.258074 10 7 0 3.262972 2.593020 -0.372652 11 1 0 0.958248 0.528013 -1.021280 12 1 0 2.382543 -0.489082 -0.188745 13 6 0 3.128021 -1.655436 -0.289621 14 7 0 3.785864 -2.594088 -0.462433 15 35 0 -2.644987 0.050031 -0.331675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4204052 0.4145546 0.3518691 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 534.7981365014 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 1.558401 0.671833 -0.123968 2 C 2 1.9255 1.100 0.872303 0.530290 1.149189 3 C 3 1.9255 1.100 -0.224162 -0.220071 1.412790 4 C 4 1.9255 1.100 -0.958852 -0.997106 0.428001 5 H 5 1.4430 1.100 -0.436055 -1.216523 -0.494379 6 H 6 1.4430 1.100 -1.459343 -1.873579 0.820362 7 H 7 1.4430 1.100 -0.596028 -0.243964 2.430698 8 H 8 1.4430 1.100 1.341424 1.020947 1.997640 9 C 9 1.9255 1.100 2.464602 1.758922 -0.258074 10 N 10 1.8300 1.100 3.262972 2.593020 -0.372652 11 H 11 1.4430 1.100 0.958248 0.528013 -1.021280 12 H 12 1.4430 1.100 2.382543 -0.489082 -0.188745 13 C 13 1.9255 1.100 3.128021 -1.655436 -0.289621 14 N 14 1.8300 1.100 3.785864 -2.594088 -0.462433 15 Br 15 2.0945 1.100 -2.644987 0.050031 -0.331675 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 7.01D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000487 -0.000015 0.000302 Ang= 0.07 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= 8316675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 770. Iteration 1 A*A^-1 deviation from orthogonality is 1.42D-15 for 1005 610. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 770. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1143 556. Error on total polarization charges = 0.02633 SCF Done: E(RB3LYP) = -2916.06712205 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0015 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 0.000070462 -0.000029467 -0.000096951 2 6 -0.000001338 -0.000035485 0.000001336 3 6 -0.000001906 0.000033481 -0.000001596 4 6 0.000001237 -0.000016206 0.000000151 5 1 -0.000000544 0.000003199 0.000001656 6 1 -0.000003631 0.000001853 0.000001799 7 1 -0.000001659 -0.000024294 -0.000001014 8 1 0.000001147 0.000018750 -0.000002049 9 6 -0.000180822 0.000084016 0.000269238 10 7 0.000111185 -0.000051634 -0.000165310 11 1 0.000006248 0.000012071 -0.000001864 12 1 -0.000006883 -0.000000126 0.000005656 13 6 -0.000001054 -0.000012744 0.000000653 14 7 0.000004552 0.000012873 -0.000009295 15 35 0.000003008 0.000003711 -0.000002412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269238 RMS 0.000062219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385812 RMS 0.000055375 Search for a saddle point. Step number 44 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.04260 0.00065 0.00440 0.00532 0.00802 Eigenvalues --- 0.01606 0.02058 0.02711 0.05561 0.06433 Eigenvalues --- 0.07425 0.07535 0.09860 0.14048 0.14890 Eigenvalues --- 0.15888 0.15927 0.15990 0.15996 0.16057 Eigenvalues --- 0.21293 0.21865 0.22001 0.22103 0.23281 Eigenvalues --- 0.25015 0.35058 0.35238 0.35592 0.35661 Eigenvalues --- 0.35680 0.36872 0.37564 0.41359 0.42496 Eigenvalues --- 0.53505 1.04418 1.28100 5.36926 Eigenvectors required to have negative eigenvalues: R13 R4 R11 D4 D3 1 -0.67791 0.65357 0.14034 -0.10671 -0.10265 A6 D1 D2 R1 A3 1 -0.10044 0.09757 0.09352 -0.08988 -0.07416 RFO step: Lambda0=3.974456597D-10 Lambda=-3.51636427D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00834425 RMS(Int)= 0.00006202 Iteration 2 RMS(Cart)= 0.00006757 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74609 -0.00001 0.00000 -0.00004 -0.00004 2.74604 R2 2.68643 0.00000 0.00000 0.00005 0.00005 2.68648 R3 2.05801 0.00000 0.00000 -0.00000 -0.00000 2.05801 R4 2.69319 -0.00000 0.00000 -0.00050 -0.00050 2.69269 R5 2.55970 -0.00000 0.00000 0.00005 0.00005 2.55974 R6 2.05337 -0.00000 0.00000 -0.00002 -0.00002 2.05334 R7 2.74717 0.00001 0.00000 -0.00014 -0.00014 2.74703 R8 2.04841 -0.00000 0.00000 -0.00001 -0.00001 2.04839 R9 2.04601 0.00000 0.00000 -0.00002 -0.00002 2.04600 R10 2.04636 -0.00000 0.00000 -0.00002 -0.00002 2.04634 R11 4.01612 -0.00000 0.00000 0.00085 0.00085 4.01698 R12 2.19261 -0.00001 0.00000 -0.00002 -0.00002 2.19258 R13 2.62277 0.00000 0.00000 0.00024 0.00024 2.62302 R14 2.19052 0.00002 0.00000 0.00003 0.00003 2.19055 A1 2.04665 0.00004 0.00000 0.00011 0.00011 2.04676 A2 2.03625 -0.00002 0.00000 -0.00010 -0.00010 2.03614 A3 1.80648 0.00006 0.00000 -0.00008 -0.00008 1.80640 A4 1.95470 -0.00002 0.00000 -0.00002 -0.00002 1.95468 A5 1.82347 -0.00002 0.00000 0.00015 0.00015 1.82362 A6 1.74533 -0.00003 0.00000 -0.00005 -0.00005 1.74528 A7 2.22263 -0.00003 0.00000 -0.00034 -0.00034 2.22229 A8 2.02226 0.00002 0.00000 0.00024 0.00024 2.02250 A9 2.03495 0.00002 0.00000 0.00012 0.00012 2.03507 A10 2.18140 -0.00002 0.00000 -0.00015 -0.00015 2.18125 A11 2.06310 0.00001 0.00000 0.00005 0.00005 2.06315 A12 2.03865 0.00001 0.00000 0.00011 0.00011 2.03876 A13 2.02795 -0.00000 0.00000 0.00008 0.00008 2.02804 A14 2.00507 -0.00000 0.00000 0.00010 0.00010 2.00517 A15 1.96032 0.00002 0.00000 0.00020 0.00020 1.96051 A16 1.94746 0.00000 0.00000 0.00016 0.00016 1.94762 A17 1.75018 -0.00001 0.00000 -0.00041 -0.00041 1.74977 A18 1.73313 -0.00000 0.00000 -0.00023 -0.00023 1.73290 A19 3.07322 -0.00001 0.00000 0.00001 0.00001 3.07323 A20 3.10074 0.00002 0.00000 -0.00242 -0.00242 3.09832 A21 3.19899 0.00001 0.00000 -0.00649 -0.00649 3.19250 A22 3.14525 -0.00039 0.00000 0.00051 0.00051 3.14576 A23 3.10249 -0.00006 0.00000 -0.00469 -0.00469 3.09781 A24 3.06359 -0.00002 0.00000 -0.01752 -0.01752 3.04607 D1 2.86643 -0.00002 0.00000 0.00196 0.00196 2.86839 D2 -0.36652 -0.00002 0.00000 0.00224 0.00224 -0.36428 D3 0.47679 -0.00000 0.00000 0.00199 0.00199 0.47878 D4 -2.75616 -0.00000 0.00000 0.00227 0.00227 -2.75389 D5 -1.42022 0.00001 0.00000 0.00214 0.00214 -1.41808 D6 1.63001 0.00001 0.00000 0.00242 0.00242 1.63243 D7 -0.04531 0.00001 0.00000 0.00116 0.00116 -0.04415 D8 3.10565 0.00002 0.00000 0.00046 0.00046 3.10610 D9 -3.09497 0.00001 0.00000 0.00088 0.00088 -3.09410 D10 0.05599 0.00002 0.00000 0.00017 0.00017 0.05616 D11 0.32162 0.00001 0.00000 0.00166 0.00166 0.32327 D12 2.64019 0.00000 0.00000 0.00209 0.00209 2.64228 D13 -1.67918 0.00001 0.00000 0.00199 0.00199 -1.67719 D14 -2.82922 -0.00000 0.00000 0.00235 0.00235 -2.82687 D15 -0.51065 -0.00001 0.00000 0.00279 0.00279 -0.50786 D16 1.45316 -0.00000 0.00000 0.00269 0.00269 1.45585 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.041063 0.001800 NO RMS Displacement 0.008356 0.001200 NO Predicted change in Energy=-1.756194D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043208 -0.011731 0.011349 2 6 0 -0.029980 -0.048435 1.463968 3 6 0 1.053583 -0.022814 2.276413 4 6 0 2.434673 -0.004597 1.823192 5 1 0 2.596707 0.296761 0.795984 6 1 0 3.128655 0.483727 2.495908 7 1 0 0.890622 -0.023364 3.348057 8 1 0 -1.002087 -0.013519 1.948171 9 6 0 -1.250118 -0.388174 -0.638785 10 7 0 -2.241791 -0.620384 -1.194553 11 1 0 0.834533 -0.410014 -0.495580 12 1 0 0.105684 1.373458 -0.287743 13 6 0 0.333579 2.709932 -0.585329 14 7 0 0.532045 3.795314 -0.940683 15 35 0 3.299032 -1.946315 1.788752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453144 0.000000 3 C 2.516662 1.354559 0.000000 4 C 3.069645 2.491079 1.453668 0.000000 5 H 2.771276 2.732187 2.162181 1.082695 0.000000 6 H 4.059462 3.365274 2.147251 1.082875 1.790996 7 H 3.464938 2.097123 1.083964 2.170174 3.086467 8 H 2.161188 1.086583 2.081731 3.439042 3.791454 9 C 1.421624 2.454737 3.733484 4.448162 4.162422 10 N 2.580392 3.505278 4.823295 5.599580 5.311728 11 H 1.089052 2.172084 2.807463 2.846316 2.296285 12 H 1.424912 2.260239 3.069688 3.432094 2.922146 13 C 2.811662 3.455486 4.021924 4.193356 3.585132 14 N 3.966216 4.568657 5.019941 5.069351 4.417999 15 Br 4.251159 3.845745 2.996617 2.125694 2.551517 6 7 8 9 10 6 H 0.000000 7 H 2.447874 0.000000 8 H 4.196462 2.354171 0.000000 9 C 5.455288 4.539908 2.625686 0.000000 10 N 6.609104 5.550112 3.432472 1.160265 0.000000 11 H 3.874373 3.863442 3.082580 2.089678 3.161738 12 H 4.204603 3.973195 2.854851 2.250506 3.210662 13 C 4.718311 4.822108 3.952190 3.479830 4.253785 14 N 5.433153 5.753622 5.020582 4.557282 5.220823 15 Br 2.536573 3.453927 4.718129 5.386605 6.431091 11 12 13 14 15 11 H 0.000000 12 H 1.937832 0.000000 13 C 3.161183 1.388040 0.000000 14 N 4.239623 2.544307 1.159189 0.000000 15 Br 3.694882 5.052742 6.009228 6.933422 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.559425 0.672208 -0.122439 2 6 0 0.872679 0.539140 1.151256 3 6 0 -0.224290 -0.209164 1.418707 4 6 0 -0.957578 -0.992996 0.438377 5 1 0 -0.432940 -1.220377 -0.481015 6 1 0 -1.460484 -1.865501 0.836420 7 1 0 -0.597200 -0.226290 2.436362 8 1 0 1.341295 1.035137 1.996862 9 6 0 2.468083 1.756539 -0.262377 10 7 0 3.268325 2.588191 -0.381467 11 1 0 0.959114 0.524794 -1.019060 12 1 0 2.380669 -0.490783 -0.180624 13 6 0 3.119248 -1.661777 -0.280275 14 7 0 3.761268 -2.608597 -0.467521 15 35 0 -2.640657 0.050347 -0.334444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4145246 0.4158130 0.3527331 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 534.9347213369 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 1.559425 0.672208 -0.122439 2 C 2 1.9255 1.100 0.872679 0.539140 1.151256 3 C 3 1.9255 1.100 -0.224290 -0.209164 1.418707 4 C 4 1.9255 1.100 -0.957578 -0.992996 0.438377 5 H 5 1.4430 1.100 -0.432940 -1.220377 -0.481015 6 H 6 1.4430 1.100 -1.460484 -1.865501 0.836420 7 H 7 1.4430 1.100 -0.597200 -0.226290 2.436362 8 H 8 1.4430 1.100 1.341295 1.035137 1.996862 9 C 9 1.9255 1.100 2.468083 1.756539 -0.262377 10 N 10 1.8300 1.100 3.268325 2.588191 -0.381467 11 H 11 1.4430 1.100 0.959114 0.524794 -1.019060 12 H 12 1.4430 1.100 2.380669 -0.490783 -0.180624 13 C 13 1.9255 1.100 3.119248 -1.661777 -0.280275 14 N 14 1.8300 1.100 3.761268 -2.608597 -0.467521 15 Br 15 2.0945 1.100 -2.640657 0.050347 -0.334444 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 6.99D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001702 -0.000039 0.000968 Ang= 0.22 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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= 8316675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 1180 570. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 604. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 1144 557. Error on total polarization charges = 0.02630 SCF Done: E(RB3LYP) = -2916.06712274 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0015 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 0.000071238 -0.000006678 -0.000118499 2 6 0.000005884 -0.000041379 0.000017225 3 6 -0.000019039 0.000065703 -0.000002541 4 6 0.000028403 -0.000060594 -0.000003801 5 1 -0.000004524 0.000004657 0.000000542 6 1 -0.000012264 0.000014528 -0.000002133 7 1 0.000000151 -0.000040460 -0.000000645 8 1 0.000000581 0.000020537 -0.000002536 9 6 -0.000176199 0.000085187 0.000263531 10 7 0.000107550 -0.000051754 -0.000157792 11 1 0.000003971 0.000009126 -0.000000374 12 1 -0.000018980 -0.000016417 0.000034781 13 6 0.000021304 -0.000028002 -0.000025443 14 7 0.000000859 0.000027515 -0.000007222 15 35 -0.000008935 0.000018031 0.000004907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263531 RMS 0.000064086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000373558 RMS 0.000054712 Search for a saddle point. Step number 45 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04288 0.00102 0.00413 0.00436 0.00835 Eigenvalues --- 0.01617 0.02059 0.02708 0.05512 0.06427 Eigenvalues --- 0.07422 0.07531 0.09827 0.14049 0.14887 Eigenvalues --- 0.15887 0.15926 0.15989 0.15996 0.16057 Eigenvalues --- 0.21286 0.21861 0.22000 0.22103 0.23267 Eigenvalues --- 0.25015 0.35058 0.35238 0.35592 0.35660 Eigenvalues --- 0.35680 0.36869 0.37564 0.41351 0.42367 Eigenvalues --- 0.53502 1.04345 1.28099 5.35439 Eigenvectors required to have negative eigenvalues: R13 R4 R11 D4 D3 1 0.67764 -0.65409 -0.14069 0.11790 0.11277 A6 R1 D1 D2 A3 1 0.09882 0.09022 -0.08770 -0.08258 0.07453 RFO step: Lambda0=1.396910943D-08 Lambda=-1.13009817D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00265710 RMS(Int)= 0.00000417 Iteration 2 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74604 0.00000 0.00000 0.00001 0.00001 2.74605 R2 2.68648 0.00000 0.00000 -0.00004 -0.00004 2.68644 R3 2.05801 -0.00000 0.00000 -0.00001 -0.00001 2.05800 R4 2.69269 -0.00002 0.00000 0.00046 0.00046 2.69316 R5 2.55974 -0.00001 0.00000 -0.00003 -0.00003 2.55972 R6 2.05334 -0.00000 0.00000 0.00001 0.00001 2.05335 R7 2.74703 0.00001 0.00000 0.00009 0.00009 2.74712 R8 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04840 R9 2.04600 0.00000 0.00000 0.00001 0.00001 2.04601 R10 2.04634 -0.00000 0.00000 0.00001 0.00001 2.04635 R11 4.01698 -0.00002 0.00000 -0.00054 -0.00054 4.01644 R12 2.19258 -0.00001 0.00000 0.00001 0.00001 2.19260 R13 2.62302 0.00001 0.00000 -0.00049 -0.00049 2.62253 R14 2.19055 0.00003 0.00000 0.00000 0.00000 2.19055 A1 2.04676 0.00003 0.00000 -0.00002 -0.00002 2.04674 A2 2.03614 -0.00002 0.00000 0.00005 0.00005 2.03620 A3 1.80640 0.00006 0.00000 0.00003 0.00003 1.80643 A4 1.95468 -0.00002 0.00000 0.00001 0.00001 1.95470 A5 1.82362 -0.00002 0.00000 -0.00008 -0.00008 1.82353 A6 1.74528 -0.00003 0.00000 -0.00002 -0.00002 1.74526 A7 2.22229 -0.00003 0.00000 0.00015 0.00015 2.22244 A8 2.02250 0.00002 0.00000 -0.00011 -0.00011 2.02239 A9 2.03507 0.00002 0.00000 -0.00005 -0.00005 2.03502 A10 2.18125 -0.00002 0.00000 0.00005 0.00005 2.18129 A11 2.06315 0.00001 0.00000 -0.00001 -0.00001 2.06314 A12 2.03876 0.00001 0.00000 -0.00004 -0.00004 2.03872 A13 2.02804 -0.00001 0.00000 -0.00009 -0.00009 2.02795 A14 2.00517 -0.00001 0.00000 -0.00008 -0.00008 2.00509 A15 1.96051 0.00001 0.00000 -0.00006 -0.00006 1.96046 A16 1.94762 0.00000 0.00000 -0.00011 -0.00011 1.94751 A17 1.74977 0.00000 0.00000 0.00026 0.00026 1.75003 A18 1.73290 0.00001 0.00000 0.00016 0.00016 1.73306 A19 3.07323 -0.00000 0.00000 0.00001 0.00001 3.07324 A20 3.09832 0.00003 0.00000 0.00066 0.00066 3.09898 A21 3.19250 0.00001 0.00000 0.00162 0.00162 3.19412 A22 3.14576 -0.00037 0.00000 -0.00016 -0.00016 3.14560 A23 3.09781 -0.00008 0.00000 0.00109 0.00109 3.09890 A24 3.04607 0.00001 0.00000 0.00413 0.00413 3.05021 D1 2.86839 -0.00002 0.00000 -0.00103 -0.00103 2.86736 D2 -0.36428 -0.00002 0.00000 -0.00115 -0.00115 -0.36543 D3 0.47878 -0.00000 0.00000 -0.00110 -0.00110 0.47768 D4 -2.75389 -0.00000 0.00000 -0.00122 -0.00122 -2.75511 D5 -1.41808 0.00001 0.00000 -0.00112 -0.00112 -1.41920 D6 1.63243 0.00001 0.00000 -0.00124 -0.00124 1.63120 D7 -0.04415 0.00000 0.00000 -0.00038 -0.00038 -0.04453 D8 3.10610 0.00002 0.00000 -0.00012 -0.00012 3.10598 D9 -3.09410 0.00000 0.00000 -0.00026 -0.00026 -3.09436 D10 0.05616 0.00002 0.00000 0.00000 0.00000 0.05616 D11 0.32327 0.00001 0.00000 -0.00100 -0.00100 0.32227 D12 2.64228 -0.00001 0.00000 -0.00135 -0.00135 2.64094 D13 -1.67719 0.00000 0.00000 -0.00124 -0.00124 -1.67843 D14 -2.82687 -0.00000 0.00000 -0.00126 -0.00126 -2.82813 D15 -0.50786 -0.00002 0.00000 -0.00161 -0.00161 -0.50947 D16 1.45585 -0.00001 0.00000 -0.00149 -0.00149 1.45435 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.012116 0.001800 NO RMS Displacement 0.002657 0.001200 NO Predicted change in Energy=-4.952035D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042459 -0.011252 0.010973 2 6 0 -0.029308 -0.047449 1.463609 3 6 0 1.054121 -0.022633 2.276232 4 6 0 2.435383 -0.006419 1.823310 5 1 0 2.597854 0.293148 0.795642 6 1 0 3.129537 0.482661 2.495309 7 1 0 0.890957 -0.022525 3.347847 8 1 0 -1.001446 -0.011263 1.947668 9 6 0 -1.249317 -0.387951 -0.639063 10 7 0 -2.240956 -0.620412 -1.194803 11 1 0 0.835322 -0.409614 -0.495817 12 1 0 0.106315 1.374079 -0.288692 13 6 0 0.332415 2.710605 -0.586213 14 7 0 0.525633 3.797587 -0.939566 15 35 0 3.297877 -1.948716 1.792685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453147 0.000000 3 C 2.516747 1.354545 0.000000 4 C 3.069901 2.491138 1.453714 0.000000 5 H 2.771212 2.732063 2.162168 1.082699 0.000000 6 H 4.059240 3.365074 2.147246 1.082881 1.790941 7 H 3.464985 2.097108 1.083966 2.170189 3.086567 8 H 2.161121 1.086588 2.081691 3.439081 3.791410 9 C 1.421603 2.454708 3.733393 4.448130 4.162090 10 N 2.580379 3.505257 4.823168 5.599476 5.311359 11 H 1.089049 2.172119 2.807469 2.846245 2.295269 12 H 1.425158 2.260463 3.070500 3.433785 2.924373 13 C 2.811701 3.455355 4.023063 4.196485 3.589684 14 N 3.966548 4.568097 5.021427 5.074553 4.425623 15 Br 4.252777 3.846203 2.996341 2.125407 2.551486 6 7 8 9 10 6 H 0.000000 7 H 2.448116 0.000000 8 H 4.196294 2.354107 0.000000 9 C 5.454962 4.539798 2.625740 0.000000 10 N 6.608773 5.549956 3.432575 1.160272 0.000000 11 H 3.873811 3.863507 3.082697 2.089667 3.161724 12 H 4.205372 3.973737 2.854402 2.250611 3.210718 13 C 4.720530 4.822738 3.950735 3.479327 4.253033 14 N 5.437593 5.754010 5.017512 4.556257 5.218991 15 Br 2.536457 3.452825 4.718254 5.387612 6.431807 11 12 13 14 15 11 H 0.000000 12 H 1.938018 0.000000 13 C 3.161780 1.387783 0.000000 14 N 4.241858 2.544181 1.159190 0.000000 15 Br 3.697331 5.055607 6.013518 6.940500 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.559489 0.671926 -0.122894 2 6 0 0.872592 0.536492 1.150474 3 6 0 -0.224385 -0.212247 1.416602 4 6 0 -0.958025 -0.994017 0.434823 5 1 0 -0.433905 -1.218707 -0.485531 6 1 0 -1.459820 -1.867993 0.831053 7 1 0 -0.597223 -0.231244 2.434253 8 1 0 1.341254 1.030873 1.997006 9 6 0 2.467168 1.757266 -0.261131 10 7 0 3.266658 2.589837 -0.378919 11 1 0 0.959566 0.525133 -1.019874 12 1 0 2.382055 -0.490359 -0.182489 13 6 0 3.122793 -1.659665 -0.282342 14 7 0 3.769220 -2.604170 -0.466097 15 35 0 -2.642310 0.050117 -0.333500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4164584 0.4153446 0.3524036 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 534.8796425702 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 1.559489 0.671926 -0.122894 2 C 2 1.9255 1.100 0.872592 0.536492 1.150474 3 C 3 1.9255 1.100 -0.224385 -0.212247 1.416602 4 C 4 1.9255 1.100 -0.958025 -0.994017 0.434823 5 H 5 1.4430 1.100 -0.433905 -1.218707 -0.485531 6 H 6 1.4430 1.100 -1.459820 -1.867993 0.831053 7 H 7 1.4430 1.100 -0.597223 -0.231244 2.434253 8 H 8 1.4430 1.100 1.341254 1.030873 1.997006 9 C 9 1.9255 1.100 2.467168 1.757266 -0.261131 10 N 10 1.8300 1.100 3.266658 2.589837 -0.378919 11 H 11 1.4430 1.100 0.959566 0.525133 -1.019874 12 H 12 1.4430 1.100 2.382055 -0.490359 -0.182489 13 C 13 1.9255 1.100 3.122793 -1.659665 -0.282342 14 N 14 1.8300 1.100 3.769220 -2.604170 -0.466097 15 Br 15 2.0945 1.100 -2.642310 0.050117 -0.333500 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 7.00D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000490 0.000016 -0.000317 Ang= -0.07 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= 8316675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 1.48D-15 for 992 601. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1506. Iteration 1 A^-1*A deviation from orthogonality is 1.32D-15 for 1147 568. Error on total polarization charges = 0.02631 SCF Done: E(RB3LYP) = -2916.06712263 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0015 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 0.000065535 -0.000031277 -0.000104872 2 6 -0.000000269 -0.000039700 0.000002021 3 6 -0.000005674 0.000053600 -0.000000212 4 6 0.000009433 -0.000031795 -0.000000156 5 1 -0.000001149 0.000002249 0.000001071 6 1 -0.000005940 0.000005700 0.000001251 7 1 -0.000000859 -0.000029259 -0.000000390 8 1 0.000000067 0.000015846 -0.000001969 9 6 -0.000170400 0.000087080 0.000267357 10 7 0.000103266 -0.000050931 -0.000161637 11 1 0.000004435 0.000008430 -0.000001458 12 1 -0.000014209 0.000006442 0.000024850 13 6 0.000019044 -0.000005857 -0.000026308 14 7 -0.000001427 0.000002324 -0.000000247 15 35 -0.000001853 0.000007148 0.000000698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267357 RMS 0.000061938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000374161 RMS 0.000054029 Search for a saddle point. Step number 46 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04309 0.00168 0.00378 0.00445 0.00812 Eigenvalues --- 0.01637 0.02060 0.02703 0.05440 0.06421 Eigenvalues --- 0.07419 0.07528 0.09795 0.14053 0.14882 Eigenvalues --- 0.15885 0.15925 0.15989 0.15996 0.16055 Eigenvalues --- 0.21279 0.21857 0.22000 0.22101 0.23253 Eigenvalues --- 0.25014 0.35058 0.35238 0.35592 0.35660 Eigenvalues --- 0.35679 0.36863 0.37566 0.41345 0.42246 Eigenvalues --- 0.53501 1.04216 1.28099 5.33432 Eigenvectors required to have negative eigenvalues: R13 R4 R11 D4 D3 1 0.67712 -0.65295 -0.14309 0.11631 0.11034 A6 R1 D1 D2 A3 1 0.09936 0.09054 -0.09051 -0.08455 0.07543 RFO step: Lambda0=4.743454934D-11 Lambda=-3.75517650D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027749 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74605 -0.00001 0.00000 0.00001 0.00001 2.74606 R2 2.68644 -0.00000 0.00000 -0.00001 -0.00001 2.68643 R3 2.05800 0.00000 0.00000 0.00000 0.00000 2.05801 R4 2.69316 0.00000 0.00000 0.00007 0.00007 2.69322 R5 2.55972 -0.00000 0.00000 -0.00001 -0.00001 2.55971 R6 2.05335 -0.00000 0.00000 0.00000 0.00000 2.05335 R7 2.74712 0.00001 0.00000 0.00003 0.00003 2.74715 R8 2.04840 -0.00000 0.00000 0.00000 0.00000 2.04840 R9 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R10 2.04635 -0.00000 0.00000 0.00000 0.00000 2.04635 R11 4.01644 -0.00001 0.00000 -0.00016 -0.00016 4.01628 R12 2.19260 -0.00000 0.00000 0.00000 0.00000 2.19260 R13 2.62253 0.00000 0.00000 -0.00007 -0.00007 2.62246 R14 2.19055 0.00000 0.00000 0.00000 0.00000 2.19055 A1 2.04674 0.00004 0.00000 0.00000 0.00000 2.04674 A2 2.03620 -0.00002 0.00000 -0.00000 -0.00000 2.03620 A3 1.80643 0.00005 0.00000 0.00004 0.00004 1.80648 A4 1.95470 -0.00002 0.00000 -0.00001 -0.00001 1.95469 A5 1.82353 -0.00002 0.00000 0.00002 0.00002 1.82355 A6 1.74526 -0.00003 0.00000 -0.00005 -0.00005 1.74520 A7 2.22244 -0.00003 0.00000 0.00002 0.00002 2.22246 A8 2.02239 0.00002 0.00000 -0.00002 -0.00002 2.02238 A9 2.03502 0.00001 0.00000 -0.00001 -0.00001 2.03502 A10 2.18129 -0.00001 0.00000 0.00000 0.00000 2.18130 A11 2.06314 0.00001 0.00000 0.00000 0.00000 2.06314 A12 2.03872 0.00001 0.00000 -0.00001 -0.00001 2.03871 A13 2.02795 -0.00000 0.00000 -0.00003 -0.00003 2.02791 A14 2.00509 -0.00001 0.00000 -0.00002 -0.00002 2.00507 A15 1.96046 0.00001 0.00000 -0.00001 -0.00001 1.96045 A16 1.94751 0.00000 0.00000 -0.00003 -0.00003 1.94748 A17 1.75003 -0.00000 0.00000 0.00007 0.00007 1.75010 A18 1.73306 0.00000 0.00000 0.00004 0.00004 1.73310 A19 3.07324 -0.00001 0.00000 0.00001 0.00001 3.07325 A20 3.09898 0.00002 0.00000 0.00005 0.00005 3.09903 A21 3.19412 0.00001 0.00000 0.00012 0.00012 3.19424 A22 3.14560 -0.00037 0.00000 -0.00008 -0.00008 3.14552 A23 3.09890 -0.00008 0.00000 0.00001 0.00001 3.09891 A24 3.05021 -0.00000 0.00000 0.00030 0.00030 3.05051 D1 2.86736 -0.00002 0.00000 -0.00009 -0.00009 2.86728 D2 -0.36543 -0.00002 0.00000 -0.00009 -0.00009 -0.36551 D3 0.47768 -0.00000 0.00000 -0.00007 -0.00007 0.47761 D4 -2.75511 -0.00000 0.00000 -0.00007 -0.00007 -2.75518 D5 -1.41920 0.00001 0.00000 -0.00003 -0.00003 -1.41923 D6 1.63120 0.00001 0.00000 -0.00003 -0.00003 1.63117 D7 -0.04453 0.00000 0.00000 0.00002 0.00002 -0.04451 D8 3.10598 0.00002 0.00000 0.00000 0.00000 3.10599 D9 -3.09436 0.00000 0.00000 0.00002 0.00002 -3.09433 D10 0.05616 0.00002 0.00000 0.00000 0.00000 0.05616 D11 0.32227 0.00001 0.00000 -0.00042 -0.00042 0.32185 D12 2.64094 0.00000 0.00000 -0.00052 -0.00052 2.64042 D13 -1.67843 0.00001 0.00000 -0.00048 -0.00048 -1.67891 D14 -2.82813 -0.00000 0.00000 -0.00040 -0.00040 -2.82853 D15 -0.50947 -0.00001 0.00000 -0.00050 -0.00050 -0.50997 D16 1.45435 -0.00001 0.00000 -0.00046 -0.00046 1.45389 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.001339 0.001800 YES RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-1.875217D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4531 -DE/DX = 0.0 ! ! R2 R(1,9) 1.4216 -DE/DX = 0.0 ! ! R3 R(1,11) 1.089 -DE/DX = 0.0 ! ! R4 R(1,12) 1.4252 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3545 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0866 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4537 -DE/DX = 0.0 ! ! R8 R(3,7) 1.084 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0827 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0829 -DE/DX = 0.0 ! ! R11 R(4,15) 2.1254 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1603 -DE/DX = 0.0 ! ! R13 R(12,13) 1.3878 -DE/DX = 0.0 ! ! R14 R(13,14) 1.1592 -DE/DX = 0.0 ! ! A1 A(2,1,9) 117.2695 -DE/DX = 0.0 ! ! A2 A(2,1,11) 116.6656 -DE/DX = 0.0 ! ! A3 A(2,1,12) 103.501 -DE/DX = 0.0001 ! ! A4 A(9,1,11) 111.9959 -DE/DX = 0.0 ! ! A5 A(9,1,12) 104.4807 -DE/DX = 0.0 ! ! A6 A(11,1,12) 99.9959 -DE/DX = 0.0 ! ! A7 A(1,2,3) 127.3364 -DE/DX = 0.0 ! ! A8 A(1,2,8) 115.8746 -DE/DX = 0.0 ! ! A9 A(3,2,8) 116.5983 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.9789 -DE/DX = 0.0 ! ! A11 A(2,3,7) 118.2092 -DE/DX = 0.0 ! ! A12 A(4,3,7) 116.81 -DE/DX = 0.0 ! ! A13 A(3,4,5) 116.1928 -DE/DX = 0.0 ! ! A14 A(3,4,6) 114.8832 -DE/DX = 0.0 ! ! A15 A(3,4,15) 112.3259 -DE/DX = 0.0 ! ! A16 A(5,4,6) 111.5841 -DE/DX = 0.0 ! ! A17 A(5,4,15) 100.2694 -DE/DX = 0.0 ! ! A18 A(6,4,15) 99.2968 -DE/DX = 0.0 ! ! A19 L(1,9,10,14,-1) 176.0838 -DE/DX = 0.0 ! ! A20 L(1,12,13,6,-1) 177.5587 -DE/DX = 0.0 ! ! A21 L(12,13,14,6,-1) 183.0095 -DE/DX = 0.0 ! ! A22 L(1,9,10,14,-2) 180.2295 -DE/DX = -0.0004 ! ! A23 L(1,12,13,6,-2) 177.5536 -DE/DX = -0.0001 ! ! A24 L(12,13,14,6,-2) 174.764 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 164.2878 -DE/DX = 0.0 ! ! D2 D(9,1,2,8) -20.9375 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 27.369 -DE/DX = 0.0 ! ! D4 D(11,1,2,8) -157.8562 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -81.314 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 93.4607 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -2.5516 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) 177.9597 -DE/DX = 0.0 ! ! D9 D(8,2,3,4) -177.2936 -DE/DX = 0.0 ! ! D10 D(8,2,3,7) 3.2177 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 18.4648 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) 151.3144 -DE/DX = 0.0 ! ! D13 D(2,3,4,15) -96.1668 -DE/DX = 0.0 ! ! D14 D(7,3,4,5) -162.04 -DE/DX = 0.0 ! ! D15 D(7,3,4,6) -29.1903 -DE/DX = 0.0 ! ! D16 D(7,3,4,15) 83.3284 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042459 -0.011252 0.010973 2 6 0 -0.029308 -0.047449 1.463609 3 6 0 1.054121 -0.022633 2.276232 4 6 0 2.435383 -0.006419 1.823310 5 1 0 2.597854 0.293148 0.795642 6 1 0 3.129537 0.482661 2.495309 7 1 0 0.890957 -0.022525 3.347847 8 1 0 -1.001446 -0.011263 1.947668 9 6 0 -1.249317 -0.387951 -0.639063 10 7 0 -2.240956 -0.620412 -1.194803 11 1 0 0.835322 -0.409614 -0.495817 12 1 0 0.106315 1.374079 -0.288692 13 6 0 0.332415 2.710605 -0.586213 14 7 0 0.525633 3.797587 -0.939566 15 35 0 3.297877 -1.948716 1.792685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453147 0.000000 3 C 2.516747 1.354545 0.000000 4 C 3.069901 2.491138 1.453714 0.000000 5 H 2.771212 2.732063 2.162168 1.082699 0.000000 6 H 4.059240 3.365074 2.147246 1.082881 1.790941 7 H 3.464985 2.097108 1.083966 2.170189 3.086567 8 H 2.161121 1.086588 2.081691 3.439081 3.791410 9 C 1.421603 2.454708 3.733393 4.448130 4.162090 10 N 2.580379 3.505257 4.823168 5.599476 5.311359 11 H 1.089049 2.172119 2.807469 2.846245 2.295269 12 H 1.425158 2.260463 3.070500 3.433785 2.924373 13 C 2.811701 3.455355 4.023063 4.196485 3.589684 14 N 3.966548 4.568097 5.021427 5.074553 4.425623 15 Br 4.252777 3.846203 2.996341 2.125407 2.551486 6 7 8 9 10 6 H 0.000000 7 H 2.448116 0.000000 8 H 4.196294 2.354107 0.000000 9 C 5.454962 4.539798 2.625740 0.000000 10 N 6.608773 5.549956 3.432575 1.160272 0.000000 11 H 3.873811 3.863507 3.082697 2.089667 3.161724 12 H 4.205372 3.973737 2.854402 2.250611 3.210718 13 C 4.720530 4.822738 3.950735 3.479327 4.253033 14 N 5.437593 5.754010 5.017512 4.556257 5.218991 15 Br 2.536457 3.452825 4.718254 5.387612 6.431807 11 12 13 14 15 11 H 0.000000 12 H 1.938018 0.000000 13 C 3.161780 1.387783 0.000000 14 N 4.241858 2.544181 1.159190 0.000000 15 Br 3.697331 5.055607 6.013518 6.940500 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.559489 0.671926 -0.122894 2 6 0 0.872592 0.536492 1.150474 3 6 0 -0.224385 -0.212247 1.416602 4 6 0 -0.958025 -0.994017 0.434823 5 1 0 -0.433905 -1.218707 -0.485531 6 1 0 -1.459820 -1.867993 0.831053 7 1 0 -0.597223 -0.231244 2.434253 8 1 0 1.341254 1.030873 1.997006 9 6 0 2.467168 1.757266 -0.261131 10 7 0 3.266658 2.589837 -0.378919 11 1 0 0.959566 0.525133 -1.019874 12 1 0 2.382055 -0.490359 -0.182489 13 6 0 3.122793 -1.659665 -0.282342 14 7 0 3.769220 -2.604170 -0.466097 15 35 0 -2.642310 0.050117 -0.333500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4164584 0.4153446 0.3524036 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.79282 -62.44731 -56.26662 -56.26343 -56.26340 Alpha occ. eigenvalues -- -14.29676 -14.28515 -10.22587 -10.20527 -10.19208 Alpha occ. eigenvalues -- -10.17372 -10.16895 -10.16257 -8.66577 -6.49523 Alpha occ. eigenvalues -- -6.48509 -6.48498 -2.60567 -2.60287 -2.60278 Alpha occ. eigenvalues -- -2.59475 -2.59474 -0.90216 -0.87892 -0.82643 Alpha occ. eigenvalues -- -0.77670 -0.72807 -0.66403 -0.55714 -0.52461 Alpha occ. eigenvalues -- -0.49160 -0.46160 -0.44874 -0.39876 -0.38703 Alpha occ. eigenvalues -- -0.37512 -0.36890 -0.36697 -0.34247 -0.32729 Alpha occ. eigenvalues -- -0.32449 -0.32410 -0.28957 -0.27830 -0.27630 Alpha occ. eigenvalues -- -0.20749 Alpha virt. eigenvalues -- -0.05926 -0.00273 0.01365 0.01785 0.01805 Alpha virt. eigenvalues -- 0.02740 0.03133 0.03450 0.03989 0.04872 Alpha virt. eigenvalues -- 0.05156 0.05600 0.06044 0.06708 0.07517 Alpha virt. eigenvalues -- 0.07787 0.07869 0.08572 0.08720 0.09582 Alpha virt. eigenvalues -- 0.10710 0.11795 0.12356 0.13091 0.13567 Alpha virt. eigenvalues -- 0.13876 0.14752 0.15221 0.16692 0.17734 Alpha virt. eigenvalues -- 0.18191 0.19445 0.19882 0.20385 0.20939 Alpha virt. eigenvalues -- 0.21235 0.21788 0.23061 0.23703 0.24137 Alpha virt. eigenvalues -- 0.24665 0.25223 0.25945 0.26378 0.27016 Alpha virt. eigenvalues -- 0.28216 0.28953 0.29311 0.30990 0.32261 Alpha virt. eigenvalues -- 0.33813 0.34580 0.35461 0.37566 0.38552 Alpha virt. eigenvalues -- 0.38976 0.40728 0.42183 0.43885 0.45029 Alpha virt. eigenvalues -- 0.46152 0.48242 0.48586 0.50044 0.51865 Alpha virt. eigenvalues -- 0.52873 0.56854 0.57226 0.58436 0.59111 Alpha virt. eigenvalues -- 0.59251 0.61336 0.61848 0.63503 0.63858 Alpha virt. eigenvalues -- 0.64579 0.66670 0.66800 0.67893 0.68050 Alpha virt. eigenvalues -- 0.69227 0.69821 0.70506 0.70802 0.71932 Alpha virt. eigenvalues -- 0.72790 0.74157 0.75336 0.75605 0.77187 Alpha virt. eigenvalues -- 0.78214 0.80196 0.81439 0.82819 0.83541 Alpha virt. eigenvalues -- 0.85912 0.86736 0.87334 0.87397 0.88136 Alpha virt. eigenvalues -- 0.90888 0.91797 0.92277 0.94568 0.95838 Alpha virt. eigenvalues -- 0.99070 1.00698 1.02468 1.05946 1.07711 Alpha virt. eigenvalues -- 1.09855 1.11863 1.15054 1.17042 1.17914 Alpha virt. eigenvalues -- 1.18903 1.19662 1.22023 1.23009 1.28267 Alpha virt. eigenvalues -- 1.29077 1.30087 1.31617 1.34551 1.37246 Alpha virt. eigenvalues -- 1.38589 1.42147 1.46656 1.47916 1.48586 Alpha virt. eigenvalues -- 1.51252 1.53104 1.56919 1.61205 1.66517 Alpha virt. eigenvalues -- 1.67996 1.75665 1.80478 1.81912 1.85337 Alpha virt. eigenvalues -- 1.86059 1.87605 1.87807 1.89271 1.92632 Alpha virt. eigenvalues -- 1.94095 1.97680 1.99168 2.00946 2.01091 Alpha virt. eigenvalues -- 2.03543 2.04634 2.07314 2.12510 2.15835 Alpha virt. eigenvalues -- 2.18084 2.20132 2.21840 2.28642 2.30500 Alpha virt. eigenvalues -- 2.32060 2.35272 2.39267 2.47026 2.53372 Alpha virt. eigenvalues -- 2.58140 2.64693 2.70978 2.77734 2.79385 Alpha virt. eigenvalues -- 2.81209 2.83873 2.85773 2.86829 2.89339 Alpha virt. eigenvalues -- 2.90069 2.94559 2.95857 2.96753 3.03324 Alpha virt. eigenvalues -- 3.08358 3.15095 3.18641 3.21744 3.23228 Alpha virt. eigenvalues -- 3.26889 3.28126 3.29514 3.29802 3.30047 Alpha virt. eigenvalues -- 3.31111 3.31991 3.34694 3.35055 3.35765 Alpha virt. eigenvalues -- 3.38376 3.42774 3.45637 3.48534 3.50277 Alpha virt. eigenvalues -- 3.52333 3.54043 3.58209 3.61462 3.62064 Alpha virt. eigenvalues -- 3.65850 3.69789 3.72617 3.76376 3.78022 Alpha virt. eigenvalues -- 3.79584 3.83938 3.84859 3.88541 3.91530 Alpha virt. eigenvalues -- 3.97674 3.99236 4.03442 4.12355 4.14860 Alpha virt. eigenvalues -- 4.21765 4.27427 4.49064 4.51721 4.56044 Alpha virt. eigenvalues -- 4.74842 4.81308 4.81405 4.82588 4.83530 Alpha virt. eigenvalues -- 4.95606 5.09516 5.10116 5.15132 5.16901 Alpha virt. eigenvalues -- 5.63755 5.71409 6.22814 6.23220 6.27924 Alpha virt. eigenvalues -- 6.29203 6.36185 6.79014 7.58857 7.59698 Alpha virt. eigenvalues -- 7.72586 23.76095 23.90931 23.99774 24.10680 Alpha virt. eigenvalues -- 24.11122 24.22044 35.79870 35.85510 48.03410 Alpha virt. eigenvalues -- 289.79875 289.80702 289.961111020.84872 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.365444 -0.141181 -0.149781 -0.176326 0.007755 -0.000747 2 C -0.141181 5.215364 0.298340 0.043988 -0.004711 0.008819 3 C -0.149781 0.298340 5.466170 0.278441 -0.043112 -0.047693 4 C -0.176326 0.043988 0.278441 5.130838 0.415766 0.438018 5 H 0.007755 -0.004711 -0.043112 0.415766 0.520896 -0.028340 6 H -0.000747 0.008819 -0.047693 0.438018 -0.028340 0.517549 7 H 0.013432 -0.051168 0.436331 -0.056722 0.005711 -0.007116 8 H -0.040720 0.409826 -0.038418 0.015743 -0.000175 -0.000200 9 C -1.108129 0.221678 0.046752 -0.000654 0.007067 -0.002914 10 N 0.136801 -0.027294 0.005136 0.001179 0.000059 0.000009 11 H 0.445270 -0.085840 0.029752 0.006150 -0.001587 -0.000058 12 H 0.272809 -0.038620 -0.008992 -0.007194 0.001367 0.000335 13 C -0.180719 -0.008718 0.017760 0.011157 0.000897 -0.000674 14 N 0.000522 -0.001835 0.000041 -0.001640 -0.000480 0.000006 15 Br 0.022666 0.004133 -0.100454 0.189003 -0.048890 -0.051779 7 8 9 10 11 12 1 C 0.013432 -0.040720 -1.108129 0.136801 0.445270 0.272809 2 C -0.051168 0.409826 0.221678 -0.027294 -0.085840 -0.038620 3 C 0.436331 -0.038418 0.046752 0.005136 0.029752 -0.008992 4 C -0.056722 0.015743 -0.000654 0.001179 0.006150 -0.007194 5 H 0.005711 -0.000175 0.007067 0.000059 -0.001587 0.001367 6 H -0.007116 -0.000200 -0.002914 0.000009 -0.000058 0.000335 7 H 0.569799 -0.009839 0.000058 -0.000047 -0.000338 -0.000032 8 H -0.009839 0.567604 -0.013760 0.003938 0.005881 0.000398 9 C 0.000058 -0.013760 6.578728 0.330917 -0.077178 -0.006777 10 N -0.000047 0.003938 0.330917 6.978618 -0.002103 -0.004413 11 H -0.000338 0.005881 -0.077178 -0.002103 0.540051 -0.013989 12 H -0.000032 0.000398 -0.006777 -0.004413 -0.013989 0.296846 13 C 0.000165 -0.002534 -0.038328 0.013337 0.002825 0.055364 14 N -0.000005 0.000047 -0.003668 0.000536 -0.000079 -0.002175 15 Br 0.001094 -0.000428 -0.007392 -0.000343 0.004459 -0.002572 13 14 15 1 C -0.180719 0.000522 0.022666 2 C -0.008718 -0.001835 0.004133 3 C 0.017760 0.000041 -0.100454 4 C 0.011157 -0.001640 0.189003 5 H 0.000897 -0.000480 -0.048890 6 H -0.000674 0.000006 -0.051779 7 H 0.000165 -0.000005 0.001094 8 H -0.002534 0.000047 -0.000428 9 C -0.038328 -0.003668 -0.007392 10 N 0.013337 0.000536 -0.000343 11 H 0.002825 -0.000079 0.004459 12 H 0.055364 -0.002175 -0.002572 13 C 5.734773 0.642139 0.001494 14 N 0.642139 6.843323 0.000286 15 Br 0.001494 0.000286 35.260452 Mulliken charges: 1 1 C -0.467096 2 C 0.157220 3 C -0.190273 4 C -0.287747 5 H 0.167777 6 H 0.174786 7 H 0.098676 8 H 0.102639 9 C 0.073600 10 N -0.436329 11 H 0.146785 12 H 0.457645 13 C -0.248935 14 N -0.477018 15 Br -0.271729 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.320311 2 C 0.259859 3 C -0.091596 4 C 0.054816 9 C 0.073600 10 N -0.436329 13 C 0.208710 14 N -0.477018 15 Br -0.271729 Electronic spatial extent (au): = 2863.0044 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.6421 Y= 0.1219 Z= 2.6295 Tot= 11.9360 Quadrupole moment (field-independent basis, Debye-Ang): XX= -140.0221 YY= -103.1767 ZZ= -68.5659 XY= 8.7586 XZ= 5.3103 YZ= -0.6880 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1005 YY= 0.7449 ZZ= 35.3556 XY= 8.7586 XZ= 5.3103 YZ= -0.6880 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -301.0420 YYY= 4.0103 ZZZ= -2.3045 XYY= -165.1043 XXY= 33.2839 XXZ= 28.7381 XZZ= -37.0019 YZZ= 4.2270 YYZ= 13.6281 XYZ= 0.8043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3556.1793 YYYY= -1183.0649 ZZZZ= -267.6214 XXXY= 144.3373 XXXZ= 139.8803 YYYX= 54.2873 YYYZ= -9.1525 ZZZX= 33.7034 ZZZY= 1.4037 XXYY= -1059.4332 XXZZ= -498.3414 YYZZ= -205.6359 XXYZ= -24.6213 YYXZ= 68.2483 ZZXY= 14.4150 N-N= 5.348796425702D+02 E-N=-8.031550698514D+03 KE= 2.911800644912D+03 B after Tr= -0.052994 -0.042340 0.030870 Rot= 0.999977 -0.001480 0.006108 0.002410 Ang= -0.77 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 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,3,B6,2,A5,1,D4,0 H,2,B7,1,A6,3,D5,0 C,1,B8,2,A7,3,D6,0 N,9,B9,1,A8,2,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 C,1,B12,2,A11,3,D10,0 N,13,B13,1,A12,2,D11,0 Br,1,B14,2,A13,3,D12,0 Variables: B1=1.45314694 B2=1.35454454 B3=1.45371379 B4=1.08269938 B5=1.08288092 B6=1.08396601 B7=1.08658796 B8=1.42160266 B9=1.16027243 B10=1.08904916 B11=1.42515766 B12=2.81170137 B13=1.15919029 B14=4.25277729 A1=127.33644381 A2=124.97893694 A3=116.19284513 A4=114.88318916 A5=118.20919972 A6=115.87458408 A7=117.26954465 A8=176.07890124 A9=116.66555144 A10=103.50099691 A11=103.60490513 A12=174.10481729 A13=64.07069928 D1=-2.55157224 D2=18.46478849 D3=151.31444335 D4=177.95967994 D5=174.77472662 D6=164.28780731 D7=113.71327581 D8=27.36903442 D9=-81.31400474 D10=-79.59107656 D11=158.04602532 D12=32.0546005 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FTS\RB3LYP\6-311+G(2d,p)\C6H6Br1N2(1-)\BESSELMAN\ 06-Feb-2024\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) S CRF=(PCM,Solvent=Water) Geom=Connectivity freq\\C6H6N2Br(-1)\\-1,1\C,- 0.0424590758,-0.0112518881,0.0109727612\C,-0.0293084861,-0.0474488408, 1.4636092874\C,1.0541212666,-0.0226325118,2.276231605\C,2.4353826263,- 0.0064188035,1.8233100181\H,2.5978538185,0.2931476884,0.7956422845\H,3 .1295366761,0.4826606906,2.4953089021\H,0.8909573542,-0.022525446,3.34 78471362\H,-1.0014458037,-0.0112630199,1.94766819\C,-1.2493166967,-0.3 879511107,-0.6390630145\N,-2.2409555798,-0.6204117059,-1.1948026135\H, 0.8353219407,-0.4096140337,-0.4958173036\H,0.1063154255,1.3740790155,- 0.2886917271\C,0.3324153808,2.7106045923,-0.5862131861\N,0.5256330165, 3.7975871185,-0.9395657953\Br,3.2978771247,-1.9487164881,1.7926853276\ \Version=ES64L-G16RevC.01\State=1-A\HF=-2916.0671226\RMSD=6.692e-09\RM SF=6.194e-05\Dipole=2.6772082,-2.4466584,2.983059\Quadrupole=-0.420270 3,-12.2610392,12.6813095,8.380855,-17.3083335,15.4464664\PG=C01 [X(C6H 6Br1N2)]\\@ The archive entry for this job was punched. THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 3 hours 23 minutes 44.3 seconds. Elapsed time: 0 days 3 hours 24 minutes 19.7 seconds. File lengths (MBytes): RWF= 108 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 6 17:33:23 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.chk" ------------ C6H6N2Br(-1) ------------ Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0424590758,-0.0112518881,0.0109727612 C,0,-0.0293084861,-0.0474488408,1.4636092874 C,0,1.0541212666,-0.0226325118,2.276231605 C,0,2.4353826263,-0.0064188035,1.8233100181 H,0,2.5978538185,0.2931476884,0.7956422845 H,0,3.1295366761,0.4826606906,2.4953089021 H,0,0.8909573542,-0.022525446,3.3478471362 H,0,-1.0014458037,-0.0112630199,1.94766819 C,0,-1.2493166967,-0.3879511107,-0.6390630145 N,0,-2.2409555798,-0.6204117059,-1.1948026135 H,0,0.8353219407,-0.4096140337,-0.4958173036 H,0,0.1063154255,1.3740790155,-0.2886917271 C,0,0.3324153808,2.7106045923,-0.5862131861 N,0,0.5256330165,3.7975871185,-0.9395657953 Br,0,3.2978771247,-1.9487164881,1.7926853276 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4531 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.4216 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.089 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.4252 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3545 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0866 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4537 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.084 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0827 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0829 calculate D2E/DX2 analytically ! ! R11 R(4,15) 2.1254 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1603 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.3878 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.1592 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 117.2695 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 116.6656 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 103.501 calculate D2E/DX2 analytically ! ! A4 A(9,1,11) 111.9959 calculate D2E/DX2 analytically ! ! A5 A(9,1,12) 104.4807 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 99.9959 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 127.3364 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 115.8746 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 116.5983 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 124.9789 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 118.2092 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 116.81 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 116.1928 calculate D2E/DX2 analytically ! ! A14 A(3,4,6) 114.8832 calculate D2E/DX2 analytically ! ! A15 A(3,4,15) 112.3259 calculate D2E/DX2 analytically ! ! A16 A(5,4,6) 111.5841 calculate D2E/DX2 analytically ! ! A17 A(5,4,15) 100.2694 calculate D2E/DX2 analytically ! ! A18 A(6,4,15) 99.2968 calculate D2E/DX2 analytically ! ! A19 L(1,9,10,14,-1) 176.0838 calculate D2E/DX2 analytically ! ! A20 L(1,12,13,6,-1) 177.5587 calculate D2E/DX2 analytically ! ! A21 L(12,13,14,6,-1) 183.0095 calculate D2E/DX2 analytically ! ! A22 L(1,9,10,14,-2) 180.2295 calculate D2E/DX2 analytically ! ! A23 L(1,12,13,6,-2) 177.5536 calculate D2E/DX2 analytically ! ! A24 L(12,13,14,6,-2) 174.764 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 164.2878 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,8) -20.9375 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) 27.369 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,8) -157.8562 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -81.314 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 93.4607 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -2.5516 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,7) 177.9597 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,4) -177.2936 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,7) 3.2177 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 18.4648 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,6) 151.3144 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,15) -96.1668 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,5) -162.04 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,6) -29.1903 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,15) 83.3284 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042459 -0.011252 0.010973 2 6 0 -0.029308 -0.047449 1.463609 3 6 0 1.054121 -0.022633 2.276232 4 6 0 2.435383 -0.006419 1.823310 5 1 0 2.597854 0.293148 0.795642 6 1 0 3.129537 0.482661 2.495309 7 1 0 0.890957 -0.022525 3.347847 8 1 0 -1.001446 -0.011263 1.947668 9 6 0 -1.249317 -0.387951 -0.639063 10 7 0 -2.240956 -0.620412 -1.194803 11 1 0 0.835322 -0.409614 -0.495817 12 1 0 0.106315 1.374079 -0.288692 13 6 0 0.332415 2.710605 -0.586213 14 7 0 0.525633 3.797587 -0.939566 15 35 0 3.297877 -1.948716 1.792685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453147 0.000000 3 C 2.516747 1.354545 0.000000 4 C 3.069901 2.491138 1.453714 0.000000 5 H 2.771212 2.732063 2.162168 1.082699 0.000000 6 H 4.059240 3.365074 2.147246 1.082881 1.790941 7 H 3.464985 2.097108 1.083966 2.170189 3.086567 8 H 2.161121 1.086588 2.081691 3.439081 3.791410 9 C 1.421603 2.454708 3.733393 4.448130 4.162090 10 N 2.580379 3.505257 4.823168 5.599476 5.311359 11 H 1.089049 2.172119 2.807469 2.846245 2.295269 12 H 1.425158 2.260463 3.070500 3.433785 2.924373 13 C 2.811701 3.455355 4.023063 4.196485 3.589684 14 N 3.966548 4.568097 5.021427 5.074553 4.425623 15 Br 4.252777 3.846203 2.996341 2.125407 2.551486 6 7 8 9 10 6 H 0.000000 7 H 2.448116 0.000000 8 H 4.196294 2.354107 0.000000 9 C 5.454962 4.539798 2.625740 0.000000 10 N 6.608773 5.549956 3.432575 1.160272 0.000000 11 H 3.873811 3.863507 3.082697 2.089667 3.161724 12 H 4.205372 3.973737 2.854402 2.250611 3.210718 13 C 4.720530 4.822738 3.950735 3.479327 4.253033 14 N 5.437593 5.754010 5.017512 4.556257 5.218991 15 Br 2.536457 3.452825 4.718254 5.387612 6.431807 11 12 13 14 15 11 H 0.000000 12 H 1.938018 0.000000 13 C 3.161780 1.387783 0.000000 14 N 4.241858 2.544181 1.159190 0.000000 15 Br 3.697331 5.055607 6.013518 6.940500 0.000000 Stoichiometry C6H6BrN2(1-) Framework group C1[X(C6H6BrN2)] 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 1.559489 0.671926 -0.122894 2 6 0 0.872592 0.536492 1.150474 3 6 0 -0.224385 -0.212247 1.416602 4 6 0 -0.958025 -0.994017 0.434823 5 1 0 -0.433905 -1.218707 -0.485531 6 1 0 -1.459820 -1.867993 0.831053 7 1 0 -0.597223 -0.231244 2.434253 8 1 0 1.341254 1.030873 1.997006 9 6 0 2.467168 1.757266 -0.261131 10 7 0 3.266658 2.589837 -0.378919 11 1 0 0.959566 0.525133 -1.019874 12 1 0 2.382055 -0.490359 -0.182489 13 6 0 3.122793 -1.659665 -0.282342 14 7 0 3.769220 -2.604170 -0.466097 15 35 0 -2.642310 0.050117 -0.333500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4164584 0.4153446 0.3524036 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 484 primitive gaussians, 325 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 534.8796425702 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 1.559489 0.671926 -0.122894 2 C 2 1.9255 1.100 0.872592 0.536492 1.150474 3 C 3 1.9255 1.100 -0.224385 -0.212247 1.416602 4 C 4 1.9255 1.100 -0.958025 -0.994017 0.434823 5 H 5 1.4430 1.100 -0.433905 -1.218707 -0.485531 6 H 6 1.4430 1.100 -1.459820 -1.867993 0.831053 7 H 7 1.4430 1.100 -0.597223 -0.231244 2.434253 8 H 8 1.4430 1.100 1.341254 1.030873 1.997006 9 C 9 1.9255 1.100 2.467168 1.757266 -0.261131 10 N 10 1.8300 1.100 3.266658 2.589837 -0.378919 11 H 11 1.4430 1.100 0.959566 0.525133 -1.019874 12 H 12 1.4430 1.100 2.382055 -0.490359 -0.182489 13 C 13 1.9255 1.100 3.122793 -1.659665 -0.282342 14 N 14 1.8300 1.100 3.769220 -2.604170 -0.466097 15 Br 15 2.0945 1.100 -2.642310 0.050117 -0.333500 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 7.00D-06 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-1704971/101735/Gau-349924.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= 8316675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 992 601. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 965 580. Error on total polarization charges = 0.02631 SCF Done: E(RB3LYP) = -2916.06712263 A.U. after 1 cycles NFock= 1 Conv=0.56D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 305 NBasis= 305 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 305 NOA= 46 NOB= 46 NVA= 259 NVB= 259 **** Warning!!: The largest alpha MO coefficient is 0.11083179D+03 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. CalDSu exits because no D1Ps are significant. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 2.48D-14 2.08D-09 XBig12= 2.76D+02 1.32D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.48D-14 2.08D-09 XBig12= 4.69D+01 1.12D+00. 45 vectors produced by pass 2 Test12= 2.48D-14 2.08D-09 XBig12= 2.07D+00 2.01D-01. 45 vectors produced by pass 3 Test12= 2.48D-14 2.08D-09 XBig12= 2.10D-02 1.98D-02. 45 vectors produced by pass 4 Test12= 2.48D-14 2.08D-09 XBig12= 7.51D-05 6.89D-04. 43 vectors produced by pass 5 Test12= 2.48D-14 2.08D-09 XBig12= 1.46D-07 5.04D-05. 18 vectors produced by pass 6 Test12= 2.48D-14 2.08D-09 XBig12= 2.56D-10 1.75D-06. 3 vectors produced by pass 7 Test12= 2.48D-14 2.08D-09 XBig12= 4.59D-13 9.84D-08. 2 vectors produced by pass 8 Test12= 2.48D-14 2.08D-09 XBig12= 1.08D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 291 with 48 vectors. Isotropic polarizability for W= 0.000000 186.21 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.79282 -62.44731 -56.26662 -56.26343 -56.26340 Alpha occ. eigenvalues -- -14.29676 -14.28515 -10.22587 -10.20527 -10.19208 Alpha occ. eigenvalues -- -10.17372 -10.16895 -10.16257 -8.66577 -6.49523 Alpha occ. eigenvalues -- -6.48509 -6.48498 -2.60567 -2.60287 -2.60278 Alpha occ. eigenvalues -- -2.59475 -2.59474 -0.90216 -0.87892 -0.82643 Alpha occ. eigenvalues -- -0.77670 -0.72807 -0.66403 -0.55714 -0.52461 Alpha occ. eigenvalues -- -0.49160 -0.46160 -0.44875 -0.39876 -0.38703 Alpha occ. eigenvalues -- -0.37512 -0.36890 -0.36697 -0.34247 -0.32729 Alpha occ. eigenvalues -- -0.32449 -0.32410 -0.28957 -0.27830 -0.27630 Alpha occ. eigenvalues -- -0.20749 Alpha virt. eigenvalues -- -0.05926 -0.00273 0.01365 0.01785 0.01805 Alpha virt. eigenvalues -- 0.02740 0.03133 0.03450 0.03989 0.04872 Alpha virt. eigenvalues -- 0.05156 0.05600 0.06044 0.06708 0.07517 Alpha virt. eigenvalues -- 0.07787 0.07869 0.08572 0.08720 0.09582 Alpha virt. eigenvalues -- 0.10710 0.11795 0.12356 0.13091 0.13567 Alpha virt. eigenvalues -- 0.13876 0.14752 0.15221 0.16692 0.17734 Alpha virt. eigenvalues -- 0.18191 0.19445 0.19882 0.20385 0.20939 Alpha virt. eigenvalues -- 0.21235 0.21788 0.23061 0.23703 0.24137 Alpha virt. eigenvalues -- 0.24665 0.25223 0.25945 0.26378 0.27016 Alpha virt. eigenvalues -- 0.28216 0.28953 0.29311 0.30990 0.32261 Alpha virt. eigenvalues -- 0.33813 0.34580 0.35461 0.37566 0.38552 Alpha virt. eigenvalues -- 0.38976 0.40728 0.42183 0.43885 0.45029 Alpha virt. eigenvalues -- 0.46152 0.48242 0.48586 0.50044 0.51865 Alpha virt. eigenvalues -- 0.52873 0.56854 0.57226 0.58436 0.59111 Alpha virt. eigenvalues -- 0.59251 0.61336 0.61848 0.63503 0.63858 Alpha virt. eigenvalues -- 0.64579 0.66670 0.66800 0.67893 0.68050 Alpha virt. eigenvalues -- 0.69227 0.69821 0.70506 0.70802 0.71932 Alpha virt. eigenvalues -- 0.72790 0.74157 0.75336 0.75605 0.77187 Alpha virt. eigenvalues -- 0.78214 0.80196 0.81439 0.82819 0.83541 Alpha virt. eigenvalues -- 0.85912 0.86736 0.87334 0.87397 0.88136 Alpha virt. eigenvalues -- 0.90888 0.91797 0.92277 0.94568 0.95838 Alpha virt. eigenvalues -- 0.99070 1.00698 1.02468 1.05946 1.07711 Alpha virt. eigenvalues -- 1.09855 1.11863 1.15054 1.17042 1.17914 Alpha virt. eigenvalues -- 1.18903 1.19662 1.22023 1.23009 1.28267 Alpha virt. eigenvalues -- 1.29077 1.30087 1.31617 1.34551 1.37246 Alpha virt. eigenvalues -- 1.38589 1.42147 1.46656 1.47916 1.48586 Alpha virt. eigenvalues -- 1.51252 1.53104 1.56919 1.61205 1.66517 Alpha virt. eigenvalues -- 1.67996 1.75665 1.80478 1.81912 1.85337 Alpha virt. eigenvalues -- 1.86059 1.87605 1.87807 1.89271 1.92632 Alpha virt. eigenvalues -- 1.94095 1.97680 1.99168 2.00946 2.01091 Alpha virt. eigenvalues -- 2.03543 2.04634 2.07314 2.12510 2.15835 Alpha virt. eigenvalues -- 2.18084 2.20132 2.21840 2.28642 2.30500 Alpha virt. eigenvalues -- 2.32060 2.35272 2.39267 2.47026 2.53372 Alpha virt. eigenvalues -- 2.58140 2.64693 2.70978 2.77734 2.79385 Alpha virt. eigenvalues -- 2.81209 2.83873 2.85773 2.86829 2.89339 Alpha virt. eigenvalues -- 2.90069 2.94559 2.95857 2.96753 3.03324 Alpha virt. eigenvalues -- 3.08358 3.15095 3.18641 3.21744 3.23228 Alpha virt. eigenvalues -- 3.26889 3.28126 3.29514 3.29802 3.30047 Alpha virt. eigenvalues -- 3.31111 3.31991 3.34694 3.35055 3.35765 Alpha virt. eigenvalues -- 3.38376 3.42774 3.45637 3.48534 3.50277 Alpha virt. eigenvalues -- 3.52333 3.54043 3.58209 3.61462 3.62064 Alpha virt. eigenvalues -- 3.65850 3.69789 3.72617 3.76376 3.78022 Alpha virt. eigenvalues -- 3.79584 3.83938 3.84859 3.88541 3.91530 Alpha virt. eigenvalues -- 3.97674 3.99236 4.03442 4.12355 4.14860 Alpha virt. eigenvalues -- 4.21765 4.27427 4.49064 4.51721 4.56044 Alpha virt. eigenvalues -- 4.74842 4.81308 4.81405 4.82588 4.83530 Alpha virt. eigenvalues -- 4.95606 5.09516 5.10116 5.15132 5.16901 Alpha virt. eigenvalues -- 5.63755 5.71409 6.22814 6.23220 6.27925 Alpha virt. eigenvalues -- 6.29203 6.36185 6.79014 7.58857 7.59698 Alpha virt. eigenvalues -- 7.72586 23.76095 23.90931 23.99774 24.10680 Alpha virt. eigenvalues -- 24.11122 24.22044 35.79870 35.85510 48.03410 Alpha virt. eigenvalues -- 289.79875 289.80702 289.961111020.84873 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.365444 -0.141180 -0.149781 -0.176326 0.007755 -0.000747 2 C -0.141180 5.215363 0.298340 0.043988 -0.004711 0.008819 3 C -0.149781 0.298340 5.466171 0.278441 -0.043112 -0.047693 4 C -0.176326 0.043988 0.278441 5.130840 0.415766 0.438018 5 H 0.007755 -0.004711 -0.043112 0.415766 0.520896 -0.028340 6 H -0.000747 0.008819 -0.047693 0.438018 -0.028340 0.517549 7 H 0.013432 -0.051168 0.436331 -0.056722 0.005711 -0.007116 8 H -0.040720 0.409826 -0.038418 0.015743 -0.000175 -0.000200 9 C -1.108129 0.221678 0.046752 -0.000654 0.007067 -0.002914 10 N 0.136801 -0.027294 0.005136 0.001179 0.000059 0.000009 11 H 0.445270 -0.085840 0.029752 0.006150 -0.001587 -0.000058 12 H 0.272809 -0.038620 -0.008992 -0.007194 0.001367 0.000335 13 C -0.180720 -0.008718 0.017760 0.011157 0.000897 -0.000674 14 N 0.000522 -0.001835 0.000041 -0.001640 -0.000480 0.000006 15 Br 0.022666 0.004132 -0.100454 0.189003 -0.048890 -0.051779 7 8 9 10 11 12 1 C 0.013432 -0.040720 -1.108129 0.136801 0.445270 0.272809 2 C -0.051168 0.409826 0.221678 -0.027294 -0.085840 -0.038620 3 C 0.436331 -0.038418 0.046752 0.005136 0.029752 -0.008992 4 C -0.056722 0.015743 -0.000654 0.001179 0.006150 -0.007194 5 H 0.005711 -0.000175 0.007067 0.000059 -0.001587 0.001367 6 H -0.007116 -0.000200 -0.002914 0.000009 -0.000058 0.000335 7 H 0.569799 -0.009839 0.000058 -0.000047 -0.000338 -0.000032 8 H -0.009839 0.567604 -0.013760 0.003938 0.005881 0.000398 9 C 0.000058 -0.013760 6.578727 0.330917 -0.077178 -0.006777 10 N -0.000047 0.003938 0.330917 6.978620 -0.002103 -0.004413 11 H -0.000338 0.005881 -0.077178 -0.002103 0.540051 -0.013989 12 H -0.000032 0.000398 -0.006777 -0.004413 -0.013989 0.296845 13 C 0.000165 -0.002534 -0.038328 0.013337 0.002825 0.055364 14 N -0.000005 0.000047 -0.003668 0.000536 -0.000079 -0.002175 15 Br 0.001094 -0.000428 -0.007392 -0.000343 0.004459 -0.002572 13 14 15 1 C -0.180720 0.000522 0.022666 2 C -0.008718 -0.001835 0.004132 3 C 0.017760 0.000041 -0.100454 4 C 0.011157 -0.001640 0.189003 5 H 0.000897 -0.000480 -0.048890 6 H -0.000674 0.000006 -0.051779 7 H 0.000165 -0.000005 0.001094 8 H -0.002534 0.000047 -0.000428 9 C -0.038328 -0.003668 -0.007392 10 N 0.013337 0.000536 -0.000343 11 H 0.002825 -0.000079 0.004459 12 H 0.055364 -0.002175 -0.002572 13 C 5.734770 0.642139 0.001494 14 N 0.642139 6.843325 0.000286 15 Br 0.001494 0.000286 35.260452 Mulliken charges: 1 1 C -0.467096 2 C 0.157221 3 C -0.190274 4 C -0.287748 5 H 0.167777 6 H 0.174786 7 H 0.098677 8 H 0.102639 9 C 0.073601 10 N -0.436331 11 H 0.146785 12 H 0.457645 13 C -0.248933 14 N -0.477020 15 Br -0.271729 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.320311 2 C 0.259860 3 C -0.091597 4 C 0.054815 9 C 0.073601 10 N -0.436331 13 C 0.208712 14 N -0.477020 15 Br -0.271729 APT charges: 1 1 C -1.149917 2 C 0.722127 3 C -0.745551 4 C 1.092104 5 H -0.028781 6 H -0.043956 7 H 0.015800 8 H 0.052911 9 C 0.845711 10 N -0.897015 11 H 0.083607 12 H 1.146415 13 C -0.541360 14 N -0.654840 15 Br -0.897255 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -1.066309 2 C 0.775038 3 C -0.729751 4 C 1.019367 9 C 0.845711 10 N -0.897015 13 C 0.605055 14 N -0.654840 15 Br -0.897255 Electronic spatial extent (au): = 2863.0044 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.6421 Y= 0.1219 Z= 2.6295 Tot= 11.9360 Quadrupole moment (field-independent basis, Debye-Ang): XX= -140.0221 YY= -103.1767 ZZ= -68.5659 XY= 8.7586 XZ= 5.3104 YZ= -0.6880 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1005 YY= 0.7449 ZZ= 35.3557 XY= 8.7586 XZ= 5.3104 YZ= -0.6880 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -301.0424 YYY= 4.0103 ZZZ= -2.3045 XYY= -165.1045 XXY= 33.2840 XXZ= 28.7382 XZZ= -37.0019 YZZ= 4.2270 YYZ= 13.6281 XYZ= 0.8043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3556.1804 YYYY= -1183.0654 ZZZZ= -267.6214 XXXY= 144.3377 XXXZ= 139.8805 YYYX= 54.2875 YYYZ= -9.1525 ZZZX= 33.7033 ZZZY= 1.4037 XXYY= -1059.4341 XXZZ= -498.3414 YYZZ= -205.6359 XXYZ= -24.6214 YYXZ= 68.2484 ZZXY= 14.4150 N-N= 5.348796425702D+02 E-N=-8.031550694771D+03 KE= 2.911800646379D+03 Exact polarizability: 259.006 11.691 170.762 1.599 -3.845 128.861 Approx polarizability: 266.070 13.808 191.330 1.653 -5.153 143.320 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 ----1439.9190 -15.4707 -1.5613 -0.0100 -0.0076 -0.0074 Low frequencies --- 5.2524 15.7763 36.6555 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1386.8770933 355.8256072 834.9598531 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 -- -1439.9190 11.5276 36.5882 Red. masses -- 1.1021 10.6898 7.4745 Frc consts -- 1.3463 0.0008 0.0059 IR Inten -- 12771.9639 9.4722 8.8277 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.02 -0.01 -0.15 -0.09 -0.14 -0.13 0.09 2 6 -0.02 -0.00 0.03 0.01 -0.21 -0.09 -0.07 -0.07 0.13 3 6 0.01 0.01 -0.00 -0.02 -0.17 -0.11 -0.08 -0.04 0.21 4 6 -0.02 0.00 -0.01 -0.11 -0.05 -0.14 -0.11 -0.07 0.26 5 1 0.00 -0.01 -0.00 -0.16 0.01 -0.19 -0.06 -0.28 0.34 6 1 0.02 -0.01 0.01 -0.13 -0.06 -0.20 -0.26 0.05 0.35 7 1 0.00 -0.00 -0.00 0.02 -0.23 -0.10 -0.06 0.04 0.22 8 1 -0.01 0.00 0.01 0.05 -0.29 -0.06 -0.04 -0.01 0.08 9 6 0.01 0.02 -0.00 -0.04 -0.12 -0.06 -0.20 -0.10 -0.04 10 7 -0.00 -0.00 0.00 -0.06 -0.09 -0.03 -0.25 -0.07 -0.14 11 1 -0.06 0.10 0.01 -0.01 -0.13 -0.09 -0.19 -0.21 0.14 12 1 -0.53 0.83 0.02 0.06 -0.10 -0.13 -0.07 -0.08 0.10 13 6 0.01 -0.02 0.00 0.22 -0.01 -0.06 0.04 -0.00 0.02 14 7 0.01 -0.02 -0.01 0.55 0.15 0.28 0.11 0.08 -0.19 15 35 0.00 -0.00 0.00 -0.09 0.11 0.05 0.12 0.06 -0.06 4 5 6 A A A Frequencies -- 46.0368 65.5957 111.7779 Red. masses -- 8.9134 7.2486 7.5275 Frc consts -- 0.0111 0.0184 0.0554 IR Inten -- 8.7059 3.5829 3.3589 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 -0.08 0.16 -0.12 0.03 -0.02 0.02 -0.01 2 6 0.05 -0.15 -0.04 0.04 -0.05 -0.03 -0.06 -0.00 -0.04 3 6 0.11 -0.25 -0.05 -0.00 -0.01 -0.07 0.02 -0.13 -0.11 4 6 0.07 -0.12 -0.12 -0.01 0.01 -0.08 0.06 -0.05 -0.21 5 1 0.04 -0.04 -0.15 -0.03 0.04 -0.10 0.07 0.11 -0.25 6 1 0.04 -0.14 -0.20 0.00 -0.01 -0.10 0.13 -0.15 -0.34 7 1 0.18 -0.40 -0.03 -0.05 0.02 -0.08 -0.02 -0.23 -0.13 8 1 0.09 -0.23 -0.02 -0.02 -0.03 -0.01 -0.11 -0.01 -0.01 9 6 -0.17 0.13 -0.05 -0.03 0.03 -0.01 -0.00 0.00 -0.04 10 7 -0.27 0.23 -0.03 -0.19 0.19 -0.04 -0.00 -0.01 -0.09 11 1 -0.14 0.10 -0.05 0.28 -0.34 -0.01 0.03 -0.03 -0.04 12 1 -0.06 0.06 -0.23 0.40 0.01 0.30 -0.19 -0.09 0.29 13 6 -0.14 -0.01 -0.14 0.42 0.04 0.33 -0.33 -0.17 0.49 14 7 -0.23 -0.16 0.35 -0.12 -0.23 -0.17 0.06 0.22 -0.16 15 35 0.11 0.05 0.02 -0.04 0.03 0.01 0.04 0.02 0.04 7 8 9 A A A Frequencies -- 128.2051 161.4229 201.4298 Red. masses -- 8.7766 5.3867 4.3292 Frc consts -- 0.0850 0.0827 0.1035 IR Inten -- 8.3070 24.6341 54.3412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.10 -0.02 -0.06 -0.03 -0.28 0.02 0.05 -0.09 2 6 -0.13 -0.04 0.00 -0.08 0.07 -0.27 0.19 -0.11 -0.03 3 6 -0.04 -0.18 -0.03 -0.03 0.07 -0.09 0.21 -0.14 0.08 4 6 -0.03 -0.11 -0.10 -0.13 -0.08 0.10 0.02 -0.10 0.22 5 1 -0.02 -0.04 -0.11 -0.16 -0.33 0.14 -0.14 -0.26 0.18 6 1 -0.03 -0.14 -0.17 -0.18 0.04 0.31 -0.17 0.07 0.35 7 1 -0.01 -0.32 -0.02 0.03 0.26 -0.06 0.43 -0.22 0.16 8 1 -0.13 -0.08 0.03 -0.08 0.21 -0.36 0.33 -0.25 -0.03 9 6 -0.04 -0.04 -0.03 -0.04 -0.03 -0.09 0.05 0.05 -0.04 10 7 0.23 -0.31 -0.10 -0.01 0.00 0.33 0.07 0.04 0.03 11 1 -0.21 0.14 -0.02 0.00 -0.06 -0.32 -0.06 0.13 -0.05 12 1 0.00 0.31 0.02 -0.01 -0.04 -0.09 -0.07 0.14 -0.02 13 6 0.26 0.45 0.10 0.03 -0.00 0.09 -0.04 0.04 0.14 14 7 -0.25 0.11 0.04 -0.00 -0.00 -0.03 -0.04 0.07 -0.02 15 35 0.04 0.01 0.03 0.06 0.00 0.04 -0.08 0.02 -0.05 10 11 12 A A A Frequencies -- 266.8081 315.1991 394.5703 Red. masses -- 3.8225 4.3998 5.8073 Frc consts -- 0.1603 0.2575 0.5327 IR Inten -- 2.6009 200.1492 21.7965 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.07 -0.09 -0.03 -0.03 0.03 -0.22 0.25 -0.06 2 6 0.13 -0.02 0.05 -0.13 0.22 -0.01 -0.08 0.06 0.03 3 6 0.08 0.10 0.09 0.08 -0.09 0.05 0.01 -0.06 0.08 4 6 0.17 0.22 -0.07 0.35 -0.23 0.06 -0.06 0.07 -0.00 5 1 0.24 0.49 -0.09 0.26 -0.02 -0.03 -0.03 0.14 -0.00 6 1 0.30 0.06 -0.27 0.21 -0.21 -0.08 -0.01 0.00 -0.08 7 1 0.12 -0.05 0.10 -0.06 0.03 -0.01 0.18 -0.31 0.13 8 1 0.36 -0.13 -0.01 -0.36 0.59 -0.10 0.03 -0.08 0.05 9 6 -0.13 -0.11 -0.10 -0.04 -0.03 -0.04 -0.15 0.25 -0.00 10 7 -0.10 -0.11 0.15 -0.02 -0.04 0.05 0.14 -0.02 -0.02 11 1 -0.30 -0.01 0.02 0.05 -0.20 -0.00 -0.37 0.49 0.01 12 1 -0.08 -0.04 -0.08 -0.05 0.04 0.09 -0.01 -0.09 -0.12 13 6 0.02 0.03 0.05 0.04 -0.04 -0.04 0.14 -0.25 0.07 14 7 -0.02 0.02 -0.01 0.03 -0.05 -0.00 0.16 -0.23 -0.06 15 35 -0.01 -0.01 -0.01 -0.04 0.04 -0.01 0.00 -0.01 -0.00 13 14 15 A A A Frequencies -- 511.1294 533.7992 569.2406 Red. masses -- 3.3817 3.7339 3.1308 Frc consts -- 0.5205 0.6269 0.5977 IR Inten -- 43.9119 18.4411 7.0269 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 -0.12 -0.02 0.01 -0.03 0.10 -0.10 -0.07 2 6 -0.02 -0.07 -0.10 -0.15 0.13 -0.05 -0.06 -0.08 -0.16 3 6 -0.08 0.08 0.01 0.10 -0.19 0.16 -0.01 -0.03 0.13 4 6 0.13 -0.05 0.05 -0.14 0.16 0.01 0.02 0.08 0.06 5 1 0.20 0.07 0.06 -0.10 0.41 -0.03 0.13 0.41 0.05 6 1 0.13 -0.09 -0.03 -0.03 -0.01 -0.24 0.12 -0.10 -0.23 7 1 -0.08 0.18 0.01 0.35 -0.43 0.25 0.10 0.06 0.17 8 1 0.12 -0.16 -0.12 -0.14 0.22 -0.11 -0.03 0.07 -0.27 9 6 0.14 -0.12 0.28 0.21 -0.17 -0.01 -0.16 0.17 0.18 10 7 -0.08 0.04 -0.10 -0.06 0.09 -0.00 0.06 -0.07 -0.06 11 1 -0.20 0.68 -0.16 0.17 -0.02 -0.15 0.45 -0.34 -0.26 12 1 -0.18 -0.08 -0.22 -0.09 -0.05 0.07 0.16 0.10 0.08 13 6 0.04 -0.00 0.04 0.02 0.02 -0.02 -0.04 0.01 -0.02 14 7 0.00 -0.02 -0.01 -0.00 -0.00 0.00 -0.01 0.03 0.01 15 35 -0.00 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 16 17 18 A A A Frequencies -- 595.5605 756.5688 862.2199 Red. masses -- 4.2547 1.3015 1.6194 Frc consts -- 0.8891 0.4389 0.7093 IR Inten -- 16.5062 108.8127 80.9968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.04 0.01 -0.02 -0.02 0.12 -0.13 -0.01 2 6 0.08 0.20 -0.03 0.05 -0.05 0.03 0.00 0.08 0.02 3 6 0.26 -0.01 -0.17 0.07 -0.10 0.05 -0.01 0.03 -0.01 4 6 -0.06 0.08 -0.06 -0.04 0.04 -0.02 -0.07 -0.07 0.03 5 1 -0.31 -0.38 -0.09 0.03 0.02 0.02 -0.11 0.27 -0.08 6 1 -0.18 0.32 0.33 -0.14 0.05 -0.13 0.20 -0.30 -0.11 7 1 0.28 -0.09 -0.16 -0.44 0.60 -0.12 0.21 -0.20 0.07 8 1 -0.01 0.30 -0.05 -0.27 0.41 -0.07 -0.04 0.04 0.06 9 6 -0.13 -0.04 0.28 0.00 0.02 -0.01 -0.04 0.04 -0.01 10 7 -0.10 -0.14 -0.05 0.01 0.01 -0.00 0.01 -0.01 0.00 11 1 -0.03 0.06 0.04 -0.19 0.22 0.06 -0.37 0.55 0.19 12 1 -0.01 -0.01 0.03 -0.00 -0.06 -0.16 0.02 -0.27 -0.24 13 6 0.01 -0.00 -0.01 0.00 0.00 0.01 0.00 0.02 0.01 14 7 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.02 0.02 0.00 15 35 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 19 20 21 A A A Frequencies -- 895.0711 986.3070 995.5253 Red. masses -- 1.6979 2.3949 1.5542 Frc consts -- 0.8014 1.3727 0.9075 IR Inten -- 51.0303 95.2077 22.5893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.13 0.04 -0.08 -0.05 -0.14 0.00 -0.03 -0.05 2 6 0.09 -0.01 -0.01 0.12 -0.00 0.14 -0.02 0.15 0.03 3 6 0.04 0.03 -0.04 -0.04 0.10 0.11 0.04 -0.03 0.08 4 6 -0.10 -0.09 0.06 -0.06 -0.10 -0.12 -0.05 -0.07 -0.07 5 1 -0.18 0.51 -0.12 -0.05 -0.23 -0.09 0.07 -0.11 0.00 6 1 0.35 -0.49 -0.21 -0.05 -0.11 -0.08 -0.06 -0.11 -0.14 7 1 0.06 0.32 -0.03 0.07 -0.40 0.14 -0.29 0.35 -0.03 8 1 -0.00 0.09 -0.01 0.01 0.63 -0.16 0.61 -0.53 0.09 9 6 -0.00 -0.05 0.01 0.03 0.02 0.07 -0.00 0.01 0.02 10 7 -0.04 -0.04 0.01 0.04 0.05 -0.02 0.01 0.00 -0.01 11 1 0.14 -0.21 -0.02 0.06 -0.38 -0.18 0.08 -0.08 -0.10 12 1 0.02 0.19 0.10 0.04 -0.03 -0.05 0.03 -0.03 0.07 13 6 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 14 7 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 35 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1035.9770 1113.1207 1168.5719 Red. masses -- 2.2631 1.4145 1.1633 Frc consts -- 1.4310 1.0326 0.9360 IR Inten -- 112.1339 66.3222 221.6048 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.17 0.01 0.08 0.05 -0.10 -0.01 -0.01 0.03 2 6 0.03 -0.00 -0.02 -0.03 0.00 0.09 -0.03 -0.03 -0.02 3 6 -0.03 0.04 0.10 -0.02 -0.04 0.02 0.04 -0.01 0.02 4 6 -0.03 -0.05 -0.08 0.03 0.04 0.02 -0.06 0.03 -0.07 5 1 0.42 -0.26 0.21 -0.38 0.03 -0.20 0.40 -0.33 0.26 6 1 -0.34 0.05 -0.26 0.38 0.01 0.42 0.67 -0.23 0.35 7 1 0.18 -0.08 0.18 -0.41 -0.20 -0.12 0.10 0.09 0.05 8 1 -0.04 0.12 -0.04 -0.04 -0.01 0.11 -0.06 0.02 -0.03 9 6 -0.06 -0.07 -0.04 -0.02 -0.02 -0.01 0.00 0.00 -0.00 10 7 -0.09 -0.10 0.02 -0.03 -0.03 0.00 0.01 0.01 -0.00 11 1 0.27 0.42 -0.10 0.28 0.16 -0.26 -0.04 -0.01 0.04 12 1 0.17 0.15 -0.11 0.15 0.06 -0.16 0.01 -0.04 0.01 13 6 -0.01 -0.01 0.01 -0.01 -0.00 0.01 0.00 0.00 -0.00 14 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 15 35 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 25 26 27 A A A Frequencies -- 1184.6296 1273.2634 1293.3543 Red. masses -- 1.7375 1.1568 1.1616 Frc consts -- 1.4366 1.1050 1.1448 IR Inten -- 18.9751 75.4199 45.2089 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.12 -0.02 -0.02 0.06 -0.03 -0.03 -0.01 2 6 0.01 0.05 0.12 0.04 0.00 0.00 -0.03 -0.03 0.06 3 6 -0.01 -0.05 -0.14 -0.02 -0.03 -0.05 0.04 0.04 -0.00 4 6 -0.03 0.03 0.10 -0.02 0.01 0.04 0.01 -0.02 -0.03 5 1 0.61 0.14 0.43 0.19 0.08 0.14 -0.10 -0.01 -0.09 6 1 -0.10 -0.05 -0.20 0.01 -0.03 -0.01 -0.03 0.03 0.01 7 1 -0.00 -0.10 -0.14 -0.29 -0.25 -0.15 0.36 0.32 0.11 8 1 -0.25 -0.10 0.35 0.39 0.27 -0.34 -0.25 -0.10 0.23 9 6 0.00 -0.00 0.03 -0.01 0.01 -0.03 -0.02 0.02 -0.02 10 7 0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 0.01 0.00 11 1 0.07 -0.15 -0.14 0.25 0.32 -0.19 0.42 0.25 -0.37 12 1 0.10 0.03 -0.11 -0.28 -0.16 0.34 -0.34 -0.28 0.19 13 6 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 14 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 35 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 28 29 30 A A A Frequencies -- 1329.0517 1363.8428 1453.6056 Red. masses -- 1.1152 1.2532 1.4267 Frc consts -- 1.1606 1.3734 1.7762 IR Inten -- 25.2302 3.3186 8.4162 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.08 -0.08 -0.08 0.05 0.07 0.04 -0.05 2 6 0.01 -0.01 0.00 -0.04 -0.01 0.04 -0.03 0.00 0.09 3 6 -0.00 0.00 0.02 0.01 -0.00 -0.04 -0.09 -0.09 -0.05 4 6 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.03 5 1 -0.03 -0.01 -0.02 0.01 0.08 -0.01 0.10 0.29 -0.04 6 1 0.02 -0.00 0.01 -0.04 0.04 0.05 -0.04 0.21 0.37 7 1 -0.02 -0.01 0.01 0.19 0.14 0.03 0.43 0.36 0.15 8 1 -0.15 -0.02 0.10 0.16 0.09 -0.13 0.37 0.21 -0.25 9 6 0.00 -0.01 0.01 0.01 -0.01 -0.02 -0.00 -0.00 0.01 10 7 -0.01 -0.01 -0.00 0.02 0.02 0.00 -0.01 -0.01 -0.00 11 1 -0.29 0.15 0.10 0.15 0.33 -0.19 -0.16 -0.16 0.13 12 1 0.24 0.07 0.88 0.72 0.40 -0.06 -0.12 -0.09 0.03 13 6 -0.01 -0.00 -0.04 -0.03 -0.02 0.00 0.01 0.00 -0.00 14 7 0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 15 35 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 31 32 33 A A A Frequencies -- 1496.2317 1622.0819 2227.3969 Red. masses -- 1.2779 4.7860 12.7752 Frc consts -- 1.6856 7.4195 37.3433 IR Inten -- 10.2072 543.4979 93.4236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.02 -0.08 -0.07 0.06 0.04 0.00 -0.01 2 6 0.03 0.01 -0.05 0.34 0.20 -0.14 -0.00 0.00 0.00 3 6 0.05 0.03 0.05 -0.31 -0.22 0.04 -0.00 -0.00 0.00 4 6 -0.04 -0.09 -0.07 0.02 0.05 -0.02 0.00 0.00 0.00 5 1 0.32 0.59 -0.01 -0.10 -0.14 -0.04 0.00 -0.00 -0.00 6 1 -0.18 0.28 0.54 0.17 0.04 0.15 -0.00 0.00 -0.00 7 1 -0.19 -0.15 -0.04 0.20 0.19 0.27 0.00 -0.00 0.00 8 1 -0.20 -0.10 0.14 -0.32 -0.09 0.43 -0.00 -0.00 0.00 9 6 0.00 0.00 -0.00 0.00 0.02 -0.00 -0.19 -0.19 0.03 10 7 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.14 0.14 -0.02 11 1 0.03 -0.00 -0.01 0.19 0.17 -0.17 -0.00 0.05 0.01 12 1 0.00 0.01 -0.01 -0.01 0.20 -0.02 -0.00 -0.01 -0.01 13 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.40 0.59 0.11 14 7 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.33 -0.49 -0.09 15 35 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 34 35 36 A A A Frequencies -- 2255.8440 3099.8657 3136.5670 Red. masses -- 11.9706 1.0836 1.0673 Frc consts -- 35.8909 6.1348 6.1865 IR Inten -- 574.9850 2.1928 12.4686 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 0.00 -0.04 -0.01 -0.07 -0.01 -0.00 -0.01 2 6 -0.02 -0.02 0.02 0.00 0.01 0.01 -0.02 -0.02 -0.04 3 6 0.02 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 4 6 -0.01 -0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.05 -0.02 5 1 0.01 0.00 -0.00 0.04 -0.02 -0.08 -0.27 0.10 0.49 6 1 0.01 -0.01 0.00 -0.02 -0.04 0.02 0.28 0.45 -0.21 7 1 0.01 0.01 -0.01 -0.01 0.00 0.04 0.06 0.00 -0.17 8 1 0.01 0.01 -0.01 -0.06 -0.06 -0.10 0.23 0.25 0.42 9 6 0.50 0.53 -0.08 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 7 -0.37 -0.38 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 -0.03 -0.07 -0.01 0.54 0.15 0.80 0.09 0.02 0.13 12 1 0.14 -0.18 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.14 0.21 0.04 -0.00 0.00 -0.00 0.00 -0.00 -0.00 14 7 0.11 -0.16 -0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 15 35 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3136.9621 3164.7841 3209.1347 Red. masses -- 1.0754 1.0922 1.1133 Frc consts -- 6.2349 6.4455 6.7550 IR Inten -- 2.4475 19.3909 1.4047 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 -0.03 -0.03 -0.05 -0.02 -0.02 -0.02 -0.00 -0.00 -0.00 3 6 -0.01 -0.00 0.02 0.03 0.00 -0.07 0.01 0.00 -0.01 4 6 0.00 0.04 0.01 -0.01 -0.00 0.01 0.06 0.03 -0.07 5 1 0.19 -0.07 -0.33 0.06 -0.03 -0.11 -0.33 0.14 0.61 6 1 -0.22 -0.36 0.17 0.05 0.09 -0.04 -0.32 -0.54 0.24 7 1 0.09 0.00 -0.26 -0.32 -0.02 0.87 -0.06 -0.00 0.17 8 1 0.32 0.34 0.58 0.15 0.15 0.26 0.01 0.01 0.01 9 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 10 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 11 1 0.03 0.01 0.04 0.00 -0.00 0.00 0.02 0.01 0.02 12 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 14 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 15 35 -0.00 -0.00 -0.00 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 7 and mass 14.00307 Atom 15 has atomic number 35 and mass 78.91834 Molecular mass: 184.97143 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1274.122268 4345.165821 5121.234239 X 0.999955 0.005694 -0.007540 Y -0.005690 0.999984 0.000484 Z 0.007542 -0.000441 0.999971 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06798 0.01993 0.01691 Rotational constants (GHZ): 1.41646 0.41534 0.35240 1 imaginary frequencies ignored. Zero-point vibrational energy 257250.2 (Joules/Mol) 61.48426 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.59 52.64 66.24 94.38 160.82 (Kelvin) 184.46 232.25 289.81 383.88 453.50 567.70 735.40 768.02 819.01 856.88 1088.53 1240.54 1287.81 1419.08 1432.34 1490.54 1601.53 1681.31 1704.42 1831.94 1860.85 1912.21 1962.27 2091.41 2152.74 2333.81 3204.73 3245.66 4460.02 4512.82 4513.39 4553.42 4617.23 Zero-point correction= 0.097981 (Hartree/Particle) Thermal correction to Energy= 0.109189 Thermal correction to Enthalpy= 0.110133 Thermal correction to Gibbs Free Energy= 0.056073 Sum of electronic and zero-point Energies= -2915.969141 Sum of electronic and thermal Energies= -2915.957934 Sum of electronic and thermal Enthalpies= -2915.956990 Sum of electronic and thermal Free Energies= -2916.011050 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 68.517 35.272 113.779 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.551 Rotational 0.889 2.981 31.717 Vibrational 66.739 29.310 40.511 Vibration 1 0.593 1.987 7.729 Vibration 2 0.594 1.982 5.436 Vibration 3 0.595 1.979 4.981 Vibration 4 0.597 1.971 4.281 Vibration 5 0.607 1.940 3.238 Vibration 6 0.611 1.925 2.973 Vibration 7 0.622 1.890 2.533 Vibration 8 0.638 1.838 2.120 Vibration 9 0.672 1.734 1.617 Vibration 10 0.703 1.645 1.335 Vibration 11 0.762 1.482 0.983 Vibration 12 0.866 1.225 0.631 Vibration 13 0.889 1.175 0.579 Vibration 14 0.925 1.098 0.506 Vibration 15 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.161582D-25 -25.791607 -59.387370 Total V=0 0.189092D+20 19.276673 44.386181 Vib (Bot) 0.857315D-40 -40.066860 -92.257354 Vib (Bot) 1 0.179741D+02 1.254646 2.888930 Vib (Bot) 2 0.565635D+01 0.752536 1.732778 Vib (Bot) 3 0.449204D+01 0.652444 1.502307 Vib (Bot) 4 0.314597D+01 0.497754 1.146121 Vib (Bot) 5 0.183161D+01 0.262833 0.605196 Vib (Bot) 6 0.159086D+01 0.201632 0.464275 Vib (Bot) 7 0.125185D+01 0.097551 0.224619 Vib (Bot) 8 0.989356D+00 -0.004647 -0.010701 Vib (Bot) 9 0.725518D+00 -0.139352 -0.320869 Vib (Bot) 10 0.598094D+00 -0.223231 -0.514008 Vib (Bot) 11 0.453510D+00 -0.343413 -0.790738 Vib (Bot) 12 0.318359D+00 -0.497083 -1.144577 Vib (Bot) 13 0.298543D+00 -0.524993 -1.208841 Vib (Bot) 14 0.270572D+00 -0.567717 -1.307217 Vib (Bot) 15 0.251865D+00 -0.598832 -1.378862 Vib (V=0) 0.100328D+06 5.001421 11.516197 Vib (V=0) 1 0.184810D+02 1.266726 2.916744 Vib (V=0) 2 0.617840D+01 0.790876 1.821060 Vib (V=0) 3 0.501978D+01 0.700685 1.613386 Vib (V=0) 4 0.368545D+01 0.566491 1.304393 Vib (V=0) 5 0.239863D+01 0.379963 0.874898 Vib (V=0) 6 0.216758D+01 0.335976 0.773613 Vib (V=0) 7 0.184800D+01 0.266703 0.614107 Vib (V=0) 8 0.160852D+01 0.206427 0.475317 Vib (V=0) 9 0.138112D+01 0.140232 0.322897 Vib (V=0) 10 0.127956D+01 0.107061 0.246517 Vib (V=0) 11 0.117503D+01 0.070051 0.161297 Vib (V=0) 12 0.109275D+01 0.038521 0.088697 Vib (V=0) 13 0.108235D+01 0.034367 0.079132 Vib (V=0) 14 0.106851D+01 0.028781 0.066270 Vib (V=0) 15 0.105985D+01 0.025246 0.058131 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.988806D+08 7.995111 18.409423 Rotational 0.190608D+07 6.280142 14.460561 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065463 -0.000031278 -0.000104875 2 6 -0.000000459 -0.000039742 0.000001826 3 6 -0.000005721 0.000053649 -0.000000198 4 6 0.000009525 -0.000031956 -0.000000138 5 1 -0.000001141 0.000002291 0.000000994 6 1 -0.000005898 0.000005749 0.000001298 7 1 -0.000000853 -0.000029263 -0.000000325 8 1 0.000000112 0.000015844 -0.000001976 9 6 -0.000170340 0.000087076 0.000267431 10 7 0.000103354 -0.000050906 -0.000161594 11 1 0.000004399 0.000008444 -0.000001433 12 1 -0.000014200 0.000006447 0.000024856 13 6 0.000019019 -0.000005896 -0.000026294 14 7 -0.000001404 0.000002370 -0.000000263 15 35 -0.000001859 0.000007173 0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267431 RMS 0.000061944 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000374167 RMS 0.000054031 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04497 0.00110 0.00352 0.00385 0.00773 Eigenvalues --- 0.01496 0.02092 0.02189 0.02402 0.02740 Eigenvalues --- 0.03561 0.04534 0.05464 0.06290 0.06991 Eigenvalues --- 0.07510 0.08175 0.10790 0.11400 0.12064 Eigenvalues --- 0.12899 0.13476 0.13692 0.14419 0.15570 Eigenvalues --- 0.15993 0.17843 0.20449 0.32201 0.34011 Eigenvalues --- 0.34736 0.34960 0.35438 0.35528 0.36170 Eigenvalues --- 0.38425 0.55395 1.15440 1.18206 Eigenvectors required to have negative eigenvalues: R13 R4 R11 D4 D3 1 0.68986 -0.64691 -0.15773 0.09681 0.09382 R1 D1 D2 A3 A6 1 0.09292 -0.08847 -0.08548 0.08228 0.07231 Angle between quadratic step and forces= 44.78 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00326480 RMS(Int)= 0.00000783 Iteration 2 RMS(Cart)= 0.00000883 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74605 -0.00001 0.00000 -0.00008 -0.00008 2.74597 R2 2.68644 -0.00000 0.00000 -0.00001 -0.00001 2.68643 R3 2.05800 0.00000 0.00000 0.00003 0.00003 2.05803 R4 2.69316 0.00000 0.00000 0.00008 0.00008 2.69324 R5 2.55972 -0.00000 0.00000 0.00003 0.00003 2.55974 R6 2.05335 -0.00000 0.00000 -0.00000 -0.00000 2.05335 R7 2.74712 0.00001 0.00000 0.00003 0.00003 2.74715 R8 2.04840 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R9 2.04601 0.00000 0.00000 0.00001 0.00001 2.04601 R10 2.04635 -0.00000 0.00000 0.00000 0.00000 2.04635 R11 4.01644 -0.00001 0.00000 -0.00012 -0.00012 4.01632 R12 2.19260 -0.00000 0.00000 -0.00000 -0.00000 2.19259 R13 2.62253 0.00000 0.00000 -0.00022 -0.00022 2.62231 R14 2.19055 0.00000 0.00000 0.00001 0.00001 2.19056 A1 2.04674 0.00004 0.00000 0.00063 0.00063 2.04737 A2 2.03620 -0.00002 0.00000 -0.00014 -0.00014 2.03605 A3 1.80643 0.00005 0.00000 0.00077 0.00077 1.80720 A4 1.95470 -0.00002 0.00000 -0.00065 -0.00065 1.95405 A5 1.82353 -0.00002 0.00000 -0.00006 -0.00006 1.82347 A6 1.74526 -0.00003 0.00000 -0.00058 -0.00058 1.74468 A7 2.22244 -0.00003 0.00000 -0.00013 -0.00013 2.22231 A8 2.02239 0.00002 0.00000 0.00010 0.00010 2.02250 A9 2.03502 0.00001 0.00000 0.00003 0.00003 2.03506 A10 2.18129 -0.00001 0.00000 -0.00007 -0.00007 2.18122 A11 2.06314 0.00001 0.00000 0.00005 0.00005 2.06319 A12 2.03872 0.00001 0.00000 0.00001 0.00001 2.03873 A13 2.02795 -0.00000 0.00000 -0.00007 -0.00007 2.02787 A14 2.00509 -0.00001 0.00000 -0.00009 -0.00009 2.00500 A15 1.96046 0.00001 0.00000 0.00019 0.00019 1.96065 A16 1.94751 0.00000 0.00000 -0.00007 -0.00007 1.94744 A17 1.75003 -0.00000 0.00000 0.00002 0.00002 1.75005 A18 1.73306 0.00000 0.00000 0.00008 0.00008 1.73313 A19 3.07324 -0.00001 0.00000 -0.00017 -0.00017 3.07307 A20 3.09898 0.00002 0.00000 0.00015 0.00015 3.09914 A21 3.19412 0.00001 0.00000 -0.00073 -0.00073 3.19339 A22 3.14560 -0.00037 0.00000 -0.00472 -0.00472 3.14087 A23 3.09890 -0.00008 0.00000 -0.00285 -0.00285 3.09605 A24 3.05021 -0.00000 0.00000 -0.00480 -0.00480 3.04540 D1 2.86736 -0.00002 0.00000 -0.00022 -0.00022 2.86714 D2 -0.36543 -0.00002 0.00000 -0.00017 -0.00018 -0.36560 D3 0.47768 -0.00000 0.00000 0.00026 0.00026 0.47794 D4 -2.75511 -0.00000 0.00000 0.00030 0.00030 -2.75481 D5 -1.41920 0.00001 0.00000 0.00054 0.00054 -1.41865 D6 1.63120 0.00001 0.00000 0.00059 0.00059 1.63178 D7 -0.04453 0.00000 0.00000 0.00029 0.00029 -0.04424 D8 3.10598 0.00002 0.00000 0.00103 0.00103 3.10701 D9 -3.09436 0.00000 0.00000 0.00025 0.00025 -3.09411 D10 0.05616 0.00002 0.00000 0.00098 0.00098 0.05714 D11 0.32227 0.00001 0.00000 0.00056 0.00056 0.32283 D12 2.64094 0.00000 0.00000 0.00026 0.00026 2.64120 D13 -1.67843 0.00001 0.00000 0.00043 0.00043 -1.67799 D14 -2.82813 -0.00000 0.00000 -0.00017 -0.00017 -2.82830 D15 -0.50947 -0.00001 0.00000 -0.00046 -0.00046 -0.50993 D16 1.45435 -0.00001 0.00000 -0.00029 -0.00029 1.45406 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.010566 0.001800 NO RMS Displacement 0.003264 0.001200 NO Predicted change in Energy=-1.091173D-06 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4531 -DE/DX = 0.0 ! ! R2 R(1,9) 1.4216 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,12) 1.4252 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3546 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0866 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4537 -DE/DX = 0.0 ! ! R8 R(3,7) 1.084 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0827 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0829 -DE/DX = 0.0 ! ! R11 R(4,15) 2.1253 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1603 -DE/DX = 0.0 ! ! R13 R(12,13) 1.3877 -DE/DX = 0.0 ! ! R14 R(13,14) 1.1592 -DE/DX = 0.0 ! ! A1 A(2,1,9) 117.3058 -DE/DX = 0.0 ! ! A2 A(2,1,11) 116.6573 -DE/DX = 0.0 ! ! A3 A(2,1,12) 103.5451 -DE/DX = 0.0001 ! ! A4 A(9,1,11) 111.9588 -DE/DX = 0.0 ! ! A5 A(9,1,12) 104.4772 -DE/DX = 0.0 ! ! A6 A(11,1,12) 99.9628 -DE/DX = 0.0 ! ! A7 A(1,2,3) 127.3289 -DE/DX = 0.0 ! ! A8 A(1,2,8) 115.8805 -DE/DX = 0.0 ! ! A9 A(3,2,8) 116.6002 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.9749 -DE/DX = 0.0 ! ! A11 A(2,3,7) 118.2121 -DE/DX = 0.0 ! ! A12 A(4,3,7) 116.8108 -DE/DX = 0.0 ! ! A13 A(3,4,5) 116.1887 -DE/DX = 0.0 ! ! A14 A(3,4,6) 114.878 -DE/DX = 0.0 ! ! A15 A(3,4,15) 112.337 -DE/DX = 0.0 ! ! A16 A(5,4,6) 111.58 -DE/DX = 0.0 ! ! A17 A(5,4,15) 100.2707 -DE/DX = 0.0 ! ! A18 A(6,4,15) 99.3011 -DE/DX = 0.0 ! ! A19 L(1,9,10,14,-1) 176.0738 -DE/DX = 0.0 ! ! A20 L(1,12,13,6,-1) 177.5675 -DE/DX = 0.0 ! ! A21 L(12,13,14,6,-1) 182.9677 -DE/DX = 0.0 ! ! A22 L(1,9,10,14,-2) 179.9588 -DE/DX = -0.0004 ! ! A23 L(1,12,13,6,-2) 177.3906 -DE/DX = -0.0001 ! ! A24 L(12,13,14,6,-2) 174.4888 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 164.2752 -DE/DX = 0.0 ! ! D2 D(9,1,2,8) -20.9475 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 27.3839 -DE/DX = 0.0 ! ! D4 D(11,1,2,8) -157.8388 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -81.2829 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 93.4944 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -2.5347 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) 178.0188 -DE/DX = 0.0 ! ! D9 D(8,2,3,4) -177.2795 -DE/DX = 0.0 ! ! D10 D(8,2,3,7) 3.2741 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 18.4967 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) 151.3296 -DE/DX = 0.0 ! ! D13 D(2,3,4,15) -96.1419 -DE/DX = 0.0 ! ! D14 D(7,3,4,5) -162.0498 -DE/DX = 0.0 ! ! D15 D(7,3,4,6) -29.2169 -DE/DX = 0.0 ! ! D16 D(7,3,4,15) 83.3115 -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 0.469598D+01 0.119360D+02 0.398142D+02 x 0.267721D+01 0.680478D+01 0.226983D+02 y -0.244666D+01 -0.621880D+01 -0.207437D+02 z 0.298306D+01 0.758218D+01 0.252914D+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 0.186210D+03 0.275935D+02 0.307019D+02 aniso 0.117057D+03 0.173461D+02 0.193001D+02 xx 0.213323D+03 0.316113D+02 0.351723D+02 yx -0.300445D+02 -0.445214D+01 -0.495368D+01 yy 0.188723D+03 0.279658D+02 0.311162D+02 zx 0.482496D+02 0.714985D+01 0.795528D+01 zy -0.229603D+02 -0.340236D+01 -0.378563D+01 zz 0.156584D+03 0.232033D+02 0.258172D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.07997200 -0.02150427 -0.02149280 6 -1.63747474 1.35618510 1.77209199 6 -0.86398449 2.56727682 3.89037595 6 1.72093274 2.62102706 4.81880863 1 3.17691470 2.13711041 3.46526553 1 2.21587401 4.29173390 5.89180137 1 -2.26549663 3.56651886 5.00087904 1 -3.61848693 1.55611021 1.27021364 6 -1.33629575 -1.66946261 -1.73112498 7 -2.31883016 -2.92338011 -3.23771024 1 1.65834224 -0.84699795 0.70803235 1 0.94365965 1.91784144 -1.58489125 6 2.06530990 3.80892127 -3.01435875 7 3.11166380 5.24045778 -4.30058018 35 2.39313790 -0.17417901 7.62357788 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.469598D+01 0.119360D+02 0.398142D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.469598D+01 0.119360D+02 0.398142D+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 0.186210D+03 0.275935D+02 0.307019D+02 aniso 0.117057D+03 0.173461D+02 0.193001D+02 xx 0.146000D+03 0.216350D+02 0.240722D+02 yx 0.159481D+02 0.236326D+01 0.262949D+01 yy 0.160886D+03 0.238409D+02 0.265266D+02 zx 0.317141D+02 0.469955D+01 0.522895D+01 zy -0.556344D+01 -0.824417D+00 -0.917287D+00 zz 0.251743D+03 0.373045D+02 0.415069D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C6H6Br1N2(1-)\BESSELMAN \06-Feb-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-311+G(2d,p) Freq\\C6H6N2Br(-1)\\-1,1\C,-0.0424590758,-0.0112518881, 0.0109727612\C,-0.0293084861,-0.0474488408,1.4636092874\C,1.0541212666 ,-0.0226325118,2.276231605\C,2.4353826263,-0.0064188035,1.8233100181\H ,2.5978538185,0.2931476884,0.7956422845\H,3.1295366761,0.4826606906,2. 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ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 34 minutes 22.8 seconds. Elapsed time: 0 days 0 hours 34 minutes 29.0 seconds. File lengths (MBytes): RWF= 201 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 6 18:07:52 2024.